Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF86 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0744,.9519,-.4639;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2824,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1829;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0228,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211497/Gau-36646.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211497/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF86 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 9 10 11 13 13 15 15 17 17 19 19 22 22 25 25 2 3 14 16 7 9 15 13 22 17 8 11 23 10 12 18 19 25 14 21 16 26 18 27 20 21 23 24 26 27 0.9625 0.9826 1.8406 1.8725 1.7577 1.8529 0.9742 0.9776 1.8394 0.9629 0.9623 0.9941 1.7839 0.9917 0.9621 1.7728 1.6711 1.6688 0.9753 1.6909 0.9737 1.8382 0.9801 1.8207 0.9621 0.9891 0.9787 0.9618 0.9798 0.9794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 14 3 3 3 8 8 11 4 4 4 10 10 12 5 5 14 4 4 16 6 6 18 10 10 20 5 5 23 11 11 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 8 11 23 11 23 23 10 12 18 12 18 18 14 21 21 16 26 26 18 27 27 20 21 21 23 24 24 26 27 27 105.6889 117.0988 121.0486 95.4574 98.2261 113.0427 117.8687 98.334 99.5988 106.4405 122.7254 109.1388 113.9799 123.9706 97.2188 106.1384 96.2275 115.9153 103.8511 115.6178 104.1518 103.992 95.2192 95.1044 103.64 98.3663 94.5368 104.7291 104.0342 104.8169 95.9397 111.3886 104.5465 99.3019 98.783 103.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 13 9 7 1 1 9 13 7 15 17 1 9 13 9 7 1 1 9 13 7 15 17 3 4 5 10 11 14 16 18 21 23 26 27 3 4 5 10 11 14 16 18 21 23 26 27 7 15 22 19 25 13 15 17 19 22 25 25 7 15 22 19 25 13 15 17 19 22 25 25 5 5 3 1 6 6 6 1 4 6 3 1 5 5 3 1 6 6 6 1 4 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5336 169.4603 177.1422 174.2928 170.7584 168.5879 170.7415 177.8613 175.517 172.689 168.5991 189.9699 186.6904 186.0855 173.1919 187.435 183.9948 175.4977 180.7512 175.6583 172.0645 189.064 176.3859 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 14 14 14 16 16 16 2 2 3 3 16 16 2 2 3 3 14 14 3 3 8 8 11 11 3 3 8 8 23 23 10 10 12 12 18 18 4 4 10 10 12 12 4 4 12 12 18 18 5 5 14 14 14 14 21 21 4 4 16 16 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 25 8 11 23 8 11 23 8 11 23 5 21 5 21 5 21 4 26 4 26 4 26 5 24 5 24 5 24 26 27 26 27 26 27 16 26 16 26 16 26 6 27 6 27 6 27 20 21 20 21 20 21 10 20 10 20 23 24 23 24 11 27 11 27 11 26 11 26 21.5155 134.9349 -114.9453 141.6504 -104.9302 5.1897 -105.2089 8.2104 118.3303 114.6763 -126.1485 4.9667 124.1419 -94.9253 24.2498 139.7494 -125.3377 -107.2211 -12.3082 -9.4302 85.4827 -12.3756 -124.7474 -143.684 103.9442 88.7647 -23.6071 -11.3974 92.7292 110.4026 -145.4709 -112.5559 -8.4294 -16.4702 -111.5279 -151.3206 113.6217 81.9644 -13.0933 -84.5128 14.2096 30.139 128.8615 141.801 -119.4765 153.3588 44.6481 -63.5728 -172.2835 54.704 -54.0067 69.7204 -40.8787 -43.3357 -153.9348 8.2283 115.5371 -103.1312 4.1776 111.2414 11.6294 7.0849 -92.5271 -9.0488 91.0317 -112.9627 -12.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 609.1563586702 27 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= 306 RedAO= T EigKep= 2.82D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 101 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00106 0.00156 0.00187 0.00320 0.00367 0.00421 0.00495 0.00543 0.00615 0.00677 0.00792 0.00909 0.00956 0.01046 0.01185 0.01285 0.01400 0.01686 0.01924 0.02188 0.02337 0.02611 0.02919 0.03121 0.03333 0.03612 0.03975 0.04083 0.04200 0.04445 0.04658 0.04707 0.04782 0.05055 0.05186 0.05443 0.05598 0.05776 0.05845 0.05972 0.06025 0.06093 0.06422 0.06474 0.06571 0.06739 0.07353 0.07404 0.07694 0.07855 0.08083 0.08306 0.08590 0.09835 0.09936 0.15393 0.40142 0.44358 0.45492 0.46540 0.47845 0.48507 0.48851 0.50363 0.51126 0.51485 0.52800 0.53792 0.54930 0.55028 0.55174 0.55486 0.56421 0.60002 -1.04807588e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.82374 1.85728 3.48421 3.49974 3.39232 3.45430 1.85098 1.84937 3.48688 1.84769 1.82354 1.87127 3.39340 1.86741 1.82363 3.45525 3.28775 3.29818 1.84974 3.28583 1.84761 3.48678 1.85084 3.48367 1.82384 1.86887 1.85724 1.82377 1.85534 1.85572 1.85333 2.10967 2.11923 1.74401 1.73837 1.82489 2.15593 1.76506 1.69041 1.86188 2.15885 1.76239 1.90682 2.05471 1.67182 1.85506 1.90149 2.06542 1.80226 1.86344 1.87328 1.83068 1.65815 1.69370 1.83136 1.69195 1.65588 1.92317 1.76627 1.83631 1.74569 2.11352 1.85262 1.70153 1.70447 1.79931 2.97010 3.08665 2.93116 3.00081 2.98245 2.93456 3.00192 3.04070 3.07577 2.94072 3.01758 2.93674 3.36095 3.25246 3.07662 3.09117 3.29578 3.20421 3.05361 3.06734 3.13122 2.92073 3.32576 3.10589 0.07047 2.14261 -2.36823 2.30443 -1.90661 -0.13427 -2.14910 -0.07696 1.69538 2.29592 -2.07307 0.29706 2.21126 -1.47301 0.44119 2.54452 -2.07316 -1.74079 -0.07529 0.03921 1.70471 0.13369 2.37254 -2.30279 -0.06394 1.90853 -2.13580 -0.05770 1.75045 2.23209 -2.24295 -1.75985 0.04829 -0.53087 -2.23158 -2.68003 1.90244 1.41716 -0.28355 -1.41356 0.28428 0.53838 2.23622 2.69193 -1.89342 2.83050 0.91037 -1.20280 -3.12293 1.07089 -0.84925 0.94046 -1.05933 -0.97241 -2.97220 -0.29570 -2.29583 -2.21772 2.06534 1.87683 0.16415 0.04189 -1.67079 -0.04235 1.66831 -1.87801 -0.16735 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00018 -0.00009 -0.00038 -0.00032 0.00004 -0.00001 0.00017 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00016 0.00005 -0.00001 0.00008 0.00000 0.00005 -0.00001 0.00029 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00008 -0.00058 -0.00048 0.00056 0.00018 0.00057 0.00013 -0.00005 -0.00030 0.00003 -0.00006 0.00031 -0.00007 -0.00057 -0.00028 -0.00001 0.00015 0.00077 -0.00007 -0.00035 -0.00023 -0.00003 0.00005 -0.00008 -0.00006 -0.00021 0.00035 0.00008 0.00023 -0.00006 -0.00001 0.00004 -0.00007 -0.00003 0.00024 -0.00005 -0.00029 0.00032 -0.00020 0.00018 -0.00046 -0.00039 -0.00033 -0.00023 0.00009 -0.00006 0.00010 -0.00024 0.00012 -0.00036 -0.00029 0.00004 -0.00001 -0.00004 0.00011 0.00012 -0.00001 0.00027 0.00005 -0.00015 -0.00073 -0.00057 -0.00032 -0.00102 -0.00085 -0.00061 -0.00040 -0.00023 0.00001 0.00079 0.00023 0.00047 -0.00009 0.00008 -0.00048 -0.00022 -0.00022 -0.00015 -0.00015 0.00056 0.00056 0.00066 0.00082 0.00083 0.00099 0.00060 0.00076 0.00017 0.00013 0.00044 0.00039 0.00049 0.00044 0.00025 0.00024 0.00089 0.00088 0.00034 0.00033 -0.00002 -0.00016 -0.00021 -0.00035 0.00053 0.00039 -0.00020 -0.00028 -0.00101 -0.00108 0.00004 -0.00004 -0.00013 -0.00030 0.00018 0.00001 -0.00049 -0.00045 -0.00005 -0.00001 -0.00015 -0.00040 -0.00013 -0.00037 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00013 0.00001 -0.00011 -0.00006 -0.00000 -0.00003 0.00029 -0.00002 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00008 -0.00008 -0.00006 0.00002 -0.00008 -0.00000 -0.00026 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00023 -0.00001 -0.00007 0.00011 -0.00024 0.00021 0.00008 -0.00014 0.00001 -0.00011 -0.00005 -0.00007 -0.00024 0.00001 -0.00004 -0.00001 0.00034 0.00001 0.00009 0.00015 0.00002 -0.00013 0.00015 0.00001 0.00013 0.00002 -0.00001 -0.00012 0.00005 -0.00002 -0.00010 0.00010 0.00003 -0.00012 0.00001 0.00029 0.00020 -0.00003 -0.00005 0.00023 0.00004 -0.00021 0.00003 -0.00002 0.00017 0.00005 -0.00031 0.00002 0.00006 0.00001 0.00016 0.00008 0.00006 -0.00011 -0.00006 0.00004 0.00015 -0.00030 -0.00008 -0.00013 0.00002 -0.00004 0.00015 0.00029 0.00024 -0.00008 0.00007 0.00001 -0.00030 -0.00014 -0.00027 -0.00011 -0.00033 -0.00017 0.00034 0.00021 0.00034 0.00020 0.00023 0.00009 -0.00031 -0.00044 -0.00033 -0.00047 -0.00024 -0.00037 0.00020 0.00020 0.00044 0.00044 0.00033 0.00034 -0.00000 -0.00013 0.00030 0.00017 -0.00001 -0.00013 0.00016 0.00029 0.00009 0.00022 0.00030 0.00043 0.00002 0.00000 -0.00043 -0.00044 0.00003 0.00001 0.00002 0.00008 -0.00009 -0.00003 0.00035 0.00030 0.00016 0.00011 -0.00020 -0.00010 -0.00022 -0.00012 -0.00013 -0.00014 -0.00014 -0.00015 -0.00000 0.00001 0.00004 -0.00008 -0.00049 -0.00038 0.00004 -0.00004 0.00045 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00008 -0.00002 0.00001 -0.00000 -0.00000 -0.00020 -0.00000 0.00036 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00035 -0.00049 0.00049 0.00029 0.00034 0.00034 0.00004 -0.00045 0.00004 -0.00017 0.00025 -0.00014 -0.00081 -0.00027 -0.00005 0.00014 0.00111 -0.00006 -0.00025 -0.00008 -0.00001 -0.00008 0.00008 -0.00005 -0.00008 0.00036 0.00007 0.00011 -0.00002 -0.00003 -0.00006 0.00003 -0.00000 0.00012 -0.00004 0.00000 0.00052 -0.00022 0.00013 -0.00023 -0.00036 -0.00053 -0.00020 0.00007 0.00011 0.00015 -0.00054 0.00014 -0.00030 -0.00028 0.00020 0.00007 0.00003 -0.00000 0.00006 0.00003 0.00042 -0.00026 -0.00023 -0.00086 -0.00055 -0.00036 -0.00087 -0.00056 -0.00037 -0.00047 -0.00016 0.00003 0.00049 0.00008 0.00021 -0.00020 -0.00025 -0.00066 0.00012 -0.00001 0.00018 0.00005 0.00079 0.00065 0.00035 0.00038 0.00049 0.00052 0.00036 0.00039 0.00037 0.00033 0.00087 0.00083 0.00082 0.00078 0.00024 0.00011 0.00118 0.00105 0.00033 0.00019 0.00014 0.00013 -0.00012 -0.00013 0.00083 0.00082 -0.00018 -0.00027 -0.00144 -0.00153 0.00007 -0.00003 -0.00010 -0.00022 0.00009 -0.00002 -0.00015 -0.00016 0.00011 0.00010 -0.00035 -0.00049 -0.00035 -0.00049 -0.00014 -0.00017 -0.00010 -0.00013 1.82373 1.85729 3.48426 3.49966 3.39183 3.45392 1.85102 1.84933 3.48733 1.84771 1.82353 1.87126 3.39341 1.86741 1.82363 3.45523 3.28783 3.29816 1.84975 3.28583 1.84760 3.48657 1.85084 3.48403 1.82384 1.86886 1.85723 1.82377 1.85535 1.85569 1.85337 2.10932 2.11874 1.74450 1.73866 1.82523 2.15627 1.76509 1.68996 1.86192 2.15868 1.76265 1.90668 2.05391 1.67155 1.85501 1.90164 2.06653 1.80221 1.86318 1.87320 1.83068 1.65806 1.69378 1.83131 1.69187 1.65624 1.92324 1.76638 1.83630 1.74566 2.11346 1.85265 1.70153 1.70459 1.79927 2.97010 3.08717 2.93094 3.00094 2.98223 2.93420 3.00139 3.04050 3.07584 2.94083 3.01774 2.93619 3.36109 3.25217 3.07635 3.09137 3.29586 3.20424 3.05361 3.06740 3.13125 2.92115 3.32550 3.10566 0.06961 2.14206 -2.36859 2.30356 -1.90717 -0.13464 -2.14957 -0.07712 1.69541 2.29640 -2.07299 0.29726 2.21105 -1.47326 0.44053 2.54464 -2.07318 -1.74061 -0.07525 0.04000 1.70536 0.13404 2.37292 -2.30230 -0.06342 1.90889 -2.13541 -0.05733 1.75078 2.23297 -2.24211 -1.75904 0.04907 -0.53063 -2.23147 -2.67885 1.90349 1.41749 -0.28336 -1.41342 0.28441 0.53826 2.23609 2.69276 -1.89260 2.83032 0.91009 -1.20424 -3.12446 1.07095 -0.84927 0.94036 -1.05954 -0.97232 -2.97222 -0.29584 -2.29598 -2.21761 2.06544 1.87648 0.16366 0.04154 -1.67128 -0.04249 1.66814 -1.87811 -0.16748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001308 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.199798e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 9 10 11 13 13 15 15 17 17 19 19 22 22 25 25 2 3 14 16 7 9 15 13 22 17 8 11 23 10 12 18 19 25 14 21 16 26 18 27 20 21 23 24 26 27 0.9651 0.9828 1.8438 1.852 1.7951 1.8279 0.9795 0.9786 1.8452 0.9778 0.965 0.9902 1.7957 0.9882 0.965 1.8284 1.7398 1.7453 0.9788 1.7388 0.9777 1.8451 0.9794 1.8435 0.9651 0.989 0.9828 0.9651 0.9818 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 14 3 3 3 8 8 11 4 4 4 10 10 12 5 5 14 4 4 16 6 6 18 10 10 20 5 5 23 11 11 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 8 11 23 11 23 23 10 12 18 12 18 18 14 21 21 16 26 26 18 27 27 20 21 21 23 24 24 26 27 27 106.1882 120.875 121.4231 99.9243 99.6014 104.5585 123.5256 101.1303 96.8535 106.6778 123.6927 100.9778 109.2528 117.7265 95.7881 106.2873 108.9476 118.3398 103.2621 106.767 107.3311 104.8905 95.0048 97.0419 104.9293 96.9418 94.8749 110.1896 101.2 105.2129 100.0208 121.0958 106.147 97.4903 97.659 103.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 13 9 7 1 1 9 13 7 15 17 1 9 13 9 7 1 1 9 13 7 15 3 4 5 10 11 14 16 18 21 23 26 27 3 4 5 10 11 14 16 18 21 23 26 7 15 22 19 25 13 15 17 19 22 25 25 7 15 22 19 25 13 15 17 19 22 25 5 5 3 1 6 6 6 1 4 6 3 1 5 5 3 1 6 6 6 1 4 6 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8519 167.943 171.934 170.882 168.1377 171.9976 174.2196 176.2284 168.4909 172.8948 168.2626 192.5682 186.3525 176.2775 177.111 188.8346 183.5877 174.9589 175.7457 179.4057 167.3458 190.5518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 14 14 14 16 16 16 2 2 3 3 16 16 2 2 3 3 14 14 3 3 8 8 11 11 3 3 8 8 23 23 10 10 12 12 18 18 4 4 10 10 12 12 4 4 12 12 18 18 5 5 14 14 14 14 21 21 4 4 16 16 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 8 11 23 8 11 23 8 11 23 5 21 5 21 5 21 4 26 4 26 4 26 5 24 5 24 5 24 26 27 26 27 26 27 16 26 16 26 16 26 6 27 6 27 6 27 20 21 20 21 20 21 10 20 10 20 23 24 23 24 11 27 11 27 11 26 11 4.0376 122.7624 -135.6896 132.0343 -109.2408 -7.6928 -123.1345 -4.4096 97.1384 131.5463 -118.7781 17.0201 126.6956 -84.3972 25.2784 145.7904 -118.7835 -99.7402 -4.3141 2.2466 97.6727 7.6598 135.9365 -131.9403 -3.6637 109.3508 -122.3726 -3.306 100.2932 127.8895 -128.5113 -100.8321 2.7671 -30.4165 -127.8602 -153.5546 109.0016 81.1974 -16.2464 -80.9909 16.288 30.847 128.1259 154.236 -108.4852 162.1758 52.1603 -68.9154 -178.9309 61.3573 -48.6582 53.8846 -60.6949 -55.7149 -170.2945 -16.9423 -131.5412 -127.066 118.3352 107.5346 9.4052 2.4003 -95.729 -2.4265 95.5871 -107.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261596249 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0744,.9519,-.464;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2825,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1828;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0229,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; 0.000000 0.962474 0.000000 0.982555 1.550233 0.000000 3.166209 3.926755 3.472893 0.000000 3.097732 3.743712 2.986981 4.570785 0.000000 4.123829 5.058032 3.821726 3.647425 2.710900 0.000000 2.724010 3.237075 1.757709 4.303934 3.316230 3.499273 0.000000 3.339805 3.645080 2.365773 5.039004 4.162879 4.388938 0.962300 0.000000 4.235997 5.100364 4.530616 1.852911 4.379836 3.047400 5.162647 6.041666 0.000000 4.091398 4.926960 4.481306 2.431126 3.842873 3.024975 5.252980 6.179875 0.991707 0.000000 2.987487 3.645122 2.141109 3.732904 3.698069 3.137744 0.994117 1.567094 4.622332 4.880978 0.000000 5.153647 5.989318 5.477385 2.520145 5.246882 3.766546 6.085265 6.950572 0.962102 1.561902 5.493314 0.000000 2.806143 3.389449 3.013637 4.312359 0.977563 3.209980 3.817934 4.671141 4.132504 3.471924 4.164910 4.978001 0.000000 1.840571 2.434746 2.167281 3.759175 1.537320 3.391928 3.299241 4.120623 3.990107 3.474934 3.651168 4.894627 0.975307 0.000000 2.831630 3.471861 3.077031 0.974206 4.823495 4.123640 3.948647 4.553555 2.816048 3.336140 3.395350 3.481142 4.601818 3.888863 0.000000 1.872543 2.508361 2.235695 1.534914 4.180968 4.025393 3.414331 4.040592 3.149158 3.404824 3.086954 3.950671 3.909005 3.097127 0.973734 0.000000 4.608072 5.564463 4.326976 3.440593 3.632640 0.962885 3.969760 4.806183 2.744575 2.999197 3.384953 3.322093 4.037328 4.123815 3.979724 4.111703 0.000000 4.381691 5.340865 4.300696 2.720596 3.771580 1.527331 4.322273 5.199663 1.772803 2.123143 3.723145 2.357821 3.938074 3.953979 3.424046 3.644303 0.980059 0.000000 4.298749 5.016916 4.764876 3.801130 3.242721 3.474875 5.645478 6.593794 2.657645 1.671091 5.548656 3.110623 2.677776 3.045037 4.558468 4.307289 3.837000 3.238876 0.000000 5.056336 5.815828 5.403138 4.445613 3.474790 3.418956 6.056096 7.015466 3.033588 2.129751 5.935797 3.347377 3.109961 3.669571 5.253468 5.068188 3.759922 3.277260 0.962143 0.000000 3.620811 4.329227 4.019720 3.805659 2.290033 3.094136 4.881772 5.817732 3.021538 2.138311 4.915279 3.689758 1.690926 2.148691 4.414305 3.989205 3.667723 3.250155 0.989051 1.546173 0.000000 4.009190 4.624326 3.433100 5.445940 1.839420 2.781390 2.754768 3.404930 5.387165 5.095454 3.215403 6.249066 2.802618 3.075493 5.559017 5.010704 3.668949 4.230429 4.821607 4.869655 3.963101 0.000000 3.437151 4.044663 2.705102 4.970852 2.171149 2.803788 1.783910 2.442222 5.219828 5.065839 2.309427 6.124300 3.009362 2.965864 4.940265 4.387338 3.580058 4.111483 5.047730 5.237314 4.198066 0.978693 0.000000 4.599546 5.318521 4.017648 5.493259 2.366234 2.318102 3.161929 3.827825 5.228629 5.011655 3.365604 6.017767 3.322897 3.669954 5.702623 5.300896 3.130252 3.841275 4.870772 4.770951 4.136264 0.961845 1.534880 0.000000 3.816115 4.591292 3.270025 3.014790 4.596400 3.042799 2.654959 3.138669 3.858596 4.424556 1.668773 4.563045 4.950789 4.484606 2.805216 3.010667 2.786329 2.981356 5.532463 5.868784 5.165479 4.338503 3.612439 4.188013 0.000000 3.319464 4.081794 2.990624 2.157307 4.606562 3.303108 2.936424 3.480506 3.343235 3.947969 2.067246 4.058301 4.766878 4.187921 1.838231 2.155402 3.059208 2.937957 5.152115 5.616672 4.852407 4.719725 4.002186 4.687571 0.979849 0.000000 4.012855 4.891077 3.534384 2.987301 4.161979 2.179977 2.942723 3.603028 3.334321 3.852920 2.059896 4.021384 4.564363 4.272440 3.089165 3.291248 1.820711 2.134899 4.926133 5.140193 4.610047 3.939278 3.393635 3.632774 0.979409 1.533784 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8236,.0188,2.1507;1.226,.1205,3.019;1.5716,-.0722,1.5201;-1.2822,-1.9074,.7795;.4296,2.2689,.0584;-.2223,.4238,-1.8177;2.6211,-.2192,.1178;3.5293,-.5022,.2633;-2.4637,-.9974,-.3201;-2.6268,-.0581,-.0467;2.1585,-.977,-.3295;-3.3157,-1.3464,-.5994;-.1937,2.2652,.8115;.1199,1.53,1.3705;-.5328,-2.3021,1.2608;-.1041,-1.5421,1.693;-.5838,-.373,-2.2197;-1.3163,-.6232,-1.6187;-2.7289,1.5742,.2961;-2.982,1.9838,-.537;-1.7894,1.8488,.4378;1.853,2.1302,-1.0983;2.2069,1.298,-.7241;1.5633,1.8927,-1.9842;1.1605,-2.1508,-.9706;.6004,-2.328,-.1864;.5912,-1.5772,-1.5238; 0.7577617 0.6789595 0.5632423 -19.12873 -19.12802 -19.12536 -19.12348 -19.12212 -19.12193 -19.11473 -19.11445 -19.11299 -1.03103 -1.02450 -1.01868 -1.01578 -1.00942 -1.00628 -1.00438 -0.99466 -0.99101 -0.54791 -0.53962 -0.53624 -0.53269 -0.53168 -0.52738 -0.52376 -0.52137 -0.52029 -0.43539 -0.43239 -0.41839 -0.40956 -0.40734 -0.39799 -0.39196 -0.38505 -0.37249 -0.33092 -0.32898 -0.32587 -0.32283 -0.32213 -0.32042 -0.31754 -0.31550 -0.31318 0.00118 0.03864 0.04404 0.05567 0.07455 0.08490 0.09281 0.10244 0.10589 0.11447 0.12476 0.13655 0.13738 0.14467 0.14765 0.15071 0.15568 0.16893 0.17972 0.18317 0.18871 0.19614 0.20176 0.20628 0.21015 0.21701 0.22152 0.22387 0.23221 0.24445 0.24578 0.25141 0.25397 0.26333 0.26840 0.27422 0.27970 0.28212 0.28455 0.29189 0.29624 0.29917 0.31135 0.31317 0.34453 0.36252 0.37352 0.41775 0.45577 0.46301 0.46365 0.46928 0.49156 0.50719 0.51220 0.52487 0.53426 0.53815 0.55208 0.57110 0.57846 0.58042 0.58395 0.60189 0.60906 0.62550 0.63562 0.64644 0.65423 0.66568 0.67836 0.68662 0.94227 0.94383 0.94893 0.96077 0.96749 0.97444 0.98353 0.98851 1.00704 1.01461 1.03789 1.04060 1.04751 1.05524 1.05976 1.06256 1.06679 1.08400 1.08965 1.10454 1.10725 1.11377 1.11491 1.13338 1.14196 1.14982 1.16730 1.22083 1.23433 1.24211 1.25555 1.25799 1.27788 1.28829 1.30830 1.32214 1.33304 1.35076 1.35667 1.37140 1.38062 1.39234 1.41036 1.42375 1.43619 1.44143 1.44608 1.46786 1.47262 1.50118 1.51478 1.54470 1.56174 1.57633 1.58966 1.60666 1.60712 1.62314 1.63283 1.63604 1.64433 1.67071 1.69347 1.71210 1.72607 1.73432 1.75529 1.78054 1.78935 1.81001 1.85425 1.86573 2.01938 2.03579 2.04352 2.05062 2.05892 2.11955 2.25613 2.26719 2.29063 2.29618 2.32442 2.33207 2.34348 2.37605 2.39350 2.40038 2.45851 2.50260 2.57565 2.59578 2.59932 2.60264 2.61997 2.67212 2.68616 2.70104 2.70888 2.72113 2.72747 2.76650 2.77278 2.78481 2.80747 2.81261 2.82795 2.85667 3.06719 3.07889 3.08807 3.09295 3.10336 3.10640 3.12428 3.12900 3.13771 3.14375 3.14668 3.15183 3.15462 3.16366 3.16589 3.17569 3.18369 3.21289 3.29474 3.31555 3.32783 3.32837 3.33483 3.35451 3.35666 3.36751 3.39398 3.66546 3.68215 3.69875 3.71768 3.72625 3.73813 3.74843 3.75990 3.80531 3.90166 3.91750 3.92095 3.92681 3.92684 3.94458 3.95110 3.96011 3.96414 5.00157 5.01283 5.01972 5.02698 5.04109 5.04530 5.06166 5.06904 5.07365 5.37354 5.38530 5.39937 5.41398 5.42588 5.48625 5.49124 5.49645 5.51598 5.65488 5.66949 5.67551 5.68229 5.68761 5.69815 5.73217 5.74761 5.76521 49.88404 49.90166 49.90338 49.92181 49.92480 49.92984 49.94274 49.95352 49.98255 1-A. 1.1524 1.3484 -0.4311 1.8253 -44.0443 -88.4424 -61.5876 -0.8729 15.3635 -6.6955 20.6471 -23.7510 3.1039 -0.8729 15.3635 -6.6955 5.4666 9.2897 43.2445 -26.9816 -31.0699 -10.5779 26.1844 23.2527 -23.2715 1.2108 -848.9979 -1266.5360 -599.1657 5.2262 147.6312 -26.2458 -17.2831 33.2678 -23.2818 -384.1993 -279.3836 -318.1195 -19.8069 75.2924 8.9037 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; 0.000000 0.965080 0.000000 0.982829 1.557630 0.000000 3.199631 3.963319 3.493173 0.000000 3.059279 3.805810 3.020825 4.140437 0.000000 4.411922 5.351120 4.015135 3.686993 2.924293 0.000000 2.753457 3.298249 1.795138 4.222633 3.439301 3.388508 0.000000 3.443960 3.793169 2.463167 5.084009 4.259581 4.170634 0.964976 0.000000 4.394735 5.267369 4.641065 1.827939 4.011707 3.186192 5.110059 6.040821 0.000000 4.304787 5.149588 4.666376 2.347152 3.565353 3.413845 5.321292 6.281718 0.988189 0.000000 3.046345 3.688809 2.211195 3.704514 3.840940 3.093312 0.990232 1.568503 4.640025 5.022477 0.000000 5.273833 6.111031 5.554643 2.431880 4.927122 3.928404 6.008695 6.921794 0.965023 1.562909 5.470451 0.000000 2.807713 3.446568 3.074093 4.076364 0.978645 3.699425 3.956664 4.783393 4.050180 3.459243 4.362549 4.933999 0.000000 1.843765 2.481348 2.233840 3.603157 1.534725 3.858395 3.436341 4.256117 4.012085 3.568034 3.838644 4.925120 0.978838 0.000000 2.820984 3.451809 3.091263 0.979498 4.474996 4.177464 3.917640 4.684149 2.802831 3.277929 3.394421 3.378968 4.389208 3.727177 0.000000 1.851981 2.494966 2.236732 1.551620 3.859213 4.132108 3.383981 4.164557 3.188854 3.421651 3.090171 3.922749 3.699022 2.923346 0.977711 0.000000 4.845271 5.796280 4.507638 3.433674 3.729778 0.977757 3.922689 4.690240 2.802965 3.272974 3.398539 3.387930 4.391712 4.476699 3.995289 4.180748 0.000000 4.561046 5.519268 4.420382 2.712692 3.608768 1.551999 4.229241 5.091010 1.828441 2.343735 3.709979 2.439195 4.082154 4.145985 3.435771 3.693313 0.979422 0.000000 4.449169 5.165635 4.954695 3.656614 3.149856 4.229943 5.854169 6.803858 2.720955 1.739805 5.840179 3.205747 2.726349 3.141355 4.414600 4.211739 4.433908 3.674580 0.000000 5.240418 5.980606 5.655311 4.427220 3.424646 4.357220 6.375608 7.314476 3.206005 2.262177 6.379385 3.581637 3.150368 3.771492 5.239403 5.068769 4.581459 3.902416 0.965134 0.000000 3.738946 4.453927 4.194127 3.623256 2.227760 3.844331 5.104214 6.030352 3.023808 2.161796 5.217853 3.724489 1.738787 2.235067 4.247712 3.854711 4.241104 3.621022 0.988961 1.552562 0.000000 3.877577 4.684744 3.373741 4.553203 1.845175 1.852917 2.754121 3.446275 4.393501 4.300054 3.045251 5.278628 2.808337 3.057281 4.840329 4.409445 2.821951 3.203099 4.467065 4.602906 3.730272 0.000000 3.373830 4.121499 2.686342 4.412144 2.236445 2.238625 1.795710 2.465415 4.639629 4.662887 2.209606 5.557135 3.074810 3.018596 4.502088 4.011684 3.092938 3.497158 4.965695 5.256799 4.188756 0.982807 0.000000 4.685970 5.421216 4.121992 5.510979 2.485058 2.493107 3.298095 3.794952 5.265516 5.144438 3.685799 6.116225 3.450267 3.806379 5.790806 5.348645 3.449157 3.963984 5.188968 5.197682 4.445949 0.965096 1.557204 0.000000 3.935041 4.667104 3.410216 3.012043 4.699968 3.049623 2.720479 3.244079 3.891876 4.574406 1.745322 4.516103 5.169470 4.699069 2.811792 3.051211 2.811680 3.013322 5.843789 6.382606 5.487675 3.931102 3.406231 4.660032 0.000000 3.400216 4.120895 3.094341 2.163152 4.558642 3.341233 2.967310 3.612059 3.373743 4.047995 2.111122 3.997153 4.852422 4.290449 1.845123 2.191510 3.092740 2.978137 5.333831 5.977711 5.033207 4.184863 3.700334 5.028223 0.981801 0.000000 4.184347 5.030183 3.701423 2.969514 4.287781 2.188636 2.969322 3.615977 3.367394 4.039942 2.113608 3.994237 4.848173 4.553267 3.086476 3.337411 1.843480 2.159759 5.333664 5.759558 5.024954 3.396170 3.091211 4.114587 0.982006 1.537882 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.3222,1.9401;.9308,1.8356,2.7079;1.4199,1.303,1.3283;-.5287,-1.5959,1.3653;-.6825,1.9681,-.7365;.2207,-.4748,-2.0662;2.5294,.9548,-.0393;3.456,1.2238,-.0557;-1.7625,-1.8177,.035;-2.3954,-1.0589,.0478;2.5208,-.0354,-.045;-2.3003,-2.6189,.0504;-1.2263,2.1968,.0443;-.6481,1.9603,.7979;.2121,-1.4639,1.9925;.3101,-.4938,2.0649;.1267,-1.4459,-2.0019;-.5874,-1.5875,-1.3467;-3.2993,.4268,.0993;-3.7964,.5428,-.7198;-2.572,1.0957,.0583;.5706,1.3402,-1.9366;1.3642,1.3145,-1.3575;.8208,1.8572,-2.7121;2.1276,-1.7359,-.0479;1.5365,-1.7319,.736;1.498,-1.7234,-.8014; 0.7871147 0.6476867 0.5883523 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 4.53375204e-01 5.30484463e-01 -1.69619344e-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 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 -0.002226926 0.000787206 -0.001617932 0.002564762 0.001052400 -0.000902643 0.000080871 -0.001232852 0.001976506 -0.003031608 -0.001535096 -0.001746808 0.000188808 -0.001625377 0.001848503 0.002236894 -0.002637355 -0.000874554 0.000179746 -0.001274137 -0.001489610 0.001921039 -0.000095526 0.002033631 0.001398549 0.001436777 0.002084380 -0.000230415 -0.000061803 -0.000535636 0.000175051 0.000432619 0.000561018 -0.002482938 0.001428609 -0.000868942 -0.000197671 -0.001453234 -0.002490446 0.001682505 0.003140549 0.001131285 -0.000073181 0.002615668 0.001913517 0.003168692 -0.001734035 -0.000883300 -0.001431753 -0.000803926 0.002938480 -0.000654167 0.002325206 -0.001733284 0.000240747 0.001500920 -0.002067541 -0.002421452 -0.002516931 -0.000776529 0.001693419 -0.000676725 0.000429257 0.000809777 -0.001054320 -0.002407216 0.001221256 0.002783598 0.001466743 -0.002797444 -0.002201524 0.001025796 -0.000645971 0.000715423 0.002411824 0.000210712 0.001792839 -0.000922428 -0.001579301 -0.001108974 -0.000504069 0.003168692 0.001658128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329569756969 -688.329570403404 -0.000000646435 -688.329570405557 -0.000000002153 -688.329570410045 -0.000000004488 -688.329570410209 -0.000000000163 -688.329570410 5 6.859638365582e+02 -2.847714727157e+03 8.633019855674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT46079.600S Sat Oct 1 13:38:10 2022 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 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 -0.736981 0.339630 0.411454 0.379778 0.379850 0.301563 -0.793010 0.342011 -0.797027 0.446169 0.442155 0.341829 -0.764032 0.373336 -0.736874 0.367583 -0.675127 0.395263 -0.756299 0.311365 0.437839 -0.694149 0.405311 0.301665 -0.796035 0.383847 0.388884 -0.00000 -19.13129 -19.13103 -19.13089 -19.12754 -19.12220 -19.11472 -19.11293 -19.11128 -19.11098 -1.03053 -1.02152 -1.01910 -1.01497 -1.00915 -1.00340 -0.99739 -0.99505 -0.98698 -0.55223 -0.53978 -0.53877 -0.53118 -0.52800 -0.52535 -0.52239 -0.52028 -0.51764 -0.43897 -0.42852 -0.41695 -0.41368 -0.40203 -0.39323 -0.38704 -0.38621 -0.36782 -0.33328 -0.33028 -0.32755 -0.32586 -0.32196 -0.31868 -0.31543 -0.31199 -0.31066 0.00458 0.03785 0.05004 0.05341 0.07436 0.08393 0.09312 0.10291 0.10542 0.11604 0.12528 0.13377 0.13874 0.14000 0.14910 0.15433 0.15644 0.16816 0.17848 0.18318 0.18969 0.19153 0.19904 0.21276 0.21542 0.21835 0.22765 0.23168 0.23783 0.24559 0.24991 0.25310 0.25881 0.26172 0.26835 0.27050 0.27529 0.28038 0.28435 0.28773 0.29428 0.30025 0.30654 0.31388 0.33666 0.34911 0.36798 0.42860 0.45861 0.46072 0.46452 0.48519 0.49981 0.50259 0.51332 0.52845 0.53552 0.55398 0.55998 0.56905 0.57292 0.58606 0.59433 0.59646 0.60569 0.61439 0.63020 0.63629 0.66276 0.66627 0.66842 0.68999 0.93404 0.94351 0.95323 0.96530 0.97694 0.98785 0.99244 1.00465 1.01167 1.02679 1.02920 1.03337 1.04929 1.05048 1.06336 1.06929 1.08091 1.08500 1.09216 1.10126 1.10943 1.11400 1.12650 1.12916 1.13348 1.15405 1.17733 1.21484 1.22868 1.24957 1.25663 1.27428 1.27566 1.29087 1.30097 1.31100 1.32321 1.33667 1.36170 1.37032 1.37660 1.39203 1.39901 1.41504 1.42467 1.43272 1.44056 1.46998 1.47749 1.49929 1.50874 1.53640 1.57234 1.57367 1.58180 1.59344 1.59786 1.61101 1.62084 1.63899 1.64258 1.67391 1.69792 1.70985 1.72378 1.73823 1.77009 1.77683 1.79332 1.84918 1.85749 1.86291 2.02157 2.03569 2.03728 2.05024 2.05777 2.24095 2.24786 2.26230 2.28121 2.30480 2.30976 2.31586 2.33598 2.36777 2.37744 2.39013 2.44350 2.47825 2.55887 2.55982 2.57320 2.58254 2.59875 2.67800 2.68545 2.69471 2.70029 2.71816 2.73987 2.77127 2.77354 2.77641 2.79963 2.80327 2.83757 2.85082 3.05950 3.07144 3.08599 3.08868 3.09383 3.10626 3.11547 3.12609 3.13145 3.13338 3.14015 3.14587 3.15219 3.15284 3.16388 3.16783 3.19037 3.21143 3.28926 3.30074 3.31092 3.32544 3.34668 3.34818 3.34872 3.37346 3.40497 3.68103 3.68516 3.70448 3.70922 3.71721 3.73331 3.74145 3.74426 3.79688 3.89720 3.90680 3.91654 3.92294 3.93156 3.94741 3.95318 3.95552 3.97550 5.00512 5.02322 5.02755 5.03084 5.03354 5.03885 5.05773 5.06839 5.07955 5.35273 5.38851 5.39597 5.41984 5.46596 5.46913 5.47915 5.49777 5.53804 5.63507 5.65348 5.66811 5.67433 5.68314 5.68861 5.73455 5.74535 5.77209 49.87787 49.91678 49.91739 49.92356 49.92567 49.92965 49.93031 49.94227 49.97659 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 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 -0.732306 0.347354 0.395565 0.390090 0.364116 0.382824 -0.766848 0.356890 -0.768628 0.431210 0.413947 0.338278 -0.728938 0.363825 -0.772189 0.386757 -0.766555 0.387877 -0.755712 0.318792 0.421580 -0.731161 0.395444 0.347877 -0.787594 0.382895 0.384610 -0.00000 6.83191245e-01 2.22065802e+00 -7.28361959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7365 5.6443 -1.8513 6.1888 -49.7893 -66.9886 -61.7900 25.4470 7.2905 -1.6163 9.7333 -7.4660 -2.2674 25.4470 7.2905 -1.6163 18.3574 -0.9764 -1.9199 -10.0633 19.1948 -28.6224 13.8742 67.0943 -1.1403 5.2435 -984.1931 -914.7434 -668.9834 183.1076 114.3341 175.6212 -5.1789 7.8584 -2.3173 -324.2128 -286.2583 -248.8770 -18.4499 3.7927 40.8858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3295704 8.945E-9 1.123E-5 11.4185579,-2.9678969,-8.450661,0.4452688,16.9034457,-6.3673043 C01 [X(H18O9)] 1.6239161 -1.8060195 0.17255 -0.000017180 -0.000018108 0.000008170 0.000002546 0.000003831 0.000004146 0.000000724 -0.000010357 -0.000008808 0.000000403 0.000001973 0.000007636 0.000007264 0.000011409 -0.000019802 -0.000004444 0.000000991 -0.000003294 0.000018353 0.000016279 -0.000000177 -0.000001831 -0.000003356 0.000000203 -0.000011485 -0.000008679 0.000019472 -0.000004021 -0.000005038 0.000003719 -0.000019194 -0.000001894 0.000006700 0.000010821 0.000017667 -0.000020346 -0.000015929 -0.000029734 -0.000010604 0.000018001 0.000029338 0.000018859 -0.000003537 -0.000006937 0.000009402 0.000008229 0.000011802 -0.000013707 0.000002349 -0.000005141 0.000000669 0.000012452 -0.000005421 -0.000006082 0.000008107 -0.000012624 -0.000000592 -0.000007766 0.000010086 0.000000341 0.000003317 0.000003724 0.000003216 -0.000002543 -0.000008768 0.000021350 -0.000004839 -0.000001220 -0.000011491 -0.000000350 0.000003113 -0.000002735 -0.000000701 -0.000007667 0.000015808 -0.000006814 0.000007026 -0.000028577 0.000008068 0.000007704 0.000006523 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF86 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; Optimization 9Agua-solo CONF86 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF86/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 9 10 11 13 13 15 15 17 17 19 19 22 22 25 25 2 3 14 16 7 9 15 13 22 17 8 11 23 10 12 18 19 25 14 21 16 26 18 27 20 21 23 24 26 27 0.9651 0.9828 1.8438 1.852 1.7951 1.8279 0.9795 0.9786 1.8452 0.9778 0.965 0.9902 1.7957 0.9882 0.965 1.8284 1.7398 1.7453 0.9788 1.7388 0.9777 1.8451 0.9794 1.8435 0.9651 0.989 0.9828 0.9651 0.9818 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 14 3 3 3 8 8 11 4 4 4 10 10 12 5 5 14 4 4 16 6 6 18 10 10 20 5 5 23 11 11 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 8 11 23 11 23 23 10 12 18 12 18 18 14 21 21 16 26 26 18 27 27 20 21 21 23 24 24 26 27 27 106.1882 120.875 121.4231 99.9243 99.6014 104.5585 123.5256 101.1303 96.8535 106.6778 123.6927 100.9778 109.2528 117.7265 95.7881 106.2873 108.9476 118.3398 103.2621 106.767 107.3311 104.8905 95.0048 97.0419 104.9293 96.9418 94.8749 110.1896 101.2 105.2129 100.0208 121.0958 106.147 97.4903 97.659 103.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 13 9 7 1 1 9 13 7 15 17 1 9 13 9 7 1 1 9 13 7 15 17 3 4 5 10 11 14 16 18 21 23 26 27 3 4 5 10 11 14 16 18 21 23 26 27 7 15 22 19 25 13 15 17 19 22 25 25 7 15 22 19 25 13 15 17 19 22 25 25 5 5 3 1 6 6 6 1 4 6 3 1 5 5 3 1 6 6 6 1 4 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8519 167.943 171.934 170.882 168.1377 171.9976 174.2196 176.2284 168.4909 172.8948 168.2626 192.5682 186.3525 176.2775 177.111 188.8346 183.5877 174.9589 175.7457 179.4057 167.3458 190.5518 177.9541 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 14 14 14 16 16 16 2 2 3 3 16 16 2 2 3 3 14 14 3 3 8 8 11 11 3 3 8 8 23 23 10 10 12 12 18 18 4 4 10 10 12 12 4 4 12 12 18 18 5 5 14 14 14 14 21 21 4 4 16 16 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 25 8 11 23 8 11 23 8 11 23 5 21 5 21 5 21 4 26 4 26 4 26 5 24 5 24 5 24 26 27 26 27 26 27 16 26 16 26 16 26 6 27 6 27 6 27 20 21 20 21 20 21 10 20 10 20 23 24 23 24 11 27 11 27 11 26 11 26 4.0376 122.7624 -135.6896 132.0343 -109.2408 -7.6928 -123.1345 -4.4096 97.1384 131.5463 -118.7781 17.0201 126.6956 -84.3972 25.2784 145.7904 -118.7835 -99.7402 -4.3141 2.2466 97.6727 7.6598 135.9365 -131.9403 -3.6637 109.3508 -122.3726 -3.306 100.2932 127.8895 -128.5113 -100.8321 2.7671 -30.4165 -127.8602 -153.5546 109.0016 81.1974 -16.2464 -80.9909 16.288 30.847 128.1259 154.236 -108.4852 162.1758 52.1603 -68.9154 -178.9309 61.3573 -48.6582 53.8846 -60.6949 -55.7149 -170.2945 -16.9423 -131.5412 -127.066 118.3352 107.5346 9.4052 2.4003 -95.729 -2.4265 95.5871 -107.6021 -9.5885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00090 0.00101 0.00146 0.00157 0.00177 0.00214 0.00248 0.00300 0.00318 0.00370 0.00377 0.00428 0.00499 0.00544 0.00585 0.00613 0.00630 0.00692 0.00712 0.00821 0.00851 0.00896 0.00927 0.00956 0.01021 0.01075 0.01098 0.01131 0.01165 0.01211 0.01304 0.01342 0.01367 0.01387 0.01457 0.01493 0.01551 0.01606 0.01649 0.01674 0.01711 0.01911 0.01977 0.02123 0.02304 0.03813 0.03916 0.04330 0.04614 0.04837 0.05337 0.05470 0.05562 0.06191 0.07297 0.11688 0.37093 0.41001 0.42149 0.42744 0.42983 0.43602 0.44038 0.45575 0.45841 0.46131 0.46201 0.47122 0.47448 0.52619 0.52698 0.52702 0.52728 0.52746 Angle between quadratic step and forces= 59.26 degrees. 1 2 3 0.00104964 0.00000216 0.00000000 0.00000239 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.82374 1.85728 3.48421 3.49974 3.39232 3.45430 1.85098 1.84937 3.48688 1.84769 1.82354 1.87127 3.39340 1.86741 1.82363 3.45525 3.28775 3.29818 1.84974 3.28583 1.84761 3.48678 1.85084 3.48367 1.82384 1.86887 1.85724 1.82377 1.85534 1.85572 1.85333 2.10967 2.11923 1.74401 1.73837 1.82489 2.15593 1.76506 1.69041 1.86188 2.15885 1.76239 1.90682 2.05471 1.67182 1.85506 1.90149 2.06542 1.80226 1.86344 1.87328 1.83068 1.65815 1.69370 1.83136 1.69195 1.65588 1.92317 1.76627 1.83631 1.74569 2.11352 1.85262 1.70153 1.70447 1.79931 2.97010 3.08665 2.93116 3.00081 2.98245 2.93456 3.00192 3.04070 3.07577 2.94072 3.01758 2.93674 3.36095 3.25246 3.07662 3.09117 3.29578 3.20421 3.05361 3.06734 3.13122 2.92073 3.32576 3.10589 0.07047 2.14261 -2.36823 2.30443 -1.90661 -0.13427 -2.14910 -0.07696 1.69538 2.29592 -2.07307 0.29706 2.21126 -1.47301 0.44119 2.54452 -2.07316 -1.74079 -0.07529 0.03921 1.70471 0.13369 2.37254 -2.30279 -0.06394 1.90853 -2.13580 -0.05770 1.75045 2.23209 -2.24295 -1.75985 0.04829 -0.53087 -2.23158 -2.68003 1.90244 1.41716 -0.28355 -1.41356 0.28428 0.53838 2.23622 2.69193 -1.89342 2.83050 0.91037 -1.20280 -3.12293 1.07089 -0.84925 0.94046 -1.05933 -0.97241 -2.97220 -0.29570 -2.29583 -2.21772 2.06534 1.87683 0.16415 0.04189 -1.67079 -0.04235 1.66831 -1.87801 -0.16735 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 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 0.00001 0.00002 -0.00127 0.00014 -0.00080 -0.00056 0.00006 -0.00008 0.00140 -0.00001 -0.00001 0.00003 0.00050 0.00003 0.00001 0.00069 -0.00027 -0.00019 0.00013 -0.00012 0.00002 -0.00137 -0.00008 0.00101 -0.00001 0.00000 -0.00004 -0.00001 0.00012 -0.00008 -0.00007 -0.00004 -0.00126 0.00042 -0.00016 0.00128 0.00074 0.00072 -0.00122 0.00008 -0.00025 0.00008 -0.00082 -0.00355 0.00009 -0.00015 -0.00079 0.00505 -0.00015 -0.00071 -0.00039 -0.00006 -0.00046 0.00087 0.00007 0.00028 -0.00019 -0.00074 0.00074 0.00014 -0.00003 -0.00019 -0.00003 -0.00026 -0.00027 -0.00001 0.00083 0.00043 -0.00067 0.00091 0.00025 -0.00019 -0.00110 -0.00030 -0.00006 0.00008 0.00021 -0.00057 0.00004 -0.00011 -0.00025 0.00007 0.00041 -0.00029 -0.00017 -0.00008 -0.00022 0.00085 -0.00104 -0.00039 -0.00170 -0.00061 -0.00061 -0.00128 -0.00020 -0.00020 0.00007 0.00115 0.00115 0.00018 -0.00080 -0.00011 -0.00109 -0.00024 -0.00122 0.00069 0.00027 -0.00013 -0.00055 0.00038 -0.00004 0.00005 -0.00005 0.00056 0.00046 0.00065 0.00055 -0.00024 -0.00032 0.00098 0.00091 0.00092 0.00085 0.00131 0.00048 0.00508 0.00425 0.00036 -0.00047 0.00060 0.00079 -0.00047 -0.00027 0.00265 0.00284 0.00005 -0.00032 -0.00521 -0.00558 0.00028 -0.00009 0.00025 0.00066 0.00087 0.00129 0.00028 0.00050 0.00111 0.00133 0.00009 0.00033 0.00011 0.00035 -0.00058 -0.00092 -0.00063 -0.00098 0.00001 0.00002 -0.00127 0.00014 -0.00079 -0.00056 0.00006 -0.00008 0.00140 -0.00001 -0.00001 0.00003 0.00050 0.00003 0.00001 0.00069 -0.00027 -0.00019 0.00013 -0.00012 0.00002 -0.00137 -0.00008 0.00101 -0.00001 0.00000 -0.00004 -0.00001 0.00012 -0.00007 -0.00007 -0.00004 -0.00126 0.00042 -0.00016 0.00128 0.00074 0.00072 -0.00122 0.00008 -0.00025 0.00008 -0.00082 -0.00355 0.00009 -0.00016 -0.00079 0.00505 -0.00015 -0.00071 -0.00039 -0.00006 -0.00046 0.00087 0.00007 0.00028 -0.00019 -0.00074 0.00074 0.00014 -0.00003 -0.00019 -0.00003 -0.00026 -0.00027 -0.00001 0.00083 0.00043 -0.00067 0.00091 0.00025 -0.00019 -0.00110 -0.00030 -0.00006 0.00008 0.00021 -0.00057 0.00004 -0.00011 -0.00025 0.00007 0.00041 -0.00029 -0.00017 -0.00008 -0.00022 0.00085 -0.00104 -0.00039 -0.00170 -0.00061 -0.00061 -0.00128 -0.00020 -0.00020 0.00007 0.00115 0.00115 0.00018 -0.00080 -0.00011 -0.00109 -0.00024 -0.00122 0.00069 0.00027 -0.00013 -0.00055 0.00038 -0.00004 0.00005 -0.00005 0.00056 0.00046 0.00065 0.00055 -0.00024 -0.00032 0.00098 0.00091 0.00092 0.00085 0.00131 0.00048 0.00507 0.00425 0.00036 -0.00047 0.00060 0.00079 -0.00047 -0.00027 0.00265 0.00285 0.00005 -0.00032 -0.00521 -0.00558 0.00028 -0.00009 0.00025 0.00066 0.00087 0.00129 0.00028 0.00050 0.00111 0.00133 0.00009 0.00033 0.00011 0.00035 -0.00057 -0.00092 -0.00063 -0.00098 1.82375 1.85730 3.48294 3.49987 3.39152 3.45374 1.85104 1.84929 3.48828 1.84769 1.82353 1.87130 3.39390 1.86744 1.82364 3.45595 3.28749 3.29799 1.84987 3.28571 1.84762 3.48541 1.85076 3.48468 1.82383 1.86887 1.85720 1.82376 1.85546 1.85565 1.85327 2.10962 2.11797 1.74443 1.73821 1.82617 2.15667 1.76578 1.68919 1.86195 2.15859 1.76248 1.90600 2.05116 1.67190 1.85490 1.90070 2.07047 1.80211 1.86273 1.87289 1.83063 1.65768 1.69457 1.83143 1.69223 1.65569 1.92243 1.76702 1.83645 1.74566 2.11333 1.85258 1.70127 1.70420 1.79930 2.97093 3.08708 2.93049 3.00172 2.98271 2.93436 3.00083 3.04040 3.07571 2.94080 3.01779 2.93617 3.36099 3.25235 3.07637 3.09124 3.29619 3.20392 3.05344 3.06726 3.13100 2.92158 3.32472 3.10549 0.06877 2.14200 -2.36884 2.30315 -1.90681 -0.13446 -2.14904 -0.07581 1.69653 2.29609 -2.07387 0.29695 2.21016 -1.47325 0.43997 2.54521 -2.07289 -1.74092 -0.07585 0.03959 1.70467 0.13374 2.37249 -2.30224 -0.06348 1.90918 -2.13525 -0.05794 1.75013 2.23308 -2.24204 -1.75893 0.04914 -0.52956 -2.23110 -2.67496 1.90668 1.41752 -0.28402 -1.41296 0.28507 0.53791 2.23594 2.69458 -1.89058 2.83055 0.91005 -1.20801 -3.12852 1.07117 -0.84933 0.94071 -1.05867 -0.97154 -2.97091 -0.29542 -2.29533 -2.21661 2.06667 1.87692 0.16449 0.04200 -1.67044 -0.04292 1.66739 -1.87864 -0.16833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007509 0.001050 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.343909e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1351717134 27 27 27 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) -0.0258240129 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965080 0.000000 0.982829 1.557630 0.000000 3.199631 3.963319 3.493173 0.000000 3.059279 3.805810 3.020825 4.140437 0.000000 4.411922 5.351120 4.015135 3.686993 2.924293 0.000000 2.753457 3.298249 1.795138 4.222633 3.439301 3.388508 0.000000 3.443960 3.793169 2.463167 5.084009 4.259581 4.170634 0.964976 0.000000 4.394735 5.267369 4.641065 1.827939 4.011707 3.186192 5.110059 6.040821 0.000000 4.304787 5.149588 4.666376 2.347152 3.565353 3.413845 5.321292 6.281718 0.988189 0.000000 3.046345 3.688809 2.211195 3.704514 3.840940 3.093312 0.990232 1.568503 4.640025 5.022477 0.000000 5.273833 6.111031 5.554643 2.431880 4.927122 3.928404 6.008695 6.921794 0.965023 1.562909 5.470451 0.000000 2.807713 3.446568 3.074093 4.076364 0.978645 3.699425 3.956664 4.783393 4.050180 3.459243 4.362549 4.933999 0.000000 1.843765 2.481348 2.233840 3.603157 1.534725 3.858395 3.436341 4.256117 4.012085 3.568034 3.838644 4.925120 0.978838 0.000000 2.820984 3.451809 3.091263 0.979498 4.474996 4.177464 3.917640 4.684149 2.802831 3.277929 3.394421 3.378968 4.389208 3.727177 0.000000 1.851981 2.494966 2.236732 1.551620 3.859213 4.132108 3.383981 4.164557 3.188854 3.421651 3.090171 3.922749 3.699022 2.923346 0.977711 0.000000 4.845271 5.796280 4.507638 3.433674 3.729778 0.977757 3.922689 4.690240 2.802965 3.272974 3.398539 3.387930 4.391712 4.476699 3.995289 4.180748 0.000000 4.561046 5.519268 4.420382 2.712692 3.608768 1.551999 4.229241 5.091010 1.828441 2.343735 3.709979 2.439195 4.082154 4.145985 3.435771 3.693313 0.979422 0.000000 4.449169 5.165635 4.954695 3.656614 3.149856 4.229943 5.854169 6.803858 2.720955 1.739805 5.840179 3.205747 2.726349 3.141355 4.414600 4.211739 4.433908 3.674580 0.000000 5.240418 5.980606 5.655311 4.427220 3.424646 4.357220 6.375608 7.314476 3.206005 2.262177 6.379385 3.581637 3.150368 3.771492 5.239403 5.068769 4.581459 3.902416 0.965134 0.000000 3.738946 4.453927 4.194127 3.623256 2.227760 3.844331 5.104214 6.030352 3.023808 2.161796 5.217853 3.724489 1.738787 2.235067 4.247712 3.854711 4.241104 3.621022 0.988961 1.552562 0.000000 3.877577 4.684744 3.373741 4.553203 1.845175 1.852917 2.754121 3.446275 4.393501 4.300054 3.045251 5.278628 2.808337 3.057281 4.840329 4.409445 2.821951 3.203099 4.467065 4.602906 3.730272 0.000000 3.373830 4.121499 2.686342 4.412144 2.236445 2.238625 1.795710 2.465415 4.639629 4.662887 2.209606 5.557135 3.074810 3.018596 4.502088 4.011684 3.092938 3.497158 4.965695 5.256799 4.188756 0.982807 0.000000 4.685970 5.421216 4.121992 5.510979 2.485058 2.493107 3.298095 3.794952 5.265516 5.144438 3.685799 6.116225 3.450267 3.806379 5.790806 5.348645 3.449157 3.963984 5.188968 5.197682 4.445949 0.965096 1.557204 0.000000 3.935041 4.667104 3.410216 3.012043 4.699968 3.049623 2.720479 3.244079 3.891876 4.574406 1.745322 4.516103 5.169470 4.699069 2.811792 3.051211 2.811680 3.013322 5.843789 6.382606 5.487675 3.931102 3.406231 4.660032 0.000000 3.400216 4.120895 3.094341 2.163152 4.558642 3.341233 2.967310 3.612059 3.373743 4.047995 2.111122 3.997153 4.852422 4.290449 1.845123 2.191510 3.092740 2.978137 5.333831 5.977711 5.033207 4.184863 3.700334 5.028223 0.981801 0.000000 4.184347 5.030183 3.701423 2.969514 4.287781 2.188636 2.969322 3.615977 3.367394 4.039942 2.113608 3.994237 4.848173 4.553267 3.086476 3.337411 1.843480 2.159759 5.333664 5.759558 5.024954 3.396170 3.091211 4.114587 0.982006 1.537882 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.3222,1.9401;.9308,1.8356,2.7079;1.4199,1.303,1.3283;-.5287,-1.5959,1.3653;-.6825,1.9681,-.7365;.2207,-.4748,-2.0662;2.5294,.9548,-.0393;3.456,1.2238,-.0557;-1.7625,-1.8177,.035;-2.3954,-1.0589,.0478;2.5208,-.0354,-.045;-2.3003,-2.6189,.0504;-1.2263,2.1968,.0443;-.6481,1.9603,.7979;.2121,-1.4639,1.9925;.3101,-.4938,2.0649;.1267,-1.4459,-2.0019;-.5874,-1.5875,-1.3467;-3.2993,.4268,.0993;-3.7964,.5428,-.7198;-2.572,1.0957,.0583;.5706,1.3402,-1.9366;1.3642,1.3145,-1.3575;.8208,1.8572,-2.7121;2.1276,-1.7359,-.0479;1.5365,-1.7319,.736;1.498,-1.7234,-.8014; 0.7871147 0.6476867 0.5883523 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= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329570410209 -688.329570410 1 6.859638101921e+02 -2.847714725183e+03 8.633020099598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.82D+01 1.70D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.34D+00 1.75D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.35D-02 1.36D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.75D-05 6.74D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.84D-08 2.60D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.53D-11 6.13D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.94D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 8.64D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.961 1.458 99.259 0.544 0.083 97.966 92.740 2.073 91.595 0.815 -0.065 91.406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4514.200S Sat Oct 1 13:47:41 2022 -19.13129 -19.13103 -19.13089 -19.12754 -19.12220 -19.11472 -19.11293 -19.11128 -19.11098 -1.03053 -1.02152 -1.01910 -1.01497 -1.00915 -1.00340 -0.99739 -0.99505 -0.98698 -0.55223 -0.53978 -0.53877 -0.53118 -0.52800 -0.52535 -0.52239 -0.52028 -0.51764 -0.43897 -0.42852 -0.41695 -0.41368 -0.40203 -0.39323 -0.38704 -0.38621 -0.36782 -0.33328 -0.33028 -0.32755 -0.32586 -0.32196 -0.31868 -0.31543 -0.31199 -0.31067 0.00458 0.03785 0.05004 0.05341 0.07436 0.08393 0.09312 0.10291 0.10542 0.11604 0.12528 0.13377 0.13874 0.14000 0.14910 0.15433 0.15644 0.16816 0.17848 0.18318 0.18969 0.19153 0.19904 0.21276 0.21542 0.21835 0.22765 0.23168 0.23783 0.24559 0.24991 0.25310 0.25881 0.26173 0.26835 0.27050 0.27529 0.28038 0.28435 0.28773 0.29428 0.30025 0.30654 0.31388 0.33666 0.34911 0.36798 0.42860 0.45861 0.46072 0.46452 0.48519 0.49981 0.50259 0.51332 0.52845 0.53552 0.55398 0.55998 0.56905 0.57292 0.58606 0.59433 0.59646 0.60569 0.61439 0.63020 0.63629 0.66276 0.66627 0.66842 0.68999 0.93404 0.94351 0.95323 0.96530 0.97694 0.98785 0.99244 1.00465 1.01167 1.02679 1.02920 1.03337 1.04929 1.05048 1.06336 1.06929 1.08091 1.08500 1.09216 1.10126 1.10943 1.11400 1.12650 1.12916 1.13348 1.15405 1.17733 1.21484 1.22868 1.24957 1.25663 1.27428 1.27566 1.29087 1.30097 1.31100 1.32321 1.33667 1.36170 1.37032 1.37660 1.39203 1.39901 1.41504 1.42467 1.43272 1.44056 1.46998 1.47749 1.49929 1.50874 1.53640 1.57234 1.57367 1.58180 1.59344 1.59786 1.61101 1.62084 1.63899 1.64258 1.67391 1.69792 1.70985 1.72378 1.73823 1.77009 1.77683 1.79332 1.84918 1.85749 1.86291 2.02157 2.03569 2.03728 2.05024 2.05777 2.24095 2.24786 2.26230 2.28121 2.30480 2.30976 2.31586 2.33598 2.36777 2.37744 2.39013 2.44350 2.47825 2.55887 2.55982 2.57320 2.58254 2.59875 2.67800 2.68545 2.69471 2.70029 2.71816 2.73987 2.77127 2.77354 2.77641 2.79963 2.80327 2.83757 2.85082 3.05950 3.07144 3.08600 3.08868 3.09383 3.10626 3.11547 3.12609 3.13145 3.13338 3.14015 3.14587 3.15219 3.15284 3.16388 3.16783 3.19037 3.21143 3.28926 3.30074 3.31092 3.32544 3.34668 3.34818 3.34872 3.37346 3.40497 3.68103 3.68516 3.70448 3.70922 3.71721 3.73331 3.74145 3.74426 3.79688 3.89720 3.90680 3.91654 3.92294 3.93157 3.94741 3.95319 3.95552 3.97550 5.00512 5.02322 5.02755 5.03084 5.03354 5.03885 5.05773 5.06839 5.07955 5.35273 5.38851 5.39597 5.41984 5.46596 5.46913 5.47915 5.49777 5.53804 5.63507 5.65348 5.66812 5.67433 5.68314 5.68861 5.73455 5.74535 5.77209 49.87787 49.91678 49.91739 49.92356 49.92567 49.92965 49.93031 49.94227 49.97659 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 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 -0.732306 0.347353 0.395565 0.390090 0.364115 0.382825 -0.766846 0.356889 -0.768628 0.431210 0.413947 0.338278 -0.728936 0.363824 -0.772190 0.386757 -0.766556 0.387878 -0.755712 0.318792 0.421580 -0.731161 0.395444 0.347877 -0.787594 0.382895 0.384610 -0.00000 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 0.010613 0.003989 0.000860 -0.000996 0.004658 0.004147 -0.015340 0.012160 -0.020090 -0.00000 6.83189120e-01 2.22066079e+00 -7.28361887e-01 9.99606648e+01 1.45834232e+00 9.92585282e+01 5.43526458e-01 8.29811784e-02 9.79661535e+01 -6.3500 -0.0007 -0.0006 -0.0005 2.9924 7.2948 45.8538 50.6127 52.6274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8207 50.5565 52.6078 65.2509 68.6346 69.6196 78.7706 104.6928 174.7103 176.7833 179.6959 189.5134 193.8409 195.4667 199.5932 204.8275 207.0796 219.0205 246.9479 248.1980 250.5129 265.5495 269.2918 274.8963 284.9759 298.5306 393.8307 430.2693 444.3672 475.1989 496.6657 507.1504 524.2640 557.4389 576.6932 599.1175 624.6241 634.5888 668.9973 676.5208 700.5720 723.2972 726.8592 731.9677 785.0800 808.6703 825.7060 911.4729 1602.0245 1603.0324 1609.8785 1610.7584 1627.5046 1644.8994 1646.7905 1667.0110 1673.8904 3266.7179 3279.6581 3344.9295 3421.4699 3447.4095 3451.9970 3458.3167 3510.1200 3516.4628 3526.1863 3534.9925 3562.3322 3563.8889 3826.6870 3830.2551 3831.6357 3831.8515 3832.9596 5.6740 6.6395 5.8396 6.9654 6.8704 7.1548 6.2894 7.5461 4.7634 4.4223 4.2461 3.2337 3.2465 5.8209 4.0548 5.6596 3.0237 4.7734 3.9946 4.1787 1.5077 1.7854 1.5671 1.3801 2.2379 1.1454 1.0893 1.0486 1.0843 1.0691 1.0263 1.0996 1.0367 1.0432 1.0630 1.0420 1.0608 1.0356 1.0606 1.0481 1.0366 1.0303 1.0452 1.0400 1.0444 1.0485 1.0525 1.0302 1.0722 1.0720 1.0732 1.0735 1.0692 1.0699 1.0706 1.0717 1.0706 1.0664 1.0665 1.0653 1.0652 1.0682 1.0542 1.0619 1.0693 1.0487 1.0558 1.0819 1.0781 1.0772 1.0663 1.0666 1.0670 1.0676 1.0682 0.0070 0.0100 0.0095 0.0175 0.0191 0.0204 0.0230 0.0487 0.0857 0.0814 0.0808 0.0684 0.0719 0.1310 0.0952 0.1399 0.0764 0.1349 0.1435 0.1517 0.0557 0.0742 0.0670 0.0614 0.1071 0.0601 0.0995 0.1144 0.1261 0.1422 0.1492 0.1666 0.1679 0.1910 0.2083 0.2204 0.2439 0.2457 0.2797 0.2826 0.2998 0.3176 0.3253 0.3283 0.3793 0.4040 0.4228 0.5042 1.6212 1.6230 1.6387 1.6410 1.6686 1.7055 1.7106 1.7548 1.7673 6.7052 6.7587 7.0224 7.3469 7.4799 7.4015 7.4828 7.7627 7.6404 7.7345 7.9654 8.0604 8.0611 9.1998 9.2194 9.2296 9.2361 9.2460 2.2247 2.7445 2.0755 1.6880 0.2366 11.6387 3.7127 1.7792 27.3508 23.5002 4.3117 11.9536 2.3522 24.4694 9.5010 39.7525 6.3231 71.3752 6.6929 34.5557 34.5483 201.0833 174.8586 135.3287 226.8356 127.9770 110.7455 163.4770 221.6828 146.1901 21.2972 63.5952 11.2436 14.7674 308.5820 239.1126 29.1370 107.0633 274.8030 154.6468 209.1596 21.7848 682.5609 372.6704 461.9786 273.7241 153.3528 127.4280 150.3922 55.0452 218.9018 55.7607 122.3088 55.4841 166.3940 166.0987 161.6222 778.1174 1572.8022 1842.3670 388.7392 466.9082 1027.0028 1179.7759 1600.9253 570.7042 209.3142 629.4429 1444.0910 733.6400 109.8022 82.3899 129.6857 212.7436 118.8294 -0.02 0.07 -0.05 -0.04 0.07 -0.04 0.00 0.04 -0.01 -0.10 0.06 -0.13 -0.02 -0.09 -0.08 0.15 -0.03 -0.09 0.04 -0.01 0.03 0.04 -0.03 0.04 -0.01 0.01 -0.21 -0.03 -0.00 -0.01 0.02 -0.01 0.05 0.01 -0.00 -0.19 -0.02 -0.07 -0.08 0.01 -0.00 -0.08 -0.15 0.08 -0.07 -0.14 0.08 -0.09 0.13 -0.03 -0.08 0.08 -0.00 -0.13 -0.04 -0.02 0.41 -0.29 0.04 0.57 -0.04 -0.03 0.22 0.09 -0.04 -0.03 0.06 -0.02 -0.00 0.10 -0.01 -0.01 -0.01 -0.00 0.07 -0.07 0.03 0.03 0.05 -0.02 0.02 -0.20 -0.08 0.02 -0.18 -0.13 0.04 -0.20 -0.07 0.01 0.07 -0.14 -0.03 -0.00 0.21 -0.03 0.06 -0.14 -0.06 -0.20 0.02 0.02 -0.23 0.13 0.03 0.06 0.01 -0.04 0.15 0.09 0.01 -0.07 0.01 0.02 -0.04 0.08 -0.03 0.04 0.33 -0.03 -0.01 0.24 -0.03 0.06 -0.13 -0.02 -0.00 -0.13 0.02 0.11 -0.15 -0.02 0.10 -0.14 -0.03 0.21 0.12 0.10 0.12 0.11 0.15 0.14 0.20 0.05 -0.16 -0.10 -0.03 -0.17 -0.07 -0.01 -0.13 -0.13 -0.05 0.09 -0.03 0.01 0.08 -0.07 0.00 0.10 -0.07 0.00 0.20 0.10 0.09 0.30 0.03 0.10 0.15 0.07 0.03 -0.08 0.16 -0.11 -0.04 -0.02 0.21 0.05 -0.15 -0.06 -0.01 0.01 -0.09 -0.01 0.01 -0.23 -0.01 -0.01 -0.17 0.00 -0.00 -0.18 -0.00 0.01 -0.04 -0.01 -0.00 -0.05 0.01 0.01 0.25 0.06 0.04 0.21 -0.12 0.15 -0.06 -0.07 0.14 -0.06 0.11 -0.16 -0.07 0.07 -0.18 -0.11 0.01 -0.00 -0.12 0.11 0.12 -0.16 0.02 0.01 0.06 -0.21 -0.11 0.10 -0.16 -0.08 0.03 -0.31 -0.07 0.10 0.00 0.01 0.08 -0.05 0.07 0.03 0.06 -0.06 0.03 -0.03 0.17 -0.08 0.04 0.14 -0.08 -0.02 0.04 -0.06 -0.00 0.05 0.09 -0.05 0.19 0.01 -0.06 0.12 -0.03 0.00 -0.19 0.02 0.02 -0.27 0.02 0.17 -0.16 -0.01 0.17 -0.16 0.00 -0.07 -0.19 0.01 0.16 -0.16 0.01 -0.07 0.17 -0.00 -0.06 0.21 -0.00 -0.03 0.14 0.11 -0.05 0.15 0.01 -0.06 0.12 -0.14 -0.02 0.03 -0.12 0.21 -0.18 0.00 0.16 -0.21 0.03 0.11 -0.07 0.01 -0.01 0.13 0.10 -0.01 0.01 0.09 0.05 0.12 0.11 -0.18 -0.18 -0.01 -0.17 -0.07 -0.00 -0.17 -0.09 -0.02 0.06 -0.07 0.15 0.01 -0.01 0.13 0.04 -0.00 0.13 -0.12 -0.05 0.11 0.20 -0.07 -0.03 -0.11 -0.01 -0.11 -0.09 0.17 -0.03 -0.07 0.11 -0.02 0.02 -0.14 -0.01 0.06 -0.10 0.00 -0.15 0.17 -0.00 -0.02 -0.11 -0.03 0.22 -0.08 -0.01 0.21 -0.09 -0.01 -0.15 -0.04 0.14 -0.14 -0.04 0.13 -0.11 -0.00 -0.10 -0.09 -0.02 -0.09 0.21 -0.04 0.02 0.19 -0.01 0.04 0.23 -0.06 0.01 0.05 -0.02 -0.20 0.03 0.04 -0.18 0.02 0.03 -0.18 -0.20 0.22 0.04 -0.19 0.14 0.04 -0.18 0.15 0.03 -0.07 0.18 0.17 -0.09 0.15 0.19 -0.03 0.14 0.22 0.09 0.11 -0.09 0.08 -0.13 0.01 -0.08 -0.15 -0.09 -0.00 0.04 0.27 -0.00 0.03 0.22 -0.01 0.00 0.04 -0.00 0.01 0.03 -0.01 0.04 0.09 -0.01 0.01 0.20 0.03 -0.03 -0.05 -0.02 0.06 0.02 0.14 0.11 -0.16 0.06 0.11 -0.06 -0.18 -0.14 -0.17 -0.11 -0.12 -0.10 0.01 0.01 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.02 0.09 -0.22 0.10 0.05 -0.14 0.16 0.10 -0.17 0.14 -0.02 0.05 -0.23 0.00 0.06 -0.21 -0.04 -0.00 -0.21 -0.01 0.00 0.13 0.01 0.13 0.03 -0.05 -0.03 0.07 0.11 0.10 0.14 -0.01 -0.12 0.00 0.13 -0.01 -0.24 -0.18 -0.08 -0.01 -0.18 -0.06 -0.01 0.24 0.28 -0.00 0.12 0.18 -0.01 -0.15 -0.08 -0.00 0.36 0.21 -0.02 -0.00 -0.15 0.01 -0.00 -0.13 0.01 0.09 -0.00 0.18 0.14 -0.01 0.24 0.08 -0.00 -0.18 0.10 0.09 -0.14 -0.14 0.04 -0.01 -0.09 0.01 -0.05 -0.11 0.01 -0.01 -0.03 0.01 -0.12 -0.07 -0.02 -0.06 -0.01 0.13 -0.03 -0.08 -0.11 0.01 -0.06 -0.08 0.02 -0.06 -0.09 -0.00 -0.02 -0.16 -0.21 -0.13 -0.17 -0.16 0.04 -0.05 -0.13 -0.01 -0.08 0.15 -0.12 0.03 0.02 0.02 -0.09 -0.10 0.29 0.09 -0.01 0.32 -0.04 -0.02 0.13 0.12 -0.00 0.10 0.09 -0.00 0.14 0.09 -0.00 0.14 0.11 -0.01 -0.11 0.10 0.01 -0.12 0.02 -0.01 -0.04 -0.10 0.19 0.02 -0.10 0.10 -0.05 -0.10 -0.19 -0.01 -0.08 -0.15 -0.05 0.02 -0.00 -0.05 -0.03 -0.01 -0.10 0.06 -0.00 -0.02 -0.15 0.21 0.04 -0.06 0.12 -0.12 -0.18 0.15 -0.12 0.21 0.01 -0.11 0.11 0.02 -0.11 0.12 -0.00 -0.05 -0.11 -0.10 -0.11 -0.16 -0.05 -0.02 -0.06 -0.07 -0.05 0.08 -0.13 -0.04 0.07 0.08 0.01 -0.08 -0.15 -0.00 0.00 0.03 -0.00 0.01 0.17 -0.01 -0.00 0.18 -0.00 0.01 0.14 0.01 0.00 0.08 -0.01 0.01 0.57 0.01 -0.01 0.13 0.05 -0.09 0.08 0.02 0.09 -0.20 -0.02 0.09 -0.15 -0.03 -0.08 -0.21 0.04 -0.08 -0.15 0.00 0.01 0.00 0.10 -0.03 -0.06 0.01 0.00 0.05 0.04 0.11 -0.08 0.01 0.06 -0.05 0.09 0.19 -0.02 0.01 -0.01 0.22 -0.16 0.11 0.11 0.19 -0.12 0.10 0.13 -0.00 0.21 0.33 -0.30 0.33 0.06 0.01 0.14 0.02 -0.05 0.06 0.01 0.14 -0.06 0.03 -0.04 -0.08 0.04 0.01 -0.06 0.04 -0.01 -0.22 -0.05 -0.12 0.03 -0.07 -0.15 0.03 0.02 0.01 -0.02 -0.03 -0.13 0.10 -0.06 0.22 -0.14 -0.16 0.26 -0.07 0.04 -0.06 0.03 0.04 -0.06 0.05 0.02 -0.04 -0.12 0.03 -0.05 -0.12 -0.20 -0.03 0.00 -0.25 -0.09 0.03 -0.24 -0.00 -0.07 0.07 0.05 -0.03 0.05 0.00 -0.00 0.12 0.07 -0.00 0.02 -0.01 0.06 -0.02 -0.01 0.04 0.06 -0.05 0.03 0.01 0.05 -0.10 -0.06 0.25 -0.21 0.02 -0.01 -0.09 0.04 -0.04 0.12 -0.18 0.21 0.13 0.02 -0.09 -0.05 0.02 0.00 0.12 0.03 -0.01 0.42 -0.04 -0.08 -0.05 -0.04 -0.09 -0.05 0.01 0.01 0.03 -0.04 -0.08 -0.17 -0.03 0.11 0.24 0.11 -0.00 0.11 0.02 -0.01 0.13 0.02 -0.01 0.06 0.03 -0.09 0.02 -0.00 -0.05 -0.00 -0.11 -0.00 -0.01 -0.02 0.07 -0.05 -0.12 0.00 0.13 0.09 0.01 -0.22 0.03 0.05 -0.15 0.25 -0.20 -0.32 0.01 -0.00 -0.11 0.08 -0.05 -0.06 -0.06 0.01 -0.06 -0.04 0.18 -0.01 -0.19 0.62 -0.25 -0.03 0.13 0.00 -0.00 -0.15 0.08 0.04 -0.07 -0.01 0.01 -0.04 -0.09 0.04 0.02 -0.04 0.03 0.02 -0.13 -0.09 -0.08 0.03 -0.03 -0.03 0.02 0.04 0.03 -0.00 -0.17 -0.03 0.07 0.03 -0.09 -0.01 0.05 -0.07 -0.01 0.00 -0.17 0.08 -0.03 -0.18 0.14 0.02 -0.05 -0.13 0.02 -0.07 -0.14 0.02 0.11 -0.00 0.04 0.13 -0.01 0.08 0.05 0.00 -0.03 0.08 0.06 -0.02 0.04 0.04 -0.10 0.28 0.17 0.07 -0.04 0.03 0.05 -0.08 0.01 0.09 -0.06 0.01 -0.00 0.09 0.02 -0.07 0.31 -0.10 -0.01 0.07 0.02 -0.07 -0.07 -0.11 -0.08 0.04 0.03 0.08 0.23 0.07 -0.01 -0.00 -0.05 -0.01 -0.00 -0.14 0.03 0.02 0.09 0.01 0.00 0.08 -0.01 -0.00 0.02 0.05 0.00 0.21 -0.01 0.04 0.07 0.04 0.02 0.03 -0.06 -0.13 -0.10 -0.07 -0.14 0.01 0.05 0.21 -0.04 0.06 0.15 -0.05 -0.02 -0.04 -0.00 0.06 -0.08 -0.06 -0.04 -0.02 0.04 0.03 -0.19 -0.03 0.03 -0.12 -0.02 0.14 -0.61 -0.27 -0.02 0.00 0.05 -0.08 -0.01 0.01 0.04 0.05 0.01 0.03 0.13 0.09 0.01 0.29 -0.01 0.01 0.08 0.09 -0.11 -0.06 -0.23 -0.07 0.09 0.01 -0.09 -0.23 -0.02 0.10 0.00 -0.01 0.14 -0.12 -0.05 0.12 0.21 0.02 0.07 0.19 0.01 -0.01 0.00 -0.01 0.18 0.17 0.04 -0.09 0.05 0.01 -0.07 0.08 0.00 -0.14 -0.20 -0.15 -0.11 -0.22 0.01 -0.11 -0.21 0.14 -0.08 -0.07 0.21 0.08 -0.15 -0.00 0.06 -0.23 -0.00 -0.01 -0.06 -0.00 0.04 0.14 -0.08 0.02 0.07 -0.07 0.06 0.28 0.02 -0.03 0.02 -0.00 -0.05 -0.04 -0.01 -0.04 -0.04 -0.00 0.01 -0.03 -0.00 0.07 -0.11 0.03 0.01 -0.06 -0.01 -0.15 0.06 -0.05 0.03 -0.02 -0.01 0.13 -0.03 -0.04 -0.02 -0.03 0.01 -0.02 -0.04 0.06 -0.01 -0.01 0.19 0.00 -0.00 0.15 -0.04 -0.03 -0.08 -0.02 0.00 0.69 0.00 -0.01 -0.03 -0.02 0.01 -0.01 -0.19 0.02 0.02 -0.10 0.02 -0.03 0.26 -0.04 0.01 0.17 -0.08 -0.10 -0.00 0.01 0.00 0.04 -0.06 -0.03 0.00 0.01 -0.02 -0.00 0.04 0.03 -0.00 0.04 0.03 -0.04 0.15 0.09 -0.04 0.04 -0.23 -0.01 -0.03 -0.22 -0.07 0.08 -0.22 0.04 0.05 -0.06 0.07 0.20 -0.17 0.01 -0.03 -0.11 0.09 -0.08 0.02 0.02 0.02 0.02 0.07 -0.07 0.01 -0.15 -0.19 -0.03 -0.12 -0.32 -0.12 -0.02 -0.05 -0.03 -0.01 -0.05 -0.02 -0.31 -0.22 0.01 -0.04 -0.04 -0.11 0.01 0.00 0.01 0.02 0.01 0.01 0.20 -0.08 -0.11 0.10 -0.08 0.01 0.12 -0.07 0.08 0.04 -0.05 -0.00 -0.04 0.03 -0.00 -0.04 0.06 0.00 -0.02 0.01 0.00 0.08 0.03 0.08 0.04 -0.08 0.14 0.16 0.13 0.17 -0.23 0.28 0.06 -0.24 0.18 0.06 -0.21 0.15 0.03 0.19 0.02 -0.07 0.30 0.03 -0.12 0.14 -0.09 -0.14 -0.01 -0.04 -0.03 -0.04 -0.02 -0.14 -0.04 0.06 -0.02 -0.01 -0.01 0.20 -0.01 -0.01 0.72 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.15 -0.00 0.01 0.03 -0.00 -0.00 -0.11 0.05 0.03 -0.14 -0.00 -0.08 -0.03 0.04 -0.08 -0.02 -0.00 0.05 -0.02 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.00 -0.00 -0.04 -0.17 0.00 -0.04 -0.14 0.08 -0.09 -0.25 -0.00 -0.07 -0.00 0.02 0.05 -0.03 -0.04 0.02 0.03 0.04 0.02 -0.13 -0.01 0.12 -0.33 0.08 0.14 -0.04 0.09 0.24 0.06 0.01 0.03 -0.01 -0.03 -0.02 0.02 0.03 -0.02 0.27 0.03 0.01 0.35 -0.26 0.04 -0.02 -0.05 -0.00 0.00 -0.04 -0.01 0.01 0.04 0.01 -0.04 -0.04 0.02 0.01 -0.02 -0.01 -0.00 -0.05 -0.01 0.14 0.03 -0.07 0.04 0.03 0.02 0.14 0.03 0.06 0.06 -0.00 -0.03 0.00 0.05 0.00 -0.01 0.08 0.01 0.02 0.03 -0.01 -0.17 0.01 -0.13 -0.08 0.10 -0.26 -0.34 0.01 -0.18 -0.21 -0.07 0.01 -0.21 0.04 0.02 -0.19 0.04 -0.00 0.02 -0.04 -0.06 -0.25 0.43 -0.28 0.05 0.06 -0.04 -0.02 0.02 -0.11 0.16 0.03 -0.04 -0.02 -0.03 0.09 -0.05 0.15 0.01 -0.07 0.20 -0.05 0.17 -0.08 -0.00 0.04 -0.20 -0.00 -0.00 0.16 -0.00 0.32 -0.18 0.05 0.21 0.07 -0.02 0.19 -0.06 -0.05 -0.03 -0.01 -0.08 -0.02 -0.01 -0.04 -0.02 -0.03 0.08 -0.01 -0.05 0.09 -0.18 0.02 0.00 -0.16 0.03 -0.01 -0.15 -0.04 -0.01 -0.00 0.02 0.10 0.01 0.06 0.08 -0.07 0.09 0.12 -0.09 -0.13 -0.00 -0.10 -0.04 -0.01 -0.09 -0.06 -0.01 0.07 0.05 -0.08 0.27 -0.45 0.19 0.06 0.10 -0.11 0.02 -0.08 0.08 -0.07 -0.04 0.05 0.14 -0.03 0.01 -0.08 0.24 -0.00 -0.09 0.29 0.03 -0.09 0.04 0.02 -0.01 0.12 0.01 -0.03 0.25 0.01 -0.18 0.11 -0.14 -0.12 -0.04 0.02 -0.11 0.07 0.05 0.09 -0.06 -0.01 0.11 -0.05 -0.10 0.09 -0.03 0.01 0.02 0.01 -0.05 0.10 -0.01 -0.00 0.11 -0.02 -0.01 0.08 0.02 0.02 0.11 -0.02 0.04 0.09 0.10 0.07 0.08 -0.04 0.02 -0.18 -0.18 0.01 -0.17 -0.10 0.01 -0.16 -0.08 -0.00 0.05 -0.09 0.04 -0.20 0.50 -0.26 0.03 -0.01 0.02 0.04 0.13 -0.01 -0.08 0.12 -0.09 -0.01 -0.01 0.10 -0.02 0.02 0.00 -0.02 0.03 -0.04 -0.06 0.03 -0.07 -0.03 0.06 -0.04 -0.01 0.02 -0.01 -0.08 0.06 0.48 -0.04 0.01 -0.03 0.00 -0.11 -0.10 0.03 0.03 0.02 0.08 0.01 0.13 0.01 -0.02 -0.00 -0.03 -0.09 -0.06 0.04 -0.03 -0.00 -0.05 -0.02 0.06 0.01 -0.00 -0.04 0.00 0.05 0.04 -0.00 0.02 0.04 0.19 -0.40 -0.20 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.03 0.05 0.02 0.23 -0.28 0.14 -0.09 -0.05 -0.05 0.02 -0.02 -0.06 0.01 0.00 0.02 -0.05 -0.01 0.15 0.00 -0.00 -0.06 0.02 -0.02 0.44 0.10 -0.06 -0.04 0.09 -0.08 -0.03 -0.01 -0.00 -0.03 0.12 -0.07 0.33 -0.05 -0.06 0.00 -0.06 0.03 0.03 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.04 -0.02 0.02 -0.02 -0.12 0.01 -0.01 0.12 -0.00 -0.03 0.19 0.03 0.04 0.07 -0.01 0.01 0.05 0.04 0.11 0.07 -0.10 0.05 -0.47 -0.30 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.05 0.01 0.02 0.14 0.09 -0.10 -0.16 -0.09 -0.12 0.02 0.05 0.01 0.13 -0.08 0.09 0.02 0.01 0.00 0.00 0.00 -0.10 0.01 0.01 0.72 -0.06 0.04 -0.04 -0.06 0.05 -0.01 0.01 0.00 -0.05 -0.05 0.05 0.25 0.06 0.04 0.01 -0.03 0.07 0.09 0.03 0.00 0.01 0.02 -0.00 0.09 0.00 0.01 -0.00 -0.02 0.01 -0.03 -0.01 -0.08 -0.00 -0.02 -0.10 0.00 -0.04 -0.06 -0.00 0.04 -0.04 0.03 0.14 0.08 -0.12 -0.30 0.25 0.12 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.00 0.01 -0.01 0.04 -0.05 0.02 -0.28 0.15 0.05 0.06 0.03 0.07 0.03 -0.04 0.02 -0.04 0.02 -0.09 0.03 0.01 0.00 0.00 0.05 -0.00 -0.00 -0.36 0.00 0.00 -0.10 0.01 0.00 -0.01 -0.00 0.00 0.04 0.02 0.01 0.78 0.02 0.00 0.01 0.03 0.04 0.02 0.02 -0.04 0.03 0.09 -0.04 -0.00 -0.02 0.03 0.03 -0.07 -0.03 -0.04 -0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.03 -0.04 -0.06 -0.06 0.03 -0.02 0.25 0.14 -0.00 -0.00 0.01 0.04 -0.04 0.04 -0.04 0.04 0.05 -0.06 0.07 -0.04 0.04 -0.39 0.23 0.02 0.04 0.05 0.01 -0.06 0.05 0.15 0.08 -0.04 0.03 -0.03 0.06 0.01 -0.01 0.01 0.02 -0.05 -0.11 -0.07 0.07 0.01 -0.06 0.08 0.04 -0.04 -0.01 0.00 -0.09 0.08 -0.11 0.16 -0.00 -0.01 0.19 0.02 -0.02 0.02 -0.02 0.03 0.01 -0.01 -0.06 0.02 -0.03 -0.03 0.01 -0.05 -0.05 -0.05 -0.11 0.01 0.08 -0.25 -0.09 -0.05 -0.12 0.00 -0.07 0.10 0.06 -0.02 0.02 -0.02 0.14 -0.59 -0.33 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.06 -0.03 -0.00 -0.01 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.03 0.08 0.04 0.17 0.00 -0.00 -0.01 -0.07 0.03 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.03 0.05 0.05 0.65 -0.55 -0.45 0.02 -0.00 0.09 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.03 0.01 0.02 0.30 0.02 -0.11 -0.16 -0.22 -0.15 -0.01 0.01 0.01 0.00 0.03 -0.02 -0.08 -0.00 -0.10 0.03 -0.02 -0.00 -0.12 0.50 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.47 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.03 0.02 -0.01 0.01 -0.00 -0.01 -0.07 -0.00 0.11 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.02 -0.17 -0.22 0.18 0.33 0.00 0.10 -0.03 -0.00 0.00 -0.03 0.13 -0.00 -0.03 0.14 -0.00 -0.00 -0.00 0.00 -0.08 -0.04 0.06 0.06 0.01 0.08 -0.00 0.10 -0.01 -0.16 -0.02 -0.12 0.08 -0.02 -0.06 0.00 0.00 -0.02 0.02 -0.05 0.11 -0.02 0.02 0.00 -0.29 -0.20 -0.03 -0.05 0.00 -0.01 0.32 -0.21 0.02 -0.01 0.01 -0.02 0.18 0.11 -0.13 0.00 -0.01 0.00 0.08 -0.02 0.05 -0.00 -0.01 -0.00 0.00 0.10 0.03 -0.01 -0.02 0.00 0.32 0.42 -0.14 0.17 -0.18 0.39 -0.00 -0.00 0.01 -0.06 0.01 0.09 0.09 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.02 0.02 -0.00 -0.36 -0.10 0.21 0.22 0.16 0.25 0.02 -0.10 0.00 -0.15 0.13 -0.13 -0.07 0.01 -0.07 -0.00 -0.00 -0.06 0.00 0.01 0.39 0.01 -0.01 -0.00 0.13 0.09 0.01 0.01 -0.00 0.05 -0.15 0.10 0.03 0.00 -0.00 0.01 0.14 -0.16 -0.14 -0.00 -0.00 0.00 -0.01 0.01 -0.14 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.10 -0.08 0.04 -0.06 0.06 -0.07 -0.02 -0.01 -0.00 -0.19 -0.15 0.24 0.34 0.09 0.18 -0.00 -0.00 -0.00 0.03 -0.05 0.02 -0.03 0.06 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.02 0.08 -0.03 0.04 0.13 -0.09 0.15 0.13 0.08 0.12 -0.03 -0.18 0.00 0.01 -0.01 0.02 -0.06 0.06 -0.03 0.01 -0.01 -0.33 -0.24 0.15 -0.05 0.01 0.04 0.39 -0.27 -0.01 -0.00 -0.00 0.01 -0.15 -0.12 0.09 -0.01 -0.01 0.00 0.14 -0.02 0.02 0.00 -0.01 0.00 -0.05 0.21 -0.01 0.03 0.04 0.00 -0.13 -0.34 0.05 0.03 0.01 -0.36 -0.02 -0.00 -0.00 -0.05 -0.09 0.04 0.12 -0.03 0.02 0.00 0.00 -0.00 0.09 -0.09 0.06 -0.09 0.02 0.07 0.00 -0.01 0.01 -0.00 0.04 -0.02 -0.00 -0.02 0.00 0.20 -0.14 -0.22 -0.01 -0.04 -0.00 0.01 -0.01 -0.07 -0.00 -0.01 0.01 -0.02 0.05 -0.03 0.00 0.00 0.02 0.04 0.03 0.05 0.04 -0.01 -0.04 -0.05 0.04 -0.03 -0.00 0.00 -0.00 0.01 0.04 -0.00 -0.01 0.01 -0.01 -0.09 0.02 -0.13 0.01 -0.01 -0.01 -0.22 0.04 -0.25 -0.00 -0.01 -0.00 0.02 0.11 -0.00 0.00 -0.01 0.08 0.01 0.01 0.01 0.05 0.04 -0.05 -0.07 -0.03 -0.04 -0.00 -0.00 -0.01 0.47 -0.09 0.33 -0.46 0.11 0.36 0.03 0.01 -0.01 -0.37 -0.03 0.15 0.21 0.15 0.22 -0.02 -0.02 0.03 0.06 -0.04 0.06 -0.05 0.00 0.03 -0.02 -0.06 -0.00 -0.16 0.44 0.01 -0.01 0.01 -0.00 -0.10 -0.07 0.01 0.40 -0.05 0.04 0.12 -0.07 -0.00 -0.01 0.01 -0.00 -0.08 -0.01 0.04 0.00 -0.01 0.01 0.03 -0.00 -0.07 0.00 -0.01 -0.00 0.02 -0.06 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.02 0.02 0.01 0.01 0.21 0.04 -0.25 -0.32 -0.03 -0.13 -0.02 0.01 0.00 -0.06 0.08 -0.03 0.03 0.15 -0.04 -0.01 0.02 0.00 0.06 -0.06 0.03 0.07 -0.26 0.11 0.03 -0.15 0.01 -0.26 0.15 -0.20 0.33 -0.03 0.07 -0.00 -0.01 0.01 -0.02 0.07 -0.06 -0.00 0.00 -0.01 -0.04 -0.03 0.08 0.05 -0.01 -0.25 0.06 -0.04 0.07 -0.00 -0.00 0.02 0.24 -0.17 -0.22 0.01 0.00 0.00 -0.28 0.02 0.10 -0.01 -0.01 -0.00 -0.02 0.19 0.03 0.01 0.01 -0.01 -0.10 -0.12 0.04 -0.03 0.05 -0.12 0.01 -0.01 0.01 -0.00 0.29 0.04 -0.17 0.04 -0.01 -0.00 0.00 -0.00 0.01 0.26 0.01 -0.01 -0.23 0.00 -0.02 0.01 -0.00 0.08 -0.08 0.03 -0.01 -0.07 0.01 0.00 0.44 -0.13 -0.19 0.16 -0.16 -0.26 0.05 0.25 -0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.00 -0.00 0.02 -0.01 -0.01 -0.09 0.02 -0.00 -0.01 0.02 -0.02 -0.16 0.00 -0.00 0.01 0.18 -0.18 -0.17 -0.02 -0.01 -0.01 0.35 -0.07 0.28 0.01 0.01 -0.01 -0.03 -0.35 -0.13 0.00 0.01 0.01 -0.02 -0.11 0.00 -0.02 0.03 -0.06 0.02 -0.01 0.00 0.03 0.09 -0.01 -0.11 0.08 0.02 -0.00 0.00 0.00 0.06 -0.09 0.05 -0.06 0.09 0.05 -0.00 0.00 -0.01 -0.05 -0.04 0.03 0.01 0.07 0.00 -0.01 0.39 -0.10 -0.04 -0.13 0.01 0.39 -0.07 -0.26 0.00 -0.01 -0.00 -0.03 0.10 0.00 0.01 -0.04 0.00 0.20 0.12 -0.04 0.08 -0.01 0.01 -0.23 0.12 0.01 0.01 0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.01 0.37 -0.06 0.18 -0.02 -0.01 0.01 0.01 0.44 0.14 -0.00 -0.01 -0.00 -0.01 0.03 0.00 -0.08 0.08 0.07 -0.01 0.01 0.01 0.01 0.06 -0.00 -0.03 -0.06 -0.05 -0.01 0.01 -0.00 0.01 -0.08 0.01 -0.03 -0.05 0.02 0.01 -0.00 -0.03 -0.18 -0.01 0.05 0.15 -0.05 0.15 0.04 0.15 -0.09 0.16 -0.30 0.19 0.07 0.02 0.31 0.00 -0.00 0.00 0.00 0.00 0.08 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.00 0.00 -0.25 0.01 -0.01 -0.06 0.00 0.00 -0.01 -0.16 0.27 0.20 -0.00 -0.01 -0.01 -0.06 -0.03 0.31 0.00 0.01 -0.00 -0.07 -0.15 -0.12 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 0.02 -0.02 -0.02 0.00 -0.03 -0.15 0.05 0.16 0.19 0.01 0.04 0.00 0.00 -0.01 0.06 0.29 0.04 -0.06 -0.30 0.04 0.01 0.01 -0.02 -0.05 -0.05 0.04 0.15 -0.23 0.17 0.01 0.09 -0.04 0.06 0.12 0.01 -0.29 -0.01 -0.45 -0.01 0.02 0.00 0.04 -0.15 0.00 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.11 0.02 0.00 -0.04 0.02 -0.00 -0.01 -0.01 0.00 0.04 0.09 -0.00 0.01 -0.00 -0.01 -0.28 -0.01 0.47 0.01 -0.00 0.01 0.02 0.09 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 0.00 0.02 0.14 -0.23 -0.17 -0.04 -0.05 -0.03 0.01 -0.03 -0.00 0.02 0.23 0.01 0.00 0.23 0.01 0.01 0.01 -0.00 -0.01 -0.03 0.03 -0.01 0.08 -0.03 0.01 0.04 -0.03 0.35 0.63 0.05 0.12 -0.00 0.09 0.00 -0.00 0.01 -0.01 0.02 0.02 0.01 -0.00 0.00 0.07 0.05 -0.08 0.02 -0.00 -0.09 -0.10 0.07 0.00 -0.01 -0.00 -0.02 -0.26 -0.36 0.06 -0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.02 -0.01 0.01 0.14 0.20 -0.05 0.18 -0.22 0.05 -0.01 -0.02 -0.01 0.01 -0.06 -0.03 -0.01 0.06 0.04 -0.00 0.00 -0.00 0.03 0.12 0.02 -0.03 -0.18 0.02 -0.01 -0.01 0.00 -0.04 0.07 -0.04 0.05 -0.12 0.08 0.03 0.00 -0.03 0.14 0.40 -0.01 0.08 -0.00 0.09 0.00 0.00 -0.00 -0.01 0.04 -0.01 0.00 -0.00 -0.00 0.03 0.02 0.01 0.02 0.00 0.01 -0.05 0.03 0.00 -0.02 -0.05 0.01 0.31 0.71 -0.00 -0.00 0.00 0.00 0.11 0.00 -0.13 -0.00 0.00 -0.01 0.07 -0.01 0.08 -0.01 0.01 0.00 -0.07 -0.07 0.03 0.15 -0.17 -0.18 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.03 0.04 0.02 -0.01 0.01 0.00 0.00 -0.16 0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 0.01 0.36 -0.05 -0.41 -0.00 -0.05 0.01 -0.05 0.02 0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.07 -0.00 0.00 -0.03 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.05 -0.08 0.01 -0.00 0.00 0.02 -0.05 0.01 -0.01 -0.01 0.00 -0.04 0.56 -0.10 0.57 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.03 0.02 0.00 0.01 -0.02 -0.00 -0.00 0.09 -0.01 0.07 -0.05 0.03 0.03 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.07 -0.17 0.09 -0.46 0.03 0.52 0.06 -0.02 0.05 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.28 -0.00 -0.00 -0.11 0.02 -0.01 0.07 0.00 0.00 -0.00 -0.08 -0.04 0.05 0.01 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.24 -0.02 0.25 -0.00 0.00 0.01 0.04 -0.05 -0.02 0.02 -0.02 -0.03 0.00 -0.01 -0.00 -0.07 0.19 0.11 0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.22 -0.13 0.15 -0.22 0.15 0.18 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.13 -0.34 0.17 0.14 -0.01 -0.15 0.14 0.02 0.09 0.04 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.02 0.01 0.12 -0.00 -0.00 0.11 -0.03 0.02 -0.02 0.00 0.00 -0.01 -0.17 -0.08 0.10 0.00 0.01 0.01 -0.05 0.01 0.04 -0.01 -0.01 0.01 -0.12 0.02 -0.11 -0.00 -0.00 -0.00 0.02 0.07 -0.00 0.06 -0.07 -0.00 0.00 -0.01 -0.01 -0.17 0.49 0.26 -0.00 -0.04 -0.03 0.00 -0.00 0.01 -0.14 -0.29 -0.09 0.14 0.40 -0.10 0.01 -0.02 0.01 -0.03 -0.05 0.04 -0.20 0.57 -0.27 -0.01 0.00 0.01 -0.00 0.09 -0.03 -0.05 -0.01 -0.07 -0.00 -0.02 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 0.09 0.16 -0.01 -0.00 -0.01 -0.00 -0.11 -0.01 0.16 -0.00 -0.01 -0.00 0.02 -0.00 0.03 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.05 -0.06 -0.05 0.01 -0.01 -0.00 -0.13 0.42 0.20 -0.03 -0.03 -0.03 0.01 -0.03 -0.00 0.03 0.36 0.02 -0.02 0.30 0.02 0.01 -0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.10 -0.04 -0.04 -0.01 0.05 -0.03 -0.01 -0.02 0.38 -0.02 0.39 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.52 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.03 0.00 -0.02 0.01 0.01 -0.02 -0.34 0.01 0.38 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.05 -0.21 -0.09 0.01 0.06 0.03 -0.00 0.00 -0.02 0.05 -0.23 0.02 -0.05 0.15 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.15 0.07 0.15 0.02 0.02 0.00 -0.06 0.01 0.07 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.05 0.02 0.90 -0.00 0.00 -0.05 -0.04 0.03 -0.04 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.01 0.06 -0.01 0.07 0.00 0.00 -0.01 0.15 -0.07 0.14 0.00 -0.01 -0.03 -0.06 0.17 0.04 -0.00 -0.00 0.07 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.07 -0.01 0.05 -0.07 -0.00 0.05 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.00 0.19 0.32 0.02 0.04 -0.00 0.05 -0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.02 -0.01 0.00 -0.02 0.11 -0.08 -0.00 0.00 -0.04 -0.01 -0.01 0.11 0.04 -0.00 -0.00 0.00 0.03 -0.00 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.03 -0.01 -0.52 0.60 0.39 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.08 -0.00 0.00 0.12 -0.00 -0.01 0.01 0.00 0.04 0.04 -0.03 0.04 -0.19 0.07 -0.01 0.02 -0.00 -0.04 -0.07 0.00 0.29 -0.02 0.26 -0.01 0.01 0.00 0.04 -0.15 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.06 0.02 -0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 0.01 0.27 -0.02 -0.27 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.08 -0.09 -0.06 -0.01 0.01 -0.00 0.05 -0.21 -0.09 0.04 0.04 0.03 0.01 -0.04 -0.00 0.00 0.53 -0.00 -0.00 0.51 0.01 -0.01 0.00 -0.00 0.04 0.02 -0.03 0.06 -0.18 0.08 -0.03 0.02 0.02 0.02 0.01 0.01 -0.13 0.01 -0.12 -0.00 -0.00 -0.03 0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.74 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.13 -0.01 -0.12 0.01 0.01 0.00 0.03 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.05 0.19 0.09 -0.04 -0.02 -0.03 -0.00 -0.00 -0.02 0.08 0.37 0.04 -0.08 -0.35 0.04 0.01 0.01 0.00 -0.10 -0.02 0.05 -0.08 -0.06 -0.10 -0.00 0.02 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.04 0.02 0.00 0.12 -0.45 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.61 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.21 0.28 -0.31 0.35 0.04 0.15 -0.01 0.01 0.00 0.02 -0.03 0.01 0.02 -0.03 -0.02 -0.03 -0.02 -0.01 0.28 0.04 -0.13 0.19 0.23 0.25 0.00 -0.04 0.00 -0.00 0.01 -0.01 -0.03 0.01 0.04 -0.03 0.02 -0.00 0.10 -0.36 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.47 0.01 -0.03 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 0.03 0.00 -0.00 -0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.03 0.02 -0.01 -0.23 -0.26 0.32 -0.35 -0.05 -0.15 -0.01 0.00 0.00 0.02 -0.03 0.01 0.02 -0.02 -0.01 -0.05 -0.02 -0.01 0.44 0.06 -0.21 0.31 0.34 0.40 0.00 -0.08 0.01 0.05 -0.03 0.04 0.03 -0.01 -0.03 0.01 -0.01 -0.00 -0.04 0.13 0.01 -0.02 -0.00 0.00 0.17 0.15 -0.00 -0.13 -0.00 -0.00 0.15 -0.10 -0.00 -0.01 0.00 0.00 0.05 -0.02 -0.05 -0.00 0.01 -0.00 0.05 -0.01 0.05 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.00 -0.01 0.01 0.05 0.06 -0.02 -0.03 0.02 -0.09 -0.03 -0.01 0.01 0.18 0.20 -0.24 0.27 0.03 0.11 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 0.00 -0.16 -0.02 0.07 -0.11 -0.12 -0.14 -0.01 -0.01 0.01 -0.04 0.00 -0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.04 -0.00 -0.05 -0.01 0.00 0.48 0.42 0.00 0.04 0.00 0.00 0.42 -0.29 -0.01 0.00 -0.00 0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.17 0.23 -0.07 -0.10 0.08 -0.34 0.01 0.00 -0.00 -0.05 -0.06 0.07 -0.08 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.05 0.01 0.06 -0.00 0.03 0.03 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.00 0.00 0.28 0.25 -0.01 0.00 0.00 -0.00 0.24 -0.17 -0.01 -0.00 0.00 -0.00 0.02 -0.04 -0.03 -0.00 0.00 -0.00 0.04 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.04 -0.04 -0.33 -0.39 0.14 0.25 -0.23 0.60 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.02 -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 0.06 0.02 -0.03 0.04 0.05 0.05 -0.06 0.64 -0.05 0.01 -0.00 0.01 0.21 -0.03 -0.19 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 0.03 -0.00 -0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.04 0.03 -0.48 0.07 -0.40 -0.01 0.02 0.01 0.03 -0.29 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.03 -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 0.02 0.01 -0.01 0.01 0.02 0.02 -0.03 0.28 -0.02 0.01 -0.01 0.01 -0.46 0.07 0.42 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.07 0.05 -0.01 -0.01 -0.00 0.00 0.04 -0.03 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.21 0.03 -0.18 0.03 -0.04 -0.03 -0.06 0.64 0.06 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.03 0.04 -0.04 0.05 0.01 0.03 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.05 -0.02 -0.06 0.00 -0.01 0.00 0.52 -0.20 0.42 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.06 0.02 0.00 0.50 -0.20 -0.44 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.04 -0.01 -0.03 0.03 -0.05 0.00 0.00 -0.00 -0.04 -0.02 0.06 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.03 0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 0.03 -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 -0.01 0.00 0.00 0.00 -0.06 -0.00 0.00 0.57 0.01 0.42 0.54 0.02 -0.44 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.11 -0.00 0.08 0.02 0.01 0.02 -0.01 0.00 0.02 -0.00 -0.03 0.00 0.00 -0.06 -0.00 -0.07 -0.03 0.00 -0.00 0.00 0.00 0.06 -0.07 -0.00 0.00 0.94 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.01 -0.08 -0.07 0.00 0.01 -0.00 0.00 -0.11 0.00 -0.08 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.08 -0.00 -0.13 0.09 -0.00 0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.04 0.05 -0.02 -0.07 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.03 -0.03 -0.00 -0.40 0.48 0.01 0.00 0.15 0.00 -0.02 -0.05 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.04 -0.03 -0.03 0.00 -0.05 -0.00 -0.05 0.54 0.50 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.07 -0.02 -0.06 -0.05 0.02 0.07 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.47 0.58 0.01 0.00 0.01 0.00 -0.03 -0.06 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.07 -0.02 0.06 0.03 0.03 -0.00 0.02 0.01 0.02 -0.46 -0.43 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.04 -0.00 0.02 0.01 0.04 0.06 0.54 -0.01 -0.43 -0.04 -0.01 -0.03 -0.06 0.02 0.09 -0.01 -0.13 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.07 -0.03 0.09 0.00 -0.01 0.00 0.01 0.13 0.01 -0.00 0.01 0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 0.02 -0.52 0.02 -0.39 -0.01 -0.04 0.06 -0.00 0.00 -0.01 -0.05 -0.00 0.07 0.07 0.00 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.08 0.00 0.06 -0.17 -0.04 -0.14 0.03 -0.01 -0.05 -0.03 -0.23 0.02 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.00 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.03 0.01 -0.00 0.01 0.01 0.08 0.01 -0.02 0.01 0.02 0.29 0.07 -0.27 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.12 -0.00 0.09 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.11 -0.00 0.13 0.49 0.00 0.63 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.10 0.00 0.08 -0.27 -0.06 -0.23 -0.00 0.00 0.01 0.00 0.04 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.06 -0.00 0.01 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.05 0.01 -0.01 0.01 0.03 0.23 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.04 0.00 -0.03 -0.45 -0.01 0.67 -0.17 -0.00 -0.25 -0.03 -0.00 0.02 0.01 0.04 0.07 0.49 -0.02 -0.39 -0.03 -0.01 -0.03 0.08 -0.03 -0.13 0.01 0.13 -0.01 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.20 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.08 -0.03 0.13 0.00 -0.01 0.00 0.01 0.13 0.01 0.00 -0.01 -0.00 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.04 0.00 -0.03 -0.00 -0.02 0.54 -0.02 0.40 0.01 0.04 -0.07 0.00 0.00 -0.00 -0.01 -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 -0.40 -0.08 -0.33 0.02 -0.01 -0.03 -0.02 -0.10 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.03 0.03 0.00 0.02 0.01 0.03 0.01 -0.03 -0.00 0.02 0.46 0.11 -0.41 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 0.04 0.23 0.00 -0.31 -0.25 0.00 -0.31 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 0.05 0.21 0.05 0.17 0.24 -0.10 -0.41 -0.03 -0.28 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.05 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.04 0.02 -0.00 0.33 -0.13 0.48 -0.01 0.02 -0.01 -0.04 -0.32 -0.03 -0.01 0.02 0.01 0.15 0.04 -0.13 0.01 0.01 -0.00 0.01 0.00 0.01 -0.11 -0.09 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.04 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.13 -0.00 0.19 -0.08 0.00 -0.11 -0.01 0.00 0.00 -0.00 0.00 0.00 0.10 -0.00 -0.09 0.43 0.09 0.36 -0.13 0.05 0.22 -0.03 -0.17 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.07 0.09 0.00 0.00 0.06 0.00 0.02 0.01 -0.00 0.02 -0.01 0.01 -0.24 0.10 -0.34 -0.03 -0.00 -0.02 -0.02 -0.07 -0.02 -0.02 0.00 0.02 0.37 0.09 -0.34 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.00 -0.01 0.00 -0.00 0.09 -0.00 0.07 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.11 -0.00 0.16 -0.11 0.00 -0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.02 -0.03 0.00 -0.03 -0.35 0.15 0.53 0.04 0.40 -0.03 -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 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.06 0.27 -0.11 0.36 0.00 0.02 0.00 -0.04 -0.36 -0.03 -0.01 -0.03 0.01 0.13 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.05 -0.00 0.04 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.09 0.05 -0.00 0.06 0.01 0.00 -0.01 0.01 0.01 0.00 -0.13 0.00 0.11 0.24 0.03 0.20 0.06 -0.02 -0.10 0.05 0.46 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.04 0.05 0.00 -0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.14 -0.06 0.20 -0.02 -0.05 -0.02 0.07 0.69 0.06 -0.02 -0.03 0.01 0.19 0.03 -0.17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.09 0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.06 0.02 -0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.09 -0.00 -0.07 -0.05 -0.00 -0.04 0.24 -0.10 -0.36 0.07 0.64 -0.05 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.20 0.08 -0.25 0.01 0.03 0.01 -0.05 -0.42 -0.04 -0.01 -0.04 0.01 0.13 0.01 -0.12 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.14 0.01 -0.11 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.05 0.00 0.06 0.06 -0.00 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 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.08 -0.13 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 -0.04 0.00 -0.05 0.52 -0.10 0.83 0.03 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 0.01 0.01 0.02 -0.11 -0.22 -0.34 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.05 -0.02 0.00 0.81 0.25 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.07 -0.15 0.24 0.00 0.00 -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 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.05 0.00 -0.06 0.03 0.00 0.00 -0.00 -0.00 0.53 0.83 -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 -0.02 -0.00 0.01 -0.01 0.00 -0.01 0.08 -0.01 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.04 0.22 0.42 0.64 -0.06 -0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.20 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 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 0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 0.04 0.01 0.01 -0.13 -0.30 0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.11 -0.22 -0.33 0.04 0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.02 -0.00 0.03 0.01 -0.00 -0.45 -0.14 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.04 0.07 0.01 0.03 -0.18 -0.41 0.62 -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 1 298.150 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 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 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 162.09508 2292.85670 2786.44179 3067.44967 0.99812 0.06024 0.01142 -0.06017 0.99817 -0.00584 -0.01175 0.00514 0.99992 asymmetric 1 0.03778 0.03108 0.02824 0.78711 0.64769 0.58835 581160.2 65.93 72.74 75.69 93.88 98.75 100.17 113.33 150.63 251.37 254.35 258.54 272.67 278.89 281.23 287.17 294.70 297.94 315.12 355.30 357.10 360.43 382.07 387.45 395.51 410.02 429.52 566.63 619.06 639.35 683.71 714.59 729.68 754.30 802.03 829.73 862.00 898.69 913.03 962.54 973.36 1007.97 1040.66 1045.79 1053.14 1129.56 1163.50 1188.01 1311.41 2304.96 2306.41 2316.26 2317.52 2341.62 2366.64 2369.36 2398.46 2408.35 4700.08 4718.70 4812.61 4922.73 4960.05 4966.65 4975.75 5050.28 5059.41 5073.40 5086.07 5125.40 5127.64 5505.75 5510.88 5512.87 5513.18 5514.77 0.221352 0.243538 0.244482 0.172262 -688.108218 -688.086032 -688.085088 -688.157308 152.823 76.236 152.000 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.350 151.045 70.274 79.493 1 0.595 1.979 4.990 2 0.595 1.977 4.795 3 0.596 1.977 4.717 4 0.597 1.971 4.292 5 0.598 1.969 4.192 6 0.598 1.969 4.164 7 0.600 1.963 3.921 8 0.605 1.945 3.365 9 0.627 1.874 2.384 10 0.628 1.871 2.362 11 0.629 1.867 2.332 12 0.633 1.854 2.233 13 0.635 1.848 2.191 14 0.636 1.846 2.175 15 0.638 1.840 2.137 16 0.640 1.833 2.089 17 0.641 1.830 2.069 18 0.647 1.812 1.967 19 0.661 1.768 1.752 20 0.662 1.766 1.743 21 0.663 1.762 1.727 22 0.671 1.736 1.625 23 0.674 1.730 1.601 24 0.677 1.720 1.565 25 0.683 1.702 1.504 26 0.692 1.676 1.425 27 0.761 1.483 0.986 28 0.791 1.404 0.858 29 0.804 1.373 0.813 30 0.832 1.305 0.723 31 0.852 1.257 0.667 32 0.862 1.234 0.640 33 0.879 1.196 0.600 34 0.913 1.123 0.529 35 0.933 1.082 0.492 36 0.957 1.034 0.451 0.582068e-79 -79.235026 -182.445390 0.380053e+23 22.579844 51.992011 0.452811e-93 -93.344083 -214.932693 1 0.451331e+01 0.654496 1.507032 2 0.408873e+01 0.611588 1.408233 3 0.392849e+01 0.594226 1.368256 4 0.316273e+01 0.500062 1.151435 5 0.300549e+01 0.477915 1.100440 6 0.296257e+01 0.471669 1.086058 7 0.261496e+01 0.417466 0.961251 8 0.195846e+01 0.291916 0.672160 9 0.115169e+01 0.061336 0.141230 10 0.113739e+01 0.055909 0.128736 11 0.111784e+01 0.048380 0.111400 12 0.105626e+01 0.023771 0.054734 13 0.103104e+01 0.013276 0.030570 14 0.102185e+01 0.009386 0.021612 15 0.999163e+00 -0.000364 -0.000838 16 0.971662e+00 -0.012485 -0.028747 17 0.960244e+00 -0.017618 -0.040568 18 0.903498e+00 -0.044073 -0.101482 19 0.791472e+00 -0.101565 -0.233861 20 0.787023e+00 -0.104012 -0.239497 21 0.778898e+00 -0.108519 -0.249875 22 0.729418e+00 -0.137023 -0.315508 23 0.717924e+00 -0.143922 -0.331392 24 0.701266e+00 -0.154117 -0.354868 25 0.672876e+00 -0.172065 -0.396195 26 0.637568e+00 -0.195474 -0.450095 27 0.454604e+00 -0.342366 -0.788328 28 0.404867e+00 -0.392688 -0.904196 29 0.387671e+00 -0.411536 -0.947597 30 0.353396e+00 -0.451738 -1.040166 31 0.331890e+00 -0.479005 -1.102950 32 0.322009e+00 -0.492132 -1.133176 33 0.306681e+00 -0.513314 -1.181949 34 0.279510e+00 -0.553603 -1.274718 35 0.265108e+00 -0.576577 -1.327617 36 0.249459e+00 -0.603002 -1.388463 0.295656e+09 8.470787 19.504708 1 0.504093e+01 0.702510 1.617590 2 0.461918e+01 0.664565 1.530218 3 0.446018e+01 0.649353 1.495190 4 0.370201e+01 0.568437 1.308875 5 0.354679e+01 0.549836 1.266044 6 0.350447e+01 0.544622 1.254039 7 0.316234e+01 0.500008 1.151312 8 0.252128e+01 0.401621 0.924768 9 0.175554e+01 0.244412 0.562778 10 0.174244e+01 0.241158 0.555286 11 0.172457e+01 0.236681 0.544977 12 0.166863e+01 0.222359 0.512000 13 0.164588e+01 0.216399 0.498277 14 0.163762e+01 0.214212 0.493242 15 0.161729e+01 0.208787 0.480749 16 0.159276e+01 0.202151 0.465469 17 0.158262e+01 0.199377 0.459083 18 0.153262e+01 0.185435 0.426980 19 0.143618e+01 0.157208 0.361985 20 0.143242e+01 0.156070 0.359365 21 0.142557e+01 0.153989 0.354573 22 0.138434e+01 0.141242 0.325221 23 0.137488e+01 0.138265 0.318366 24 0.136126e+01 0.133942 0.308413 25 0.133831e+01 0.126556 0.291407 26 0.131024e+01 0.117352 0.270212 27 0.117577e+01 0.070322 0.161923 28 0.114336e+01 0.058185 0.133975 29 0.113268e+01 0.054109 0.124590 30 0.111228e+01 0.046215 0.106413 31 0.110013e+01 0.041442 0.095425 32 0.109472e+01 0.039302 0.090497 33 0.108656e+01 0.036054 0.083017 34 0.107282e+01 0.030528 0.070293 35 0.106594e+01 0.027731 0.063852 36 0.105878e+01 0.024804 0.057113 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.158470e+07 6.199948 14.275907 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7365 5.6444 -1.8513 6.1888 -49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163 9.7333 -7.4659 -2.2674 25.4470 7.2905 -1.6163 18.3573 -0.9765 -1.9199 -10.0633 19.1948 -28.6224 13.8742 67.0943 -1.1403 5.2435 -984.1939 -914.7437 -668.9834 183.1075 114.3341 175.6211 -5.1789 7.8584 -2.3173 -324.2129 -286.2584 -248.8771 -18.4499 3.7927 40.8858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3295704 8.033E-9 1.121E-5 0.2213522 0.2435383 -688.0860321 -688.085088 -688.1573082 11.4185595,-2.9678968,-8.4506627,0.4452632,16.9034405,-6.3672985 C01 [X(H18O9)] 1.6239173 -1.8060213 0.1725472 -0.8336131 0.0494231 0.0782081 0.0206227 -1.0832035 -0.0021785 0.1177631 -0.0003522 -1.0496176 0.3038854 -0.028507 -0.0168857 -0.0016645 0.4117914 0.0113077 -0.0702708 -0.0089148 0.3822419 0.3487853 0.036804 -0.148712 0.0306988 0.527118 -0.2316905 -0.1349138 -0.2224301 0.8567282 0.7176615 0.2424198 0.18155 0.1984365 0.4907198 0.0609576 0.1514944 0.0560913 0.4803969 0.4389888 0.04826 -0.1502922 0.0462929 0.4749314 -0.2213607 -0.1189517 -0.1661714 0.7260672 0.7173342 -0.206953 -0.0120461 -0.2262872 0.5752972 0.0524657 0.0268274 0.0228891 0.3500612 -1.1456212 0.040766 0.0363373 0.0605407 -1.1130871 0.0591905 0.0878815 0.0272265 -0.8741482 0.395476 0.0188004 0.0121262 -0.0020718 0.4024499 -0.0501816 -0.0445842 -0.0156431 0.3021256 -0.918205 -0.0548761 0.1040029 -0.0327216 -1.0814538 -0.0741387 0.1550075 -0.1084245 -1.0723962 0.495375 -0.1590607 -0.2851211 -0.1582011 0.6285329 0.3138924 -0.2601024 0.2971771 0.7476329 0.9421007 -0.3472046 -0.0890747 -0.3427069 0.6325198 0.0192907 -0.0769787 0.0124663 0.3252624 0.3474305 0.0306108 -0.0315056 0.0123266 0.4052841 -0.0154674 -0.0877427 0.0187864 0.3209215 -1.1326857 -0.0232231 -0.1068954 -0.0246239 -1.0410145 0.0917693 -0.1113988 0.0916158 -0.9945251 0.4984172 0.1709169 0.1056154 0.171133 0.7088993 0.1910786 0.0710326 0.1402596 0.4365897 -1.1736971 -0.0351423 -0.0294459 -0.0333321 -0.9200249 0.1255517 -0.0164475 0.1595774 -1.0977649 0.756753 -0.2344573 -0.0656793 -0.1906425 0.4796535 -0.0171325 -0.0391499 -0.0271618 0.406924 -1.0500579 -0.0044175 -0.1583235 -0.0108972 -1.17436 0.0246529 -0.17977 -0.0028355 -0.9665614 0.3908958 -0.0274998 0.1025535 -0.00486 0.6056741 -0.2731045 0.0750553 -0.2333862 0.6902523 -1.1260684 0.1590264 -0.0378048 0.189523 -0.7252526 -0.0819937 -0.0459458 -0.0880771 -1.1293576 0.3860278 0.0135904 -0.0115992 -0.042139 0.2729708 -0.0162202 -0.0142596 0.0127173 0.4270252 0.9105454 -0.1663698 0.3080775 -0.140508 0.374796 -0.094814 0.310119 -0.1054823 0.6149535 -1.015037 -0.0997469 0.0966629 -0.0579676 -0.9675418 -0.1022981 0.0931554 -0.1272931 -0.9802344 0.5460394 0.2424342 0.1033509 0.2501463 0.6918559 0.2472997 0.0968817 0.2344586 0.4929778 0.3805535 0.0525734 -0.0517383 0.0107582 0.3598101 0.0216111 -0.0401222 0.066556 0.3574436 -1.1802406 0.0337458 0.0633316 0.0291245 -1.1679658 0.0264417 0.049544 0.031956 -0.9827124 0.4143658 0.0410628 -0.1201764 0.0238209 0.542741 -0.2554489 -0.0866714 -0.2126916 0.7697361 0.5845907 0.2070241 0.123484 0.2251996 0.6888588 0.1905197 0.0925473 0.1470861 0.4599778 100.3174764|-0.5003333|98.2597214|1.4101734|-0.0277658|98.6081487 -0.000017141 -0.000018045 0.000008184 0.000002520 0.000003827 0.000004151 0.000000730 -0.000010354 -0.000008811 0.000000322 0.000001909 0.000007603 0.000007442 0.000011572 -0.000020135 -0.000004337 0.000000925 -0.000003309 0.000018229 0.000016419 0.000000031 -0.000001967 -0.000003327 0.000000063 -0.000011478 -0.000008664 0.000019452 -0.000004050 -0.000005032 0.000003750 -0.000018878 -0.000002095 0.000006650 0.000010853 0.000017650 -0.000020336 -0.000015988 -0.000029552 -0.000010203 0.000017864 0.000028976 0.000018716 -0.000003543 -0.000006832 0.000009452 0.000008317 0.000011749 -0.000013728 0.000002263 -0.000005160 0.000000785 0.000012444 -0.000005339 -0.000006189 0.000008045 -0.000012590 -0.000000650 -0.000007780 0.000010079 0.000000339 0.000003406 0.000003684 0.000003255 -0.000002594 -0.000008808 0.000021397 -0.000004818 -0.000001209 -0.000011490 -0.000000360 0.000003120 -0.000002729 -0.000000737 -0.000007612 0.000015849 -0.000006813 0.000007025 -0.000028599 0.000008047 0.000007684 0.000006502 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF86 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1351717134 27 27 27 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) -0.0258240129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965080 0.000000 0.982829 1.557630 0.000000 3.199631 3.963319 3.493173 0.000000 3.059279 3.805810 3.020825 4.140437 0.000000 4.411922 5.351120 4.015135 3.686993 2.924293 0.000000 2.753457 3.298249 1.795138 4.222633 3.439301 3.388508 0.000000 3.443960 3.793169 2.463167 5.084009 4.259581 4.170634 0.964976 0.000000 4.394735 5.267369 4.641065 1.827939 4.011707 3.186192 5.110059 6.040821 0.000000 4.304787 5.149588 4.666376 2.347152 3.565353 3.413845 5.321292 6.281718 0.988189 0.000000 3.046345 3.688809 2.211195 3.704514 3.840940 3.093312 0.990232 1.568503 4.640025 5.022477 0.000000 5.273833 6.111031 5.554643 2.431880 4.927122 3.928404 6.008695 6.921794 0.965023 1.562909 5.470451 0.000000 2.807713 3.446568 3.074093 4.076364 0.978645 3.699425 3.956664 4.783393 4.050180 3.459243 4.362549 4.933999 0.000000 1.843765 2.481348 2.233840 3.603157 1.534725 3.858395 3.436341 4.256117 4.012085 3.568034 3.838644 4.925120 0.978838 0.000000 2.820984 3.451809 3.091263 0.979498 4.474996 4.177464 3.917640 4.684149 2.802831 3.277929 3.394421 3.378968 4.389208 3.727177 0.000000 1.851981 2.494966 2.236732 1.551620 3.859213 4.132108 3.383981 4.164557 3.188854 3.421651 3.090171 3.922749 3.699022 2.923346 0.977711 0.000000 4.845271 5.796280 4.507638 3.433674 3.729778 0.977757 3.922689 4.690240 2.802965 3.272974 3.398539 3.387930 4.391712 4.476699 3.995289 4.180748 0.000000 4.561046 5.519268 4.420382 2.712692 3.608768 1.551999 4.229241 5.091010 1.828441 2.343735 3.709979 2.439195 4.082154 4.145985 3.435771 3.693313 0.979422 0.000000 4.449169 5.165635 4.954695 3.656614 3.149856 4.229943 5.854169 6.803858 2.720955 1.739805 5.840179 3.205747 2.726349 3.141355 4.414600 4.211739 4.433908 3.674580 0.000000 5.240418 5.980606 5.655311 4.427220 3.424646 4.357220 6.375608 7.314476 3.206005 2.262177 6.379385 3.581637 3.150368 3.771492 5.239403 5.068769 4.581459 3.902416 0.965134 0.000000 3.738946 4.453927 4.194127 3.623256 2.227760 3.844331 5.104214 6.030352 3.023808 2.161796 5.217853 3.724489 1.738787 2.235067 4.247712 3.854711 4.241104 3.621022 0.988961 1.552562 0.000000 3.877577 4.684744 3.373741 4.553203 1.845175 1.852917 2.754121 3.446275 4.393501 4.300054 3.045251 5.278628 2.808337 3.057281 4.840329 4.409445 2.821951 3.203099 4.467065 4.602906 3.730272 0.000000 3.373830 4.121499 2.686342 4.412144 2.236445 2.238625 1.795710 2.465415 4.639629 4.662887 2.209606 5.557135 3.074810 3.018596 4.502088 4.011684 3.092938 3.497158 4.965695 5.256799 4.188756 0.982807 0.000000 4.685970 5.421216 4.121992 5.510979 2.485058 2.493107 3.298095 3.794952 5.265516 5.144438 3.685799 6.116225 3.450267 3.806379 5.790806 5.348645 3.449157 3.963984 5.188968 5.197682 4.445949 0.965096 1.557204 0.000000 3.935041 4.667104 3.410216 3.012043 4.699968 3.049623 2.720479 3.244079 3.891876 4.574406 1.745322 4.516103 5.169470 4.699069 2.811792 3.051211 2.811680 3.013322 5.843789 6.382606 5.487675 3.931102 3.406231 4.660032 0.000000 3.400216 4.120895 3.094341 2.163152 4.558642 3.341233 2.967310 3.612059 3.373743 4.047995 2.111122 3.997153 4.852422 4.290449 1.845123 2.191510 3.092740 2.978137 5.333831 5.977711 5.033207 4.184863 3.700334 5.028223 0.981801 0.000000 4.184347 5.030183 3.701423 2.969514 4.287781 2.188636 2.969322 3.615977 3.367394 4.039942 2.113608 3.994237 4.848173 4.553267 3.086476 3.337411 1.843480 2.159759 5.333664 5.759558 5.024954 3.396170 3.091211 4.114587 0.982006 1.537882 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.3222,1.9401;.9308,1.8356,2.7079;1.4199,1.303,1.3283;-.5287,-1.5959,1.3653;-.6825,1.9681,-.7365;.2207,-.4748,-2.0662;2.5294,.9548,-.0393;3.456,1.2238,-.0557;-1.7625,-1.8177,.035;-2.3954,-1.0589,.0478;2.5208,-.0354,-.045;-2.3003,-2.6189,.0504;-1.2263,2.1968,.0443;-.6481,1.9603,.7979;.2121,-1.4639,1.9925;.3101,-.4938,2.0649;.1267,-1.4459,-2.0019;-.5874,-1.5875,-1.3467;-3.2993,.4268,.0993;-3.7964,.5428,-.7198;-2.572,1.0957,.0583;.5706,1.3402,-1.9366;1.3642,1.3145,-1.3575;.8208,1.8572,-2.7121;2.1276,-1.7359,-.0479;1.5365,-1.7319,.736;1.498,-1.7234,-.8014; 0.7871147 0.6476867 0.5883523 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= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329570410189 -688.329570410204 -0.000000000015 -688.329570410 2 6.859638272761e+02 -2.847714755279e+03 8.633020229720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT116.400S Sat Oct 1 13:47:56 2022 -19.13129 -19.13103 -19.13089 -19.12754 -19.12220 -19.11472 -19.11293 -19.11128 -19.11098 -1.03053 -1.02152 -1.01910 -1.01497 -1.00915 -1.00340 -0.99739 -0.99505 -0.98698 -0.55223 -0.53978 -0.53877 -0.53118 -0.52800 -0.52535 -0.52239 -0.52028 -0.51764 -0.43897 -0.42852 -0.41695 -0.41368 -0.40203 -0.39323 -0.38704 -0.38621 -0.36782 -0.33328 -0.33028 -0.32755 -0.32586 -0.32196 -0.31868 -0.31543 -0.31199 -0.31066 0.00458 0.03785 0.05004 0.05341 0.07436 0.08393 0.09312 0.10291 0.10542 0.11604 0.12528 0.13377 0.13874 0.14000 0.14910 0.15433 0.15644 0.16816 0.17848 0.18318 0.18969 0.19153 0.19904 0.21276 0.21542 0.21835 0.22765 0.23168 0.23783 0.24559 0.24991 0.25310 0.25881 0.26172 0.26835 0.27050 0.27529 0.28038 0.28435 0.28773 0.29428 0.30025 0.30654 0.31388 0.33666 0.34911 0.36798 0.42860 0.45861 0.46072 0.46452 0.48519 0.49981 0.50259 0.51332 0.52845 0.53552 0.55398 0.55998 0.56905 0.57292 0.58606 0.59433 0.59646 0.60569 0.61439 0.63020 0.63629 0.66276 0.66627 0.66842 0.68999 0.93404 0.94351 0.95323 0.96530 0.97694 0.98785 0.99244 1.00465 1.01167 1.02679 1.02920 1.03337 1.04929 1.05048 1.06336 1.06929 1.08091 1.08500 1.09216 1.10126 1.10943 1.11400 1.12650 1.12916 1.13348 1.15405 1.17733 1.21484 1.22868 1.24957 1.25663 1.27428 1.27566 1.29087 1.30097 1.31100 1.32321 1.33667 1.36170 1.37032 1.37660 1.39203 1.39901 1.41504 1.42467 1.43272 1.44056 1.46998 1.47749 1.49929 1.50874 1.53640 1.57234 1.57367 1.58180 1.59344 1.59786 1.61101 1.62084 1.63899 1.64258 1.67391 1.69792 1.70985 1.72378 1.73823 1.77009 1.77683 1.79332 1.84918 1.85749 1.86291 2.02157 2.03569 2.03728 2.05024 2.05777 2.24095 2.24786 2.26230 2.28121 2.30480 2.30976 2.31586 2.33598 2.36777 2.37744 2.39013 2.44350 2.47825 2.55887 2.55982 2.57320 2.58254 2.59875 2.67800 2.68545 2.69471 2.70029 2.71816 2.73987 2.77127 2.77354 2.77641 2.79963 2.80327 2.83757 2.85082 3.05950 3.07144 3.08599 3.08868 3.09383 3.10626 3.11547 3.12609 3.13145 3.13338 3.14015 3.14587 3.15219 3.15284 3.16388 3.16783 3.19037 3.21143 3.28926 3.30074 3.31092 3.32544 3.34668 3.34818 3.34872 3.37346 3.40497 3.68103 3.68516 3.70448 3.70922 3.71721 3.73331 3.74145 3.74426 3.79688 3.89720 3.90680 3.91654 3.92294 3.93156 3.94741 3.95319 3.95552 3.97550 5.00512 5.02322 5.02755 5.03084 5.03354 5.03885 5.05773 5.06839 5.07955 5.35273 5.38851 5.39597 5.41984 5.46596 5.46913 5.47915 5.49777 5.53804 5.63507 5.65348 5.66811 5.67433 5.68314 5.68861 5.73455 5.74535 5.77209 49.87787 49.91678 49.91739 49.92356 49.92567 49.92965 49.93031 49.94227 49.97659 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 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 -0.732306 0.347354 0.395565 0.390090 0.364115 0.382825 -0.766847 0.356890 -0.768628 0.431210 0.413947 0.338278 -0.728937 0.363825 -0.772189 0.386757 -0.766555 0.387877 -0.755712 0.318792 0.421580 -0.731161 0.395444 0.347877 -0.787594 0.382895 0.384610 -0.00000 1.7365 5.6444 -1.8513 6.1888 -49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163 9.7333 -7.4659 -2.2674 25.4470 7.2905 -1.6163 18.3574 -0.9764 -1.9199 -10.0633 19.1948 -28.6224 13.8742 67.0943 -1.1403 5.2435 -984.1934 -914.7435 -668.9834 183.1076 114.3341 175.6212 -5.1789 7.8584 -2.3173 -324.2128 -286.2583 -248.8770 -18.4499 3.7927 40.8858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3295704 RMSD=7.863e-09 Dipole=1.6239166,-1.8060203,0.172549 Quadrupole=11.4185592,-2.9678972,-8.450662,0.4452665,16.9034436,-6.3673015 PG=C01 [X(H18O9)] 0 2.2114213893 0.9303122813 -0.4552404646 0 3.0968003604 1.2849546333 -0.6025945762 0 2.2271492472 0.5155663966 0.4356535713 0 -0.7923696268 2.0325134151 -0.4495782322 0 0.8220743332 -1.74017559 -1.0005831719 0 -1.2972476036 -1.3315272386 0.9724776543 0 1.7692452051 -0.2924026555 1.9718927427 0 2.362651094 -0.3744310227 2.7284104269 0 -2.1400271915 0.9644470374 -1.0695903755 0 -1.8283930578 0.4795064795 -1.8722330438 0 1.0103969297 0.2717972727 2.2658098634 0 -2.9716732111 1.3879338405 -1.3151386736 0 1.1445984375 -1.2877865562 -1.8062311467 0 1.5810543289 -0.4856302849 -1.4538461413 0 -0.0680205177 2.5349841267 -0.0226604975 0 0.7464792507 2.0448446283 -0.2512927486 0 -2.043915822 -0.7292884864 1.1616953303 0 -2.1371400874 -0.1817505732 0.3549864302 0 -1.0616499707 -0.4173550813 -3.1507735237 0 -1.5870072606 -1.1958835548 -3.3729808983 0 -0.2618050365 -0.7678636554 -2.6866233205 0 0.2950958025 -2.2378649825 0.6962583779 0 0.8988029623 -1.678755967 1.2337007115 0 0.4159972223 -3.1423080246 1.0105456606 0 -0.4515163955 1.2112541516 2.4282260994 0 -0.3184826364 1.7910750164 1.6471733759 0 -1.0802087564 0.5332610934 2.0974599963 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF86 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1351717134 27 27 27 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) -0.0258240129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965080 0.000000 0.982829 1.557630 0.000000 3.199631 3.963319 3.493173 0.000000 3.059279 3.805810 3.020825 4.140437 0.000000 4.411922 5.351120 4.015135 3.686993 2.924293 0.000000 2.753457 3.298249 1.795138 4.222633 3.439301 3.388508 0.000000 3.443960 3.793169 2.463167 5.084009 4.259581 4.170634 0.964976 0.000000 4.394735 5.267369 4.641065 1.827939 4.011707 3.186192 5.110059 6.040821 0.000000 4.304787 5.149588 4.666376 2.347152 3.565353 3.413845 5.321292 6.281718 0.988189 0.000000 3.046345 3.688809 2.211195 3.704514 3.840940 3.093312 0.990232 1.568503 4.640025 5.022477 0.000000 5.273833 6.111031 5.554643 2.431880 4.927122 3.928404 6.008695 6.921794 0.965023 1.562909 5.470451 0.000000 2.807713 3.446568 3.074093 4.076364 0.978645 3.699425 3.956664 4.783393 4.050180 3.459243 4.362549 4.933999 0.000000 1.843765 2.481348 2.233840 3.603157 1.534725 3.858395 3.436341 4.256117 4.012085 3.568034 3.838644 4.925120 0.978838 0.000000 2.820984 3.451809 3.091263 0.979498 4.474996 4.177464 3.917640 4.684149 2.802831 3.277929 3.394421 3.378968 4.389208 3.727177 0.000000 1.851981 2.494966 2.236732 1.551620 3.859213 4.132108 3.383981 4.164557 3.188854 3.421651 3.090171 3.922749 3.699022 2.923346 0.977711 0.000000 4.845271 5.796280 4.507638 3.433674 3.729778 0.977757 3.922689 4.690240 2.802965 3.272974 3.398539 3.387930 4.391712 4.476699 3.995289 4.180748 0.000000 4.561046 5.519268 4.420382 2.712692 3.608768 1.551999 4.229241 5.091010 1.828441 2.343735 3.709979 2.439195 4.082154 4.145985 3.435771 3.693313 0.979422 0.000000 4.449169 5.165635 4.954695 3.656614 3.149856 4.229943 5.854169 6.803858 2.720955 1.739805 5.840179 3.205747 2.726349 3.141355 4.414600 4.211739 4.433908 3.674580 0.000000 5.240418 5.980606 5.655311 4.427220 3.424646 4.357220 6.375608 7.314476 3.206005 2.262177 6.379385 3.581637 3.150368 3.771492 5.239403 5.068769 4.581459 3.902416 0.965134 0.000000 3.738946 4.453927 4.194127 3.623256 2.227760 3.844331 5.104214 6.030352 3.023808 2.161796 5.217853 3.724489 1.738787 2.235067 4.247712 3.854711 4.241104 3.621022 0.988961 1.552562 0.000000 3.877577 4.684744 3.373741 4.553203 1.845175 1.852917 2.754121 3.446275 4.393501 4.300054 3.045251 5.278628 2.808337 3.057281 4.840329 4.409445 2.821951 3.203099 4.467065 4.602906 3.730272 0.000000 3.373830 4.121499 2.686342 4.412144 2.236445 2.238625 1.795710 2.465415 4.639629 4.662887 2.209606 5.557135 3.074810 3.018596 4.502088 4.011684 3.092938 3.497158 4.965695 5.256799 4.188756 0.982807 0.000000 4.685970 5.421216 4.121992 5.510979 2.485058 2.493107 3.298095 3.794952 5.265516 5.144438 3.685799 6.116225 3.450267 3.806379 5.790806 5.348645 3.449157 3.963984 5.188968 5.197682 4.445949 0.965096 1.557204 0.000000 3.935041 4.667104 3.410216 3.012043 4.699968 3.049623 2.720479 3.244079 3.891876 4.574406 1.745322 4.516103 5.169470 4.699069 2.811792 3.051211 2.811680 3.013322 5.843789 6.382606 5.487675 3.931102 3.406231 4.660032 0.000000 3.400216 4.120895 3.094341 2.163152 4.558642 3.341233 2.967310 3.612059 3.373743 4.047995 2.111122 3.997153 4.852422 4.290449 1.845123 2.191510 3.092740 2.978137 5.333831 5.977711 5.033207 4.184863 3.700334 5.028223 0.981801 0.000000 4.184347 5.030183 3.701423 2.969514 4.287781 2.188636 2.969322 3.615977 3.367394 4.039942 2.113608 3.994237 4.848173 4.553267 3.086476 3.337411 1.843480 2.159759 5.333664 5.759558 5.024954 3.396170 3.091211 4.114587 0.982006 1.537882 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.3222,1.9401;.9308,1.8356,2.7079;1.4199,1.303,1.3283;-.5287,-1.5959,1.3653;-.6825,1.9681,-.7365;.2207,-.4748,-2.0662;2.5294,.9548,-.0393;3.456,1.2238,-.0557;-1.7625,-1.8177,.035;-2.3954,-1.0589,.0478;2.5208,-.0354,-.045;-2.3003,-2.6189,.0504;-1.2263,2.1968,.0443;-.6481,1.9603,.7979;.2121,-1.4639,1.9925;.3101,-.4938,2.0649;.1267,-1.4459,-2.0019;-.5874,-1.5875,-1.3467;-3.2993,.4268,.0993;-3.7964,.5428,-.7198;-2.572,1.0957,.0583;.5706,1.3402,-1.9366;1.3642,1.3145,-1.3575;.8208,1.8572,-2.7121;2.1276,-1.7359,-.0479;1.5365,-1.7319,.736;1.498,-1.7234,-.8014; 0.7871147 0.6476867 0.5883523 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= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329570410189 -688.329570410203 -0.000000000014 -688.329570410 2 6.859638272761e+02 -2.847714755279e+03 8.633020229720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7479 160.02 0.0244 0.000 44 46 0.68877 -688.044840258 2 Singlet-A 7.7586 159.80 0.0225 0.000 45 46 0.68826 3 Singlet-A 7.8291 158.36 0.0461 0.000 43 46 0.68370 43 49 0.10005 4 Singlet-A 7.9578 155.80 0.0330 0.000 42 46 0.67915 5 Singlet-A 7.9992 154.99 0.0152 0.000 41 46 0.65861 41 47 0.14497 42 46 -0.10649 6 Singlet-A 8.0452 154.11 0.0050 0.000 40 46 0.67449 40 47 -0.12864 7 Singlet-A 8.1479 152.17 0.0649 0.000 37 46 -0.11502 39 46 0.65947 39 47 0.12500 8 Singlet-A 8.2377 150.51 0.2310 0.000 37 46 -0.14007 38 46 0.65799 9 Singlet-A 8.2749 149.83 0.1457 0.000 37 46 0.64829 37 47 -0.14103 38 46 0.14087 39 46 0.11393 10 Singlet-A 8.7662 141.43 0.0024 0.000 44 47 -0.10336 45 47 0.67967 11 Singlet-A 8.7853 141.13 0.0013 0.000 44 47 0.65510 44 49 -0.11156 45 47 0.11340 12 Singlet-A 8.8419 140.22 0.0200 0.000 41 46 0.12173 41 47 -0.18026 43 47 0.61851 44 47 0.12678 13 Singlet-A 8.9570 138.42 0.0092 0.000 41 46 -0.12787 41 47 0.50502 42 47 0.34865 43 47 0.22979 14 Singlet-A 9.0029 137.72 0.0542 0.000 41 47 -0.32513 42 47 0.55425 44 48 0.13577 45 49 0.12577 15 Singlet-A 9.0364 137.21 0.0039 0.000 39 47 -0.33423 44 46 -0.10022 44 48 0.16794 44 49 -0.19927 45 48 0.48532 16 Singlet-A 9.0583 136.87 0.0149 0.000 38 48 -0.10232 39 46 -0.13118 39 47 0.27872 40 47 0.42621 43 48 0.23462 45 48 0.22306 45 49 -0.12550 17 Singlet-A 9.0714 136.68 0.0343 0.000 39 47 0.20831 40 47 -0.23149 41 48 -0.10321 43 48 -0.11645 44 48 0.38587 45 49 -0.37957 18 Singlet-A 9.0859 136.46 0.0258 0.000 39 47 -0.26926 40 46 0.10004 40 47 0.28019 44 48 0.35066 45 48 -0.34477 19 Singlet-A 9.1091 136.11 0.0209 0.000 36 46 0.12184 38 47 0.20986 39 47 0.15327 40 48 -0.14210 42 47 -0.14459 44 48 0.24971 45 49 0.47811 20 Singlet-A 9.1300 135.80 0.0007 0.000 37 46 -0.11471 37 47 -0.13316 40 47 -0.28859 41 48 0.10390 43 48 0.47817 44 49 0.29677 PT3548.500S Sat Oct 1 13:55:22 2022 -19.13129 -19.13103 -19.13089 -19.12754 -19.12220 -19.11472 -19.11293 -19.11128 -19.11098 -1.03053 -1.02152 -1.01910 -1.01497 -1.00915 -1.00340 -0.99739 -0.99505 -0.98698 -0.55223 -0.53978 -0.53877 -0.53118 -0.52800 -0.52535 -0.52239 -0.52028 -0.51764 -0.43897 -0.42852 -0.41695 -0.41368 -0.40203 -0.39323 -0.38704 -0.38621 -0.36782 -0.33328 -0.33028 -0.32755 -0.32586 -0.32196 -0.31868 -0.31543 -0.31199 -0.31066 0.00458 0.03785 0.05004 0.05341 0.07436 0.08393 0.09312 0.10291 0.10542 0.11604 0.12528 0.13377 0.13874 0.14000 0.14910 0.15433 0.15644 0.16816 0.17848 0.18318 0.18969 0.19153 0.19904 0.21276 0.21542 0.21835 0.22765 0.23168 0.23783 0.24559 0.24991 0.25310 0.25881 0.26172 0.26835 0.27050 0.27529 0.28038 0.28435 0.28773 0.29428 0.30025 0.30654 0.31388 0.33666 0.34911 0.36798 0.42860 0.45861 0.46072 0.46452 0.48519 0.49981 0.50259 0.51332 0.52845 0.53552 0.55398 0.55998 0.56905 0.57292 0.58606 0.59433 0.59646 0.60569 0.61439 0.63020 0.63629 0.66276 0.66627 0.66842 0.68999 0.93404 0.94351 0.95323 0.96530 0.97694 0.98785 0.99244 1.00465 1.01167 1.02679 1.02920 1.03337 1.04929 1.05048 1.06336 1.06929 1.08091 1.08500 1.09216 1.10126 1.10943 1.11400 1.12650 1.12916 1.13348 1.15405 1.17733 1.21484 1.22868 1.24957 1.25663 1.27428 1.27566 1.29087 1.30097 1.31100 1.32321 1.33667 1.36170 1.37032 1.37660 1.39203 1.39901 1.41504 1.42467 1.43272 1.44056 1.46998 1.47749 1.49929 1.50874 1.53640 1.57234 1.57367 1.58180 1.59344 1.59786 1.61101 1.62084 1.63899 1.64258 1.67391 1.69792 1.70985 1.72378 1.73823 1.77009 1.77683 1.79332 1.84918 1.85749 1.86291 2.02157 2.03569 2.03728 2.05024 2.05777 2.24095 2.24786 2.26230 2.28121 2.30480 2.30976 2.31586 2.33598 2.36777 2.37744 2.39013 2.44350 2.47825 2.55887 2.55982 2.57320 2.58254 2.59875 2.67800 2.68545 2.69471 2.70029 2.71816 2.73987 2.77127 2.77354 2.77641 2.79963 2.80327 2.83757 2.85082 3.05950 3.07144 3.08599 3.08868 3.09383 3.10626 3.11547 3.12609 3.13145 3.13338 3.14015 3.14587 3.15219 3.15284 3.16388 3.16783 3.19037 3.21143 3.28926 3.30074 3.31092 3.32544 3.34668 3.34818 3.34872 3.37346 3.40497 3.68103 3.68516 3.70448 3.70922 3.71721 3.73331 3.74145 3.74426 3.79688 3.89720 3.90680 3.91654 3.92294 3.93156 3.94741 3.95319 3.95552 3.97550 5.00512 5.02322 5.02755 5.03084 5.03354 5.03885 5.05773 5.06839 5.07955 5.35273 5.38851 5.39597 5.41984 5.46596 5.46913 5.47915 5.49777 5.53804 5.63507 5.65348 5.66811 5.67433 5.68314 5.68861 5.73455 5.74535 5.77209 49.87787 49.91678 49.91739 49.92356 49.92567 49.92965 49.93031 49.94227 49.97659 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 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 -0.732306 0.347354 0.395565 0.390090 0.364115 0.382825 -0.766847 0.356890 -0.768628 0.431210 0.413947 0.338278 -0.728937 0.363825 -0.772189 0.386757 -0.766555 0.387877 -0.755712 0.318792 0.421580 -0.731161 0.395444 0.347877 -0.787594 0.382895 0.384610 -0.00000 1.7365 5.6444 -1.8513 6.1888 -49.7893 -66.9886 -61.7901 25.4470 7.2905 -1.6163 9.7333 -7.4659 -2.2674 25.4470 7.2905 -1.6163 18.3574 -0.9764 -1.9199 -10.0633 19.1948 -28.6224 13.8742 67.0943 -1.1403 5.2435 -984.1934 -914.7435 -668.9834 183.1076 114.3341 175.6212 -5.1789 7.8584 -2.3173 -324.2128 -286.2583 -248.8770 -18.4499 3.7927 40.8858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3295704 RMSD=7.863e-09 PG=C01 [X(H18O9)] 0 2.2114213893 0.9303122813 -0.4552404646 0 3.0968003604 1.2849546333 -0.6025945762 0 2.2271492472 0.5155663966 0.4356535713 0 -0.7923696268 2.0325134151 -0.4495782322 0 0.8220743332 -1.74017559 -1.0005831719 0 -1.2972476036 -1.3315272386 0.9724776543 0 1.7692452051 -0.2924026555 1.9718927427 0 2.362651094 -0.3744310227 2.7284104269 0 -2.1400271915 0.9644470374 -1.0695903755 0 -1.8283930578 0.4795064795 -1.8722330438 0 1.0103969297 0.2717972727 2.2658098634 0 -2.9716732111 1.3879338405 -1.3151386736 0 1.1445984375 -1.2877865562 -1.8062311467 0 1.5810543289 -0.4856302849 -1.4538461413 0 -0.0680205177 2.5349841267 -0.0226604975 0 0.7464792507 2.0448446283 -0.2512927486 0 -2.043915822 -0.7292884864 1.1616953303 0 -2.1371400874 -0.1817505732 0.3549864302 0 -1.0616499707 -0.4173550813 -3.1507735237 0 -1.5870072606 -1.1958835548 -3.3729808983 0 -0.2618050365 -0.7678636554 -2.6866233205 0 0.2950958025 -2.2378649825 0.6962583779 0 0.8988029623 -1.678755967 1.2337007115 0 0.4159972223 -3.1423080246 1.0105456606 0 -0.4515163955 1.2112541516 2.4282260994 0 -0.3184826364 1.7910750164 1.6471733759 0 -1.0802087564 0.5332610934 2.0974599963 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2114,.9303,-.4552;3.0968,1.285,-.6026;2.2271,.5156,.4357;-.7924,2.0325,-.4496;.8221,-1.7402,-1.0006;-1.2972,-1.3315,.9725;1.7692,-.2924,1.9719;2.3627,-.3744,2.7284;-2.14,.9644,-1.0696;-1.8284,.4795,-1.8722;1.0104,.2718,2.2658;-2.9717,1.3879,-1.3151;1.1446,-1.2878,-1.8062;1.5811,-.4856,-1.4538;-.068,2.535,-.0227;.7465,2.0448,-.2513;-2.0439,-.7293,1.1617;-2.1371,-.1818,.355;-1.0616,-.4174,-3.1508;-1.587,-1.1959,-3.373;-.2618,-.7679,-2.6866;.2951,-2.2379,.6963;.8988,-1.6788,1.2337;.416,-3.1423,1.0105;-.4515,1.2113,2.4282;-.3185,1.7911,1.6472;-1.0802,.5333,2.0975; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF86 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 610.1351717134 27 27 27 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) -0.0258240129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965080 0.000000 0.982829 1.557630 0.000000 3.199631 3.963319 3.493173 0.000000 3.059279 3.805810 3.020825 4.140437 0.000000 4.411922 5.351120 4.015135 3.686993 2.924293 0.000000 2.753457 3.298249 1.795138 4.222633 3.439301 3.388508 0.000000 3.443960 3.793169 2.463167 5.084009 4.259581 4.170634 0.964976 0.000000 4.394735 5.267369 4.641065 1.827939 4.011707 3.186192 5.110059 6.040821 0.000000 4.304787 5.149588 4.666376 2.347152 3.565353 3.413845 5.321292 6.281718 0.988189 0.000000 3.046345 3.688809 2.211195 3.704514 3.840940 3.093312 0.990232 1.568503 4.640025 5.022477 0.000000 5.273833 6.111031 5.554643 2.431880 4.927122 3.928404 6.008695 6.921794 0.965023 1.562909 5.470451 0.000000 2.807713 3.446568 3.074093 4.076364 0.978645 3.699425 3.956664 4.783393 4.050180 3.459243 4.362549 4.933999 0.000000 1.843765 2.481348 2.233840 3.603157 1.534725 3.858395 3.436341 4.256117 4.012085 3.568034 3.838644 4.925120 0.978838 0.000000 2.820984 3.451809 3.091263 0.979498 4.474996 4.177464 3.917640 4.684149 2.802831 3.277929 3.394421 3.378968 4.389208 3.727177 0.000000 1.851981 2.494966 2.236732 1.551620 3.859213 4.132108 3.383981 4.164557 3.188854 3.421651 3.090171 3.922749 3.699022 2.923346 0.977711 0.000000 4.845271 5.796280 4.507638 3.433674 3.729778 0.977757 3.922689 4.690240 2.802965 3.272974 3.398539 3.387930 4.391712 4.476699 3.995289 4.180748 0.000000 4.561046 5.519268 4.420382 2.712692 3.608768 1.551999 4.229241 5.091010 1.828441 2.343735 3.709979 2.439195 4.082154 4.145985 3.435771 3.693313 0.979422 0.000000 4.449169 5.165635 4.954695 3.656614 3.149856 4.229943 5.854169 6.803858 2.720955 1.739805 5.840179 3.205747 2.726349 3.141355 4.414600 4.211739 4.433908 3.674580 0.000000 5.240418 5.980606 5.655311 4.427220 3.424646 4.357220 6.375608 7.314476 3.206005 2.262177 6.379385 3.581637 3.150368 3.771492 5.239403 5.068769 4.581459 3.902416 0.965134 0.000000 3.738946 4.453927 4.194127 3.623256 2.227760 3.844331 5.104214 6.030352 3.023808 2.161796 5.217853 3.724489 1.738787 2.235067 4.247712 3.854711 4.241104 3.621022 0.988961 1.552562 0.000000 3.877577 4.684744 3.373741 4.553203 1.845175 1.852917 2.754121 3.446275 4.393501 4.300054 3.045251 5.278628 2.808337 3.057281 4.840329 4.409445 2.821951 3.203099 4.467065 4.602906 3.730272 0.000000 3.373830 4.121499 2.686342 4.412144 2.236445 2.238625 1.795710 2.465415 4.639629 4.662887 2.209606 5.557135 3.074810 3.018596 4.502088 4.011684 3.092938 3.497158 4.965695 5.256799 4.188756 0.982807 0.000000 4.685970 5.421216 4.121992 5.510979 2.485058 2.493107 3.298095 3.794952 5.265516 5.144438 3.685799 6.116225 3.450267 3.806379 5.790806 5.348645 3.449157 3.963984 5.188968 5.197682 4.445949 0.965096 1.557204 0.000000 3.935041 4.667104 3.410216 3.012043 4.699968 3.049623 2.720479 3.244079 3.891876 4.574406 1.745322 4.516103 5.169470 4.699069 2.811792 3.051211 2.811680 3.013322 5.843789 6.382606 5.487675 3.931102 3.406231 4.660032 0.000000 3.400216 4.120895 3.094341 2.163152 4.558642 3.341233 2.967310 3.612059 3.373743 4.047995 2.111122 3.997153 4.852422 4.290449 1.845123 2.191510 3.092740 2.978137 5.333831 5.977711 5.033207 4.184863 3.700334 5.028223 0.981801 0.000000 4.184347 5.030183 3.701423 2.969514 4.287781 2.188636 2.969322 3.615977 3.367394 4.039942 2.113608 3.994237 4.848173 4.553267 3.086476 3.337411 1.843480 2.159759 5.333664 5.759558 5.024954 3.396170 3.091211 4.114587 0.982006 1.537882 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.3222,1.9401;.9308,1.8356,2.7079;1.4199,1.303,1.3283;-.5287,-1.5959,1.3653;-.6825,1.9681,-.7365;.2207,-.4748,-2.0662;2.5294,.9548,-.0393;3.456,1.2238,-.0557;-1.7625,-1.8177,.035;-2.3954,-1.0589,.0478;2.5208,-.0354,-.045;-2.3003,-2.6189,.0504;-1.2263,2.1968,.0443;-.6481,1.9603,.7979;.2121,-1.4639,1.9925;.3101,-.4938,2.0649;.1267,-1.4459,-2.0019;-.5874,-1.5875,-1.3467;-3.2993,.4268,.0993;-3.7964,.5428,-.7198;-2.572,1.0957,.0583;.5706,1.3402,-1.9366;1.3642,1.3145,-1.3575;.8208,1.8572,-2.7121;2.1276,-1.7359,-.0479;1.5365,-1.7319,.736;1.498,-1.7234,-.8014; 0.7871147 0.6476867 0.5883523 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= 513 RedAO= T EigKep= 1.64D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 560 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336658444126 -688.353631692240 -0.016973248114 -688.353705230164 -0.000073537924 -688.353718585706 -0.000013355543 -688.353725659910 -0.000007074204 -688.353725717628 -0.000000057718 -688.353725727456 -0.000000009828 -688.353725727853 -0.000000000396 -688.353725728 8 6.859025170311e+02 -2.847906352138e+03 8.635307747575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1088.100S Sat Oct 1 13:57:39 2022 -19.13093 -19.13078 -19.13065 -19.12721 -19.12202 -19.11470 -19.11257 -19.11122 -19.11093 -1.02961 -1.02062 -1.01822 -1.01399 -1.00814 -1.00227 -0.99629 -0.99407 -0.98579 -0.55121 -0.53878 -0.53772 -0.53010 -0.52690 -0.52432 -0.52147 -0.51924 -0.51634 -0.43906 -0.42861 -0.41712 -0.41366 -0.40213 -0.39348 -0.38729 -0.38627 -0.36807 -0.33347 -0.33058 -0.32779 -0.32603 -0.32213 -0.31877 -0.31572 -0.31223 -0.31088 0.00332 0.03609 0.04811 0.05207 0.07252 0.08239 0.09116 0.10171 0.10474 0.11502 0.12446 0.13175 0.13719 0.13838 0.14749 0.15279 0.15468 0.16632 0.17675 0.18169 0.18673 0.18923 0.19644 0.20806 0.21263 0.21520 0.22382 0.22744 0.23349 0.24104 0.24433 0.25119 0.25633 0.25860 0.26652 0.26850 0.26990 0.27787 0.28253 0.28505 0.28802 0.29812 0.30221 0.30699 0.32412 0.33526 0.35865 0.40400 0.44053 0.44601 0.44979 0.46355 0.47402 0.48034 0.48374 0.49260 0.49373 0.50664 0.51354 0.51759 0.52370 0.53203 0.54155 0.55011 0.55750 0.56041 0.56937 0.56973 0.57846 0.58920 0.60144 0.62044 0.62817 0.63525 0.64534 0.65527 0.67559 0.67579 0.68548 0.69078 0.69838 0.71755 0.72121 0.73574 0.75310 0.77922 0.78375 0.81015 0.82497 0.83282 0.83694 0.83957 0.85181 0.85638 0.86185 0.87151 0.88530 0.88816 0.89197 0.89711 0.89951 0.90487 0.91077 0.91689 0.92431 0.93672 0.94236 0.94786 0.95145 0.96203 0.96378 0.98677 0.99143 0.99573 0.99917 1.01412 1.01973 1.02597 1.03469 1.04132 1.04541 1.05308 1.05960 1.07211 1.07602 1.07848 1.09313 1.09589 1.11167 1.11854 1.12080 1.12364 1.13122 1.15825 1.16026 1.17086 1.18158 1.18840 1.20205 1.20778 1.21440 1.23021 1.24108 1.25420 1.26769 1.27487 1.29046 1.29705 1.30606 1.31604 1.32953 1.34024 1.35469 1.36188 1.37723 1.39200 1.39678 1.41409 1.42647 1.43437 1.45383 1.47435 1.47706 1.49439 1.50237 1.51272 1.51991 1.54259 1.55187 1.55707 1.56507 1.57100 1.58916 1.59364 1.59759 1.61453 1.63444 1.67725 1.68921 1.71550 1.72868 1.74393 1.75619 1.77799 1.78743 1.82823 1.84154 1.87442 1.89941 1.94899 2.00357 2.04166 2.07358 2.10155 2.13978 2.15439 2.15738 2.17977 2.19727 2.20668 2.22498 2.26405 2.27314 2.28387 2.30773 2.34074 2.36362 2.69080 2.72175 2.73483 2.74454 2.74498 2.75905 2.77046 2.78315 2.79198 2.81060 2.81880 2.86078 2.89794 2.91229 2.92969 2.95349 2.98271 3.02251 3.07095 3.09128 3.10735 3.16222 3.16986 3.19258 3.20030 3.20394 3.21862 3.22478 3.24226 3.25399 3.26620 3.27543 3.29616 3.30648 3.31460 3.32793 3.34444 3.37281 3.40757 3.40850 3.42061 3.42178 3.43098 3.44414 3.45206 3.46530 3.46685 3.46816 3.47748 3.48675 3.50114 3.51182 3.51656 3.52304 3.52447 3.53684 3.55425 3.56638 3.58427 3.59437 3.60359 3.63148 3.63470 3.78664 3.81358 3.82479 3.85494 3.88870 3.89439 3.96056 3.96605 4.00187 4.01705 4.03949 4.04302 4.06034 4.09132 4.10971 4.11246 4.12436 4.14388 4.16383 4.18137 4.18448 4.19292 4.20250 4.21971 4.22965 4.24317 4.25184 4.33756 4.34271 4.36160 4.36445 4.38040 4.39235 4.40600 4.42296 4.44740 4.63514 4.64077 4.64398 4.65138 4.66731 4.74155 4.75617 4.76499 4.78582 4.82647 4.84442 4.85323 4.86311 4.86668 4.87677 4.89137 4.90724 4.91094 5.02920 5.04335 5.05107 5.05283 5.07033 5.13307 5.14556 5.16065 5.19668 5.20197 5.20509 5.22128 5.23013 5.23673 5.24480 5.26459 5.27157 5.27252 5.27981 5.28621 5.28869 5.29809 5.30088 5.30492 5.33101 5.35640 5.36429 5.37489 5.38619 5.38788 5.39320 5.40820 5.41652 5.41953 5.42900 5.43425 5.45213 5.45840 5.46225 5.47121 5.48739 5.53967 5.55876 5.56795 5.57432 5.58019 5.58530 5.58654 5.58994 5.59154 5.60421 5.61823 5.62315 5.62737 5.63311 5.66361 5.67408 5.68789 5.72077 5.73344 5.74764 5.76107 5.78657 5.79645 5.81549 5.82277 5.85668 5.89524 5.90412 5.92689 5.93430 5.94957 6.92965 6.94435 6.96253 6.97516 6.97602 6.98990 7.00243 7.01284 7.01696 7.02667 7.03400 7.04789 7.07388 7.08066 7.10525 7.12625 7.13847 7.18792 14.36759 14.36921 14.37194 14.38017 14.38176 14.38537 14.38930 14.39268 14.39372 14.40206 14.40561 14.40745 14.41113 14.41533 14.44264 14.44511 14.45110 14.45644 14.45925 14.46487 14.47156 14.48465 14.48534 14.49586 14.49882 14.50306 14.50736 14.66237 14.67091 14.67225 14.67840 14.68002 14.69842 14.70532 14.71503 14.73154 15.05341 15.05638 15.05693 15.06009 15.06750 15.08094 15.08347 15.08755 15.08946 50.01502 50.01770 50.02201 50.02967 50.05230 50.07517 50.07764 50.08770 50.10933 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 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 -0.732886 0.307443 0.433405 0.439267 0.413411 0.416427 -0.766621 0.313786 -0.758531 0.481610 0.471346 0.298337 -0.838503 0.412426 -0.861186 0.420919 -0.856412 0.436354 -0.830242 0.297592 0.515012 -0.730585 0.432502 0.308326 -0.847907 0.410475 0.414236 -0.00000 1.7081 5.4585 -1.7569 5.9833 -49.3328 -66.0188 -60.9615 24.5889 6.9584 -1.5567 9.4382 -7.2477 -2.1905 24.5889 6.9584 -1.5567 18.0274 -1.7499 -1.8519 -9.7104 18.3121 -27.4494 13.7389 65.1320 -1.0739 5.0848 -975.1908 -906.2106 -660.0194 178.0368 109.7973 169.9504 -5.0000 7.6908 -2.1485 -320.4140 -285.9834 -244.2414 -17.9457 3.5878 38.7859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3537257 RMSD=6.977e-09 Dipole=1.5817309,-1.7348245,0.1728691 Quadrupole=10.9996718,-2.8888506,-8.1108212,0.4182898,16.3276881,-6.2001865 PG=C01 [X(H18O9)] 0 2.2114213893 0.9303122813 -0.4552404646 0 3.0968003604 1.2849546333 -0.6025945762 0 2.2271492472 0.5155663966 0.4356535713 0 -0.7923696268 2.0325134151 -0.4495782322 0 0.8220743332 -1.74017559 -1.0005831719 0 -1.2972476036 -1.3315272386 0.9724776543 0 1.7692452051 -0.2924026555 1.9718927427 0 2.362651094 -0.3744310227 2.7284104269 0 -2.1400271915 0.9644470374 -1.0695903755 0 -1.8283930578 0.4795064795 -1.8722330438 0 1.0103969297 0.2717972727 2.2658098634 0 -2.9716732111 1.3879338405 -1.3151386736 0 1.1445984375 -1.2877865562 -1.8062311467 0 1.5810543289 -0.4856302849 -1.4538461413 0 -0.0680205177 2.5349841267 -0.0226604975 0 0.7464792507 2.0448446283 -0.2512927486 0 -2.043915822 -0.7292884864 1.1616953303 0 -2.1371400874 -0.1817505732 0.3549864302 0 -1.0616499707 -0.4173550813 -3.1507735237 0 -1.5870072606 -1.1958835548 -3.3729808983 0 -0.2618050365 -0.7678636554 -2.6866233205 0 0.2950958025 -2.2378649825 0.6962583779 0 0.8988029623 -1.678755967 1.2337007115 0 0.4159972223 -3.1423080246 1.0105456606 0 -0.4515163955 1.2112541516 2.4282260994 0 -0.3184826364 1.7910750164 1.6471733759 0 -1.0802087564 0.5332610934 2.0974599963