Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF104 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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1764;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9086;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211470/Gau-30542.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211470/" 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 CONF104 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 1 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 25 10 12 22 14 24 16 19 18 20 21 26 23 24 26 27 0.9825 0.9752 1.6906 1.7584 1.8485 1.7888 0.9804 0.9907 1.703 1.7277 0.9852 0.9818 0.9619 1.774 0.9619 0.9847 1.725 0.9625 1.7504 0.973 1.8992 0.9624 0.991 0.962 1.7737 0.9623 0.9816 0.9807 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 26 21 26 26 23 24 24 26 27 27 104.8362 98.4058 96.91 94.6582 111.5073 104.9512 104.4551 105.8907 104.6658 100.1352 119.3618 108.7137 105.9104 106.1792 114.6508 98.1309 103.5869 97.4092 160.612 105.8164 100.7948 104.4213 99.9487 131.9419 92.0883 106.3795 100.6697 120.6447 108.5702 106.2507 104.4443 100.1158 99.3864 104.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 7 13 9 7 9 1 13 19 1 1 7 13 9 7 9 1 13 19 2 3 4 5 6 8 12 20 24 26 2 3 4 5 6 8 12 20 24 26 17 13 15 15 17 25 22 19 22 25 17 13 15 15 17 25 22 19 22 25 7 6 2 18 3 5 1 5 6 4 7 6 2 18 3 5 1 5 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5358 168.7702 172.3046 179.4885 171.8164 179.3237 172.4918 177.7737 172.8823 174.7798 193.6444 179.442 179.3021 179.5964 181.0221 181.0137 186.2943 181.7188 184.5149 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 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 8 8 11 11 4 4 11 11 10 10 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 5 14 24 5 14 24 6 18 6 18 16 21 26 16 21 26 5 16 5 16 26 27 26 27 2 18 2 18 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 8 27 8 27 8 27 -116.3114 130.0469 -7.0666 -18.0217 -131.6634 91.2231 -7.4098 100.6458 -106.0439 2.0117 124.6834 -94.6451 31.9081 19.1682 159.8398 -73.6071 -75.2337 22.8201 177.8295 -84.1167 -16.5649 88.9117 96.1642 -158.3592 -76.217 177.8976 33.8774 -72.008 76.9408 -34.913 -173.3364 74.8097 114.7507 10.3435 -120.2808 135.312 3.4536 -100.9536 17.6887 -96.2002 124.1857 10.2968 -118.9032 127.2079 -62.9418 37.3208 -57.6177 179.5268 43.5974 11.5702 -89.3016 111.5824 10.7107 -131.2973 127.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 607.1695774142 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= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 63 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00161 0.00224 0.00349 0.00417 0.00460 0.00481 0.00654 0.00751 0.00799 0.00952 0.01060 0.01290 0.01331 0.01594 0.01782 0.01918 0.02366 0.02699 0.02902 0.03219 0.03290 0.03581 0.03736 0.03967 0.04221 0.04426 0.04532 0.04796 0.05027 0.05107 0.05339 0.05541 0.05816 0.05919 0.06047 0.06202 0.06503 0.06568 0.06793 0.06963 0.07055 0.07148 0.07615 0.08053 0.08459 0.08536 0.08726 0.09335 0.09585 0.10222 0.10584 0.12228 0.13118 0.13492 0.15493 0.43812 0.45072 0.47278 0.48849 0.49045 0.49677 0.50196 0.50804 0.51564 0.52614 0.53136 0.54495 0.54893 0.55052 0.55221 0.56851 0.57575 0.61572 1.21189 -1.76825959e-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 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 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 1.85559 1.84959 3.28367 3.40377 3.47538 3.50958 1.84770 1.86785 3.33013 3.33987 1.85901 1.86725 1.82307 3.33314 1.82424 1.87103 3.29017 1.82369 3.47875 1.85032 3.47664 1.82373 1.87094 1.82321 3.45179 1.84847 1.85045 1.85117 1.84960 1.83665 1.85725 1.72200 1.68227 2.22379 1.85987 2.01828 1.93603 1.85050 1.71974 2.12293 1.87487 1.85336 1.67781 2.11083 1.76205 1.81205 1.70926 2.90797 1.74640 1.91338 1.83441 1.73575 2.17731 1.58474 1.85733 1.90738 2.15142 1.72591 1.83890 1.81172 1.77427 1.71967 1.82767 3.08833 3.11647 2.88851 2.95957 3.03501 2.93322 3.08224 2.99076 3.10618 3.01952 3.13083 3.35358 3.10003 3.06465 3.14484 3.07552 3.01911 3.18867 3.34142 3.19524 -2.18378 2.11670 -0.47577 -0.30709 -2.28979 1.40092 0.91977 2.83451 -0.88189 1.03285 2.13345 -1.87718 0.52497 0.25336 2.52591 -1.35512 -1.69468 0.02829 2.57986 -1.98036 0.01903 1.86833 2.33593 -2.09796 -3.00159 1.31226 -0.89151 -2.86085 2.26340 0.41108 -1.76253 2.66834 1.98572 0.15512 -2.07602 2.37656 0.10714 -1.72346 -0.01122 -1.77246 1.72816 -0.03308 -2.60823 1.91372 -1.19043 0.61443 -0.83038 -2.88390 1.08432 -0.01520 -1.77107 1.72033 -0.03553 -2.33759 2.18973 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00002 -0.00052 -0.00006 0.00051 0.00041 0.00000 -0.00004 0.00005 0.00029 0.00006 0.00003 0.00002 0.00045 -0.00000 -0.00001 0.00012 -0.00001 -0.00001 -0.00003 0.00020 0.00003 0.00009 -0.00001 0.00038 -0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00034 0.00011 -0.00024 0.00042 -0.00022 0.00004 -0.00036 0.00008 -0.00036 0.00068 -0.00049 0.00003 -0.00029 0.00012 -0.00005 -0.00001 -0.00001 0.00025 -0.00047 0.00061 -0.00011 -0.00042 -0.00082 -0.00006 0.00016 0.00022 0.00073 0.00050 0.00036 0.00010 -0.00013 0.00005 -0.00013 0.00020 0.00024 -0.00021 0.00047 0.00054 0.00048 -0.00012 0.00044 0.00004 -0.00009 0.00016 0.00012 -0.00006 0.00034 0.00010 -0.00001 0.00001 -0.00037 -0.00041 0.00035 0.00037 0.00042 -0.00012 0.00004 0.00009 -0.00045 0.00015 0.00005 0.00009 -0.00002 0.00029 -0.00087 0.00037 0.00025 -0.00091 0.00032 0.00002 -0.00003 0.00043 0.00038 -0.00010 -0.00021 0.00017 0.00006 -0.00001 -0.00053 -0.00015 -0.00067 0.00058 0.00025 0.00043 0.00010 0.00028 0.00026 0.00080 0.00077 0.00079 0.00077 -0.00007 -0.00077 -0.00055 -0.00124 -0.00063 -0.00133 -0.00086 -0.00092 0.00083 0.00143 0.00101 -0.00014 -0.00009 -0.00061 -0.00055 0.00054 0.00060 -0.00003 -0.00002 0.00008 0.00001 -0.00022 0.00020 -0.00002 0.00005 -0.00017 -0.00008 -0.00002 0.00003 -0.00001 -0.00053 0.00000 0.00003 -0.00027 0.00001 0.00010 0.00005 -0.00029 -0.00000 -0.00004 0.00000 0.00008 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00012 0.00024 0.00011 0.00007 0.00008 0.00010 0.00019 -0.00003 -0.00006 0.00007 0.00004 -0.00005 -0.00008 -0.00001 -0.00003 -0.00002 0.00001 0.00006 0.00036 -0.00006 0.00005 0.00015 -0.00020 -0.00008 -0.00001 0.00002 0.00013 -0.00003 -0.00006 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00023 0.00002 0.00004 -0.00063 -0.00003 0.00006 -0.00036 0.00004 0.00020 -0.00024 0.00010 -0.00011 -0.00003 0.00011 0.00015 -0.00004 0.00011 0.00006 -0.00004 -0.00006 -0.00001 -0.00017 0.00012 0.00017 0.00001 0.00013 0.00030 -0.00019 -0.00002 -0.00014 -0.00032 -0.00002 -0.00025 -0.00043 -0.00014 0.00003 0.00004 -0.00020 -0.00020 -0.00000 -0.00000 0.00013 0.00013 -0.00006 -0.00004 0.00016 0.00018 -0.00002 0.00002 0.00024 0.00028 0.00001 0.00004 0.00006 0.00008 -0.00002 0.00000 0.00013 0.00018 0.00004 0.00009 -0.00010 -0.00004 0.00006 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00013 0.00012 0.00022 0.00022 0.00002 -0.00000 -0.00045 -0.00005 0.00029 0.00061 -0.00002 0.00001 -0.00012 0.00021 0.00004 0.00006 0.00001 -0.00008 0.00000 0.00002 -0.00015 0.00000 0.00009 0.00003 -0.00010 0.00003 0.00005 -0.00001 0.00046 -0.00004 -0.00001 -0.00001 0.00001 0.00006 -0.00023 0.00035 -0.00013 0.00048 -0.00014 0.00014 -0.00017 0.00005 -0.00042 0.00075 -0.00045 -0.00001 -0.00037 0.00012 -0.00008 -0.00003 -0.00000 0.00032 -0.00011 0.00055 -0.00006 -0.00027 -0.00101 -0.00014 0.00015 0.00024 0.00086 0.00047 0.00030 0.00009 -0.00019 0.00003 -0.00012 0.00022 0.00000 -0.00019 0.00051 -0.00008 0.00046 -0.00006 0.00008 0.00007 0.00011 -0.00007 0.00022 -0.00017 0.00031 0.00021 0.00014 -0.00004 -0.00025 -0.00035 0.00031 0.00031 0.00041 -0.00028 0.00016 0.00025 -0.00044 0.00028 0.00035 -0.00011 -0.00004 0.00016 -0.00118 0.00034 -0.00000 -0.00134 0.00018 0.00005 0.00001 0.00023 0.00019 -0.00010 -0.00021 0.00031 0.00019 -0.00007 -0.00057 0.00001 -0.00049 0.00056 0.00027 0.00067 0.00038 0.00030 0.00030 0.00085 0.00085 0.00077 0.00077 0.00006 -0.00058 -0.00051 -0.00115 -0.00073 -0.00137 -0.00080 -0.00089 0.00079 0.00139 0.00100 -0.00017 -0.00012 -0.00048 -0.00043 0.00076 0.00081 1.85560 1.84959 3.28322 3.40372 3.47567 3.51019 1.84769 1.86787 3.33001 3.34008 1.85905 1.86731 1.82308 3.33307 1.82424 1.87105 3.29002 1.82369 3.47884 1.85034 3.47655 1.82376 1.87099 1.82320 3.45225 1.84844 1.85045 1.85116 1.84961 1.83671 1.85703 1.72235 1.68214 2.22427 1.85973 2.01842 1.93586 1.85055 1.71931 2.12368 1.87442 1.85335 1.67744 2.11095 1.76197 1.81202 1.70926 2.90828 1.74628 1.91393 1.83435 1.73548 2.17629 1.58460 1.85748 1.90762 2.15228 1.72638 1.83921 1.81181 1.77409 1.71970 1.82755 3.08855 3.11648 2.88831 2.96009 3.03493 2.93368 3.08219 2.99084 3.10625 3.01963 3.13075 3.35379 3.09986 3.06496 3.14506 3.07566 3.01907 3.18842 3.34107 3.19555 -2.18347 2.11711 -0.47606 -0.30693 -2.28953 1.40048 0.92005 2.83486 -0.88199 1.03281 2.13361 -1.87836 0.52532 0.25335 2.52457 -1.35494 -1.69463 0.02830 2.58008 -1.98018 0.01893 1.86811 2.33624 -2.09776 -3.00166 1.31170 -0.89150 -2.86133 2.26396 0.41135 -1.76186 2.66872 1.98602 0.15541 -2.07517 2.37741 0.10792 -1.72269 -0.01116 -1.77304 1.72765 -0.03423 -2.60895 1.91235 -1.19123 0.61354 -0.82958 -2.88252 1.08532 -0.01537 -1.77119 1.71986 -0.03596 -2.33682 2.19055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001566 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.347816e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 25 10 12 22 14 24 16 19 18 20 21 26 23 24 26 27 0.9819 0.9788 1.7376 1.8012 1.8391 1.8572 0.9778 0.9884 1.7622 1.7674 0.9837 0.9881 0.9647 1.7638 0.9653 0.9901 1.7411 0.9651 1.8409 0.9791 1.8398 0.9651 0.9901 0.9648 1.8266 0.9782 0.9792 0.9796 0.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 26 21 26 26 23 24 24 26 27 27 105.2323 106.4128 98.6633 96.3867 127.4136 106.563 115.6388 110.9265 106.0257 98.5337 121.6349 107.4219 106.1898 96.1315 120.9416 100.9581 103.8227 97.9334 166.6143 100.0612 109.6284 105.1037 99.4512 124.7504 90.7991 106.4171 109.2847 123.2672 98.8872 105.3615 103.804 101.6583 98.53 104.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 7 13 9 7 9 1 13 19 1 1 7 13 9 7 9 1 13 2 3 4 5 6 8 12 20 24 26 2 3 4 5 6 8 12 20 24 17 13 15 15 17 25 22 19 22 25 17 13 15 15 17 25 22 19 22 7 6 2 18 3 5 1 5 6 4 7 6 2 18 3 5 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5608 165.4993 169.5712 173.8934 168.0611 176.5996 171.3581 177.9707 173.0056 179.3831 192.1457 177.6187 175.5917 180.1863 176.2145 172.9822 182.6973 191.4494 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 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 8 8 11 11 4 4 11 11 10 10 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 5 14 24 5 14 24 6 18 6 18 16 21 26 16 21 26 5 16 5 16 26 27 26 27 2 18 2 18 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 8 27 8 27 8 -125.1216 121.2782 -27.2599 -17.5949 -131.1951 80.2669 52.6991 162.4056 -50.5284 59.1781 122.2376 -107.5546 30.0788 14.5162 144.724 -77.6425 -97.0979 1.6208 147.8149 -113.4664 1.0905 107.0473 133.839 -120.2042 -171.9782 75.1871 -51.0799 -163.9145 129.6832 23.5531 -100.9852 152.8847 113.7736 8.8877 -118.9473 136.1668 6.1389 -98.7471 -0.6428 -101.5543 99.0161 -1.8954 -149.4404 109.6481 -68.2068 35.2044 -47.5771 -165.2354 62.1269 -0.871 -101.4748 98.5679 -2.0359 -133.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263174770 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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1765;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9087;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; 0.000000 0.982545 0.000000 0.975233 1.551511 0.000000 4.424154 4.756507 3.869958 0.000000 3.076666 3.559179 2.245639 2.081714 0.000000 3.167182 2.237610 3.299693 5.567088 4.676029 0.000000 5.347476 5.365473 4.835442 1.788811 3.327090 5.459730 0.000000 4.800617 4.699566 4.420965 2.109258 3.359681 4.691436 0.981772 0.000000 4.368328 3.605093 4.138936 5.798384 4.924783 1.727658 5.365709 4.768759 0.000000 4.544953 3.831431 4.283099 6.364288 5.219731 2.177118 6.084106 5.555593 0.961946 0.000000 6.107428 6.132773 5.664384 2.320907 4.151096 6.225438 0.961856 1.541528 6.178268 6.943161 0.000000 4.207920 3.606429 3.787952 5.007623 4.169826 2.210447 4.570837 4.086019 0.984712 1.540987 5.425646 0.000000 2.806754 3.193134 1.848494 2.972584 0.990686 4.175116 3.922838 3.858665 4.311579 4.465055 4.825155 3.591533 0.000000 3.429034 3.913817 2.467390 3.544129 1.559043 4.943181 4.594583 4.670555 4.954287 4.961480 5.477077 4.227681 0.962483 0.000000 3.979238 4.494840 3.437629 0.980388 1.702967 5.679344 2.757020 2.943787 6.084199 6.557835 3.271355 5.337558 2.687963 3.159777 0.000000 3.448653 3.957205 3.125553 1.534914 2.067381 5.293406 3.060662 2.949221 5.956100 6.471914 3.523161 5.327756 2.939157 3.563304 0.972951 0.000000 2.737648 1.758402 3.153594 5.669018 4.808073 0.985188 5.750222 4.927265 2.712807 3.093948 6.463618 3.127878 4.402258 5.192394 5.671601 5.138698 0.000000 3.036721 2.156896 3.475799 5.361958 4.857962 1.539214 5.318216 4.419727 3.100522 3.698222 5.932858 3.409384 4.634286 5.511985 5.448988 4.843204 0.962442 0.000000 2.672569 2.960189 2.908195 3.118927 3.234291 4.390983 4.014740 3.426964 5.521458 6.091092 4.439940 5.181392 3.721228 4.524846 2.835448 1.899216 3.943190 3.503179 0.000000 1.690626 2.075877 2.050858 3.500474 2.983164 3.822924 4.459172 3.868456 5.038052 5.490047 5.038333 4.758898 3.238240 4.016280 3.106231 2.288961 3.334710 3.112043 0.990964 0.000000 3.165340 3.445207 3.606914 3.939176 4.134444 4.940455 4.813391 4.202924 6.231256 6.800023 5.121363 5.987224 4.614125 5.378080 3.612513 2.641021 4.341480 3.840752 0.962048 1.563725 0.000000 4.449687 4.191279 3.738693 3.846629 3.149722 3.586028 3.443659 3.302991 2.709530 3.087103 4.358383 1.724959 2.731244 3.265214 4.263249 4.538065 4.319181 4.452896 5.011398 4.737539 5.938614 0.000000 4.739736 4.485091 4.092878 3.367537 3.232779 3.884403 2.614142 2.488377 3.156301 3.739515 3.483397 2.226851 3.101818 3.740747 3.970651 4.243448 4.547049 4.474441 4.768108 4.685078 5.686059 0.962332 0.000000 3.734169 3.656374 2.925227 3.317440 2.238673 3.599797 3.390186 3.279090 3.124708 3.408264 4.350311 2.210598 1.750378 2.322829 3.547905 3.834121 4.173060 4.353683 4.423355 4.077374 5.366203 0.981619 1.536529 0.000000 3.982824 3.625270 3.932233 3.275211 3.857307 3.445527 2.749206 1.773977 4.003705 4.858922 3.192808 3.647447 4.124872 5.073593 3.761146 3.327496 3.492569 2.808565 2.747651 3.072403 3.376674 3.649531 3.088061 3.624591 0.000000 3.354088 3.161247 3.408873 3.016191 3.489141 3.587449 3.043218 2.172549 4.443649 5.204038 3.488670 4.099599 3.847412 4.790045 3.274245 2.645467 3.410804 2.754427 1.773689 2.186055 2.410609 4.049523 3.610256 3.784829 0.980729 0.000000 3.591995 3.109372 3.463256 3.512579 3.608426 2.620920 3.039026 2.152276 3.058130 3.900221 3.683728 2.703071 3.649979 4.594466 3.940800 3.602537 2.853331 2.353551 3.083039 3.105249 3.805960 2.911446 2.519392 2.945446 0.963278 1.532106 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:.722,2.1392,1.0826;1.4377,1.8191,.4904;.4079,1.3419,1.5482;-2.6853,-.5308,.1692;-1.3323,-.0711,1.683;2.7702,.3349,-.5239;-2.2348,-1.7896,-1.0192;-1.5482,-1.2424,-1.4585;3.046,-1.3362,-.1834;3.614,-1.3326,.5929;-2.9199,-1.9086,-1.6837;2.1859,-1.6913,.1387;-.4397,-.2089,2.0901;-.5975,-.3575,3.0278;-2.7535,.2232,.7921;-2.423,.9778,.2744;2.6114,1.2898,-.7072;2.0709,1.2943,-1.5036;-1.2496,2.091,-.721;-.5256,2.2147,-.0558;-1.3782,2.9453,-1.1441;.6848,-2.2968,.7351;.0902,-2.4295,-.0098;.2771,-1.5648,1.2465;-.2934,-.1268,-2.0314;-.6179,.7124,-1.6412;.4283,-.3905,-1.4505; 0.8232569 0.6296489 0.5364397 -19.12796 -19.12557 -19.12437 -19.12323 -19.12320 -19.12212 -19.12059 -19.11610 -19.11250 -1.03039 -1.02288 -1.01975 -1.01710 -1.01114 -1.00660 -1.00257 -0.99754 -0.99115 -0.54263 -0.53817 -0.53533 -0.53406 -0.53095 -0.52916 -0.52796 -0.52324 -0.52157 -0.43933 -0.42898 -0.42144 -0.40640 -0.40538 -0.39751 -0.39294 -0.38251 -0.37318 -0.33060 -0.32807 -0.32447 -0.32264 -0.32194 -0.32144 -0.31931 -0.31881 -0.31483 -0.00011 0.04097 0.04460 0.04956 0.07779 0.08242 0.09232 0.09910 0.10342 0.11817 0.12717 0.13425 0.14009 0.14142 0.14675 0.14936 0.15699 0.17036 0.17700 0.18345 0.18642 0.19386 0.19429 0.20110 0.20634 0.21199 0.22017 0.22487 0.23326 0.23533 0.24950 0.25677 0.25842 0.26002 0.27535 0.27869 0.28012 0.28835 0.28894 0.29216 0.29510 0.30390 0.30910 0.31865 0.32779 0.35159 0.37791 0.39577 0.40722 0.45799 0.46416 0.48046 0.48825 0.48995 0.50338 0.51869 0.52559 0.53316 0.54980 0.56346 0.56809 0.57925 0.58547 0.61046 0.62368 0.62948 0.63649 0.63916 0.65631 0.67478 0.68003 0.68958 0.89008 0.94108 0.95065 0.95680 0.96669 0.97918 0.98609 0.99497 1.01286 1.01682 1.02257 1.02717 1.03314 1.05229 1.06152 1.07305 1.07973 1.08045 1.09026 1.09232 1.10267 1.11365 1.12235 1.12907 1.13947 1.15178 1.16884 1.21557 1.23902 1.25765 1.26557 1.26957 1.27698 1.29621 1.30727 1.31066 1.32152 1.32494 1.34071 1.37719 1.38099 1.38487 1.40094 1.42004 1.42304 1.44079 1.47271 1.47735 1.49052 1.50157 1.51189 1.52547 1.53932 1.57433 1.58279 1.59432 1.60324 1.61264 1.64114 1.65831 1.67846 1.70085 1.70959 1.72747 1.72965 1.75280 1.76150 1.77656 1.79356 1.81355 1.83936 1.86245 2.03020 2.03291 2.04493 2.05626 2.05683 2.08485 2.12994 2.20822 2.28937 2.30055 2.31124 2.33636 2.35126 2.37611 2.41739 2.42929 2.48017 2.50396 2.56048 2.59601 2.60760 2.61972 2.64336 2.66981 2.69581 2.70880 2.72389 2.73552 2.74904 2.75909 2.77730 2.80406 2.82958 2.84040 2.86344 2.86998 3.06224 3.07438 3.07651 3.08649 3.10086 3.10443 3.11250 3.11513 3.12641 3.12977 3.14080 3.14659 3.16250 3.16760 3.17565 3.18072 3.18807 3.20180 3.30500 3.30793 3.31581 3.32711 3.33714 3.34335 3.35310 3.36843 3.38949 3.68232 3.68893 3.70304 3.71927 3.72010 3.73555 3.75473 3.76275 3.76625 3.89567 3.90945 3.91538 3.92575 3.93417 3.94125 3.94969 3.95931 3.97196 4.99696 5.00412 5.01265 5.02187 5.03251 5.04080 5.04843 5.06745 5.07922 5.37607 5.39877 5.41008 5.41957 5.42748 5.45318 5.46320 5.49455 5.50231 5.66638 5.66960 5.67002 5.67829 5.68821 5.69288 5.69873 5.72271 5.74878 49.88640 49.89413 49.91101 49.91928 49.92505 49.93246 49.94865 49.95112 49.98379 1-A. -2.1188 0.1442 -0.7592 2.2554 -72.0805 -70.4185 -56.1740 -4.1891 11.2303 -6.9383 -5.8562 -4.1942 10.0504 -4.1891 11.2303 -6.9383 -2.5553 31.3294 38.2166 -38.3459 -23.9750 -6.7604 -13.3339 -6.4344 -36.9553 -11.2281 -1446.3088 -964.2774 -517.3987 -11.6568 222.8729 -56.0341 -51.5288 -0.6607 -31.3488 -408.6895 -290.4361 -249.9513 -10.2516 29.0698 14.9349 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0067;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; 0.000000 0.981935 0.000000 0.978763 1.557944 0.000000 4.402664 4.831729 3.860404 0.000000 3.053184 3.601570 2.213309 2.171760 0.000000 3.092509 2.197991 3.291404 5.380520 4.660716 0.000000 5.319477 5.427728 4.829659 1.857189 3.467528 5.200477 0.000000 4.961125 4.985300 4.638454 2.198583 3.699839 4.642213 0.988104 0.000000 4.081863 3.444599 3.986205 4.643003 4.507442 1.767384 3.920174 3.385799 0.000000 4.997653 4.297538 4.901852 5.407224 5.366524 2.352024 4.431031 3.928765 0.965347 0.000000 6.266977 6.364084 5.791810 2.560657 4.352670 6.015357 0.964726 1.565417 4.604712 4.982311 0.000000 4.044912 3.558525 3.713529 4.086201 3.860192 2.313867 3.375379 3.070625 0.990106 1.562029 4.105325 0.000000 2.804923 3.225352 1.839094 3.047962 0.988424 4.256150 4.038744 4.232657 4.295939 5.120604 4.950693 3.621385 0.000000 3.447075 3.937094 2.485036 3.641801 1.562125 5.077736 4.737678 5.053935 5.176248 5.958321 5.595007 4.454003 0.965054 0.000000 3.939703 4.539099 3.412058 0.977761 1.762231 5.486266 2.813964 3.023284 5.054668 5.904058 3.533314 4.538730 2.738572 3.244620 0.000000 3.396648 3.994862 3.093113 1.540197 2.130843 5.027092 3.085416 2.971946 4.757961 5.653018 3.845544 4.420852 2.989132 3.643594 0.979145 0.000000 2.782193 1.801195 3.170495 5.901162 4.925533 0.983744 5.965044 5.416414 2.747537 3.308539 6.822775 3.212874 4.447116 5.189216 5.855322 5.338626 0.000000 3.238617 2.311606 3.821041 6.402604 5.616983 1.547217 6.432180 5.768378 3.172105 3.649038 7.249277 3.831247 5.239508 6.013979 6.353524 5.723727 0.965076 0.000000 2.719861 3.146504 2.977011 3.130140 3.329556 4.201020 4.056189 3.491486 4.327384 5.238272 4.821988 4.377613 3.838251 4.638887 2.801491 1.839760 4.367918 4.482308 0.000000 1.737641 2.224369 2.118898 3.490360 3.048263 3.622172 4.448427 3.944822 4.078511 5.025984 5.310934 4.118901 3.330584 4.118627 3.072100 2.227808 3.638054 3.835457 0.990057 0.000000 3.205053 3.672288 3.637250 3.907987 4.139975 4.853379 4.889404 4.292940 5.129340 6.015868 5.585791 5.272442 4.657177 5.393090 3.492550 2.517751 4.900939 4.866217 0.964801 1.565564 0.000000 4.444542 4.279700 3.760745 3.359246 3.017644 3.753854 2.812823 3.049595 2.725360 3.180959 3.545537 1.741081 2.807029 3.441329 3.859079 4.123227 4.476524 5.242590 4.779872 4.561990 5.743388 0.000000 4.720654 4.661680 4.075088 2.672528 2.975206 4.223659 1.854763 2.222326 2.998485 3.477156 2.572375 2.124710 3.086962 3.761372 3.354889 3.669628 4.992863 5.660560 4.490620 4.476155 5.445060 0.978170 0.000000 3.760384 3.742470 2.966205 3.082156 2.180480 3.722070 3.118240 3.361309 3.118796 3.756549 3.965634 2.212128 1.840873 2.479317 3.350267 3.635358 4.272951 5.093322 4.378986 4.045381 5.328356 0.979218 1.540380 0.000000 4.407761 4.254743 4.436801 3.343059 4.346875 3.749467 2.736916 1.763824 2.812414 3.410236 3.258227 3.031775 4.739845 5.679625 3.826683 3.308090 4.459048 4.551918 2.800577 3.253614 3.454278 3.855969 3.364871 4.079796 0.000000 3.691918 3.686567 3.803390 3.061399 3.867351 3.689569 3.044392 2.183802 3.174326 3.941015 3.700037 3.350043 4.312213 5.241680 3.307567 2.610545 4.226425 4.312488 1.826607 2.347601 2.490130 4.058206 3.631565 4.045107 0.979597 0.000000 4.131754 3.792715 4.142703 3.710606 4.303129 2.904829 3.002466 2.140373 1.844641 2.459630 3.616954 2.192801 4.494481 5.449838 4.181107 3.722113 3.709720 3.869156 3.175012 3.343882 3.910460 3.339759 3.061798 3.635178 0.978767 1.550733 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:1.7422,1.9167,.0984;2.3318,1.1315,.1013;1.1175,1.772,.8378;-2.4749,.6589,-.0329;-1.0305,1.5492,1.3227;2.6275,-1.0461,.0556;-2.5671,-1.1928,-.1416;-1.9136,-1.2925,-.876;1.234,-2.1331,.046;1.4353,-3.0712,.1518;-3.333,-1.7285,-.3805;.6027,-1.9052,.7739;-.2905,1.3978,1.9602;-.483,1.9458,2.7309;-2.1826,1.5917,-.0102;-1.5376,1.6526,-.7444;3.3358,-.3639,.0831;3.7902,-.4389,-.765;-.0899,1.5137,-1.8711;.6374,1.6963,-1.2246;.0718,2.0846,-2.6318;-.6303,-1.3877,1.8889;-1.3981,-1.4029,1.2829;-.4656,-.4333,2.0333;-.5253,-1.2513,-1.9632;-.3368,-.2911,-2.0073;.1492,-1.6093,-1.351; 0.7952109 0.6541748 0.5817455 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= 2.36D-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 -8.33612759e-01 5.67177041e-02 -2.98702138e-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 0.000426295 -0.001647960 -0.001792752 -0.000749731 0.001313445 -0.001269096 -0.001810394 -0.000885810 0.002555799 -0.000053000 0.001646208 0.001534864 0.000531660 -0.000515577 0.000340926 -0.001383301 0.000859064 0.000861948 -0.002735796 -0.001410577 0.001056279 0.000409835 0.001175729 -0.002342747 0.001630199 0.002305185 -0.001029205 -0.003227788 -0.000699344 -0.001609234 0.002126932 0.001042126 0.002630881 -0.000156841 -0.001084831 0.002207354 -0.000148356 0.001100954 -0.001972938 -0.001878314 -0.002219607 0.000343860 -0.000177817 -0.002422358 0.001311024 0.001906212 0.000863123 -0.002695224 -0.000101670 -0.001389368 -0.002283516 0.003210005 0.001881571 0.000850818 -0.000078030 -0.000063551 0.002778216 0.000093783 -0.000635802 -0.000968724 0.002576256 -0.000146404 -0.001107796 -0.002414843 0.001342507 -0.000516466 0.002797555 0.001744939 0.002765267 0.000965430 -0.002760897 -0.000474909 0.000357702 0.001946867 0.001429980 0.001358229 -0.002127174 -0.000781213 -0.003474213 0.000787540 -0.001823397 0.003474213 0.001664072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330436089587 -688.330436946703 -0.000000857115 -688.330436940993 0.000000005709 -688.330436959435 -0.000000018442 -688.330436959582 -0.000000000147 -688.330436959628 -0.000000000046 -688.330436960 6 6.859645167665e+02 -2.849919813974e+03 8.643820862633e+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) PT23812.400S Sat Oct 1 06:16:41 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 -0.809741 0.443656 0.377349 0.399475 0.403027 0.441969 -0.763423 0.395942 -0.760326 0.315649 0.333881 0.430923 -0.755938 0.338634 -0.725102 0.356885 -0.756047 0.305483 -0.797058 0.421899 0.353872 -0.713224 0.310535 0.415028 -0.657316 0.397061 0.296908 -0.00000 -19.12947 -19.12854 -19.12767 -19.12719 -19.12225 -19.11598 -19.11550 -19.11404 -19.11256 -1.02850 -1.02093 -1.01746 -1.01662 -1.00871 -1.00166 -1.00006 -0.99409 -0.98983 -0.54375 -0.53967 -0.53881 -0.53686 -0.53097 -0.52420 -0.52271 -0.52121 -0.52000 -0.44293 -0.43050 -0.41630 -0.41007 -0.40483 -0.38991 -0.38626 -0.38435 -0.36493 -0.32995 -0.32721 -0.32706 -0.32681 -0.32170 -0.31842 -0.31781 -0.31658 -0.31522 0.00482 0.04122 0.04698 0.05123 0.07334 0.09141 0.09361 0.10027 0.10451 0.11772 0.12429 0.13077 0.13918 0.14234 0.14992 0.15329 0.16031 0.16966 0.17561 0.18466 0.18917 0.19871 0.20366 0.20865 0.21276 0.22039 0.22723 0.23160 0.23652 0.24194 0.25260 0.25620 0.25950 0.26568 0.26736 0.27053 0.27960 0.28161 0.28229 0.28892 0.29369 0.29898 0.30314 0.30523 0.32560 0.34213 0.36876 0.43726 0.45461 0.46323 0.46651 0.47319 0.48461 0.49411 0.50974 0.52241 0.53526 0.55605 0.56222 0.56832 0.57144 0.58350 0.59240 0.59738 0.61546 0.62405 0.62657 0.63747 0.64628 0.67090 0.67633 0.68288 0.93328 0.94465 0.95343 0.96696 0.97051 0.99052 1.00242 1.00657 1.01155 1.01941 1.02984 1.03702 1.05137 1.05525 1.05686 1.06610 1.07271 1.08026 1.08264 1.09528 1.10556 1.11086 1.12022 1.12944 1.13280 1.14783 1.16888 1.21230 1.22263 1.24859 1.27542 1.28566 1.28876 1.30002 1.30868 1.31517 1.32651 1.33071 1.34657 1.35802 1.38402 1.39684 1.40881 1.42791 1.43425 1.44195 1.45124 1.47448 1.48364 1.48818 1.50063 1.52348 1.54936 1.56310 1.57340 1.58173 1.60978 1.61399 1.63577 1.64079 1.68447 1.69467 1.70368 1.71919 1.73206 1.75923 1.77312 1.80113 1.81934 1.82475 1.84045 1.84440 2.02374 2.03911 2.04389 2.05247 2.05543 2.18889 2.22456 2.25597 2.29546 2.29969 2.31613 2.34486 2.35083 2.37211 2.40152 2.41775 2.44202 2.46734 2.52876 2.54761 2.56794 2.57499 2.60566 2.68635 2.69150 2.69951 2.70993 2.72471 2.73678 2.76924 2.78532 2.79485 2.80829 2.82895 2.84419 2.86857 3.06352 3.07277 3.07546 3.08732 3.09209 3.10360 3.11252 3.11381 3.11802 3.12318 3.14813 3.15059 3.16367 3.16616 3.16989 3.17584 3.20298 3.21261 3.28746 3.30408 3.31253 3.31862 3.32699 3.33631 3.35008 3.37717 3.39290 3.67960 3.69904 3.70650 3.71194 3.72545 3.73490 3.74485 3.75274 3.75308 3.89847 3.91763 3.92173 3.92704 3.93217 3.94207 3.94686 3.95570 3.96092 5.00507 5.01617 5.02069 5.02577 5.03250 5.04177 5.05828 5.06280 5.08184 5.36415 5.38416 5.40582 5.43142 5.44235 5.46513 5.47879 5.49539 5.50965 5.65523 5.65868 5.66113 5.68317 5.68435 5.69653 5.71226 5.73357 5.77323 49.88062 49.91396 49.91853 49.92050 49.92251 49.93222 49.93726 49.94969 49.97575 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 -0.766997 0.410010 0.364645 0.372379 0.397489 0.412806 -0.773830 0.400750 -0.751188 0.336282 0.357915 0.411705 -0.751756 0.343960 -0.725341 0.371087 -0.737531 0.314386 -0.773070 0.407762 0.350023 -0.733996 0.369876 0.379118 -0.757893 0.391632 0.379779 -0.00000 -2.44664732e-01 -8.71694114e-01 -7.38041324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6219 -2.2156 -1.8759 2.9690 -63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198 -3.1308 3.4963 -0.3655 -1.4594 -7.6745 0.9198 -25.4020 -45.0294 3.7880 3.7076 -56.3988 -35.6209 7.1125 58.5606 -3.3312 -8.2584 -1141.4919 -784.8290 -631.9837 90.0907 -97.7577 -55.8789 -6.6648 -25.3095 1.6047 -353.2287 -299.2266 -220.8808 26.6027 -4.0686 -24.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.330437 6.029E-9 1.605E-5 -2.5115236,3.3064039,-0.7948802,-0.8880999,-4.7934664,-2.7610534 C01 [X(H18O9)] 0.3450548 1.0755432 0.2975911 0.000007936 0.000013708 0.000035224 -0.000001252 -0.000009693 -0.000008988 0.000007055 -0.000003730 -0.000007008 0.000000802 -0.000012122 -0.000008295 0.000035516 0.000008229 0.000015861 -0.000006785 0.000009035 -0.000021082 -0.000007006 0.000009523 0.000020346 0.000010653 0.000015564 -0.000035320 -0.000003675 -0.000010701 -0.000012891 -0.000006459 -0.000005003 0.000007518 -0.000005104 0.000000752 -0.000007501 -0.000012347 -0.000010361 0.000005579 -0.000012402 -0.000000882 -0.000045239 -0.000005201 -0.000011956 0.000021737 -0.000023937 -0.000016189 0.000034213 0.000037518 0.000026313 -0.000033263 0.000002552 -0.000010767 0.000025160 0.000004091 -0.000005845 0.000000342 -0.000014048 0.000017806 -0.000019912 0.000006263 0.000004920 -0.000017617 0.000006244 -0.000029233 0.000017117 0.000019054 0.000015372 -0.000013177 -0.000004751 -0.000007841 0.000007489 -0.000000143 0.000005852 0.000008425 -0.000020158 0.000001957 0.000019055 -0.000019529 0.000004758 0.000014280 0.000005114 0.000000534 -0.000002054 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0066;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF104 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0067;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; Optimization 9Agua-solo CONF104 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/CONF104/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 25 10 12 22 14 24 16 19 18 20 21 26 23 24 26 27 0.9819 0.9788 1.7376 1.8012 1.8391 1.8572 0.9778 0.9884 1.7622 1.7674 0.9837 0.9881 0.9647 1.7638 0.9653 0.9901 1.7411 0.9651 1.8409 0.9791 1.8398 0.9651 0.9901 0.9648 1.8266 0.9782 0.9792 0.9796 0.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 8 8 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 26 21 26 26 23 24 24 26 27 27 105.2323 106.4128 98.6633 96.3867 127.4136 106.563 115.6388 110.9265 106.0257 98.5337 121.6349 107.4219 106.1898 96.1315 120.9416 100.9581 103.8227 97.9334 166.6143 100.0612 109.6284 105.1037 99.4512 124.7504 90.7991 106.4171 109.2847 123.2672 98.8872 105.3615 103.804 101.6583 98.53 104.7176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 7 13 9 7 9 1 13 19 1 1 7 13 9 7 9 1 13 19 2 3 4 5 6 8 12 20 24 26 2 3 4 5 6 8 12 20 24 26 17 13 15 15 17 25 22 19 22 25 17 13 15 15 17 25 22 19 22 25 7 6 2 18 3 5 1 5 6 4 7 6 2 18 3 5 1 5 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5608 165.4993 169.5712 173.8934 168.0611 176.5996 171.3581 177.9707 173.0056 179.3831 192.1457 177.6187 175.5917 180.1863 176.2145 172.9822 182.6973 191.4494 183.0739 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 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 8 8 11 11 4 4 11 11 10 10 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 5 14 24 5 14 24 6 18 6 18 16 21 26 16 21 26 5 16 5 16 26 27 26 27 2 18 2 18 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 8 27 8 27 8 27 -125.1216 121.2782 -27.2599 -17.5949 -131.1951 80.2669 52.6991 162.4056 -50.5284 59.1781 122.2376 -107.5546 30.0788 14.5162 144.724 -77.6425 -97.0979 1.6208 147.8149 -113.4664 1.0905 107.0473 133.839 -120.2042 -171.9782 75.1871 -51.0799 -163.9145 129.6832 23.5531 -100.9852 152.8847 113.7736 8.8877 -118.9473 136.1668 6.1389 -98.7471 -0.6428 -101.5543 99.0161 -1.8954 -149.4404 109.6481 -68.2068 35.2044 -47.5771 -165.2354 62.1269 -0.871 -101.4748 98.5679 -2.0359 -133.9338 125.4624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00060 0.00110 0.00128 0.00151 0.00182 0.00237 0.00247 0.00286 0.00328 0.00420 0.00443 0.00472 0.00544 0.00628 0.00712 0.00749 0.00791 0.00808 0.00907 0.00928 0.01003 0.01026 0.01077 0.01129 0.01204 0.01207 0.01240 0.01279 0.01299 0.01355 0.01410 0.01477 0.01516 0.01579 0.01634 0.01683 0.01805 0.01865 0.01918 0.01996 0.02149 0.02230 0.02707 0.03646 0.04188 0.04454 0.04529 0.04939 0.05779 0.06285 0.06576 0.06887 0.07624 0.10114 0.10900 0.39582 0.41453 0.42226 0.43065 0.43761 0.44378 0.44944 0.45156 0.45517 0.45942 0.46885 0.47490 0.48225 0.52666 0.52673 0.52749 0.52823 0.52863 1.18627 Angle between quadratic step and forces= 65.12 degrees. 1 2 3 0.00185659 0.00001193 0.00000000 0.00001003 0.00000432 0.00000432 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.85559 1.84959 3.28367 3.40377 3.47538 3.50958 1.84770 1.86785 3.33013 3.33987 1.85901 1.86725 1.82307 3.33314 1.82424 1.87103 3.29017 1.82369 3.47875 1.85032 3.47664 1.82373 1.87094 1.82321 3.45179 1.84847 1.85045 1.85117 1.84960 1.83665 1.85725 1.72200 1.68227 2.22379 1.85987 2.01828 1.93603 1.85050 1.71974 2.12293 1.87487 1.85336 1.67781 2.11083 1.76205 1.81205 1.70926 2.90797 1.74640 1.91338 1.83441 1.73575 2.17731 1.58474 1.85733 1.90738 2.15142 1.72591 1.83890 1.81172 1.77427 1.71967 1.82767 3.08833 3.11647 2.88851 2.95957 3.03501 2.93322 3.08224 2.99076 3.10618 3.01952 3.13083 3.35358 3.10003 3.06465 3.14484 3.07552 3.01911 3.18867 3.34142 3.19524 -2.18378 2.11670 -0.47577 -0.30709 -2.28979 1.40092 0.91977 2.83451 -0.88189 1.03285 2.13345 -1.87718 0.52497 0.25336 2.52591 -1.35512 -1.69468 0.02829 2.57986 -1.98036 0.01903 1.86833 2.33593 -2.09796 -3.00159 1.31226 -0.89151 -2.86085 2.26340 0.41108 -1.76253 2.66834 1.98572 0.15512 -2.07602 2.37656 0.10714 -1.72346 -0.01122 -1.77246 1.72816 -0.03308 -2.60823 1.91372 -1.19043 0.61443 -0.83038 -2.88390 1.08432 -0.01520 -1.77107 1.72033 -0.03553 -2.33759 2.18973 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00005 -0.00008 -0.00114 -0.00077 0.00027 0.00148 -0.00010 0.00015 -0.00083 -0.00006 -0.00003 0.00014 -0.00002 -0.00179 -0.00000 0.00010 -0.00127 0.00003 0.00031 0.00031 -0.00247 0.00001 0.00006 -0.00000 0.00179 0.00002 0.00001 -0.00016 0.00001 0.00005 -0.00048 0.00105 -0.00028 0.00159 0.00004 0.00138 0.00086 -0.00007 -0.00067 0.00362 0.00055 -0.00012 -0.00113 -0.00310 0.00031 -0.00004 -0.00032 0.00174 0.00149 -0.00120 0.00000 -0.00019 -0.00857 -0.00100 0.00013 0.00141 0.00728 0.00116 -0.00002 0.00008 0.00032 0.00088 -0.00000 -0.00019 -0.00096 -0.00050 0.00056 -0.00091 0.00044 0.00020 -0.00049 -0.00003 -0.00006 -0.00099 0.00092 -0.00068 0.00028 0.00010 0.00022 -0.00009 0.00083 -0.00074 0.00083 0.00070 -0.00007 -0.00074 0.00031 -0.00046 -0.00113 -0.00047 -0.00029 -0.00144 -0.00126 -0.00055 -0.01060 0.00055 -0.00075 -0.01080 0.00035 0.00046 0.00011 0.00021 -0.00013 -0.00120 -0.00096 0.00046 0.00070 0.00084 0.00172 0.00244 0.00332 -0.00123 -0.00166 0.00110 0.00067 0.00178 0.00180 0.00554 0.00557 0.00133 0.00136 0.00110 -0.00028 0.00017 -0.00121 -0.00172 -0.00310 -0.00432 -0.00410 0.00296 0.00768 0.00420 0.00074 -0.00018 0.00024 -0.00068 0.00891 0.00800 0.00005 -0.00008 -0.00113 -0.00077 0.00027 0.00149 -0.00010 0.00014 -0.00083 -0.00006 -0.00003 0.00015 -0.00002 -0.00179 -0.00000 0.00010 -0.00127 0.00003 0.00031 0.00031 -0.00247 0.00001 0.00007 -0.00000 0.00179 0.00002 0.00001 -0.00016 0.00001 0.00005 -0.00049 0.00105 -0.00028 0.00159 0.00004 0.00138 0.00086 -0.00007 -0.00067 0.00363 0.00054 -0.00012 -0.00113 -0.00310 0.00030 -0.00004 -0.00032 0.00174 0.00149 -0.00120 0.00000 -0.00019 -0.00856 -0.00100 0.00009 0.00140 0.00727 0.00116 -0.00002 0.00008 0.00032 0.00088 -0.00000 -0.00019 -0.00096 -0.00051 0.00056 -0.00091 0.00045 0.00020 -0.00049 -0.00002 -0.00006 -0.00099 0.00092 -0.00067 0.00028 0.00011 0.00022 -0.00009 0.00082 -0.00074 0.00083 0.00070 -0.00006 -0.00074 0.00030 -0.00046 -0.00114 -0.00047 -0.00029 -0.00144 -0.00126 -0.00055 -0.01059 0.00055 -0.00075 -0.01080 0.00035 0.00046 0.00011 0.00021 -0.00013 -0.00120 -0.00096 0.00046 0.00070 0.00084 0.00172 0.00244 0.00332 -0.00123 -0.00166 0.00110 0.00067 0.00178 0.00180 0.00554 0.00556 0.00133 0.00135 0.00110 -0.00028 0.00017 -0.00121 -0.00171 -0.00309 -0.00431 -0.00410 0.00297 0.00768 0.00419 0.00074 -0.00018 0.00023 -0.00069 0.00893 0.00801 1.85563 1.84952 3.28253 3.40299 3.47565 3.51106 1.84760 1.86800 3.32930 3.33981 1.85897 1.86739 1.82305 3.33136 1.82424 1.87113 3.28889 1.82372 3.47906 1.85063 3.47417 1.82373 1.87100 1.82321 3.45358 1.84849 1.85046 1.85101 1.84962 1.83670 1.85677 1.72305 1.68198 2.22538 1.85991 2.01966 1.93690 1.85042 1.71907 2.12656 1.87541 1.85324 1.67668 2.10773 1.76235 1.81201 1.70894 2.90971 1.74789 1.91218 1.83441 1.73556 2.16875 1.58374 1.85742 1.90878 2.15869 1.72707 1.83888 1.81180 1.77459 1.72056 1.82766 3.08814 3.11551 2.88800 2.96014 3.03410 2.93367 3.08244 2.99028 3.10615 3.01946 3.12983 3.35450 3.09936 3.06494 3.14495 3.07575 3.01902 3.18949 3.34068 3.19607 -2.18308 2.11664 -0.47651 -0.30678 -2.29025 1.39979 0.91930 2.83422 -0.88332 1.03160 2.13290 -1.88778 0.52553 0.25260 2.51511 -1.35477 -1.69422 0.02840 2.58007 -1.98050 0.01783 1.86737 2.33639 -2.09725 -3.00075 1.31398 -0.88907 -2.85752 2.26217 0.40942 -1.76142 2.66901 1.98750 0.15692 -2.07048 2.38212 0.10848 -1.72211 -0.01012 -1.77274 1.72833 -0.03429 -2.60994 1.91063 -1.19475 0.61034 -0.82741 -2.87622 1.08851 -0.01446 -1.77125 1.72057 -0.03622 -2.32866 2.19774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.012541 0.001859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.780740e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2588337094 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) -0.0259774659 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981935 0.000000 0.978763 1.557944 0.000000 4.402664 4.831729 3.860404 0.000000 3.053184 3.601570 2.213309 2.171760 0.000000 3.092509 2.197991 3.291404 5.380520 4.660716 0.000000 5.319477 5.427728 4.829659 1.857189 3.467528 5.200477 0.000000 4.961125 4.985300 4.638454 2.198583 3.699839 4.642213 0.988104 0.000000 4.081863 3.444599 3.986205 4.643003 4.507442 1.767384 3.920174 3.385799 0.000000 4.997653 4.297538 4.901852 5.407224 5.366524 2.352024 4.431031 3.928765 0.965347 0.000000 6.266977 6.364084 5.791810 2.560657 4.352670 6.015357 0.964726 1.565417 4.604712 4.982311 0.000000 4.044912 3.558525 3.713529 4.086201 3.860192 2.313867 3.375379 3.070625 0.990106 1.562029 4.105325 0.000000 2.804923 3.225352 1.839094 3.047962 0.988424 4.256150 4.038744 4.232657 4.295939 5.120604 4.950693 3.621385 0.000000 3.447075 3.937094 2.485036 3.641801 1.562125 5.077736 4.737678 5.053935 5.176248 5.958321 5.595007 4.454003 0.965054 0.000000 3.939703 4.539099 3.412058 0.977761 1.762231 5.486266 2.813964 3.023284 5.054668 5.904058 3.533314 4.538730 2.738572 3.244620 0.000000 3.396648 3.994862 3.093113 1.540197 2.130843 5.027092 3.085416 2.971946 4.757961 5.653018 3.845544 4.420852 2.989132 3.643594 0.979145 0.000000 2.782193 1.801195 3.170495 5.901162 4.925533 0.983744 5.965044 5.416414 2.747537 3.308539 6.822775 3.212874 4.447116 5.189216 5.855322 5.338626 0.000000 3.238617 2.311606 3.821041 6.402604 5.616983 1.547217 6.432180 5.768378 3.172105 3.649038 7.249277 3.831247 5.239508 6.013979 6.353524 5.723727 0.965076 0.000000 2.719861 3.146504 2.977011 3.130140 3.329556 4.201020 4.056189 3.491486 4.327384 5.238272 4.821988 4.377613 3.838251 4.638887 2.801491 1.839760 4.367918 4.482308 0.000000 1.737641 2.224369 2.118898 3.490360 3.048263 3.622172 4.448427 3.944822 4.078511 5.025984 5.310934 4.118901 3.330584 4.118627 3.072100 2.227808 3.638054 3.835457 0.990057 0.000000 3.205053 3.672288 3.637250 3.907987 4.139975 4.853379 4.889404 4.292940 5.129340 6.015868 5.585791 5.272442 4.657177 5.393090 3.492550 2.517751 4.900939 4.866217 0.964801 1.565564 0.000000 4.444542 4.279700 3.760745 3.359246 3.017644 3.753854 2.812823 3.049595 2.725360 3.180959 3.545537 1.741081 2.807029 3.441329 3.859079 4.123227 4.476524 5.242590 4.779872 4.561990 5.743388 0.000000 4.720654 4.661680 4.075088 2.672528 2.975206 4.223659 1.854763 2.222326 2.998485 3.477156 2.572375 2.124710 3.086962 3.761372 3.354889 3.669628 4.992863 5.660560 4.490620 4.476155 5.445060 0.978170 0.000000 3.760384 3.742470 2.966205 3.082156 2.180480 3.722070 3.118240 3.361309 3.118796 3.756549 3.965634 2.212128 1.840873 2.479317 3.350267 3.635358 4.272951 5.093322 4.378986 4.045381 5.328356 0.979218 1.540380 0.000000 4.407761 4.254743 4.436801 3.343059 4.346875 3.749467 2.736916 1.763824 2.812414 3.410236 3.258227 3.031775 4.739845 5.679625 3.826683 3.308090 4.459048 4.551918 2.800577 3.253614 3.454278 3.855969 3.364871 4.079796 0.000000 3.691918 3.686567 3.803390 3.061399 3.867351 3.689569 3.044392 2.183802 3.174326 3.941015 3.700037 3.350043 4.312213 5.241680 3.307567 2.610545 4.226425 4.312488 1.826607 2.347601 2.490130 4.058206 3.631565 4.045107 0.979597 0.000000 4.131754 3.792715 4.142703 3.710606 4.303129 2.904829 3.002466 2.140373 1.844641 2.459630 3.616954 2.192801 4.494481 5.449838 4.181107 3.722113 3.709720 3.869156 3.175012 3.343882 3.910460 3.339759 3.061798 3.635178 0.978767 1.550733 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:1.7422,1.9167,.0984;2.3318,1.1315,.1013;1.1175,1.772,.8378;-2.4749,.6589,-.0329;-1.0305,1.5492,1.3227;2.6275,-1.0461,.0556;-2.5671,-1.1928,-.1416;-1.9136,-1.2925,-.876;1.234,-2.1331,.046;1.4353,-3.0712,.1518;-3.333,-1.7285,-.3805;.6027,-1.9052,.7739;-.2905,1.3978,1.9602;-.483,1.9458,2.7309;-2.1826,1.5917,-.0102;-1.5376,1.6526,-.7444;3.3358,-.3639,.0831;3.7902,-.4389,-.765;-.0899,1.5137,-1.8711;.6374,1.6963,-1.2246;.0718,2.0846,-2.6318;-.6303,-1.3877,1.8889;-1.3981,-1.4029,1.2829;-.4656,-.4333,2.0333;-.5253,-1.2513,-1.9632;-.3368,-.2911,-2.0073;.1492,-1.6093,-1.351; 0.7952109 0.6541748 0.5817455 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= 2.36D-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 -688.330436959626 -688.330436960 1 6.859645175502e+02 -2.849919816006e+03 8.643820875117e+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= 3.90D+01 1.49D+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= 1.18D+00 1.58D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.14D-02 1.31D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.37D-05 6.15D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.10D-08 1.69D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.25D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.91D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.490 0.566 98.705 -0.745 0.127 98.056 93.544 1.023 91.814 -1.061 0.168 91.252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3795.900S Sat Oct 1 06:24:51 2022 -19.12947 -19.12854 -19.12767 -19.12719 -19.12225 -19.11598 -19.11550 -19.11404 -19.11256 -1.02850 -1.02093 -1.01746 -1.01662 -1.00871 -1.00166 -1.00006 -0.99409 -0.98983 -0.54375 -0.53967 -0.53881 -0.53686 -0.53097 -0.52420 -0.52271 -0.52121 -0.52000 -0.44293 -0.43050 -0.41630 -0.41007 -0.40483 -0.38991 -0.38626 -0.38435 -0.36493 -0.32995 -0.32721 -0.32706 -0.32681 -0.32170 -0.31842 -0.31781 -0.31658 -0.31522 0.00482 0.04122 0.04698 0.05123 0.07334 0.09141 0.09361 0.10027 0.10451 0.11772 0.12429 0.13077 0.13918 0.14234 0.14992 0.15329 0.16031 0.16966 0.17561 0.18466 0.18917 0.19871 0.20366 0.20865 0.21276 0.22039 0.22723 0.23160 0.23652 0.24194 0.25260 0.25620 0.25950 0.26568 0.26736 0.27053 0.27960 0.28161 0.28229 0.28892 0.29369 0.29898 0.30314 0.30523 0.32560 0.34213 0.36876 0.43726 0.45461 0.46323 0.46651 0.47319 0.48461 0.49411 0.50974 0.52241 0.53526 0.55605 0.56222 0.56832 0.57144 0.58350 0.59240 0.59738 0.61546 0.62405 0.62657 0.63747 0.64628 0.67090 0.67633 0.68288 0.93328 0.94465 0.95343 0.96696 0.97051 0.99052 1.00242 1.00657 1.01155 1.01941 1.02984 1.03702 1.05137 1.05525 1.05686 1.06610 1.07271 1.08026 1.08264 1.09528 1.10556 1.11086 1.12022 1.12944 1.13280 1.14783 1.16888 1.21230 1.22263 1.24859 1.27542 1.28566 1.28876 1.30002 1.30868 1.31517 1.32651 1.33071 1.34657 1.35802 1.38402 1.39684 1.40881 1.42791 1.43425 1.44195 1.45124 1.47448 1.48364 1.48818 1.50063 1.52348 1.54936 1.56310 1.57340 1.58173 1.60978 1.61399 1.63577 1.64079 1.68447 1.69467 1.70368 1.71919 1.73206 1.75923 1.77312 1.80113 1.81934 1.82475 1.84045 1.84440 2.02374 2.03911 2.04389 2.05247 2.05543 2.18889 2.22456 2.25597 2.29546 2.29969 2.31613 2.34486 2.35083 2.37211 2.40152 2.41775 2.44202 2.46734 2.52876 2.54761 2.56794 2.57499 2.60566 2.68635 2.69150 2.69951 2.70993 2.72471 2.73678 2.76924 2.78532 2.79485 2.80829 2.82895 2.84419 2.86857 3.06352 3.07277 3.07546 3.08732 3.09209 3.10360 3.11252 3.11381 3.11802 3.12318 3.14813 3.15059 3.16367 3.16616 3.16989 3.17584 3.20298 3.21261 3.28746 3.30408 3.31253 3.31862 3.32699 3.33631 3.35008 3.37717 3.39290 3.67960 3.69904 3.70650 3.71194 3.72545 3.73490 3.74485 3.75274 3.75308 3.89847 3.91763 3.92173 3.92704 3.93217 3.94207 3.94686 3.95570 3.96092 5.00507 5.01617 5.02069 5.02577 5.03250 5.04177 5.05828 5.06280 5.08184 5.36415 5.38416 5.40582 5.43142 5.44235 5.46513 5.47879 5.49539 5.50965 5.65523 5.65868 5.66113 5.68317 5.68435 5.69653 5.71226 5.73357 5.77323 49.88062 49.91396 49.91853 49.92050 49.92251 49.93222 49.93726 49.94969 49.97575 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 -0.766997 0.410010 0.364645 0.372379 0.397489 0.412806 -0.773830 0.400750 -0.751188 0.336282 0.357915 0.411705 -0.751757 0.343960 -0.725341 0.371087 -0.737531 0.314386 -0.773070 0.407762 0.350023 -0.733996 0.369876 0.379118 -0.757893 0.391632 0.379779 -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 0.007658 -0.015165 -0.003201 -0.010308 0.018126 -0.010339 -0.015286 0.014998 0.013517 -0.00000 -2.44664704e-01 -8.71694270e-01 -7.38041349e-01 1.01489709e+02 5.65849557e-01 9.87046889e+01 -7.45417072e-01 1.27000999e-01 9.80558779e+01 -14.2170 -6.7130 -0.0009 -0.0009 0.0002 14.1894 32.5522 53.1560 57.2579 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 31.8130 53.0289 57.1625 60.3549 63.1491 69.2307 76.7649 103.0705 167.4814 173.7762 175.5598 185.3824 193.7564 195.8378 201.8242 205.7204 221.0469 229.6590 235.7558 242.1325 247.4595 252.5042 260.0563 262.8683 272.0029 306.9040 413.0497 418.0349 443.7068 453.8690 471.1826 517.2080 546.5980 559.2766 576.1998 599.1908 627.4621 645.7662 661.4167 698.9781 702.7919 706.9291 719.0619 765.0718 829.7231 843.4239 889.9629 908.6763 1600.1230 1604.7762 1606.2898 1607.4731 1620.2458 1641.3708 1642.6196 1649.6089 1655.1496 3267.3583 3272.9477 3312.0929 3318.6731 3410.2002 3462.5384 3499.4811 3511.8296 3523.7151 3537.1219 3541.8902 3549.4391 3567.5124 3827.5108 3829.2585 3832.4378 3834.8818 3835.9997 5.2303 6.0276 6.2699 6.8310 7.0242 6.5156 6.9851 7.8292 2.4832 3.6125 3.9806 3.5858 4.4067 4.5497 4.4920 4.7309 3.9935 5.9912 5.1618 1.4736 1.2192 2.2719 2.6176 2.1603 2.0576 1.2816 1.0504 1.0523 1.0531 1.0821 1.0855 1.0347 1.0522 1.0470 1.0401 1.0394 1.0395 1.0388 1.0402 1.0708 1.0509 1.0512 1.0539 1.0527 1.0348 1.0364 1.0272 1.0309 1.0753 1.0727 1.0748 1.0725 1.0713 1.0683 1.0706 1.0709 1.0686 1.0664 1.0668 1.0664 1.0662 1.0646 1.0606 1.0542 1.0618 1.0549 1.0664 1.0746 1.0829 1.0769 1.0662 1.0672 1.0668 1.0672 1.0667 0.0031 0.0100 0.0121 0.0147 0.0165 0.0184 0.0243 0.0490 0.0410 0.0643 0.0723 0.0726 0.0975 0.1028 0.1078 0.1180 0.1150 0.1862 0.1690 0.0509 0.0440 0.0853 0.1043 0.0880 0.0897 0.0711 0.1056 0.1084 0.1222 0.1313 0.1420 0.1631 0.1852 0.1930 0.2034 0.2199 0.2411 0.2552 0.2681 0.3082 0.3058 0.3095 0.3211 0.3630 0.4197 0.4344 0.4793 0.5015 1.6221 1.6277 1.6339 1.6328 1.6570 1.6958 1.7020 1.7170 1.7248 6.7075 6.7330 6.8922 6.9188 7.2946 7.4922 7.6061 7.7151 7.7173 7.8607 7.9425 8.0383 8.0755 9.2030 9.2196 9.2320 9.2466 9.2481 3.3146 4.3231 1.0112 2.3566 1.4819 7.2923 5.6980 0.7305 15.8903 25.8591 40.9983 17.6995 17.2868 38.0048 14.2157 19.8700 78.4417 64.6034 91.8580 67.2769 105.0610 153.5064 19.3429 166.4548 182.8523 160.5024 114.6908 16.5060 24.4285 288.6598 262.1232 91.1370 113.9588 59.6242 72.0547 17.3370 143.0951 80.6971 204.5273 398.6525 214.3963 477.4101 611.3127 250.9914 264.3345 127.0935 119.9563 108.6924 259.6625 180.9719 129.7757 58.0292 119.1859 97.7097 69.0678 77.0647 136.8789 757.0195 1236.8832 1584.0016 1447.4972 1344.4291 568.3453 632.6862 949.4600 1140.5574 138.8007 647.0170 1018.9223 1298.0728 109.2205 137.4343 123.2380 124.1771 125.2317 -0.01 -0.06 -0.10 0.03 -0.03 0.01 0.00 -0.00 -0.08 -0.02 0.01 0.06 0.02 0.02 0.01 0.08 -0.00 0.18 -0.03 0.01 0.06 -0.08 0.01 0.02 0.03 0.06 -0.19 0.02 0.06 -0.22 -0.05 0.01 0.11 0.05 0.05 -0.16 0.05 0.03 -0.02 0.07 0.02 -0.01 -0.02 0.01 0.04 -0.04 0.00 0.02 0.09 -0.01 0.39 0.38 -0.07 0.55 -0.08 -0.03 -0.04 -0.05 -0.07 -0.07 -0.10 -0.02 -0.04 0.12 0.01 -0.08 0.07 0.01 -0.03 0.10 0.01 -0.07 -0.15 -0.01 -0.06 -0.15 -0.01 -0.08 -0.10 -0.01 -0.11 -0.04 -0.08 0.21 -0.06 -0.10 0.21 -0.06 -0.03 0.20 -0.03 0.03 -0.00 -0.15 0.17 0.07 0.03 -0.07 -0.14 0.03 0.02 0.02 -0.01 -0.02 -0.00 0.04 -0.08 -0.14 0.01 -0.07 -0.03 0.04 -0.03 0.12 0.10 0.04 -0.13 -0.18 0.22 0.12 -0.27 0.20 0.11 -0.05 0.03 -0.04 0.02 -0.02 0.01 0.01 -0.05 -0.10 -0.10 0.13 -0.17 0.08 -0.14 0.11 0.03 -0.14 0.17 0.13 -0.13 0.13 0.18 0.18 -0.12 0.14 0.14 -0.07 0.10 0.18 -0.07 -0.06 -0.11 -0.07 -0.01 -0.12 -0.02 -0.05 -0.16 -0.11 0.03 0.16 0.11 0.05 0.18 0.08 -0.01 0.07 0.07 0.01 0.07 -0.11 0.03 -0.10 -0.08 0.02 0.17 -0.04 -0.18 0.07 0.13 -0.18 0.02 0.13 0.06 0.08 -0.07 0.16 0.10 -0.08 -0.22 0.14 0.12 0.03 -0.00 -0.06 -0.03 -0.16 -0.03 -0.08 -0.21 -0.01 0.11 0.04 -0.15 0.15 -0.05 -0.12 0.01 0.17 -0.03 -0.02 0.22 -0.05 0.22 -0.13 -0.03 0.14 -0.04 0.03 0.23 -0.16 -0.04 -0.01 -0.15 -0.03 -0.05 -0.15 0.02 -0.02 -0.15 -0.03 -0.21 -0.08 0.11 -0.11 -0.10 0.05 -0.17 -0.11 0.04 -0.05 0.17 -0.05 -0.05 0.17 -0.04 0.02 0.20 0.01 0.13 -0.02 0.17 0.16 0.02 0.19 -0.14 0.10 0.03 -0.01 0.04 -0.18 -0.01 -0.04 -0.17 -0.06 -0.01 0.00 0.01 0.01 0.10 -0.04 0.08 -0.15 -0.09 0.01 -0.02 0.18 0.04 0.19 0.15 0.01 0.21 0.19 -0.04 0.22 0.13 -0.04 0.17 -0.17 0.13 0.04 -0.09 0.08 0.08 -0.01 -0.20 -0.01 -0.03 -0.08 -0.02 -0.11 -0.16 -0.01 -0.10 0.05 -0.07 -0.07 0.14 -0.11 -0.03 0.03 0.01 0.03 -0.20 -0.15 0.03 -0.19 -0.12 -0.02 -0.19 -0.09 -0.14 -0.20 -0.05 -0.04 -0.12 -0.04 -0.09 -0.22 -0.01 -0.08 0.22 0.04 -0.05 0.02 0.09 0.23 0.03 0.01 -0.06 0.25 -0.10 0.00 0.14 -0.02 0.20 0.06 0.11 0.20 0.05 0.11 -0.06 0.25 -0.11 0.11 0.02 0.04 -0.06 -0.10 0.08 0.02 -0.09 0.09 -0.04 0.21 0.08 -0.07 0.20 0.06 0.22 0.04 -0.07 0.12 0.07 -0.12 -0.15 -0.09 -0.04 -0.13 -0.15 -0.04 -0.07 -0.14 -0.06 -0.06 -0.06 -0.10 -0.04 -0.01 -0.13 -0.07 -0.07 -0.02 0.09 -0.11 0.09 0.04 -0.10 0.02 0.10 -0.04 0.10 0.11 -0.10 0.04 0.16 -0.06 0.04 0.12 -0.11 0.04 -0.01 -0.16 0.03 0.02 0.00 0.02 0.16 0.09 -0.03 -0.12 -0.16 -0.08 -0.13 -0.13 -0.09 -0.05 0.33 0.03 -0.07 0.32 -0.01 -0.12 -0.16 -0.09 -0.08 0.29 0.01 0.03 0.06 0.02 0.04 0.11 -0.02 0.01 -0.17 0.04 0.02 -0.16 0.05 0.28 -0.03 -0.08 0.11 -0.01 -0.18 0.03 -0.03 0.08 0.05 -0.08 0.06 -0.02 0.04 0.13 -0.18 0.10 0.02 -0.15 0.09 -0.01 -0.18 0.10 0.04 -0.10 -0.02 -0.06 -0.13 -0.01 -0.06 -0.10 0.05 -0.02 0.22 0.16 -0.01 0.14 0.10 -0.02 0.17 0.16 -0.05 -0.20 -0.00 0.04 0.00 0.03 -0.09 0.04 -0.03 0.03 -0.18 -0.01 -0.10 -0.11 -0.03 -0.03 0.12 -0.16 0.04 0.13 -0.15 0.12 -0.11 -0.11 -0.11 0.05 -0.12 -0.03 0.11 0.05 -0.20 0.12 -0.09 -0.10 -0.19 -0.00 0.06 -0.14 -0.02 0.10 0.00 0.00 0.02 0.05 -0.04 0.05 -0.07 -0.02 0.26 0.02 0.05 0.13 -0.17 -0.11 0.17 -0.02 0.05 -0.22 -0.05 0.05 -0.18 0.03 0.05 -0.26 0.02 -0.03 0.14 0.02 -0.03 0.23 0.02 -0.10 0.09 -0.12 -0.08 -0.06 -0.11 -0.08 -0.03 -0.07 -0.01 0.00 0.12 -0.14 -0.01 0.04 0.03 0.09 0.06 -0.07 0.02 -0.23 -0.13 -0.04 -0.16 -0.07 0.02 0.13 -0.14 0.05 0.04 -0.16 0.07 -0.20 -0.14 -0.12 0.08 -0.07 -0.01 -0.00 0.11 0.17 -0.11 0.12 0.14 0.21 -0.17 0.02 0.13 -0.14 -0.04 -0.01 0.00 0.00 0.00 0.03 0.01 0.06 0.16 -0.20 0.01 0.11 -0.13 0.11 0.19 -0.17 0.02 0.09 -0.20 -0.03 0.08 -0.13 -0.01 0.08 -0.11 -0.04 0.15 0.25 -0.01 0.14 0.15 0.02 0.14 0.17 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.03 0.01 -0.00 -0.06 0.22 -0.01 0.05 0.08 0.05 -0.01 0.01 0.01 0.05 -0.15 0.08 0.03 -0.09 0.05 0.01 0.01 0.01 0.02 0.01 0.02 0.34 -0.69 0.39 -0.04 -0.00 -0.02 0.02 0.02 0.06 0.05 0.04 0.05 0.04 0.18 -0.06 0.08 0.07 -0.04 -0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.02 0.00 0.03 0.00 0.00 0.01 -0.09 0.07 0.06 -0.11 -0.04 -0.11 -0.06 0.02 -0.18 -0.08 -0.06 -0.04 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.02 -0.06 -0.12 -0.04 -0.04 -0.11 -0.01 -0.04 -0.09 -0.01 -0.06 -0.01 0.06 0.01 -0.02 0.02 -0.13 0.03 -0.00 0.06 -0.02 -0.03 0.10 0.07 -0.01 -0.04 0.12 -0.01 -0.02 0.12 -0.03 0.15 -0.14 -0.03 -0.05 0.10 -0.00 0.06 -0.05 -0.06 0.15 -0.08 -0.02 -0.08 -0.00 0.07 -0.11 0.02 0.05 -0.13 0.04 0.00 -0.12 0.04 0.01 0.11 -0.17 0.03 0.08 -0.17 0.08 0.42 -0.53 -0.18 0.03 0.05 -0.07 0.02 0.05 -0.07 0.04 0.05 -0.07 0.02 0.18 0.11 0.06 0.18 0.15 0.02 0.11 0.07 0.02 0.07 -0.03 0.03 0.08 -0.00 0.01 0.09 -0.04 -0.05 -0.05 0.06 -0.02 0.08 0.08 0.15 0.00 -0.04 0.06 0.02 -0.00 0.06 0.07 -0.02 0.03 -0.13 -0.08 0.02 -0.14 -0.15 0.05 0.03 -0.02 0.04 -0.19 -0.07 -0.01 0.19 0.08 0.08 0.44 -0.08 -0.12 -0.02 0.05 -0.15 0.02 0.04 0.13 0.02 -0.01 0.15 0.05 -0.00 0.06 -0.09 -0.07 0.04 -0.05 -0.06 0.27 -0.38 -0.24 -0.16 -0.16 0.08 -0.09 -0.08 -0.02 -0.11 -0.19 0.14 -0.04 0.11 0.01 0.02 0.11 0.05 -0.02 0.03 -0.07 -0.13 -0.16 0.02 -0.08 -0.12 0.04 -0.14 -0.16 0.03 0.06 0.01 -0.03 0.07 0.03 -0.13 0.04 0.06 -0.00 -0.03 0.00 -0.01 -0.05 0.00 -0.02 0.07 -0.08 -0.01 0.12 -0.06 0.03 -0.07 0.07 -0.03 0.07 -0.09 -0.02 0.10 0.08 -0.14 0.34 0.45 -0.34 0.12 -0.01 -0.05 0.15 -0.06 -0.04 -0.04 0.14 0.01 -0.05 0.23 -0.01 -0.01 -0.00 0.16 0.01 -0.05 0.18 -0.11 0.16 0.26 -0.05 -0.04 0.08 -0.03 -0.02 0.05 -0.01 -0.06 0.07 -0.03 0.04 -0.07 -0.02 0.04 -0.01 -0.03 -0.00 -0.10 0.08 -0.03 -0.13 0.05 -0.06 -0.11 0.12 0.06 -0.08 0.09 -0.05 -0.09 -0.01 0.01 -0.02 -0.09 -0.00 -0.07 0.04 0.06 -0.04 0.12 0.03 0.02 -0.06 0.12 -0.14 -0.10 0.09 -0.35 -0.01 0.20 -0.18 -0.02 0.01 -0.07 -0.09 0.10 0.09 -0.22 0.17 0.01 0.10 -0.05 -0.11 0.18 -0.10 -0.05 -0.08 -0.01 -0.01 0.09 -0.11 0.09 -0.08 -0.04 0.15 0.02 -0.00 0.04 -0.36 0.11 0.20 -0.00 -0.13 -0.00 -0.01 -0.10 0.00 -0.04 -0.14 0.06 0.09 -0.04 0.21 0.05 -0.03 0.15 0.12 0.02 0.23 0.10 -0.05 -0.16 0.09 -0.06 -0.15 0.19 0.05 -0.08 -0.06 0.15 -0.07 -0.00 0.03 0.11 0.02 0.02 -0.01 -0.16 -0.12 -0.09 -0.13 -0.02 -0.06 0.06 -0.06 0.03 0.11 -0.03 0.12 -0.17 -0.03 -0.27 0.10 -0.02 0.05 -0.06 -0.04 0.15 -0.28 -0.33 0.31 -0.02 0.13 -0.08 0.05 0.06 -0.02 -0.04 0.08 -0.01 0.15 -0.06 0.11 0.02 -0.07 0.08 0.08 -0.07 0.03 0.03 -0.18 0.00 0.10 0.03 0.18 0.09 -0.08 0.22 0.04 0.06 0.08 -0.01 0.11 -0.12 -0.00 0.12 0.00 -0.05 0.04 -0.13 0.13 -0.08 -0.11 0.09 -0.12 -0.08 0.16 0.01 -0.08 0.06 -0.18 0.02 -0.06 -0.04 -0.00 -0.10 0.02 0.09 0.12 0.13 0.12 -0.01 0.07 0.01 0.12 0.02 0.16 0.31 0.08 0.39 -0.01 0.28 0.22 -0.00 0.04 0.05 -0.09 0.02 0.05 -0.26 -0.10 0.09 -0.02 -0.15 -0.01 0.01 -0.12 0.02 -0.11 0.04 -0.00 -0.10 -0.06 0.01 0.03 0.02 0.04 0.08 -0.02 0.00 -0.06 0.11 0.09 -0.06 -0.04 -0.14 -0.05 0.00 -0.17 -0.07 -0.06 -0.06 -0.12 0.05 -0.14 -0.08 0.05 -0.09 -0.10 0.01 -0.19 -0.09 0.12 -0.04 -0.04 0.17 -0.04 -0.05 0.08 -0.01 0.11 -0.02 -0.02 -0.04 -0.08 -0.12 0.18 -0.02 -0.01 0.12 0.03 0.00 0.11 0.08 -0.03 -0.06 -0.12 0.01 -0.20 -0.15 0.04 0.15 -0.03 0.04 -0.04 -0.03 -0.01 -0.09 -0.11 -0.05 -0.30 -0.38 0.08 0.18 -0.04 -0.03 0.17 -0.10 -0.05 0.18 -0.02 -0.01 0.21 -0.06 0.01 -0.10 -0.14 0.11 -0.06 -0.03 0.04 -0.25 -0.18 0.05 -0.06 0.14 -0.01 -0.02 0.10 -0.06 -0.04 0.15 -0.09 -0.08 0.17 0.02 -0.03 0.17 0.09 -0.07 0.08 -0.05 0.06 -0.13 -0.05 0.09 -0.11 -0.07 0.11 -0.11 -0.01 -0.02 -0.06 0.01 -0.02 -0.02 0.05 0.17 0.10 -0.12 0.05 0.03 0.04 0.05 -0.03 0.05 -0.08 -0.12 -0.12 -0.27 -0.17 -0.21 0.07 -0.02 0.11 -0.03 -0.07 -0.09 -0.00 -0.07 0.01 -0.12 -0.36 0.19 -0.08 -0.04 0.02 -0.05 0.00 0.05 0.03 0.23 -0.01 0.35 0.16 0.16 0.09 0.09 -0.00 0.08 0.01 0.03 0.12 0.19 0.07 -0.12 0.14 0.03 -0.09 0.14 -0.01 -0.06 0.15 -0.05 0.03 -0.11 0.06 0.04 -0.12 0.01 0.04 -0.10 0.07 -0.03 0.02 -0.07 -0.03 0.03 -0.04 -0.05 0.04 -0.08 -0.05 0.02 0.16 -0.13 -0.00 -0.11 0.02 -0.01 -0.02 -0.22 0.01 0.26 -0.29 -0.03 0.24 -0.04 0.02 -0.05 -0.12 -0.01 -0.14 -0.25 0.03 0.31 -0.07 -0.00 -0.07 -0.13 0.03 -0.09 -0.20 -0.05 -0.06 0.08 -0.02 0.14 0.02 -0.09 0.09 0.02 -0.02 -0.00 0.06 -0.04 0.02 0.07 -0.06 0.03 0.07 -0.01 0.02 0.07 -0.13 -0.03 -0.04 -0.02 -0.06 -0.12 -0.07 0.05 -0.07 -0.01 -0.11 0.33 0.05 -0.16 0.24 0.07 -0.02 0.21 0.06 -0.02 0.13 -0.05 0.02 0.06 -0.11 0.08 0.02 0.00 -0.07 0.12 0.13 0.14 -0.21 0.04 -0.24 -0.05 0.01 0.00 0.07 -0.11 -0.08 0.10 -0.03 -0.06 0.07 0.01 -0.04 0.16 0.03 -0.01 0.04 -0.01 -0.21 0.08 -0.03 -0.02 -0.22 0.05 -0.20 -0.35 -0.12 -0.11 0.17 0.11 0.26 0.02 0.21 0.15 -0.06 0.03 0.01 -0.19 0.19 -0.07 -0.02 0.04 -0.06 0.03 -0.02 -0.10 0.13 -0.15 -0.17 -0.03 -0.03 0.07 0.00 -0.17 0.03 -0.10 0.02 -0.10 -0.10 -0.04 0.06 -0.08 -0.05 0.02 -0.04 -0.05 -0.01 -0.00 -0.01 0.02 -0.02 -0.02 0.07 0.03 0.07 0.06 0.15 -0.02 -0.02 0.06 0.07 0.02 0.01 0.02 0.04 0.04 -0.08 0.07 -0.01 -0.05 0.02 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.31 0.57 -0.27 -0.04 -0.01 -0.03 0.06 0.03 0.01 -0.10 -0.26 0.18 0.00 0.03 -0.05 -0.02 0.11 -0.06 0.02 0.00 0.02 -0.23 0.21 -0.13 -0.06 0.02 0.02 -0.05 -0.03 0.02 0.20 -0.27 -0.15 -0.03 -0.00 -0.04 -0.08 -0.07 0.03 -0.04 0.01 -0.13 0.02 -0.01 -0.01 -0.01 0.00 0.05 0.01 -0.02 -0.00 -0.03 0.02 0.00 0.01 0.05 -0.13 -0.02 -0.11 -0.01 0.08 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.08 0.03 -0.05 0.01 -0.00 -0.04 -0.01 -0.00 0.01 0.02 0.03 0.03 0.10 -0.13 0.24 -0.12 -0.01 0.05 0.00 -0.03 -0.02 0.01 0.16 0.24 -0.14 0.01 0.02 0.01 -0.01 0.08 -0.00 -0.02 0.01 -0.05 0.55 -0.49 0.31 0.01 0.04 0.03 0.01 0.03 0.04 0.18 -0.17 -0.09 0.00 0.01 -0.03 -0.02 -0.01 -0.00 -0.05 0.01 0.02 -0.01 -0.03 -0.00 -0.01 -0.02 0.05 -0.02 -0.05 -0.01 -0.11 0.03 -0.10 -0.07 0.06 -0.05 -0.07 0.07 -0.06 -0.01 0.03 0.08 -0.08 0.07 0.06 0.02 -0.01 0.04 0.04 -0.06 -0.01 0.03 0.02 -0.03 -0.04 0.00 0.05 -0.08 -0.01 0.00 -0.12 0.28 -0.25 -0.05 -0.01 0.04 -0.01 0.04 -0.03 -0.03 -0.18 0.12 -0.06 0.05 0.06 0.06 0.00 0.15 0.05 -0.03 0.00 -0.05 -0.01 -0.06 0.17 -0.02 0.02 0.12 0.03 0.09 -0.27 0.59 0.39 0.03 -0.04 -0.03 -0.00 -0.11 0.01 0.01 -0.03 -0.10 -0.04 -0.02 0.02 0.02 -0.04 -0.08 -0.04 0.00 0.03 -0.04 0.01 0.06 -0.07 -0.00 -0.01 0.01 0.02 0.10 -0.02 -0.00 0.03 0.02 0.04 0.02 -0.09 -0.10 -0.09 0.01 -0.00 0.03 0.03 0.02 0.04 0.18 0.04 -0.10 0.33 0.07 -0.05 -0.02 0.07 -0.05 0.17 -0.02 -0.11 0.06 0.02 -0.03 -0.17 -0.44 0.24 -0.02 -0.00 -0.01 0.01 -0.05 0.01 -0.09 -0.09 -0.03 0.25 -0.33 0.18 0.00 -0.05 -0.05 -0.06 -0.00 0.00 -0.22 0.27 0.15 -0.13 0.06 0.08 -0.09 0.02 0.03 -0.07 0.08 -0.07 0.02 0.03 0.02 0.02 0.02 -0.05 0.08 0.04 -0.06 -0.11 0.03 -0.10 -0.09 0.04 -0.04 -0.03 0.13 -0.01 -0.00 -0.02 -0.07 0.01 -0.04 -0.02 -0.04 -0.02 0.02 -0.01 0.05 -0.04 0.00 -0.04 -0.02 0.03 0.02 -0.02 0.20 0.07 0.07 0.16 -0.30 0.21 0.04 -0.01 -0.01 0.02 0.04 -0.01 -0.25 -0.30 0.16 0.01 -0.03 0.00 -0.03 0.05 -0.03 0.02 -0.07 0.01 -0.10 -0.02 -0.06 0.05 0.13 0.11 0.06 0.05 0.14 0.51 -0.36 -0.16 -0.01 -0.02 0.04 0.03 0.01 -0.01 0.04 -0.02 -0.01 -0.03 -0.08 -0.00 -0.01 -0.07 0.10 -0.03 -0.13 -0.03 -0.00 -0.04 0.08 0.00 -0.04 0.02 0.07 0.00 0.14 -0.02 0.00 -0.00 0.02 0.03 -0.04 0.06 0.02 -0.05 -0.02 0.03 -0.02 -0.01 0.03 -0.02 -0.07 0.01 0.08 -0.21 -0.04 -0.08 0.09 -0.17 0.09 -0.08 -0.03 0.10 0.06 0.13 -0.06 -0.38 -0.47 0.26 0.02 -0.01 0.00 -0.02 -0.02 -0.03 0.00 0.07 -0.04 0.40 -0.25 0.21 -0.04 -0.02 -0.04 -0.08 -0.05 0.02 0.04 -0.01 -0.01 0.06 -0.10 -0.02 0.05 -0.11 -0.01 0.11 -0.09 -0.12 -0.01 0.01 -0.02 -0.03 0.02 -0.05 -0.03 0.06 0.04 0.00 -0.02 0.01 0.04 0.01 0.01 0.01 -0.04 0.01 -0.02 0.01 0.01 0.00 0.01 0.00 -0.09 0.14 -0.03 -0.01 0.00 0.00 0.02 0.02 0.03 -0.10 -0.03 -0.05 0.69 0.22 0.60 0.02 -0.01 -0.04 -0.06 0.01 -0.02 0.01 0.01 -0.00 -0.03 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.04 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.09 0.06 0.01 0.01 -0.01 -0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.02 0.02 0.11 0.00 0.07 0.01 -0.12 -0.05 0.00 0.00 -0.01 -0.08 -0.06 0.08 0.00 0.15 0.02 -0.04 0.02 -0.01 0.08 -0.12 -0.10 0.12 -0.15 -0.49 -0.00 -0.00 0.00 0.03 0.03 0.02 0.01 0.01 0.01 -0.18 -0.00 0.31 0.02 0.00 -0.05 0.03 0.29 -0.06 0.02 -0.01 0.00 -0.16 0.06 -0.08 -0.00 0.01 0.01 -0.04 0.00 -0.03 -0.02 -0.04 0.00 0.29 0.51 0.12 0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.01 0.03 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.08 -0.02 0.10 -0.00 0.00 0.00 0.05 -0.01 0.02 0.01 -0.05 -0.04 0.00 -0.00 0.01 -0.04 -0.03 0.01 -0.15 -0.08 -0.13 0.06 -0.03 0.05 -0.22 0.29 0.29 0.04 -0.05 -0.16 0.00 0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.01 0.01 -0.05 0.00 0.04 0.01 -0.03 0.06 0.02 0.05 0.01 -0.02 0.02 -0.02 0.44 -0.19 0.24 0.00 -0.01 -0.02 0.16 -0.08 0.11 -0.01 -0.01 0.00 0.09 0.17 0.04 0.01 0.01 0.01 0.15 0.21 -0.21 -0.28 -0.20 -0.21 0.00 -0.01 0.01 0.01 -0.11 0.00 -0.03 0.02 -0.13 -0.00 -0.00 -0.01 0.02 0.00 0.11 -0.04 -0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 0.04 -0.01 0.18 -0.06 -0.10 -0.02 -0.02 0.00 -0.02 0.01 -0.21 0.02 -0.01 -0.03 -0.28 -0.29 -0.25 -0.02 0.00 0.01 0.24 0.04 -0.17 -0.24 0.14 0.47 0.06 -0.21 0.14 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.19 0.04 -0.00 -0.02 0.00 0.11 0.17 0.05 0.00 -0.01 -0.01 -0.00 -0.06 0.01 0.01 0.06 0.05 -0.00 0.00 0.01 0.11 0.14 -0.15 0.12 -0.03 0.05 0.01 0.01 0.01 -0.12 0.04 0.05 -0.07 0.11 0.16 0.01 0.02 -0.02 0.05 0.05 0.03 0.05 0.04 0.02 0.04 -0.02 0.04 -0.11 0.24 0.15 -0.02 0.01 -0.17 -0.01 0.01 0.01 0.09 0.09 0.09 -0.01 -0.00 0.01 0.14 0.02 -0.07 0.10 -0.08 -0.13 0.01 -0.11 0.07 -0.03 -0.00 -0.00 0.34 -0.04 0.11 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 -0.00 -0.02 0.00 0.08 0.15 0.04 -0.04 -0.00 -0.01 -0.16 -0.34 0.23 0.44 0.17 0.22 0.00 0.00 0.00 -0.02 -0.15 0.03 -0.05 0.04 -0.17 -0.00 -0.00 0.00 -0.06 -0.00 -0.21 0.07 0.15 0.02 0.01 0.01 -0.00 0.02 0.02 -0.03 0.03 -0.01 0.02 0.20 -0.07 -0.10 -0.07 0.11 0.08 0.04 -0.04 0.23 0.00 0.01 -0.02 -0.12 -0.20 -0.09 0.02 -0.01 -0.04 -0.33 -0.04 0.40 -0.10 0.02 0.28 -0.01 0.40 -0.19 -0.01 0.01 -0.01 0.13 -0.07 0.08 0.00 -0.01 -0.00 0.01 0.20 0.02 0.00 0.02 -0.00 -0.13 -0.18 -0.05 -0.01 -0.01 -0.01 -0.08 -0.14 0.10 0.14 0.13 0.13 0.00 -0.02 0.01 0.01 -0.06 0.00 -0.11 -0.01 0.07 0.01 0.01 0.02 -0.02 0.02 0.06 0.05 -0.02 -0.05 -0.00 0.00 -0.00 0.01 0.01 -0.07 0.09 -0.01 0.07 -0.16 0.06 0.51 0.11 0.16 -0.09 0.01 -0.01 0.03 0.02 -0.01 -0.02 -0.20 0.07 -0.21 0.00 0.00 -0.01 -0.03 -0.00 0.01 -0.10 0.08 0.17 0.10 0.05 0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.13 -0.47 -0.17 -0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.01 -0.09 0.03 0.08 0.08 0.02 0.02 0.00 0.00 0.01 0.12 -0.18 -0.14 -0.16 0.04 -0.07 0.00 0.01 0.00 0.16 -0.02 0.08 -0.18 -0.13 0.13 0.01 0.00 -0.00 -0.02 -0.02 0.07 -0.07 0.05 -0.05 -0.21 0.08 0.14 -0.16 -0.03 0.14 0.01 -0.01 0.02 0.01 -0.02 0.00 -0.02 0.05 -0.03 0.01 0.00 -0.00 -0.04 -0.00 0.07 -0.05 0.09 -0.06 -0.08 0.03 -0.08 -0.02 0.01 -0.02 0.10 -0.12 0.09 0.01 0.01 -0.01 0.07 -0.28 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.02 -0.10 0.03 0.13 0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.58 -0.03 0.41 -0.16 0.39 0.00 -0.00 0.01 0.03 -0.01 -0.05 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.07 -0.05 0.05 -0.03 -0.09 0.03 0.20 0.05 0.00 -0.05 0.01 -0.01 0.03 0.01 0.01 -0.01 0.02 -0.15 0.02 -0.01 -0.02 -0.01 0.03 0.01 0.16 -0.04 0.04 0.06 0.00 0.07 -0.03 0.01 -0.00 0.00 -0.06 0.01 -0.02 -0.00 0.01 -0.00 0.02 -0.22 -0.01 0.00 0.00 -0.00 0.00 -0.03 -0.00 0.02 0.01 0.02 0.12 0.00 -0.10 -0.06 -0.12 -0.09 0.00 0.00 0.00 -0.01 -0.08 0.02 -0.09 0.02 -0.00 0.01 -0.02 0.01 -0.52 0.06 -0.31 0.29 0.55 0.04 0.02 -0.01 -0.01 -0.36 -0.29 0.40 -0.16 0.65 -0.03 -0.03 0.01 -0.05 -0.04 -0.04 0.04 0.14 -0.13 0.18 0.00 -0.00 0.00 -0.03 0.05 -0.03 -0.01 0.01 -0.01 0.07 0.02 -0.01 0.00 0.00 0.01 0.04 -0.03 0.05 0.00 -0.02 0.00 0.07 0.05 -0.03 -0.00 -0.00 -0.00 0.05 0.00 0.04 0.01 0.02 -0.02 0.04 -0.18 0.02 -0.01 0.00 -0.00 0.04 -0.07 -0.03 0.01 0.01 0.01 0.00 0.01 0.00 0.04 -0.10 -0.04 -0.07 0.03 -0.07 0.00 0.00 -0.00 0.07 -0.01 0.01 -0.07 -0.05 0.05 0.00 -0.01 -0.00 -0.11 -0.09 -0.00 0.08 0.15 0.09 0.24 -0.08 0.31 0.11 0.16 -0.09 0.02 -0.02 -0.02 -0.00 0.01 -0.02 0.09 -0.25 0.10 0.00 0.01 0.02 0.01 0.01 -0.05 -0.00 -0.03 0.07 -0.25 -0.11 -0.16 -0.02 -0.01 0.01 0.02 0.05 -0.03 -0.00 0.01 -0.00 -0.15 -0.04 -0.14 0.00 -0.00 -0.00 0.04 0.03 0.01 0.01 -0.01 -0.01 -0.07 0.10 0.06 -0.04 0.04 0.02 0.00 -0.01 0.00 -0.23 0.09 0.29 0.27 -0.02 -0.21 -0.00 0.00 0.00 -0.11 0.04 0.26 0.18 -0.12 -0.28 0.00 0.00 0.00 -0.18 -0.14 -0.19 0.08 0.03 0.08 0.47 -0.16 0.21 0.08 0.21 -0.06 0.12 -0.12 0.08 -0.02 -0.00 0.01 0.04 0.17 0.05 -0.01 -0.00 -0.01 0.06 0.02 0.01 0.09 -0.09 -0.14 0.13 0.02 0.11 -0.01 -0.01 -0.01 0.03 -0.07 0.04 -0.01 -0.00 -0.01 -0.16 0.21 -0.12 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.07 0.21 0.05 -0.09 -0.04 -0.03 -0.00 -0.01 -0.01 0.12 0.17 -0.17 -0.06 -0.05 0.32 -0.00 -0.01 -0.00 0.04 -0.02 -0.22 -0.04 0.12 0.12 -0.02 -0.02 -0.01 0.33 0.25 0.47 -0.09 0.10 -0.05 0.34 -0.11 0.26 0.08 0.07 -0.07 -0.26 0.27 -0.12 -0.01 0.00 -0.00 0.02 0.05 0.02 0.01 -0.01 0.00 -0.08 -0.03 -0.04 0.04 -0.06 -0.03 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.07 -0.02 -0.01 -0.02 0.01 -0.01 0.04 0.02 0.04 0.00 -0.01 -0.01 0.02 -0.10 0.01 -0.01 0.01 0.01 0.21 -0.23 -0.17 -0.05 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.00 -0.11 -0.01 0.17 -0.00 0.00 0.00 0.09 -0.02 -0.01 -0.02 -0.07 -0.02 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.05 0.04 0.05 -0.12 0.04 -0.02 -0.04 0.03 0.04 -0.02 0.02 -0.01 -0.00 0.01 0.00 0.14 -0.19 0.15 -0.01 -0.00 0.01 0.06 -0.00 -0.14 0.01 0.02 -0.08 0.11 -0.06 0.13 0.00 0.00 -0.02 0.05 -0.08 0.06 0.01 0.00 0.00 0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.06 -0.00 0.06 0.03 0.07 0.04 0.02 0.01 -0.02 0.08 -0.03 -0.10 -0.41 0.01 0.47 0.01 -0.00 -0.02 -0.31 0.08 0.49 0.11 -0.10 -0.18 -0.02 -0.02 -0.01 0.15 0.11 0.12 0.35 0.26 0.34 -0.13 0.04 -0.16 0.00 0.12 0.00 -0.18 0.20 -0.08 -0.00 -0.00 0.01 0.02 0.09 0.02 0.01 -0.01 -0.01 -0.11 -0.02 0.11 0.04 0.00 -0.13 0.10 0.12 0.02 -0.02 -0.01 -0.00 0.14 0.04 0.00 0.01 -0.01 0.01 -0.11 0.08 -0.08 0.01 -0.00 0.00 -0.02 -0.05 -0.01 0.02 -0.00 -0.01 -0.07 0.17 0.04 -0.11 -0.02 -0.05 -0.02 -0.01 0.02 0.15 0.09 -0.20 0.25 -0.02 -0.20 0.01 -0.01 -0.02 -0.24 0.05 0.20 -0.11 0.10 0.19 -0.01 -0.01 -0.00 -0.03 -0.02 -0.06 0.28 0.20 0.28 -0.09 0.03 -0.10 -0.04 0.04 0.03 -0.15 0.16 -0.09 0.02 -0.00 -0.01 -0.07 -0.02 -0.08 0.01 -0.01 0.01 0.03 -0.01 -0.05 -0.03 -0.00 0.13 -0.15 -0.06 -0.11 -0.01 -0.00 -0.02 0.08 -0.02 0.02 -0.00 -0.00 0.00 0.12 -0.03 0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.18 0.06 -0.04 -0.07 -0.06 0.02 0.01 -0.03 -0.32 -0.03 0.42 -0.26 0.01 0.30 -0.01 0.00 0.01 0.17 -0.04 -0.24 -0.10 0.06 0.15 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.18 -0.11 -0.18 0.04 -0.01 0.04 0.01 -0.01 -0.01 0.07 -0.08 0.04 0.01 0.00 0.00 0.01 0.09 -0.01 0.01 -0.00 -0.01 0.04 0.01 0.07 0.08 -0.06 -0.07 0.01 0.03 -0.02 0.00 0.00 0.01 -0.03 -0.02 0.02 0.00 -0.00 -0.00 -0.12 0.04 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.10 -0.02 0.02 0.07 0.05 0.00 -0.00 -0.02 -0.28 0.03 0.34 0.02 -0.01 0.03 0.02 -0.01 -0.04 -0.26 0.06 0.31 -0.42 0.10 0.52 -0.01 0.00 0.00 0.02 0.03 -0.14 0.24 0.02 0.22 0.23 -0.08 0.16 -0.01 -0.10 -0.01 0.16 -0.18 0.08 -0.01 0.00 0.00 0.04 0.02 0.04 -0.01 0.00 -0.01 0.03 0.01 0.03 0.04 -0.04 -0.06 0.06 0.01 0.04 0.00 -0.01 -0.01 -0.08 0.08 -0.09 -0.04 0.01 -0.02 0.57 -0.16 0.49 -0.01 0.00 -0.00 -0.01 0.04 -0.00 -0.01 0.01 -0.02 0.02 -0.12 -0.02 0.08 -0.02 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.02 0.08 -0.00 -0.10 0.01 -0.00 -0.01 -0.09 0.03 0.15 -0.08 -0.01 0.08 0.03 0.01 0.01 -0.35 -0.27 -0.21 -0.20 0.00 -0.17 0.14 -0.04 0.11 -0.07 -0.17 0.05 -0.43 0.48 -0.22 -0.00 0.00 0.00 -0.00 0.06 -0.00 0.01 -0.01 0.00 -0.12 -0.04 0.02 0.02 -0.02 -0.04 -0.00 0.06 -0.04 0.01 0.00 0.00 -0.07 0.02 -0.03 -0.01 0.01 -0.01 0.14 -0.04 0.12 0.03 -0.00 0.01 -0.03 -0.08 -0.01 -0.00 -0.01 -0.01 -0.14 0.10 0.12 0.10 0.02 0.04 -0.00 0.00 0.01 0.06 -0.04 -0.07 0.02 0.01 -0.07 0.00 -0.00 -0.00 -0.08 0.02 0.07 -0.02 0.03 0.04 -0.00 0.01 0.00 -0.05 -0.03 -0.07 0.03 -0.00 0.03 0.00 -0.01 -0.07 0.06 0.10 -0.05 0.03 -0.03 -0.00 0.01 -0.02 0.01 -0.28 0.56 -0.32 0.01 0.00 0.01 0.04 0.01 -0.02 0.02 -0.03 -0.01 -0.42 -0.14 -0.31 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.08 0.02 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 0.00 -0.00 0.10 -0.13 -0.07 -0.02 0.02 0.01 0.01 0.01 0.01 0.09 -0.03 -0.09 -0.10 0.02 0.07 0.01 -0.02 0.01 -0.21 0.03 0.17 0.14 0.02 -0.12 -0.00 0.02 0.02 -0.24 -0.16 -0.25 0.04 0.00 0.05 -0.17 0.04 -0.16 0.30 0.46 -0.24 -0.10 0.11 -0.05 0.00 0.00 -0.00 0.07 -0.15 0.09 0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.01 0.02 -0.01 0.07 0.03 0.05 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.04 -0.00 0.05 0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.01 0.32 -0.40 -0.25 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.08 -0.01 0.05 -0.02 0.02 -0.00 0.01 -0.00 0.07 -0.01 -0.02 -0.06 -0.04 0.04 0.01 -0.01 -0.01 0.10 0.06 0.23 -0.23 -0.06 -0.22 -0.09 0.02 -0.15 0.32 0.44 -0.25 0.03 -0.04 0.02 -0.00 0.00 0.00 0.02 -0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.02 -0.11 -0.03 -0.08 -0.00 -0.01 0.01 -0.07 -0.02 -0.00 -0.01 -0.01 0.01 0.24 -0.04 0.23 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.01 -0.01 -0.31 0.35 0.23 0.09 -0.00 0.01 0.00 -0.00 0.00 0.05 0.05 -0.06 0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.03 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.01 -0.03 -0.01 0.00 -0.05 0.07 0.10 -0.06 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.19 0.35 -0.23 -0.02 -0.00 -0.01 -0.03 -0.01 -0.03 -0.00 -0.02 0.06 0.50 0.14 0.39 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.04 0.03 0.05 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 -0.04 0.04 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.26 0.06 0.30 0.10 -0.03 -0.03 0.00 -0.01 0.01 -0.09 0.01 0.07 0.24 -0.03 -0.27 -0.00 -0.01 0.01 0.06 0.05 -0.10 -0.04 0.10 -0.02 -0.09 0.03 0.08 -0.28 0.42 0.45 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.18 0.16 0.13 -0.00 -0.00 0.00 0.02 0.00 -0.02 -0.10 0.06 0.18 -0.00 0.04 -0.01 0.04 -0.03 -0.01 -0.44 0.17 -0.24 0.01 -0.01 -0.01 -0.01 0.12 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.07 0.11 -0.11 0.10 0.05 0.06 0.01 -0.01 0.00 -0.00 0.12 -0.00 -0.09 0.02 -0.07 -0.00 -0.00 -0.00 0.03 -0.00 0.04 0.01 0.05 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.04 -0.01 0.07 -0.02 -0.10 -0.14 0.21 0.22 0.04 -0.04 -0.12 0.01 0.02 0.03 -0.30 -0.27 -0.21 -0.00 -0.01 0.01 0.06 0.00 -0.08 0.17 -0.09 -0.30 -0.01 0.11 -0.04 0.02 -0.02 -0.01 -0.22 0.08 -0.12 -0.00 0.01 0.01 -0.03 -0.12 -0.04 0.00 0.01 0.01 -0.07 -0.08 -0.03 0.03 0.03 -0.01 -0.18 -0.31 0.31 -0.30 -0.13 -0.17 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.07 0.01 -0.09 -0.03 -0.11 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.04 0.07 0.07 -0.19 0.17 0.53 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.01 0.02 -0.03 -0.23 -0.01 0.29 0.02 -0.01 -0.03 0.03 -0.44 0.15 0.01 -0.01 -0.00 -0.07 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.04 0.29 0.36 0.12 0.01 0.01 -0.00 -0.06 -0.10 0.10 -0.09 -0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.03 -0.01 0.00 0.01 -0.01 -0.06 -0.05 0.09 0.03 -0.10 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.05 0.02 -0.02 -0.06 -0.01 -0.03 -0.04 0.36 0.33 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.11 0.36 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 0.03 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.03 0.03 -0.01 -0.21 -0.35 0.36 -0.34 -0.15 -0.19 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.04 0.01 -0.03 0.00 -0.00 -0.00 -0.04 0.01 -0.02 -0.03 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.15 0.12 0.44 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.03 0.28 0.01 -0.38 -0.01 0.00 0.01 -0.01 0.59 -0.18 -0.00 0.00 0.00 0.03 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.24 0.29 0.10 0.00 0.00 -0.00 -0.02 -0.03 0.03 -0.03 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.07 -0.01 -0.03 0.01 -0.06 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.00 0.03 0.01 -0.00 -0.04 0.04 0.32 0.23 -0.51 -0.30 0.52 -0.14 0.04 -0.01 -0.05 0.05 -0.05 -0.07 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.04 0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.04 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.04 0.05 -0.04 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 0.01 0.02 0.01 0.01 -0.23 0.04 -0.18 -0.11 -0.26 -0.03 0.00 -0.02 0.01 0.12 0.09 -0.19 -0.11 0.19 -0.06 0.15 -0.04 -0.20 0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.04 -0.24 -0.05 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.04 -0.11 0.08 -0.08 -0.03 -0.04 -0.00 0.01 -0.00 0.00 -0.07 -0.00 0.06 -0.02 0.05 -0.04 -0.03 -0.03 0.47 -0.07 0.38 0.22 0.54 0.07 0.00 -0.01 0.01 0.05 0.03 -0.08 -0.05 0.08 -0.03 -0.34 0.10 0.44 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.09 -0.04 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.03 -0.01 -0.06 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.09 0.54 0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.09 0.10 -0.10 -0.04 -0.05 -0.02 0.03 -0.01 0.01 -0.36 -0.00 0.28 -0.08 0.21 -0.01 -0.01 -0.00 0.11 -0.02 0.07 0.05 0.11 0.01 0.00 -0.01 0.01 0.05 0.03 -0.08 -0.05 0.08 -0.02 -0.17 0.05 0.23 0.04 -0.11 -0.08 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.10 -0.10 -0.07 0.00 0.00 -0.00 -0.04 -0.00 0.06 0.05 -0.02 -0.11 0.01 -0.09 0.03 -0.01 0.01 0.00 0.08 -0.02 0.04 0.01 -0.02 -0.02 0.05 0.28 0.07 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.06 0.06 -0.06 -0.02 -0.03 0.03 -0.04 0.02 -0.02 0.57 0.01 -0.46 0.14 -0.34 -0.01 -0.01 -0.00 0.12 -0.02 0.08 0.06 0.13 0.01 -0.00 0.01 -0.00 0.11 -0.13 -0.00 -0.08 -0.01 0.09 -0.01 -0.02 0.00 -0.14 0.03 -0.12 -0.07 -0.07 -0.00 -0.00 0.00 0.01 0.08 -0.01 -0.09 0.01 -0.00 -0.02 0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.23 0.09 0.27 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 0.06 0.01 -0.07 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.04 -0.01 -0.03 0.63 0.15 0.56 -0.00 0.03 -0.06 0.00 -0.00 0.00 -0.04 -0.00 -0.03 0.01 0.05 0.01 -0.00 -0.01 -0.00 0.02 0.09 -0.01 0.03 -0.02 0.03 -0.00 -0.00 0.00 -0.03 0.04 0.00 0.04 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.11 -0.10 -0.00 -0.00 0.00 0.00 0.07 -0.01 -0.08 0.04 -0.01 -0.04 0.02 -0.07 -0.01 -0.01 -0.00 -0.00 -0.55 0.21 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.03 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 -0.29 -0.07 -0.26 0.00 -0.02 0.03 0.00 -0.01 0.00 -0.08 -0.01 -0.06 0.02 0.11 0.02 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.06 -0.03 0.05 -0.00 0.00 0.00 0.03 -0.04 0.00 0.04 0.01 -0.05 0.04 0.12 -0.00 0.69 -0.14 0.60 -0.04 -0.03 -0.00 0.01 -0.00 -0.01 -0.13 0.02 0.14 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.08 0.03 0.09 -0.04 0.01 -0.04 0.00 -0.04 -0.07 0.00 -0.01 -0.00 -0.07 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.14 0.03 0.12 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.08 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.02 -0.00 0.02 0.02 0.05 -0.00 -0.16 0.03 -0.14 -0.04 -0.04 -0.00 0.04 -0.01 -0.05 -0.62 0.10 0.70 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.07 0.04 0.01 -0.08 0.03 0.09 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.04 0.01 0.04 0.01 0.00 0.01 0.01 -0.02 -0.14 0.01 -0.08 0.05 -0.07 0.02 -0.02 0.00 -0.30 0.38 0.01 0.03 -0.00 -0.03 0.00 0.01 0.00 0.01 -0.00 0.01 0.60 0.58 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.04 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.10 0.05 0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.04 -0.04 -0.00 -0.05 -0.01 0.07 -0.01 -0.00 -0.00 0.09 0.02 0.09 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.09 -0.05 0.07 0.02 -0.04 0.01 -0.51 0.65 0.01 0.13 0.01 -0.14 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.35 -0.33 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.11 0.02 0.10 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.07 0.04 -0.06 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.04 0.10 -0.01 -0.06 0.01 -0.05 -0.05 -0.05 -0.00 0.01 -0.00 -0.01 -0.11 0.01 0.11 -0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.02 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.27 -0.04 0.31 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 0.00 0.00 -0.02 -0.04 -0.01 0.13 0.79 -0.06 0.23 -0.15 0.21 -0.03 0.00 0.02 0.07 -0.10 0.01 0.33 0.07 -0.40 0.02 0.07 -0.00 0.01 -0.01 0.01 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.07 -0.03 -0.08 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -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 0.04 0.01 0.03 -0.00 0.00 -0.00 0.00 -0.05 0.00 -0.19 -0.03 -0.15 0.16 0.76 0.14 0.00 -0.00 0.00 0.00 0.01 0.00 -0.05 0.03 -0.05 0.02 -0.00 -0.02 -0.04 0.06 -0.01 -0.23 -0.05 0.27 0.12 0.33 -0.01 -0.06 0.01 -0.06 0.03 0.03 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.44 -0.07 0.50 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.03 0.01 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.17 -0.01 -0.13 0.02 0.06 0.01 0.02 -0.00 0.02 -0.02 -0.18 0.02 -0.30 0.18 -0.27 0.03 -0.00 -0.03 -0.07 0.10 -0.01 -0.39 -0.08 0.46 0.05 0.16 0.01 0.08 -0.02 0.07 -0.07 -0.07 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.04 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 -0.03 -0.09 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.19 0.02 -0.22 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.01 -0.05 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.32 -0.03 -0.25 0.07 0.33 0.06 -0.02 0.01 -0.02 -0.02 -0.04 -0.00 0.28 -0.16 0.25 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.19 -0.04 0.22 -0.11 -0.31 0.01 0.09 -0.02 0.08 0.06 0.05 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.03 0.01 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.20 0.04 -0.22 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 -0.07 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.17 0.03 0.02 -0.05 0.03 0.09 0.47 -0.02 -0.45 0.24 -0.40 -0.01 0.00 0.01 0.03 -0.05 0.00 0.18 0.04 -0.21 0.15 0.46 0.01 -0.07 0.01 -0.06 0.03 0.03 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 0.01 -0.01 -0.01 -0.02 -0.03 0.01 0.21 0.02 -0.24 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.01 -0.01 0.03 0.03 0.03 -0.45 -0.01 -0.35 -0.07 -0.40 -0.06 0.01 -0.02 0.01 0.04 0.19 -0.01 -0.13 0.07 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 0.05 0.22 0.65 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.08 -0.01 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.01 -0.03 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.04 0.01 0.17 0.01 -0.20 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.01 -0.03 0.49 0.02 0.38 0.02 0.18 0.02 0.00 -0.01 0.00 0.01 0.07 -0.00 -0.06 0.03 -0.06 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 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 0.00 -0.19 0.85 -0.08 0.00 0.00 0.00 -0.03 -0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 0.23 -0.03 -0.42 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.11 0.46 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.05 -0.42 0.05 0.76 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 -0.00 -0.01 0.00 0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.05 -0.18 0.56 0.80 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.03 -0.02 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.80 0.55 0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.05 0.05 0.03 0.02 -0.15 -0.58 0.79 -0.00 0.00 -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 -0.00 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 2269.51257 2758.80575 3102.28632 0.99993 -0.00406 -0.01124 0.0041 0.99998 0.00372 0.01123 -0.00376 0.99993 asymmetric 1 0.03816 0.03140 0.02792 0.79521 0.65417 0.58175 580813.5 45.77 76.30 82.24 86.84 90.86 99.61 110.45 148.30 240.97 250.03 252.59 266.72 278.77 281.77 290.38 295.99 318.04 330.43 339.20 348.37 356.04 363.30 374.16 378.21 391.35 441.57 594.29 601.46 638.40 653.02 677.93 744.15 786.43 804.67 829.02 862.10 902.78 929.11 951.63 1005.67 1011.16 1017.11 1034.57 1100.77 1193.79 1213.50 1280.46 1307.38 2302.22 2308.92 2311.09 2312.80 2331.17 2361.57 2363.36 2373.42 2381.39 4701.00 4709.04 4765.36 4774.83 4906.52 4981.82 5034.97 5052.74 5069.84 5089.13 5095.99 5106.85 5132.85 5506.93 5509.45 5514.02 5517.54 5519.15 0.221220 0.243477 0.244421 0.171672 -688.109217 -688.086960 -688.086016 -688.158765 152.784 76.057 153.113 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.341 151.006 70.096 80.614 1 0.594 1.983 5.713 2 0.596 1.976 4.701 3 0.596 1.975 4.553 4 0.597 1.973 4.446 5 0.597 1.972 4.356 6 0.598 1.969 4.175 7 0.599 1.965 3.972 8 0.605 1.947 3.395 9 0.624 1.882 2.464 10 0.627 1.875 2.394 11 0.628 1.872 2.375 12 0.631 1.860 2.274 13 0.635 1.849 2.192 14 0.636 1.846 2.172 15 0.639 1.837 2.116 16 0.640 1.832 2.081 17 0.648 1.809 1.950 18 0.652 1.796 1.882 19 0.655 1.786 1.835 20 0.658 1.776 1.787 21 0.661 1.767 1.749 22 0.664 1.759 1.713 23 0.668 1.746 1.661 24 0.670 1.741 1.643 25 0.675 1.725 1.583 26 0.697 1.661 1.379 27 0.777 1.442 0.916 28 0.781 1.431 0.899 29 0.803 1.375 0.815 30 0.812 1.352 0.784 31 0.828 1.314 0.734 32 0.872 1.212 0.616 33 0.902 1.147 0.551 34 0.915 1.119 0.525 35 0.933 1.083 0.492 36 0.957 1.034 0.451 0.108790e-78 -78.963411 -181.819974 0.617604e+23 22.790710 52.477550 0.850093e-93 -93.070534 -214.302823 1 0.650744e+01 0.813410 1.872946 2 0.389713e+01 0.590745 1.360240 3 0.361371e+01 0.557954 1.284736 4 0.342133e+01 0.534195 1.230030 5 0.326885e+01 0.514395 1.184439 6 0.297937e+01 0.474125 1.091712 7 0.268410e+01 0.428799 0.987345 8 0.198994e+01 0.298839 0.688103 9 0.120425e+01 0.080718 0.185861 10 0.115824e+01 0.063799 0.146904 11 0.114579e+01 0.059105 0.136094 12 0.108140e+01 0.033986 0.078256 13 0.103152e+01 0.013479 0.031037 14 0.101977e+01 0.008502 0.019577 15 0.987273e+00 -0.005563 -0.012809 16 0.967107e+00 -0.014526 -0.033446 17 0.894455e+00 -0.048442 -0.111541 18 0.857739e+00 -0.066645 -0.153455 19 0.833307e+00 -0.079195 -0.182353 20 0.809017e+00 -0.092042 -0.211935 21 0.789646e+00 -0.102568 -0.236171 22 0.772023e+00 -0.112370 -0.258741 23 0.746862e+00 -0.126760 -0.291875 24 0.737846e+00 -0.132034 -0.304021 25 0.709784e+00 -0.148874 -0.342794 26 0.617232e+00 -0.209551 -0.482510 27 0.427351e+00 -0.369215 -0.850148 28 0.420665e+00 -0.376064 -0.865920 29 0.388454e+00 -0.410660 -0.945580 30 0.376645e+00 -0.424068 -0.976453 31 0.357623e+00 -0.446574 -1.028275 32 0.312885e+00 -0.504616 -1.161921 33 0.288044e+00 -0.540541 -1.244642 34 0.278094e+00 -0.555808 -1.279795 35 0.265466e+00 -0.575991 -1.326269 36 0.249409e+00 -0.603087 -1.388660 0.482601e+09 8.683588 19.994701 1 0.702662e+01 0.846746 1.949705 2 0.442907e+01 0.646313 1.488190 3 0.414814e+01 0.617853 1.422660 4 0.395767e+01 0.597440 1.375657 5 0.380687e+01 0.580568 1.336808 6 0.352103e+01 0.546670 1.258755 7 0.323027e+01 0.509239 1.172566 8 0.255179e+01 0.406845 0.936796 9 0.180393e+01 0.256219 0.589967 10 0.176156e+01 0.245897 0.566198 11 0.175013e+01 0.243071 0.559692 12 0.169140e+01 0.228245 0.525554 13 0.164632e+01 0.216513 0.498540 14 0.163575e+01 0.213717 0.492102 15 0.160666e+01 0.205925 0.474160 16 0.158871e+01 0.201045 0.462924 17 0.152472e+01 0.183190 0.421810 18 0.149283e+01 0.174011 0.400675 19 0.147180e+01 0.167850 0.386488 20 0.145106e+01 0.161684 0.372292 21 0.143463e+01 0.156741 0.360910 22 0.141979e+01 0.152225 0.350511 23 0.139878e+01 0.145749 0.335599 24 0.139130e+01 0.143421 0.330239 25 0.136821e+01 0.136154 0.313505 26 0.129434e+01 0.112048 0.258001 27 0.115775e+01 0.063613 0.146475 28 0.115342e+01 0.061988 0.142732 29 0.113316e+01 0.054293 0.125014 30 0.112599e+01 0.051534 0.118661 31 0.111473e+01 0.047170 0.108613 32 0.108983e+01 0.037358 0.086020 33 0.107703e+01 0.032230 0.074212 34 0.107213e+01 0.030249 0.069650 35 0.106610e+01 0.027799 0.064010 36 0.105875e+01 0.024795 0.057092 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.157766e+07 6.198013 14.271453 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6219 -2.2156 -1.8759 2.9690 -63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198 -3.1308 3.4963 -0.3655 -1.4594 -7.6745 0.9198 -25.4020 -45.0294 3.7880 3.7076 -56.3989 -35.6209 7.1125 58.5606 -3.3312 -8.2584 -1141.4919 -784.8290 -631.9837 90.0907 -97.7577 -55.8789 -6.6648 -25.3095 1.6047 -353.2287 -299.2266 -220.8808 26.6027 -4.0686 -24.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.330437 8.641E-10 1.605E-5 0.2212202 0.2434766 -688.0869604 -688.0860162 -688.1587653 -2.5115234,3.3064034,-0.79488,-0.8880998,-4.7934668,-2.7610529 C01[X(H18O9)] 0.3450547 1.0755434 0.2975911 -1.0257167 -0.0945288 -0.1479507 -0.0833761 -1.0892294 0.1031709 -0.1449359 0.106893 -1.1647716 0.4470283 -0.1612879 0.1158306 -0.2075928 0.7963307 -0.2027824 0.1479467 -0.2211035 0.5173387 0.4505381 0.0903599 -0.1701005 0.1198949 0.4307066 -0.1369379 -0.1926552 -0.1076537 0.7729191 0.4543682 -0.1596327 -0.053161 -0.1309423 0.6988647 0.1440882 -0.0511655 0.1963832 0.4728921 0.8993952 0.1366943 0.2952659 0.156583 0.3894896 0.1484888 0.2895091 0.1336344 0.571556 0.4069641 -0.0887447 -0.0823493 -0.0738917 0.4757533 0.2493245 -0.0675495 0.2662504 0.90953 -1.0188257 0.072416 0.0983536 0.0660028 -0.9229749 0.1096031 0.064761 0.0722732 -1.1288077 0.5000538 0.0504545 -0.2436284 0.0412913 0.434364 -0.2367314 -0.2503168 -0.2592749 0.9178376 -0.9182195 -0.1427653 -0.0571629 -0.1111 -0.9719307 0.0956564 -0.0669255 0.1035508 -1.2206549 0.3360165 0.067645 0.0348342 0.0183253 0.3750803 0.0060945 0.0560293 -0.0279201 0.3767018 0.3872588 -0.0605972 -0.0364316 -0.0461121 0.3268619 -0.072376 0.0006798 -0.0110582 0.3750888 0.4125297 0.1623172 -0.103974 0.1812566 0.7177775 -0.3921239 -0.1060653 -0.3649398 0.7650949 -1.141696 -0.034656 -0.0089888 -0.0043528 -0.8895493 -0.1503295 -0.0301875 -0.1791673 -1.0492233 0.3996362 0.0218102 -0.0226397 -0.0267425 0.3205314 0.036424 0.0016397 0.0746563 0.3677903 -1.1430606 -0.0063241 -0.033321 -0.0207256 -0.8956947 -0.0785049 -0.0431173 -0.092034 -1.1196735 0.5101559 0.076341 -0.1764983 0.0465093 0.3940976 -0.1075187 -0.1695843 -0.1536531 0.7611125 -0.8403279 0.2253279 -0.0483688 0.250659 -0.9282012 -0.0457392 -0.0406232 -0.0207108 -1.1150804 0.375255 -0.0546657 0.0430438 -0.0794139 0.3148139 0.0332482 0.018862 -0.0180588 0.3979129 -1.0441587 -0.0853843 -0.1139786 -0.107051 -1.0652539 -0.0008772 -0.1539986 0.0045625 -0.9983972 0.8396826 0.2354015 0.3711944 0.2178059 0.489344 0.107412 0.343682 0.0991317 0.5664566 0.3629162 0.0004567 0.0152557 0.0294176 0.3960849 -0.0452546 0.0762427 -0.0474711 0.3243284 -0.9269599 -0.1173882 0.0349425 -0.1132158 -1.1390529 0.0483867 0.0289093 0.0313068 -1.1048751 0.666538 0.1098243 0.1771139 0.1555722 0.399069 0.083143 0.1999795 0.055003 0.5587852 0.418392 -0.0892157 -0.0525811 -0.1347876 0.8036037 0.1396906 -0.0738784 0.1747201 0.4414643 -1.1104822 0.0864709 0.1030752 0.0990758 -1.0142971 0.1065412 0.1026194 0.122615 -1.0789747 0.4747788 -0.210058 -0.1170789 -0.1728012 0.765375 0.1375584 -0.0859293 0.1172212 0.4339632 0.8279396 -0.030271 0.1793039 -0.0702882 0.3880362 -0.0796548 0.1460718 -0.055156 0.4496861 97.8462893|-0.113237|98.6734337|-0.0592826|-0.1320287|101.7305523 0.000007933 0.000013704 0.000035223 -0.000001253 -0.000009692 -0.000008987 0.000007056 -0.000003730 -0.000007009 0.000000791 -0.000012101 -0.000008284 0.000035514 0.000008230 0.000015858 -0.000006784 0.000009036 -0.000021078 -0.000007003 0.000009524 0.000020343 0.000010651 0.000015561 -0.000035315 -0.000003664 -0.000010696 -0.000012903 -0.000006463 -0.000004996 0.000007517 -0.000005104 0.000000750 -0.000007504 -0.000012354 -0.000010375 0.000005594 -0.000012396 -0.000000877 -0.000045238 -0.000005204 -0.000011962 0.000021739 -0.000023937 -0.000016218 0.000034229 0.000037530 0.000026324 -0.000033290 0.000002550 -0.000010767 0.000025158 0.000004091 -0.000005845 0.000000341 -0.000014054 0.000017793 -0.000019926 0.000006285 0.000004932 -0.000017602 0.000006231 -0.000029232 0.000017121 0.000019064 0.000015369 -0.000013178 -0.000004759 -0.000007844 0.000007484 -0.000000146 0.000005862 0.000008429 -0.000020158 0.000001964 0.000019056 -0.000019527 0.000004753 0.000014278 0.000005111 0.000000534 -0.000002055 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0066;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0067;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; 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 CONF104 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 45 611.2588337094 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) -0.0259774659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981935 0.000000 0.978763 1.557944 0.000000 4.402664 4.831729 3.860404 0.000000 3.053184 3.601570 2.213309 2.171760 0.000000 3.092509 2.197991 3.291404 5.380520 4.660716 0.000000 5.319477 5.427728 4.829659 1.857189 3.467528 5.200477 0.000000 4.961125 4.985300 4.638454 2.198583 3.699839 4.642213 0.988104 0.000000 4.081863 3.444599 3.986205 4.643003 4.507442 1.767384 3.920174 3.385799 0.000000 4.997653 4.297538 4.901852 5.407224 5.366524 2.352024 4.431031 3.928765 0.965347 0.000000 6.266977 6.364084 5.791810 2.560657 4.352670 6.015357 0.964726 1.565417 4.604712 4.982311 0.000000 4.044912 3.558525 3.713529 4.086201 3.860192 2.313867 3.375379 3.070625 0.990106 1.562029 4.105325 0.000000 2.804923 3.225352 1.839094 3.047962 0.988424 4.256150 4.038744 4.232657 4.295939 5.120604 4.950693 3.621385 0.000000 3.447075 3.937094 2.485036 3.641801 1.562125 5.077736 4.737678 5.053935 5.176248 5.958321 5.595007 4.454003 0.965054 0.000000 3.939703 4.539099 3.412058 0.977761 1.762231 5.486266 2.813964 3.023284 5.054668 5.904058 3.533314 4.538730 2.738572 3.244620 0.000000 3.396648 3.994862 3.093113 1.540197 2.130843 5.027092 3.085416 2.971946 4.757961 5.653018 3.845544 4.420852 2.989132 3.643594 0.979145 0.000000 2.782193 1.801195 3.170495 5.901162 4.925533 0.983744 5.965044 5.416414 2.747537 3.308539 6.822775 3.212874 4.447116 5.189216 5.855322 5.338626 0.000000 3.238617 2.311606 3.821041 6.402604 5.616983 1.547217 6.432180 5.768378 3.172105 3.649038 7.249277 3.831247 5.239508 6.013979 6.353524 5.723727 0.965076 0.000000 2.719861 3.146504 2.977011 3.130140 3.329556 4.201020 4.056189 3.491486 4.327384 5.238272 4.821988 4.377613 3.838251 4.638887 2.801491 1.839760 4.367918 4.482308 0.000000 1.737641 2.224369 2.118898 3.490360 3.048263 3.622172 4.448427 3.944822 4.078511 5.025984 5.310934 4.118901 3.330584 4.118627 3.072100 2.227808 3.638054 3.835457 0.990057 0.000000 3.205053 3.672288 3.637250 3.907987 4.139975 4.853379 4.889404 4.292940 5.129340 6.015868 5.585791 5.272442 4.657177 5.393090 3.492550 2.517751 4.900939 4.866217 0.964801 1.565564 0.000000 4.444542 4.279700 3.760745 3.359246 3.017644 3.753854 2.812823 3.049595 2.725360 3.180959 3.545537 1.741081 2.807029 3.441329 3.859079 4.123227 4.476524 5.242590 4.779872 4.561990 5.743388 0.000000 4.720654 4.661680 4.075088 2.672528 2.975206 4.223659 1.854763 2.222326 2.998485 3.477156 2.572375 2.124710 3.086962 3.761372 3.354889 3.669628 4.992863 5.660560 4.490620 4.476155 5.445060 0.978170 0.000000 3.760384 3.742470 2.966205 3.082156 2.180480 3.722070 3.118240 3.361309 3.118796 3.756549 3.965634 2.212128 1.840873 2.479317 3.350267 3.635358 4.272951 5.093322 4.378986 4.045381 5.328356 0.979218 1.540380 0.000000 4.407761 4.254743 4.436801 3.343059 4.346875 3.749467 2.736916 1.763824 2.812414 3.410236 3.258227 3.031775 4.739845 5.679625 3.826683 3.308090 4.459048 4.551918 2.800577 3.253614 3.454278 3.855969 3.364871 4.079796 0.000000 3.691918 3.686567 3.803390 3.061399 3.867351 3.689569 3.044392 2.183802 3.174326 3.941015 3.700037 3.350043 4.312213 5.241680 3.307567 2.610545 4.226425 4.312488 1.826607 2.347601 2.490130 4.058206 3.631565 4.045107 0.979597 0.000000 4.131754 3.792715 4.142703 3.710606 4.303129 2.904829 3.002466 2.140373 1.844641 2.459630 3.616954 2.192801 4.494481 5.449838 4.181107 3.722113 3.709720 3.869156 3.175012 3.343882 3.910460 3.339759 3.061798 3.635178 0.978767 1.550733 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:1.7422,1.9167,.0984;2.3318,1.1315,.1013;1.1175,1.772,.8378;-2.4749,.6589,-.0329;-1.0305,1.5492,1.3227;2.6275,-1.0461,.0556;-2.5671,-1.1928,-.1416;-1.9136,-1.2925,-.876;1.234,-2.1331,.046;1.4353,-3.0712,.1518;-3.333,-1.7285,-.3805;.6027,-1.9052,.7739;-.2905,1.3978,1.9602;-.483,1.9458,2.7309;-2.1826,1.5917,-.0102;-1.5376,1.6526,-.7444;3.3358,-.3639,.0831;3.7902,-.4389,-.765;-.0899,1.5137,-1.8711;.6374,1.6963,-1.2246;.0718,2.0846,-2.6318;-.6303,-1.3877,1.8889;-1.3981,-1.4029,1.2829;-.4656,-.4333,2.0333;-.5253,-1.2513,-1.9632;-.3368,-.2911,-2.0073;.1492,-1.6093,-1.351; 0.7952109 0.6541748 0.5817455 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= 2.36D-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 -688.330436959654 -688.330436960 1 6.859645163912e+02 -2.849919815557e+03 8.643820882219e+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. PT65.500S Sat Oct 1 06:25:00 2022 -19.12947 -19.12854 -19.12767 -19.12719 -19.12225 -19.11598 -19.11550 -19.11404 -19.11256 -1.02850 -1.02093 -1.01746 -1.01662 -1.00871 -1.00166 -1.00006 -0.99409 -0.98983 -0.54375 -0.53967 -0.53881 -0.53686 -0.53097 -0.52420 -0.52271 -0.52121 -0.52000 -0.44293 -0.43050 -0.41630 -0.41007 -0.40483 -0.38991 -0.38626 -0.38435 -0.36493 -0.32995 -0.32721 -0.32706 -0.32681 -0.32170 -0.31842 -0.31781 -0.31658 -0.31522 0.00482 0.04122 0.04698 0.05123 0.07334 0.09141 0.09361 0.10027 0.10451 0.11772 0.12429 0.13077 0.13918 0.14234 0.14992 0.15329 0.16031 0.16966 0.17561 0.18466 0.18917 0.19871 0.20366 0.20865 0.21276 0.22039 0.22723 0.23160 0.23652 0.24194 0.25260 0.25620 0.25950 0.26568 0.26736 0.27053 0.27960 0.28161 0.28229 0.28892 0.29369 0.29898 0.30314 0.30523 0.32560 0.34213 0.36876 0.43726 0.45461 0.46323 0.46651 0.47319 0.48461 0.49411 0.50974 0.52241 0.53526 0.55605 0.56222 0.56832 0.57144 0.58350 0.59240 0.59738 0.61546 0.62405 0.62657 0.63747 0.64628 0.67090 0.67633 0.68288 0.93328 0.94465 0.95343 0.96696 0.97051 0.99052 1.00242 1.00657 1.01155 1.01941 1.02984 1.03702 1.05137 1.05525 1.05686 1.06610 1.07271 1.08026 1.08264 1.09528 1.10556 1.11086 1.12022 1.12944 1.13280 1.14783 1.16888 1.21230 1.22263 1.24859 1.27542 1.28566 1.28876 1.30002 1.30868 1.31517 1.32651 1.33071 1.34657 1.35802 1.38402 1.39684 1.40881 1.42791 1.43425 1.44195 1.45124 1.47448 1.48364 1.48818 1.50063 1.52348 1.54936 1.56310 1.57340 1.58173 1.60978 1.61399 1.63577 1.64079 1.68447 1.69467 1.70368 1.71919 1.73206 1.75923 1.77312 1.80113 1.81934 1.82475 1.84045 1.84440 2.02374 2.03911 2.04389 2.05247 2.05543 2.18889 2.22456 2.25597 2.29546 2.29969 2.31613 2.34486 2.35083 2.37211 2.40152 2.41775 2.44202 2.46734 2.52876 2.54761 2.56794 2.57499 2.60566 2.68635 2.69150 2.69951 2.70993 2.72471 2.73678 2.76924 2.78532 2.79485 2.80829 2.82895 2.84419 2.86857 3.06352 3.07277 3.07546 3.08732 3.09209 3.10360 3.11252 3.11381 3.11802 3.12318 3.14813 3.15059 3.16367 3.16616 3.16989 3.17584 3.20298 3.21261 3.28746 3.30408 3.31253 3.31862 3.32699 3.33631 3.35008 3.37717 3.39290 3.67960 3.69904 3.70650 3.71194 3.72545 3.73490 3.74485 3.75274 3.75308 3.89847 3.91763 3.92173 3.92704 3.93217 3.94207 3.94686 3.95570 3.96092 5.00507 5.01617 5.02069 5.02577 5.03250 5.04177 5.05828 5.06280 5.08184 5.36415 5.38416 5.40582 5.43142 5.44235 5.46513 5.47879 5.49539 5.50965 5.65523 5.65868 5.66113 5.68317 5.68435 5.69653 5.71226 5.73357 5.77323 49.88062 49.91396 49.91853 49.92050 49.92251 49.93222 49.93726 49.94969 49.97575 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 -0.766997 0.410010 0.364645 0.372379 0.397489 0.412806 -0.773830 0.400750 -0.751188 0.336282 0.357915 0.411705 -0.751756 0.343960 -0.725340 0.371087 -0.737531 0.314386 -0.773071 0.407762 0.350023 -0.733996 0.369876 0.379118 -0.757893 0.391632 0.379779 -0.00000 -0.6219 -2.2156 -1.8759 2.9690 -63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198 -3.1308 3.4963 -0.3655 -1.4594 -7.6745 0.9198 -25.4020 -45.0294 3.7879 3.7076 -56.3988 -35.6209 7.1125 58.5606 -3.3312 -8.2584 -1141.4919 -784.8290 -631.9837 90.0907 -97.7577 -55.8789 -6.6648 -25.3095 1.6047 -353.2287 -299.2266 -220.8808 26.6027 -4.0686 -24.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.330437 RMSD=9.980e-10 Dipole=0.3450548,1.0755432,0.297591 Quadrupole=-2.5115245,3.3064043,-0.7948798,-0.8880998,-4.7934665,-2.7610535 PG=C01 [X(H18O9)] 0 0.2911511916 -1.5891199781 -2.0264614898 0 -0.1736994454 -0.8266725961 -2.4348538513 0 -0.2744487624 -1.8632619607 -1.2761820104 0 0.864839038 -0.8968427967 2.2834210254 0 -0.2945553286 -2.1282879125 0.9211106 0 -1.1045517675 1.1586305355 -2.2823788612 0 0.2145452573 0.7834064853 2.734009271 0 0.6676678661 1.2753189173 2.0066495161 0 -1.2228968563 1.967653217 -0.715495601 0 -1.7515606741 2.7752460873 -0.7012550808 0 0.3806442098 1.2779243762 3.5455260642 0 -1.6223572968 1.367462952 -0.0368839785 0 -1.090168539 -2.194890239 0.3384043366 0 -1.4965966719 -3.0479587886 0.5344120811 0 1.1634394844 -1.7007991444 1.8138376321 0 1.6850121505 -1.3524237004 1.0619592424 0 -1.0104899909 0.6222753401 -3.1016638333 0 -0.4008593235 1.1204967147 -3.6597838006 0 2.2826517356 -0.5592093062 -0.4867034063 0 1.6205477346 -0.9275479242 -1.1240078109 0 3.1511352305 -0.7064482649 -0.8802735965 0 -2.1027722717 0.2684001419 1.2251082459 0 -1.3975818193 0.4655037314 1.8737017771 0 -1.8725961755 -0.6237860656 0.8936097731 0 1.3191181212 1.8843268862 0.4848752557 0 1.7120266784 1.0740147201 0.0993521761 0 0.4753912763 2.0047891517 0.003627407 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0067;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; 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 CONF104 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 45 611.2588337094 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) -0.0259774659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981935 0.000000 0.978763 1.557944 0.000000 4.402664 4.831729 3.860404 0.000000 3.053184 3.601570 2.213309 2.171760 0.000000 3.092509 2.197991 3.291404 5.380520 4.660716 0.000000 5.319477 5.427728 4.829659 1.857189 3.467528 5.200477 0.000000 4.961125 4.985300 4.638454 2.198583 3.699839 4.642213 0.988104 0.000000 4.081863 3.444599 3.986205 4.643003 4.507442 1.767384 3.920174 3.385799 0.000000 4.997653 4.297538 4.901852 5.407224 5.366524 2.352024 4.431031 3.928765 0.965347 0.000000 6.266977 6.364084 5.791810 2.560657 4.352670 6.015357 0.964726 1.565417 4.604712 4.982311 0.000000 4.044912 3.558525 3.713529 4.086201 3.860192 2.313867 3.375379 3.070625 0.990106 1.562029 4.105325 0.000000 2.804923 3.225352 1.839094 3.047962 0.988424 4.256150 4.038744 4.232657 4.295939 5.120604 4.950693 3.621385 0.000000 3.447075 3.937094 2.485036 3.641801 1.562125 5.077736 4.737678 5.053935 5.176248 5.958321 5.595007 4.454003 0.965054 0.000000 3.939703 4.539099 3.412058 0.977761 1.762231 5.486266 2.813964 3.023284 5.054668 5.904058 3.533314 4.538730 2.738572 3.244620 0.000000 3.396648 3.994862 3.093113 1.540197 2.130843 5.027092 3.085416 2.971946 4.757961 5.653018 3.845544 4.420852 2.989132 3.643594 0.979145 0.000000 2.782193 1.801195 3.170495 5.901162 4.925533 0.983744 5.965044 5.416414 2.747537 3.308539 6.822775 3.212874 4.447116 5.189216 5.855322 5.338626 0.000000 3.238617 2.311606 3.821041 6.402604 5.616983 1.547217 6.432180 5.768378 3.172105 3.649038 7.249277 3.831247 5.239508 6.013979 6.353524 5.723727 0.965076 0.000000 2.719861 3.146504 2.977011 3.130140 3.329556 4.201020 4.056189 3.491486 4.327384 5.238272 4.821988 4.377613 3.838251 4.638887 2.801491 1.839760 4.367918 4.482308 0.000000 1.737641 2.224369 2.118898 3.490360 3.048263 3.622172 4.448427 3.944822 4.078511 5.025984 5.310934 4.118901 3.330584 4.118627 3.072100 2.227808 3.638054 3.835457 0.990057 0.000000 3.205053 3.672288 3.637250 3.907987 4.139975 4.853379 4.889404 4.292940 5.129340 6.015868 5.585791 5.272442 4.657177 5.393090 3.492550 2.517751 4.900939 4.866217 0.964801 1.565564 0.000000 4.444542 4.279700 3.760745 3.359246 3.017644 3.753854 2.812823 3.049595 2.725360 3.180959 3.545537 1.741081 2.807029 3.441329 3.859079 4.123227 4.476524 5.242590 4.779872 4.561990 5.743388 0.000000 4.720654 4.661680 4.075088 2.672528 2.975206 4.223659 1.854763 2.222326 2.998485 3.477156 2.572375 2.124710 3.086962 3.761372 3.354889 3.669628 4.992863 5.660560 4.490620 4.476155 5.445060 0.978170 0.000000 3.760384 3.742470 2.966205 3.082156 2.180480 3.722070 3.118240 3.361309 3.118796 3.756549 3.965634 2.212128 1.840873 2.479317 3.350267 3.635358 4.272951 5.093322 4.378986 4.045381 5.328356 0.979218 1.540380 0.000000 4.407761 4.254743 4.436801 3.343059 4.346875 3.749467 2.736916 1.763824 2.812414 3.410236 3.258227 3.031775 4.739845 5.679625 3.826683 3.308090 4.459048 4.551918 2.800577 3.253614 3.454278 3.855969 3.364871 4.079796 0.000000 3.691918 3.686567 3.803390 3.061399 3.867351 3.689569 3.044392 2.183802 3.174326 3.941015 3.700037 3.350043 4.312213 5.241680 3.307567 2.610545 4.226425 4.312488 1.826607 2.347601 2.490130 4.058206 3.631565 4.045107 0.979597 0.000000 4.131754 3.792715 4.142703 3.710606 4.303129 2.904829 3.002466 2.140373 1.844641 2.459630 3.616954 2.192801 4.494481 5.449838 4.181107 3.722113 3.709720 3.869156 3.175012 3.343882 3.910460 3.339759 3.061798 3.635178 0.978767 1.550733 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:1.7422,1.9167,.0984;2.3318,1.1315,.1013;1.1175,1.772,.8378;-2.4749,.6589,-.0329;-1.0305,1.5492,1.3227;2.6275,-1.0461,.0556;-2.5671,-1.1928,-.1416;-1.9136,-1.2925,-.876;1.234,-2.1331,.046;1.4353,-3.0712,.1518;-3.333,-1.7285,-.3805;.6027,-1.9052,.7739;-.2905,1.3978,1.9602;-.483,1.9458,2.7309;-2.1826,1.5917,-.0102;-1.5376,1.6526,-.7444;3.3358,-.3639,.0831;3.7902,-.4389,-.765;-.0899,1.5137,-1.8711;.6374,1.6963,-1.2246;.0718,2.0846,-2.6318;-.6303,-1.3877,1.8889;-1.3981,-1.4029,1.2829;-.4656,-.4333,2.0333;-.5253,-1.2513,-1.9632;-.3368,-.2911,-2.0073;.1492,-1.6093,-1.351; 0.7952109 0.6541748 0.5817455 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= 2.36D-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 -688.330436959654 -688.330436960 1 6.859645163912e+02 -2.849919815557e+03 8.643820882219e+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 7.8378 158.19 0.0270 0.000 44 46 0.21745 45 46 0.65009 -688.042402085 2 Singlet-A 7.8778 157.38 0.0256 0.000 43 46 0.17050 44 46 0.62747 45 46 -0.20564 3 Singlet-A 7.9083 156.78 0.0484 0.000 42 46 -0.18668 43 46 0.64217 44 46 -0.12129 4 Singlet-A 7.9334 156.28 0.0261 0.000 42 46 0.64676 42 47 0.11917 43 46 0.16107 44 46 -0.14114 5 Singlet-A 7.9965 155.05 0.0326 0.000 41 46 0.66234 41 47 -0.16660 6 Singlet-A 8.1323 152.46 0.0560 0.000 38 46 0.12814 39 46 0.54521 40 46 0.36847 7 Singlet-A 8.1355 152.40 0.1122 0.000 39 46 -0.37267 40 46 0.55643 8 Singlet-A 8.1680 151.79 0.1329 0.000 38 46 0.65935 9 Singlet-A 8.2072 151.07 0.1467 0.000 37 46 0.65970 37 47 -0.11004 10 Singlet-A 8.8873 139.51 0.0109 0.000 41 46 0.17046 41 47 0.31565 41 50 -0.10864 44 47 -0.10703 45 47 0.54588 45 50 -0.10780 11 Singlet-A 8.9813 138.05 0.0175 0.000 43 47 0.14700 44 47 0.62925 45 47 0.16517 12 Singlet-A 8.9964 137.82 0.0079 0.000 36 46 -0.12607 38 47 0.12823 38 48 -0.13676 39 47 -0.10076 42 47 0.46621 42 48 -0.10190 43 47 -0.34576 13 Singlet-A 9.0224 137.42 0.0152 0.000 41 47 0.42565 42 48 0.12784 43 47 -0.27751 44 47 0.17886 44 48 0.16089 45 47 -0.28322 14 Singlet-A 9.0304 137.30 0.0109 0.000 36 46 0.13715 41 47 0.31005 42 47 0.25796 43 47 0.39056 45 47 -0.21661 45 48 -0.16532 15 Singlet-A 9.0539 136.94 0.0109 0.000 42 47 0.13205 43 47 0.25814 43 49 0.10520 44 48 0.29995 45 48 0.43473 45 49 0.17681 16 Singlet-A 9.0930 136.35 0.0435 0.000 36 46 0.18789 38 47 0.13606 39 47 -0.13190 40 48 0.10780 42 47 -0.17465 42 48 -0.15670 43 47 -0.11271 43 48 0.26948 43 49 -0.11512 44 48 -0.23904 45 48 0.35489 17 Singlet-A 9.1077 136.13 0.0277 0.000 38 49 -0.18770 40 46 -0.11115 40 47 0.22949 40 48 0.14720 40 49 -0.17242 42 49 0.12573 43 48 0.29781 44 48 0.28558 44 49 0.17166 45 48 -0.22701 18 Singlet-A 9.1231 135.90 0.0618 0.000 38 47 0.16611 38 49 0.10686 39 47 -0.12969 39 48 0.17033 40 47 -0.21272 42 47 -0.26980 42 48 -0.25827 44 48 0.38019 19 Singlet-A 9.1378 135.68 0.0081 0.000 36 46 -0.22633 38 48 -0.21683 39 47 -0.10111 39 48 -0.13360 39 49 -0.15940 40 47 -0.11553 40 49 0.10186 42 47 -0.14053 42 49 0.12281 43 48 0.11974 43 49 0.16271 44 48 -0.12729 44 49 -0.11042 45 48 -0.22462 45 49 0.32512 20 Singlet-A 9.1418 135.62 0.0105 0.000 36 46 0.23242 39 49 -0.10660 40 47 -0.21108 40 48 -0.11825 40 49 0.19254 41 48 0.11223 42 48 0.20008 43 48 0.39103 44 49 0.14117 45 49 -0.17044 PT3045.800S Sat Oct 1 06:31:24 2022 -19.12947 -19.12854 -19.12767 -19.12719 -19.12225 -19.11598 -19.11550 -19.11404 -19.11256 -1.02850 -1.02093 -1.01746 -1.01662 -1.00871 -1.00166 -1.00006 -0.99409 -0.98983 -0.54375 -0.53967 -0.53881 -0.53686 -0.53097 -0.52420 -0.52271 -0.52121 -0.52000 -0.44293 -0.43050 -0.41630 -0.41007 -0.40483 -0.38991 -0.38626 -0.38435 -0.36493 -0.32995 -0.32721 -0.32706 -0.32681 -0.32170 -0.31842 -0.31781 -0.31658 -0.31522 0.00482 0.04122 0.04698 0.05123 0.07334 0.09141 0.09361 0.10027 0.10451 0.11772 0.12429 0.13077 0.13918 0.14234 0.14992 0.15329 0.16031 0.16966 0.17561 0.18466 0.18917 0.19871 0.20366 0.20865 0.21276 0.22039 0.22723 0.23160 0.23652 0.24194 0.25260 0.25620 0.25950 0.26568 0.26736 0.27053 0.27960 0.28161 0.28229 0.28892 0.29369 0.29898 0.30314 0.30523 0.32560 0.34213 0.36876 0.43726 0.45461 0.46323 0.46651 0.47319 0.48461 0.49411 0.50974 0.52241 0.53526 0.55605 0.56222 0.56832 0.57144 0.58350 0.59240 0.59738 0.61546 0.62405 0.62657 0.63747 0.64628 0.67090 0.67633 0.68288 0.93328 0.94465 0.95343 0.96696 0.97051 0.99052 1.00242 1.00657 1.01155 1.01941 1.02984 1.03702 1.05137 1.05525 1.05686 1.06610 1.07271 1.08026 1.08264 1.09528 1.10556 1.11086 1.12022 1.12944 1.13280 1.14783 1.16888 1.21230 1.22263 1.24859 1.27542 1.28566 1.28876 1.30002 1.30868 1.31517 1.32651 1.33071 1.34657 1.35802 1.38402 1.39684 1.40881 1.42791 1.43425 1.44195 1.45124 1.47448 1.48364 1.48818 1.50063 1.52348 1.54936 1.56310 1.57340 1.58173 1.60978 1.61399 1.63577 1.64079 1.68447 1.69467 1.70368 1.71919 1.73206 1.75923 1.77312 1.80113 1.81934 1.82475 1.84045 1.84440 2.02374 2.03911 2.04389 2.05247 2.05543 2.18889 2.22456 2.25597 2.29546 2.29969 2.31613 2.34486 2.35083 2.37211 2.40152 2.41775 2.44202 2.46734 2.52876 2.54761 2.56794 2.57499 2.60566 2.68635 2.69150 2.69951 2.70993 2.72471 2.73678 2.76924 2.78532 2.79485 2.80829 2.82895 2.84419 2.86857 3.06352 3.07277 3.07546 3.08732 3.09209 3.10360 3.11252 3.11381 3.11802 3.12318 3.14813 3.15059 3.16367 3.16616 3.16989 3.17584 3.20298 3.21261 3.28746 3.30408 3.31253 3.31862 3.32699 3.33631 3.35008 3.37717 3.39290 3.67960 3.69904 3.70650 3.71194 3.72545 3.73490 3.74485 3.75274 3.75308 3.89847 3.91763 3.92173 3.92704 3.93217 3.94207 3.94686 3.95570 3.96092 5.00507 5.01617 5.02069 5.02577 5.03250 5.04177 5.05828 5.06280 5.08184 5.36415 5.38416 5.40582 5.43142 5.44235 5.46513 5.47879 5.49539 5.50965 5.65523 5.65868 5.66113 5.68317 5.68435 5.69653 5.71226 5.73357 5.77323 49.88062 49.91396 49.91853 49.92050 49.92251 49.93222 49.93726 49.94969 49.97575 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 -0.766997 0.410010 0.364645 0.372379 0.397489 0.412806 -0.773830 0.400750 -0.751188 0.336282 0.357915 0.411705 -0.751756 0.343960 -0.725340 0.371087 -0.737531 0.314386 -0.773071 0.407762 0.350023 -0.733996 0.369876 0.379118 -0.757893 0.391632 0.379779 -0.00000 -0.6219 -2.2156 -1.8759 2.9690 -63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198 -3.1308 3.4963 -0.3655 -1.4594 -7.6745 0.9198 -25.4020 -45.0294 3.7879 3.7076 -56.3988 -35.6209 7.1125 58.5606 -3.3312 -8.2584 -1141.4919 -784.8290 -631.9837 90.0907 -97.7577 -55.8789 -6.6648 -25.3095 1.6047 -353.2287 -299.2266 -220.8808 26.6027 -4.0686 -24.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.330437 RMSD=9.980e-10 PG=C01 [X(H18O9)] 0 0.2911511916 -1.5891199781 -2.0264614898 0 -0.1736994454 -0.8266725961 -2.4348538513 0 -0.2744487624 -1.8632619607 -1.2761820104 0 0.864839038 -0.8968427967 2.2834210254 0 -0.2945553286 -2.1282879125 0.9211106 0 -1.1045517675 1.1586305355 -2.2823788612 0 0.2145452573 0.7834064853 2.734009271 0 0.6676678661 1.2753189173 2.0066495161 0 -1.2228968563 1.967653217 -0.715495601 0 -1.7515606741 2.7752460873 -0.7012550808 0 0.3806442098 1.2779243762 3.5455260642 0 -1.6223572968 1.367462952 -0.0368839785 0 -1.090168539 -2.194890239 0.3384043366 0 -1.4965966719 -3.0479587886 0.5344120811 0 1.1634394844 -1.7007991444 1.8138376321 0 1.6850121505 -1.3524237004 1.0619592424 0 -1.0104899909 0.6222753401 -3.1016638333 0 -0.4008593235 1.1204967147 -3.6597838006 0 2.2826517356 -0.5592093062 -0.4867034063 0 1.6205477346 -0.9275479242 -1.1240078109 0 3.1511352305 -0.7064482649 -0.8802735965 0 -2.1027722717 0.2684001419 1.2251082459 0 -1.3975818193 0.4655037314 1.8737017771 0 -1.8725961755 -0.6237860656 0.8936097731 0 1.3191181212 1.8843268862 0.4848752557 0 1.7120266784 1.0740147201 0.0993521761 0 0.4753912763 2.0047891517 0.003627407 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:.2912,-1.5891,-2.0265;-.1737,-.8267,-2.4349;-.2744,-1.8633,-1.2762;.8648,-.8968,2.2834;-.2946,-2.1283,.9211;-1.1046,1.1586,-2.2824;.2145,.7834,2.734;.6677,1.2753,2.0067;-1.2229,1.9677,-.7155;-1.7516,2.7752,-.7013;.3806,1.2779,3.5455;-1.6224,1.3675,-.0369;-1.0902,-2.1949,.3384;-1.4966,-3.048,.5344;1.1634,-1.7008,1.8138;1.685,-1.3524,1.062;-1.0105,.6223,-3.1017;-.4009,1.1205,-3.6598;2.2827,-.5592,-.4867;1.6205,-.9275,-1.124;3.1511,-.7064,-.8803;-2.1028,.2684,1.2251;-1.3976,.4655,1.8737;-1.8726,-.6238,.8936;1.3191,1.8843,.4849;1.712,1.074,.0994;.4754,2.0048,.0036; 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 CONF104 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 45 611.2588337094 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) -0.0259774659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981935 0.000000 0.978763 1.557944 0.000000 4.402664 4.831729 3.860404 0.000000 3.053184 3.601570 2.213309 2.171760 0.000000 3.092509 2.197991 3.291404 5.380520 4.660716 0.000000 5.319477 5.427728 4.829659 1.857189 3.467528 5.200477 0.000000 4.961125 4.985300 4.638454 2.198583 3.699839 4.642213 0.988104 0.000000 4.081863 3.444599 3.986205 4.643003 4.507442 1.767384 3.920174 3.385799 0.000000 4.997653 4.297538 4.901852 5.407224 5.366524 2.352024 4.431031 3.928765 0.965347 0.000000 6.266977 6.364084 5.791810 2.560657 4.352670 6.015357 0.964726 1.565417 4.604712 4.982311 0.000000 4.044912 3.558525 3.713529 4.086201 3.860192 2.313867 3.375379 3.070625 0.990106 1.562029 4.105325 0.000000 2.804923 3.225352 1.839094 3.047962 0.988424 4.256150 4.038744 4.232657 4.295939 5.120604 4.950693 3.621385 0.000000 3.447075 3.937094 2.485036 3.641801 1.562125 5.077736 4.737678 5.053935 5.176248 5.958321 5.595007 4.454003 0.965054 0.000000 3.939703 4.539099 3.412058 0.977761 1.762231 5.486266 2.813964 3.023284 5.054668 5.904058 3.533314 4.538730 2.738572 3.244620 0.000000 3.396648 3.994862 3.093113 1.540197 2.130843 5.027092 3.085416 2.971946 4.757961 5.653018 3.845544 4.420852 2.989132 3.643594 0.979145 0.000000 2.782193 1.801195 3.170495 5.901162 4.925533 0.983744 5.965044 5.416414 2.747537 3.308539 6.822775 3.212874 4.447116 5.189216 5.855322 5.338626 0.000000 3.238617 2.311606 3.821041 6.402604 5.616983 1.547217 6.432180 5.768378 3.172105 3.649038 7.249277 3.831247 5.239508 6.013979 6.353524 5.723727 0.965076 0.000000 2.719861 3.146504 2.977011 3.130140 3.329556 4.201020 4.056189 3.491486 4.327384 5.238272 4.821988 4.377613 3.838251 4.638887 2.801491 1.839760 4.367918 4.482308 0.000000 1.737641 2.224369 2.118898 3.490360 3.048263 3.622172 4.448427 3.944822 4.078511 5.025984 5.310934 4.118901 3.330584 4.118627 3.072100 2.227808 3.638054 3.835457 0.990057 0.000000 3.205053 3.672288 3.637250 3.907987 4.139975 4.853379 4.889404 4.292940 5.129340 6.015868 5.585791 5.272442 4.657177 5.393090 3.492550 2.517751 4.900939 4.866217 0.964801 1.565564 0.000000 4.444542 4.279700 3.760745 3.359246 3.017644 3.753854 2.812823 3.049595 2.725360 3.180959 3.545537 1.741081 2.807029 3.441329 3.859079 4.123227 4.476524 5.242590 4.779872 4.561990 5.743388 0.000000 4.720654 4.661680 4.075088 2.672528 2.975206 4.223659 1.854763 2.222326 2.998485 3.477156 2.572375 2.124710 3.086962 3.761372 3.354889 3.669628 4.992863 5.660560 4.490620 4.476155 5.445060 0.978170 0.000000 3.760384 3.742470 2.966205 3.082156 2.180480 3.722070 3.118240 3.361309 3.118796 3.756549 3.965634 2.212128 1.840873 2.479317 3.350267 3.635358 4.272951 5.093322 4.378986 4.045381 5.328356 0.979218 1.540380 0.000000 4.407761 4.254743 4.436801 3.343059 4.346875 3.749467 2.736916 1.763824 2.812414 3.410236 3.258227 3.031775 4.739845 5.679625 3.826683 3.308090 4.459048 4.551918 2.800577 3.253614 3.454278 3.855969 3.364871 4.079796 0.000000 3.691918 3.686567 3.803390 3.061399 3.867351 3.689569 3.044392 2.183802 3.174326 3.941015 3.700037 3.350043 4.312213 5.241680 3.307567 2.610545 4.226425 4.312488 1.826607 2.347601 2.490130 4.058206 3.631565 4.045107 0.979597 0.000000 4.131754 3.792715 4.142703 3.710606 4.303129 2.904829 3.002466 2.140373 1.844641 2.459630 3.616954 2.192801 4.494481 5.449838 4.181107 3.722113 3.709720 3.869156 3.175012 3.343882 3.910460 3.339759 3.061798 3.635178 0.978767 1.550733 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:1.7422,1.9167,.0984;2.3318,1.1315,.1013;1.1175,1.772,.8378;-2.4749,.6589,-.0329;-1.0305,1.5492,1.3227;2.6275,-1.0461,.0556;-2.5671,-1.1928,-.1416;-1.9136,-1.2925,-.876;1.234,-2.1331,.046;1.4353,-3.0712,.1518;-3.333,-1.7285,-.3805;.6027,-1.9052,.7739;-.2905,1.3978,1.9602;-.483,1.9458,2.7309;-2.1826,1.5917,-.0102;-1.5376,1.6526,-.7444;3.3358,-.3639,.0831;3.7902,-.4389,-.765;-.0899,1.5137,-1.8711;.6374,1.6963,-1.2246;.0718,2.0846,-2.6318;-.6303,-1.3877,1.8889;-1.3981,-1.4029,1.2829;-.4656,-.4333,2.0333;-.5253,-1.2513,-1.9632;-.3368,-.2911,-2.0073;.1492,-1.6093,-1.351; 0.7952109 0.6541748 0.5817455 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= 1.45D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337536570538 -688.354519312481 -0.016982741943 -688.354592375163 -0.000073062682 -688.354605266999 -0.000012891836 -688.354612208913 -0.000006941914 -688.354612266486 -0.000000057573 -688.354612277176 -0.000000010690 -688.354612277594 -0.000000000418 -688.354612278 8 6.859046830214e+02 -2.850113724208e+03 8.646116549246e+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. PT918S Sat Oct 1 06:33:21 2022 -19.12910 -19.12814 -19.12731 -19.12687 -19.12211 -19.11592 -19.11545 -19.11398 -19.11241 -1.02753 -1.01998 -1.01648 -1.01568 -1.00770 -1.00062 -0.99902 -0.99304 -0.98878 -0.54266 -0.53857 -0.53771 -0.53576 -0.52990 -0.52318 -0.52169 -0.52014 -0.51896 -0.44301 -0.43057 -0.41637 -0.41013 -0.40502 -0.39000 -0.38645 -0.38452 -0.36519 -0.33014 -0.32742 -0.32728 -0.32700 -0.32194 -0.31862 -0.31804 -0.31683 -0.31548 0.00386 0.03970 0.04509 0.04935 0.07159 0.08993 0.09205 0.09882 0.10395 0.11650 0.12315 0.12992 0.13697 0.14079 0.14817 0.15147 0.15860 0.16849 0.17396 0.18258 0.18690 0.19634 0.20008 0.20479 0.20968 0.21707 0.22243 0.22860 0.23351 0.23729 0.24821 0.25227 0.25567 0.26238 0.26452 0.26822 0.27497 0.27679 0.27879 0.28327 0.28999 0.29405 0.29817 0.30076 0.31917 0.33370 0.34980 0.40954 0.42717 0.44446 0.44854 0.45450 0.46333 0.46642 0.48833 0.49332 0.49813 0.50694 0.52010 0.52224 0.53125 0.53560 0.54341 0.55398 0.55648 0.56333 0.56861 0.57809 0.58278 0.59134 0.60272 0.60439 0.64541 0.65015 0.65367 0.65739 0.66634 0.68020 0.68563 0.68905 0.69536 0.71651 0.73089 0.73489 0.76204 0.77499 0.78788 0.80704 0.81976 0.83815 0.83857 0.84466 0.85355 0.86060 0.86273 0.86534 0.87536 0.88077 0.89143 0.89848 0.90204 0.90908 0.91227 0.92063 0.92771 0.93521 0.94328 0.95024 0.95884 0.96933 0.97618 0.97983 0.98459 0.99081 1.00488 1.01631 1.01919 1.02984 1.03748 1.04050 1.04911 1.05278 1.06380 1.06826 1.08501 1.08949 1.09144 1.09580 1.10604 1.11084 1.11775 1.12754 1.14601 1.15165 1.16854 1.17309 1.19122 1.20623 1.21133 1.21781 1.22385 1.23794 1.24521 1.25202 1.25901 1.27066 1.27925 1.29015 1.30049 1.32391 1.34350 1.35476 1.36249 1.37217 1.38014 1.40231 1.40851 1.42073 1.43089 1.44552 1.45603 1.45949 1.48064 1.48967 1.51025 1.51676 1.52598 1.53203 1.54212 1.54624 1.56363 1.57111 1.57890 1.58516 1.60046 1.62305 1.64080 1.66800 1.68678 1.71518 1.72393 1.75010 1.76103 1.77364 1.79823 1.82220 1.84317 1.88288 1.90989 1.97545 1.99289 2.01831 2.06539 2.09857 2.13347 2.16335 2.18308 2.19721 2.20339 2.22630 2.24031 2.25310 2.27136 2.29684 2.33383 2.34963 2.35767 2.67517 2.72019 2.72873 2.72974 2.75253 2.75470 2.75945 2.77221 2.78735 2.82269 2.85613 2.87011 2.87113 2.90634 2.93666 2.96084 3.00129 3.03243 3.08031 3.11869 3.12619 3.14986 3.16428 3.17494 3.19233 3.21375 3.22851 3.23179 3.25143 3.26014 3.27182 3.28736 3.31310 3.32511 3.34254 3.35841 3.36314 3.38366 3.38946 3.40567 3.40889 3.42339 3.43360 3.43930 3.45494 3.46613 3.47202 3.48102 3.48198 3.48643 3.50490 3.51413 3.52457 3.52757 3.53764 3.54802 3.55623 3.56442 3.57701 3.59090 3.60079 3.62162 3.63425 3.79099 3.81329 3.82869 3.83558 3.85221 3.91613 3.93431 3.95850 3.97224 4.02986 4.04272 4.05213 4.05995 4.07059 4.11128 4.13893 4.14606 4.15585 4.17950 4.19295 4.19375 4.20606 4.21070 4.23437 4.25084 4.25978 4.27357 4.33116 4.33492 4.34762 4.36014 4.36747 4.37828 4.39720 4.40845 4.41418 4.63305 4.64061 4.64597 4.65162 4.66581 4.73340 4.74119 4.76958 4.78663 4.84716 4.85458 4.85481 4.87010 4.87661 4.89167 4.89953 4.91210 4.92090 5.03530 5.03918 5.04340 5.04798 5.05892 5.12821 5.13388 5.15771 5.17138 5.19501 5.20744 5.21639 5.22350 5.22993 5.24593 5.25505 5.27044 5.27176 5.28503 5.28949 5.30545 5.31290 5.32156 5.33421 5.34708 5.35697 5.36605 5.37011 5.37743 5.38195 5.39174 5.40386 5.40966 5.42240 5.42899 5.44395 5.45047 5.46257 5.46560 5.47339 5.48240 5.52751 5.54875 5.55789 5.56653 5.57963 5.58034 5.58978 5.59402 5.59768 5.60229 5.60602 5.61454 5.62474 5.64386 5.67734 5.68883 5.69080 5.71222 5.73757 5.74465 5.76345 5.76964 5.78574 5.81655 5.82674 5.88862 5.90075 5.91448 5.92527 5.94528 5.95921 6.93990 6.94164 6.95694 6.96450 6.96804 6.99738 7.00314 7.00807 7.02050 7.02531 7.03479 7.05795 7.06544 7.07411 7.11305 7.11522 7.12970 7.19167 14.36069 14.36800 14.37197 14.37725 14.38470 14.38737 14.39232 14.39396 14.39920 14.40301 14.40515 14.40638 14.41385 14.41975 14.42883 14.43875 14.45093 14.46215 14.46220 14.47570 14.47964 14.49050 14.49388 14.50201 14.51151 14.52047 14.52488 14.66694 14.67018 14.67399 14.68062 14.68280 14.69737 14.70481 14.70661 14.71671 15.04973 15.05582 15.06125 15.06550 15.06888 15.07618 15.08002 15.08511 15.08958 50.00773 50.02092 50.03091 50.03863 50.04611 50.07180 50.07664 50.08355 50.10944 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 -0.873090 0.457441 0.421064 0.386319 0.471368 0.495850 -0.749482 0.449412 -0.785356 0.298026 0.319969 0.491977 -0.770427 0.302918 -0.806961 0.405326 -0.803940 0.293767 -0.774728 0.476963 0.312417 -0.820628 0.389817 0.416461 -0.847817 0.423974 0.419361 -0.00000 -0.6013 -2.1224 -1.7619 2.8232 -62.2453 -55.7678 -59.5645 -1.3189 -7.3473 0.8623 -3.0528 3.4247 -0.3719 -1.3189 -7.3473 0.8623 -24.7206 -43.5952 3.7178 3.4802 -54.3406 -34.1921 6.8942 56.9201 -3.2910 -8.2621 -1128.1492 -778.5530 -624.1966 90.1239 -95.2186 -54.8221 -6.9521 -23.1896 1.4929 -349.1004 -298.5314 -217.9408 26.0840 -4.3654 -23.5958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546123 RMSD=7.811e-09 Dipole=0.3189082,1.0238511,0.2893727 Quadrupole=-2.4106996,3.1842889,-0.7735893,-0.8701402,-4.6248032,-2.5780385 PG=C01 [X(H18O9)] 0 0.2911511916 -1.5891199781 -2.0264614898 0 -0.1736994454 -0.8266725961 -2.4348538513 0 -0.2744487624 -1.8632619607 -1.2761820104 0 0.864839038 -0.8968427967 2.2834210254 0 -0.2945553286 -2.1282879125 0.9211106 0 -1.1045517675 1.1586305355 -2.2823788612 0 0.2145452573 0.7834064853 2.734009271 0 0.6676678661 1.2753189173 2.0066495161 0 -1.2228968563 1.967653217 -0.715495601 0 -1.7515606741 2.7752460873 -0.7012550808 0 0.3806442098 1.2779243762 3.5455260642 0 -1.6223572968 1.367462952 -0.0368839785 0 -1.090168539 -2.194890239 0.3384043366 0 -1.4965966719 -3.0479587886 0.5344120811 0 1.1634394844 -1.7007991444 1.8138376321 0 1.6850121505 -1.3524237004 1.0619592424 0 -1.0104899909 0.6222753401 -3.1016638333 0 -0.4008593235 1.1204967147 -3.6597838006 0 2.2826517356 -0.5592093062 -0.4867034063 0 1.6205477346 -0.9275479242 -1.1240078109 0 3.1511352305 -0.7064482649 -0.8802735965 0 -2.1027722717 0.2684001419 1.2251082459 0 -1.3975818193 0.4655037314 1.8737017771 0 -1.8725961755 -0.6237860656 0.8936097731 0 1.3191181212 1.8843268862 0.4848752557 0 1.7120266784 1.0740147201 0.0993521761 0 0.4753912763 2.0047891517 0.003627407