Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF33 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.779,-1.3162;-.2659,2.1445,-.9123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071447/Gau-40933.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071447/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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 7H2O-solo/ CONF33 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 2 3 4 5 5 5 5 6 7 7 8 10 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 13 12 14 15 16 17 18 20 21 0.9796 0.9735 1.7508 1.8067 1.8827 0.9625 0.9924 0.9624 1.7642 1.7879 1.6902 0.9817 0.9741 1.7855 1.8887 0.9801 0.9837 0.9618 1.7551 0.9622 0.9792 0.9622 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 12 6 6 8 7 2 2 4 3 3 3 10 10 14 14 14 17 8 8 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 21 21 9 12 18 12 18 18 8 10 10 13 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 104.3631 94.1632 99.3985 106.3707 104.4965 100.2077 119.4565 120.1163 103.5409 102.9036 95.9827 103.1992 160.8862 98.4151 99.7829 104.0783 89.5842 108.8965 124.938 98.3089 125.5377 106.086 103.7668 95.1474 104.4824 104.3069 93.7216 104.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 5 13 5 1 1 1 5 7 5 13 5 1 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 21 11 13 7 19 11 16 16 19 11 13 7 19 11 16 16 19 7 5 1 3 3 2 1 4 7 5 1 3 3 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8865 172.7195 170.1722 173.3243 174.4756 167.724 176.2906 186.3905 174.7111 174.0684 179.967 180.1977 170.8033 185.4727 188.0791 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 3 3 21 21 2 2 2 21 21 21 2 2 3 3 9 9 12 12 18 18 6 6 9 9 18 18 6 6 9 9 12 12 6 6 10 10 6 8 7 7 7 3 3 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 11 11 11 11 13 13 13 13 13 13 19 19 19 19 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 10 10 13 13 13 16 16 16 16 16 16 4 12 4 12 10 14 15 10 14 15 8 20 8 20 8 10 8 10 8 10 2 4 2 4 2 4 14 17 14 17 14 17 20 21 20 21 13 13 3 14 15 17 18 17 18 17 18 -132.5373 -27.3689 -33.4112 71.7572 75.2304 -22.3657 -151.1616 -19.8891 -117.4853 113.7188 -78.0242 177.3898 26.7979 -77.7881 107.45 -148.3684 -21.5553 82.6263 -126.7523 -22.5707 -40.065 60.2454 -158.8418 -58.5313 63.5626 163.873 32.2495 -71.1293 147.3846 44.0058 -74.0831 -177.4619 170.8522 65.6157 73.2251 -32.0114 -36.712 68.0737 -43.1226 65.9183 -177.4386 164.8411 59.4997 74.6376 -30.7039 -55.3686 -160.7101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 393.7528273399 21 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= 238 RedAO= T EigKep= 2.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00192 0.00289 0.00292 0.00478 0.00522 0.00533 0.00596 0.01050 0.01158 0.01359 0.01621 0.01943 0.02207 0.02665 0.03423 0.03588 0.04017 0.04189 0.04324 0.04488 0.04702 0.04836 0.05034 0.05290 0.05511 0.05671 0.05828 0.05970 0.06395 0.06473 0.06628 0.06840 0.07009 0.07230 0.07330 0.07440 0.08226 0.08551 0.09545 0.10224 0.10720 0.13321 0.45701 0.45896 0.47522 0.48212 0.48905 0.49466 0.49966 0.50577 0.52783 0.54851 0.54988 0.55006 0.55080 0.59061 -1.28320379e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.85453 1.84833 3.35758 3.44093 3.49764 1.82382 1.86909 1.82330 3.38271 3.39994 3.31405 1.85267 1.84797 3.47479 3.51433 1.85554 1.86131 1.82316 3.36772 1.82374 1.85521 1.82344 1.86405 1.82157 1.72655 1.76779 1.86411 1.89593 1.79524 2.11713 2.15479 1.60111 1.81396 1.67316 1.81195 2.88056 1.89669 1.72753 1.83205 1.49771 1.85530 2.17140 1.78149 2.23810 1.85948 1.92826 1.68300 1.83659 1.94850 1.59394 1.83744 3.03617 3.01161 2.98555 2.94319 2.99747 2.96376 2.91161 3.05567 3.16059 3.08937 3.00955 3.18632 3.19919 2.98281 3.19779 3.30835 -2.57878 -0.68687 -0.78143 1.11047 1.40224 -0.35628 -2.54351 -0.35667 -2.11518 1.98077 -1.40509 2.93338 0.44128 -1.50343 1.82021 -2.63515 -0.53724 1.29058 -2.17128 -0.34346 -0.49013 1.45574 -2.67631 -0.73044 1.31264 -3.02468 0.42111 -1.52470 2.52533 0.57952 -1.47762 2.85975 3.05083 1.20978 1.35006 -0.49099 -0.50880 1.34008 -0.88754 0.95888 3.09908 3.02149 1.14651 1.50826 -0.36671 -0.88005 -2.75502 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00005 0.00002 0.00024 0.00036 0.00001 -0.00000 -0.00001 0.00012 0.00040 -0.00026 -0.00008 0.00000 0.00077 0.00009 -0.00000 0.00003 -0.00001 -0.00063 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00019 -0.00019 0.00007 0.00013 0.00005 0.00001 0.00008 0.00020 -0.00011 -0.00015 -0.00025 -0.00008 -0.00031 0.00023 -0.00003 -0.00002 0.00012 0.00001 -0.00007 -0.00017 0.00006 -0.00002 -0.00007 -0.00006 -0.00000 0.00028 0.00005 0.00013 0.00033 -0.00015 0.00007 0.00023 -0.00006 0.00051 -0.00016 -0.00013 -0.00018 0.00008 -0.00049 0.00035 0.00074 0.00052 0.00072 0.00051 -0.00002 0.00004 -0.00004 -0.00008 -0.00002 -0.00010 0.00005 0.00019 0.00006 0.00020 -0.00002 0.00020 -0.00004 0.00018 -0.00001 0.00022 -0.00008 -0.00034 0.00006 -0.00019 -0.00023 -0.00049 -0.00021 -0.00019 -0.00010 -0.00008 -0.00001 0.00001 -0.00023 -0.00016 -0.00038 -0.00031 -0.00071 -0.00065 0.00061 0.00079 0.00089 -0.00005 -0.00004 0.00026 0.00027 0.00006 0.00007 -0.00001 0.00005 -0.00018 0.00007 -0.00042 -0.00002 0.00000 -0.00001 -0.00013 -0.00021 -0.00008 -0.00001 -0.00003 0.00006 -0.00032 -0.00002 -0.00000 -0.00001 0.00022 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 0.00014 0.00013 0.00005 -0.00012 -0.00006 -0.00002 0.00021 -0.00010 0.00014 0.00008 -0.00001 -0.00001 -0.00023 0.00002 0.00005 0.00007 -0.00021 -0.00010 0.00002 0.00013 0.00004 -0.00002 0.00036 -0.00002 -0.00003 -0.00026 -0.00006 -0.00002 -0.00003 0.00008 0.00005 0.00000 0.00007 -0.00017 -0.00018 0.00006 -0.00023 0.00012 0.00010 0.00011 -0.00025 0.00027 -0.00019 -0.00028 -0.00028 -0.00012 -0.00012 -0.00001 -0.00004 0.00013 -0.00015 -0.00019 -0.00002 0.00000 0.00009 -0.00000 0.00008 -0.00019 -0.00016 -0.00005 -0.00001 0.00007 0.00010 0.00020 -0.00002 0.00024 0.00003 0.00009 -0.00013 -0.00004 -0.00009 0.00002 -0.00002 0.00010 0.00005 0.00001 0.00018 -0.00009 0.00007 -0.00032 -0.00016 0.00033 0.00013 0.00032 0.00012 0.00001 0.00008 -0.00003 -0.00006 -0.00017 -0.00003 -0.00000 -0.00016 0.00031 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00018 -0.00034 -0.00009 -0.00003 0.00083 -0.00023 -0.00002 0.00002 -0.00002 -0.00042 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00012 0.00011 0.00009 -0.00031 -0.00024 0.00005 0.00034 -0.00005 0.00015 0.00017 0.00018 -0.00011 -0.00038 -0.00022 -0.00003 -0.00024 0.00002 -0.00013 0.00001 0.00025 0.00006 -0.00009 0.00019 0.00005 -0.00005 -0.00032 -0.00012 -0.00002 0.00026 0.00013 0.00019 0.00034 -0.00007 -0.00009 0.00005 0.00000 0.00028 -0.00003 -0.00003 -0.00007 -0.00016 -0.00023 0.00016 0.00046 0.00024 0.00060 0.00038 -0.00003 -0.00001 0.00009 -0.00023 -0.00021 -0.00012 0.00006 0.00028 0.00006 0.00028 -0.00021 0.00004 -0.00009 0.00017 0.00006 0.00031 0.00012 -0.00035 0.00030 -0.00017 -0.00014 -0.00061 -0.00026 -0.00028 -0.00008 -0.00011 0.00009 0.00007 -0.00022 0.00003 -0.00048 -0.00023 -0.00104 -0.00080 0.00094 0.00092 0.00121 0.00007 -0.00003 0.00033 0.00023 -0.00000 -0.00010 1.85449 1.84832 3.35742 3.44124 3.49758 1.82380 1.86909 1.82328 3.38270 3.40012 3.31371 1.85258 1.84794 3.47562 3.51410 1.85553 1.86134 1.82314 3.36731 1.82371 1.85517 1.82343 1.86403 1.82154 1.72667 1.76790 1.86420 1.89562 1.79500 2.11718 2.15513 1.60106 1.81411 1.67333 1.81214 2.88045 1.89631 1.72731 1.83202 1.49747 1.85533 2.17127 1.78150 2.23836 1.85954 1.92818 1.68319 1.83664 1.94844 1.59361 1.83732 3.03615 3.01187 2.98568 2.94338 2.99780 2.96369 2.91151 3.05572 3.16059 3.08965 3.00952 3.18629 3.19912 2.98264 3.19756 3.30852 -2.57832 -0.68662 -0.78083 1.11086 1.40221 -0.35629 -2.54342 -0.35690 -2.11540 1.98066 -1.40503 2.93366 0.44134 -1.50315 1.81999 -2.63511 -0.53733 1.29075 -2.17122 -0.34314 -0.49001 1.45538 -2.67601 -0.73061 1.31249 -3.02529 0.42085 -1.52498 2.52525 0.57941 -1.47753 2.85982 3.05062 1.20981 1.34958 -0.49123 -0.50984 1.33928 -0.88660 0.95980 3.10029 3.02156 1.14648 1.50859 -0.36648 -0.88005 -2.75512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.000831 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.062676e-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 1 1 1 2 3 4 5 5 5 5 6 7 7 8 10 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 13 12 14 15 16 17 18 20 21 0.9814 0.9781 1.7768 1.8209 1.8509 0.9651 0.9891 0.9648 1.7901 1.7992 1.7537 0.9804 0.9779 1.8388 1.8597 0.9819 0.985 0.9648 1.7821 0.9651 0.9817 0.9649 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 12 6 6 8 7 2 2 4 3 3 3 10 10 14 14 14 17 8 8 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 21 21 9 12 18 12 18 18 8 10 10 13 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 104.3682 98.9239 101.2868 106.8054 108.629 102.8596 121.3024 123.4605 91.7368 103.9324 95.865 103.8173 165.0441 108.6724 98.9801 104.9689 85.8125 106.3011 124.4119 102.0718 128.2339 106.5403 110.4814 96.4289 105.2288 111.6406 91.3259 105.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 7 5 13 5 1 1 1 5 7 5 13 5 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 11 13 7 19 11 16 16 19 11 13 7 19 11 16 16 7 5 1 3 3 2 1 4 7 5 1 3 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5524 171.0592 168.6321 171.7422 169.8108 166.8228 175.0767 181.0885 177.0079 172.4346 182.5627 183.3001 170.9023 183.2198 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 3 3 21 21 2 2 2 21 21 21 2 2 3 3 9 9 12 12 18 18 6 6 9 9 18 18 6 6 9 9 12 12 6 6 10 10 6 8 7 7 7 3 3 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 13 13 13 13 13 11 11 11 11 13 13 13 13 13 13 19 19 19 19 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 10 10 13 13 13 16 16 16 16 16 4 12 4 12 10 14 15 10 14 15 8 20 8 20 8 10 8 10 8 10 2 4 2 4 2 4 14 17 14 17 14 17 20 21 20 21 13 13 3 14 15 17 18 17 18 17 -147.753 -39.3546 -44.7729 63.6255 80.3422 -20.4135 -145.7323 -20.4354 -121.1911 113.49 -80.5057 168.0704 25.2837 -86.1403 104.2903 -150.9832 -30.7815 73.945 -124.4051 -19.6786 -28.0825 83.4075 -153.3411 -41.8511 75.2085 -173.3016 24.1278 -87.3591 144.6909 33.204 -84.6614 163.8517 174.7998 69.3153 77.3527 -28.1317 -29.1523 76.7811 -50.8522 54.9396 177.5642 173.1184 65.6903 86.4169 -21.0111 -50.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187700164 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1487,1.2403,-1.4088;1.5001,1.1525,-.4986;.7315,.3797,-1.5907;1.5084,1.9653,1.5111;-.0943,-.7017,1.8981;-.8549,-.4076,1.3326;-1.9894,.0265,.1573;-1.7556,.9595,-.039;-.4381,-.7854,2.7931;-1.5727,-.4656,-.5728;1.8673,1.1054,1.2698;1.1823,.4697,1.5653;-.2503,-1.2238,-1.6878;.1256,-1.867,-1.0455;-.4168,-1.7197,-2.495;.6766,-2.8192,.322;.0106,-3.5088,.4041;.4267,-2.1557,.9975;-1.0903,2.5376,-.5439;-1.611,2.7791,-1.3162;-.2659,2.1445,-.9123; 0.000000 0.979617 0.000000 0.973532 1.542909 0.000000 3.029976 2.167838 3.569142 0.000000 4.031344 3.423999 3.744731 3.135421 0.000000 3.774259 3.366417 3.417903 3.353745 0.992425 0.000000 3.711326 3.724866 3.253306 4.222136 2.674404 1.690235 0.000000 3.223401 3.293631 2.988290 3.750792 3.045047 2.135800 0.981675 0.000000 4.927209 4.283353 4.684354 3.605396 0.962422 1.565111 3.164362 3.577935 0.000000 3.318912 3.473565 2.657125 4.443521 2.889092 2.036887 0.974070 1.532704 3.566307 0.000000 2.776567 1.806705 3.162118 0.962484 2.740057 3.115027 4.156431 3.854843 3.348228 4.206739 0.000000 3.072449 2.196955 3.189264 1.531657 1.764206 2.230219 3.498359 3.383041 2.389272 3.610534 0.980130 0.000000 2.847282 3.181979 1.882742 4.847344 3.627132 3.186639 2.827124 3.122757 4.506244 1.888705 4.319397 3.937408 0.000000 3.291468 3.362324 2.389949 4.809807 3.173467 2.957396 3.083094 3.541327 4.027656 2.252052 4.150771 3.659592 0.983658 0.000000 3.520293 3.988697 2.558131 5.773615 4.521054 4.069880 3.543649 3.873328 5.370034 2.569855 5.231846 4.882275 0.961845 1.554681 0.000000 4.438203 4.138270 3.727475 4.999659 2.749912 3.030233 3.902934 4.508275 3.388927 3.376318 4.209304 3.552198 2.728329 1.755074 3.215565 0.000000 5.209162 4.975995 4.429331 5.782230 3.181661 3.350889 4.069326 4.825095 3.650386 3.566820 5.048516 4.306933 3.108882 2.193155 3.433355 0.962229 0.000000 4.224228 3.786069 3.635884 4.291440 1.787935 2.193290 3.362365 3.942243 2.418628 3.052810 3.575534 2.790380 2.921898 2.085072 3.619216 0.979217 1.534934 0.000000 2.728454 2.937825 3.011923 3.362129 4.177129 3.500103 2.757823 1.785459 4.754293 3.041813 3.753398 3.726839 4.020294 4.596781 4.731341 5.706730 6.218472 5.167599 0.000000 3.161058 3.604556 3.364479 4.287918 4.974694 4.212160 3.144970 2.227722 5.564820 3.328927 4.646130 4.630112 4.244139 4.967350 4.801552 6.265519 6.717558 5.818647 0.962193 0.000000 1.750800 2.067360 2.137696 3.008847 4.003571 3.449576 2.932656 2.094294 4.726953 2.938637 3.223616 3.322717 3.456510 4.032737 4.178538 5.200946 5.811101 4.755900 0.984850 1.541092 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3876,-.1474,-1.6942;-1.0686,.7452,-1.4468;-.6351,-.7345,-1.5025;-1.4212,2.5084,-.2359;1.0846,1.2501,1.1672;.5974,.4373,1.4622;-.1968,-1.0345,1.7071;-1.1206,-.8314,1.4445;1.324,1.7283,1.9673;.1661,-1.4779,.9194;-.6015,2.3254,-.706;.0083,2.0081,-.0073;.7981,-1.7588,-.8381;1.6007,-1.1919,-.7928;1.0873,-2.6016,-1.2002;2.8787,-.0313,-.4764;3.4965,-.5167,.079;2.355,.5069,.1521;-2.6926,-.466,.6807;-3.1485,-1.3131,.658;-2.305,-.3677,-.2193; 1.3630948 0.9737354 0.8877462 -19.12850 -19.12629 -19.12536 -19.12194 -19.12112 -19.11544 -19.11325 -1.03046 -1.01890 -1.01743 -1.01238 -1.00736 -0.99711 -0.99286 -0.54729 -0.53658 -0.53191 -0.52989 -0.52817 -0.52307 -0.52037 -0.43440 -0.42390 -0.40959 -0.40292 -0.39738 -0.39310 -0.37609 -0.32964 -0.32720 -0.32293 -0.32261 -0.32001 -0.31905 -0.31320 0.00818 0.04418 0.05121 0.06504 0.08187 0.09424 0.10800 0.11210 0.11599 0.13614 0.14694 0.15000 0.15470 0.15784 0.16597 0.17146 0.18259 0.19029 0.19718 0.20445 0.21428 0.22470 0.23222 0.24044 0.24066 0.25104 0.25600 0.26469 0.27557 0.27925 0.28016 0.28276 0.29148 0.29429 0.31406 0.35874 0.38212 0.38702 0.44296 0.44364 0.46898 0.49923 0.50962 0.52324 0.52739 0.53981 0.54524 0.55489 0.57405 0.58334 0.59376 0.61921 0.62544 0.64369 0.66163 0.69945 0.90066 0.94154 0.95069 0.96294 0.97499 0.99256 0.99451 1.01706 1.03511 1.03969 1.05427 1.05845 1.06185 1.07596 1.08081 1.08738 1.09554 1.10527 1.11370 1.12151 1.12981 1.21975 1.23470 1.25670 1.25807 1.27851 1.28546 1.28971 1.32618 1.33782 1.36034 1.37276 1.39080 1.41229 1.41916 1.42502 1.44526 1.46553 1.47880 1.49690 1.52109 1.56281 1.57871 1.59495 1.60530 1.61864 1.63445 1.66344 1.68383 1.71617 1.72655 1.75296 1.76598 1.79105 1.82517 1.83829 2.01892 2.03350 2.03851 2.05274 2.06459 2.20305 2.29295 2.30340 2.31749 2.32472 2.35218 2.37464 2.44168 2.47596 2.53316 2.58204 2.61963 2.62867 2.64297 2.69664 2.71060 2.72036 2.73818 2.75555 2.76531 2.77113 2.84513 2.85010 3.06731 3.07226 3.09093 3.09436 3.10253 3.11601 3.12093 3.14055 3.15444 3.16395 3.17539 3.18600 3.19627 3.20690 3.29441 3.31349 3.32397 3.33083 3.33945 3.36206 3.37480 3.67993 3.70849 3.71467 3.71903 3.73715 3.75605 3.77155 3.90204 3.90661 3.92435 3.92814 3.93703 3.94477 3.95485 4.99946 5.00859 5.01909 5.02676 5.04174 5.05363 5.07063 5.36252 5.38792 5.40110 5.43460 5.45770 5.46975 5.50180 5.64915 5.66320 5.67453 5.68408 5.69436 5.71183 5.75007 49.87745 49.88492 49.90146 49.92236 49.92918 49.94122 49.98440 1-A. 3.1140 -2.8683 3.6298 5.5767 -42.4512 -39.9287 -57.7196 -3.0216 3.4893 12.6139 4.2487 6.7711 -11.0198 -3.0216 3.4893 12.6139 22.7027 -31.9238 15.3926 -1.5037 -27.5290 24.1914 19.8743 9.5033 5.9749 13.9659 -782.7153 -486.3887 -463.3427 -6.6960 59.6394 -27.2829 88.6113 -5.2381 57.0381 -153.3970 -237.4465 -147.8316 1.1480 -10.2045 6.8429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; 0.000000 0.981373 0.000000 0.978092 1.547950 0.000000 3.237509 2.317815 3.772322 0.000000 4.007477 3.417463 3.740276 3.219209 0.000000 3.741666 3.362820 3.401447 3.596900 0.989078 0.000000 3.628161 3.707658 3.163578 4.652341 2.729883 1.753718 0.000000 3.188785 3.338729 2.954523 4.301840 3.116039 2.205594 0.980392 0.000000 4.905918 4.283936 4.682098 3.685929 0.964850 1.568769 3.244099 3.658113 0.000000 3.197512 3.401560 2.526168 4.755589 2.928829 2.093396 0.977903 1.541234 3.630606 0.000000 2.798581 1.820863 3.158024 0.965123 2.764347 3.197706 4.304300 4.099684 3.404250 4.243529 0.000000 3.076569 2.199512 3.196506 1.544399 1.790051 2.305144 3.631477 3.583201 2.435138 3.661619 0.981911 0.000000 2.822728 3.160919 1.850869 5.028804 3.681336 3.245969 2.815811 3.159163 4.566343 1.859703 4.271953 3.944631 0.000000 3.227059 3.289561 2.327934 4.863369 3.248306 3.044983 3.126514 3.613646 4.114248 2.279216 4.014951 3.611809 0.984965 0.000000 3.490290 3.955973 2.524836 5.936521 4.587351 4.144833 3.548337 3.913430 5.445942 2.570998 5.159773 4.879351 0.964772 1.562691 0.000000 4.253087 3.900005 3.588324 4.698945 2.763158 3.088820 3.997290 4.584090 3.443976 3.455074 3.800576 3.274150 2.749402 1.782122 3.278863 0.000000 5.132067 4.827942 4.400372 5.562554 3.246643 3.533531 4.370069 5.095273 3.748940 3.857731 4.694827 4.085715 3.252978 2.304546 3.619382 0.965080 0.000000 4.097049 3.626024 3.544379 4.091834 1.799169 2.237720 3.440820 4.014649 2.466210 3.112752 3.283822 2.576142 2.948505 2.128746 3.673873 0.981734 1.546908 0.000000 2.753241 3.030151 3.063890 3.970723 4.241629 3.568009 2.805976 1.838778 4.815033 3.092208 4.049632 3.932176 4.130936 4.704424 4.843031 5.741461 6.437756 5.214218 0.000000 3.216666 3.708429 3.484142 4.864402 5.111295 4.368983 3.308111 2.370829 5.694315 3.514978 4.926992 4.852461 4.474581 5.188315 5.042459 6.417146 7.083493 5.968744 0.964922 0.000000 1.776755 2.158915 2.189470 3.533380 4.053451 3.494930 2.930401 2.106668 4.773432 2.929023 3.466748 3.487876 3.538386 4.101975 4.254610 5.180428 5.951294 4.761380 0.986413 1.551027 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2445,.2389,-1.6862;-.7762,1.0346,-1.3537;-.6179,-.4953,-1.5283;-.5674,3.0371,-.2053;1.1219,.8793,1.4839;.4939,.1284,1.6253;-.5515,-1.2768,1.5365;-1.4236,-.9067,1.2843;1.356,1.2154,2.3575;-.1899,-1.6174,.6942;.0899,2.4265,-.5612;.4502,1.9568,.2222;.5836,-1.7953,-.9877;1.4481,-1.3394,-.8661;.767,-2.6058,-1.4778;2.7838,-.2502,-.4128;3.503,-.7489,-.006;2.3199,.1881,.3332;-2.8831,-.1107,.4986;-3.574,-.7537,.2976;-2.3895,.013,-.3464; 1.3324347 0.9710524 0.8818389 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.22514606e+00 -1.12848983e+00 1.42805529e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001153436 0.001834091 -0.001672345 0.001097093 -0.000278092 0.001805234 -0.001841760 -0.003292489 -0.000884407 -0.000158385 0.003348494 0.001159473 0.001599533 -0.000649233 -0.000881695 -0.000433429 0.000044123 0.000283653 -0.002265402 -0.000122461 0.001061180 -0.000272556 0.001487676 0.000104832 -0.000632202 -0.000257255 0.002614193 0.001465630 -0.001692879 -0.002365468 0.002748153 -0.000222923 -0.001173740 -0.001760197 -0.002389110 0.000953220 -0.000422007 0.003515588 0.000449953 0.000672243 -0.001336204 0.000785021 -0.000406042 -0.001222203 -0.002675314 0.002452080 -0.000411174 -0.001468213 -0.001631374 -0.003192914 0.000280599 -0.000333405 0.002715077 0.002122171 -0.000708809 0.000952669 0.002457815 -0.001916072 0.001687736 -0.002110620 0.001593472 -0.000518517 -0.000845542 0.003515588 0.001635163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361456162298 -535.361459913311 -0.000003751013 -535.361459923427 -0.000000010115 -535.361459954985 -0.000000031558 -535.361459956320 -0.000000001335 -535.361459956352 -0.000000000032 -535.361459956376 -0.000000000024 -535.361459956 7 5.335132881765e+02 -2.048385438652e+03 5.883634032878e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4707S Mon Apr 24 16:59:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.770860 0.393704 0.385970 0.306628 -0.755321 0.403050 -0.723561 0.404394 0.339860 0.343304 -0.721656 0.418981 -0.768216 0.418646 0.350208 -0.727958 0.315100 0.410593 -0.756637 0.321174 0.412597 -0.00000 -19.13086 -19.12884 -19.12551 -19.12295 -19.12083 -19.11526 -19.11205 -1.02847 -1.01796 -1.01502 -1.01035 -1.00641 -0.99645 -0.99150 -0.54907 -0.53836 -0.53225 -0.53009 -0.52673 -0.52236 -0.51927 -0.43387 -0.42502 -0.40640 -0.40059 -0.39325 -0.39148 -0.37312 -0.33066 -0.32903 -0.32359 -0.32219 -0.31961 -0.31921 -0.31252 0.00809 0.04578 0.04926 0.06238 0.07867 0.09685 0.10829 0.11203 0.11463 0.13449 0.14481 0.15002 0.15316 0.15975 0.16335 0.17301 0.18018 0.18859 0.19348 0.20256 0.20949 0.22426 0.23155 0.23564 0.23817 0.24938 0.26073 0.26252 0.27160 0.27553 0.27862 0.28388 0.28923 0.30726 0.32295 0.34179 0.37038 0.37799 0.40677 0.43599 0.45984 0.49232 0.51603 0.51890 0.52519 0.53162 0.54593 0.55277 0.57609 0.58093 0.59130 0.60349 0.62265 0.64191 0.65189 0.68927 0.90055 0.92634 0.95661 0.96692 0.98504 1.00381 1.01279 1.02973 1.03386 1.04723 1.05438 1.05626 1.06399 1.07248 1.07291 1.08574 1.08805 1.09181 1.10472 1.11179 1.12291 1.22671 1.25366 1.26271 1.26825 1.27067 1.28171 1.29831 1.32191 1.32778 1.34461 1.36203 1.37565 1.39800 1.40235 1.42030 1.43144 1.45824 1.47301 1.49138 1.53393 1.57062 1.58577 1.60118 1.60598 1.61830 1.62192 1.65967 1.68359 1.70093 1.72050 1.74702 1.77275 1.78366 1.82883 1.84118 2.02196 2.03417 2.03451 2.04896 2.05965 2.18464 2.25293 2.27880 2.30521 2.30718 2.35173 2.37152 2.41753 2.44350 2.52673 2.55767 2.57894 2.59120 2.60243 2.67974 2.69514 2.71814 2.72412 2.72970 2.75112 2.77134 2.82913 2.85421 3.06232 3.07269 3.08868 3.09119 3.09560 3.11150 3.11943 3.14094 3.14159 3.15258 3.16473 3.17725 3.18064 3.19884 3.28992 3.30999 3.31881 3.32508 3.33680 3.36266 3.36471 3.68680 3.69989 3.70978 3.71097 3.73213 3.74619 3.75841 3.88098 3.91386 3.91562 3.92586 3.93409 3.93625 3.95527 4.99375 5.00467 5.00777 5.01796 5.02579 5.03525 5.06672 5.34668 5.38272 5.38941 5.42464 5.45383 5.46953 5.48854 5.63351 5.65114 5.67048 5.67427 5.68643 5.70457 5.75461 49.86976 49.87716 49.89348 49.91602 49.92881 49.93283 49.97144 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 O H H H O H O H H H O H O H H O H H O H H -0.777540 0.404087 0.383210 0.313157 -0.742276 0.389090 -0.725894 0.389814 0.349033 0.354945 -0.721731 0.401513 -0.755772 0.406110 0.355081 -0.731296 0.323577 0.406049 -0.755582 0.324536 0.409891 -0.00000 1.11726758e+00 -9.57047127e-01 1.17330491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8398 -2.4326 2.9822 4.7829 -40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614 4.0021 5.1839 -9.1860 -4.4655 6.6435 14.6614 14.4434 -5.9416 23.8559 -2.9348 -37.6464 15.5261 23.8357 4.7836 -7.1804 10.0061 -656.5241 -433.4706 -425.8291 16.2062 59.8992 -68.0023 88.3342 12.7988 72.1613 -194.4196 -231.3123 -149.6457 9.2682 6.2391 3.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.36146 1.73E-9 1.754E-5 -14.8241589,5.4889213,9.3352376,2.3340983,3.542112,1.7038953 C01 [X(H14O7)] -1.1729949 -1.3803142 0.5095941 -0.000023975 0.000024704 0.000013473 0.000001651 -0.000002999 -0.000012393 0.000006355 -0.000032445 -0.000004150 -0.000006665 0.000008121 -0.000023372 -0.000001737 -0.000015426 0.000027649 -0.000007474 0.000005867 -0.000022614 0.000038239 0.000029569 -0.000016048 -0.000009400 -0.000027999 -0.000006919 -0.000000072 0.000026363 -0.000002839 0.000002582 -0.000039353 0.000021155 -0.000000067 -0.000001537 0.000026710 -0.000010134 0.000008000 -0.000008016 -0.000028307 0.000001704 0.000003451 0.000017820 -0.000009821 0.000012089 0.000022871 0.000001526 0.000003852 -0.000027163 0.000017236 0.000007370 0.000012238 0.000011487 0.000012983 0.000006065 0.000000856 0.000018833 -0.000008768 0.000035558 -0.000013509 0.000005710 -0.000010334 -0.000017082 0.000010229 -0.000031077 -0.000020622 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF33 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; Optimization 7H2O-solo/ CONF33 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/7H2O/7H2O-solo/water/CONF33/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 1 1 1 2 3 4 5 5 5 5 6 7 7 8 10 11 13 13 14 16 16 19 19 2 3 21 11 13 11 6 9 12 18 7 8 10 19 13 12 14 15 16 17 18 20 21 0.9814 0.9781 1.7768 1.8209 1.8509 0.9651 0.9891 0.9648 1.7901 1.7992 1.7537 0.9804 0.9779 1.8388 1.8597 0.9819 0.985 0.9648 1.7821 0.9651 0.9817 0.9649 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 6 6 8 7 2 2 4 3 3 3 10 10 14 14 14 17 8 8 20 1 1 1 5 5 5 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 21 21 9 12 18 12 18 18 8 10 10 13 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 104.3682 98.9239 101.2868 106.8054 108.629 102.8596 121.3024 123.4605 91.7368 103.9324 95.865 103.8173 165.0441 108.6724 98.9801 104.9689 85.8125 106.3011 124.4119 102.0718 128.2339 106.5403 110.4814 96.4289 105.2288 111.6406 91.3259 105.2776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 5 13 5 1 1 1 5 7 5 13 5 1 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 21 11 13 7 19 11 16 16 19 11 13 7 19 11 16 16 19 7 5 1 3 3 2 1 4 7 5 1 3 3 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.9599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5524 171.0592 168.6321 171.7422 169.8108 166.8228 175.0767 181.0885 177.0079 172.4346 182.5627 183.3001 170.9023 183.2198 189.5547 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 3 3 21 21 2 2 2 21 21 21 2 2 3 3 9 9 12 12 18 18 6 6 9 9 18 18 6 6 9 9 12 12 6 6 10 10 6 8 7 7 7 3 3 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 11 11 11 11 13 13 13 13 13 13 19 19 19 19 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 10 10 13 13 13 16 16 16 16 16 16 4 12 4 12 10 14 15 10 14 15 8 20 8 20 8 10 8 10 8 10 2 4 2 4 2 4 14 17 14 17 14 17 20 21 20 21 13 13 3 14 15 17 18 17 18 17 18 -147.753 -39.3546 -44.7729 63.6255 80.3422 -20.4135 -145.7323 -20.4354 -121.1911 113.49 -80.5057 168.0704 25.2837 -86.1403 104.2903 -150.9832 -30.7815 73.945 -124.4051 -19.6786 -28.0825 83.4075 -153.3411 -41.8511 75.2085 -173.3016 24.1278 -87.3591 144.6909 33.204 -84.6614 163.8517 174.7998 69.3153 77.3527 -28.1317 -29.1523 76.7811 -50.8522 54.9396 177.5642 173.1184 65.6903 86.4169 -21.0111 -50.4231 -157.8511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00062 0.00074 0.00097 0.00132 0.00135 0.00223 0.00238 0.00329 0.00383 0.00476 0.00504 0.00567 0.00618 0.00659 0.00767 0.00889 0.00962 0.01003 0.01060 0.01072 0.01097 0.01156 0.01213 0.01246 0.01335 0.01369 0.01409 0.01526 0.01570 0.01641 0.01713 0.01789 0.01840 0.02023 0.02243 0.03779 0.04403 0.04965 0.05287 0.05520 0.06145 0.06405 0.39819 0.40840 0.42589 0.43563 0.43970 0.44744 0.45258 0.46026 0.47298 0.52693 0.52716 0.52733 0.52793 0.52825 Angle between quadratic step and forces= 58.47 degrees. 1 2 3 0.00176374 0.00000443 0.00000000 0.00000608 0.00000246 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.85453 1.84833 3.35758 3.44093 3.49764 1.82382 1.86909 1.82330 3.38271 3.39994 3.31405 1.85267 1.84797 3.47479 3.51433 1.85554 1.86131 1.82316 3.36772 1.82374 1.85521 1.82344 1.86405 1.82157 1.72655 1.76779 1.86411 1.89593 1.79524 2.11713 2.15479 1.60111 1.81396 1.67316 1.81195 2.88056 1.89669 1.72753 1.83205 1.49771 1.85530 2.17140 1.78149 2.23810 1.85948 1.92826 1.68300 1.83659 1.94850 1.59394 1.83744 3.03617 3.01161 2.98555 2.94319 2.99747 2.96376 2.91161 3.05567 3.16059 3.08937 3.00955 3.18632 3.19919 2.98281 3.19779 3.30835 -2.57878 -0.68687 -0.78143 1.11047 1.40224 -0.35628 -2.54351 -0.35667 -2.11518 1.98077 -1.40509 2.93338 0.44128 -1.50343 1.82021 -2.63515 -0.53724 1.29058 -2.17128 -0.34346 -0.49013 1.45574 -2.67631 -0.73044 1.31264 -3.02468 0.42111 -1.52470 2.52533 0.57952 -1.47762 2.85975 3.05083 1.20978 1.35006 -0.49099 -0.50880 1.34008 -0.88754 0.95888 3.09908 3.02149 1.14651 1.50826 -0.36671 -0.88005 -2.75502 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -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 -0.00003 0.00016 -0.00218 0.00067 -0.00186 -0.00001 0.00010 -0.00002 -0.00047 0.00018 -0.00128 -0.00011 -0.00009 0.00166 -0.00017 0.00005 0.00009 -0.00002 -0.00130 -0.00003 -0.00008 -0.00001 0.00017 -0.00010 0.00174 0.00074 0.00003 -0.00143 -0.00047 -0.00175 0.00452 -0.00122 0.00163 0.00088 0.00026 -0.00086 -0.00335 -0.00052 0.00003 -0.00006 -0.00172 -0.00451 -0.00041 0.00620 0.00012 0.00100 0.00212 0.00011 -0.00033 -0.00186 -0.00006 -0.00024 0.00036 0.00088 0.00066 0.00080 0.00032 -0.00137 0.00017 0.00035 -0.00058 0.00010 0.00022 0.00031 -0.00058 0.00030 -0.00071 -0.00005 -0.00108 0.00110 0.00007 -0.00005 0.00033 0.00575 -0.00204 -0.00167 0.00376 0.00103 0.00192 0.00145 0.00235 -0.00336 -0.00262 0.00026 0.00099 0.00174 0.00248 0.00085 -0.00283 0.00373 0.00005 -0.00010 -0.00378 -0.00196 -0.00372 0.00051 -0.00125 -0.00020 -0.00197 -0.00161 -0.00082 -0.00293 -0.00214 -0.00682 -0.00481 0.00691 0.00514 0.00959 0.00221 0.00100 0.00253 0.00132 -0.00494 -0.00614 -0.00003 0.00016 -0.00218 0.00067 -0.00186 -0.00001 0.00010 -0.00002 -0.00047 0.00018 -0.00128 -0.00011 -0.00009 0.00166 -0.00017 0.00005 0.00009 -0.00002 -0.00130 -0.00003 -0.00008 -0.00001 0.00017 -0.00010 0.00174 0.00074 0.00003 -0.00143 -0.00047 -0.00175 0.00452 -0.00122 0.00163 0.00088 0.00026 -0.00086 -0.00335 -0.00052 0.00003 -0.00006 -0.00172 -0.00451 -0.00041 0.00620 0.00011 0.00100 0.00212 0.00011 -0.00033 -0.00186 -0.00006 -0.00024 0.00036 0.00088 0.00066 0.00080 0.00032 -0.00137 0.00018 0.00035 -0.00058 0.00010 0.00022 0.00031 -0.00058 0.00030 -0.00071 -0.00005 -0.00108 0.00110 0.00007 -0.00005 0.00033 0.00574 -0.00204 -0.00166 0.00375 0.00103 0.00192 0.00145 0.00235 -0.00336 -0.00261 0.00025 0.00100 0.00174 0.00248 0.00085 -0.00283 0.00373 0.00005 -0.00010 -0.00378 -0.00196 -0.00372 0.00052 -0.00125 -0.00020 -0.00197 -0.00161 -0.00082 -0.00293 -0.00214 -0.00682 -0.00481 0.00691 0.00514 0.00959 0.00221 0.00100 0.00253 0.00132 -0.00494 -0.00615 1.85450 1.84848 3.35540 3.44160 3.49578 1.82380 1.86918 1.82328 3.38224 3.40012 3.31277 1.85256 1.84788 3.47645 3.51416 1.85559 1.86141 1.82314 3.36642 1.82371 1.85513 1.82343 1.86422 1.82147 1.72829 1.76853 1.86413 1.89450 1.79476 2.11538 2.15931 1.59989 1.81559 1.67404 1.81222 2.87970 1.89334 1.72701 1.83208 1.49765 1.85358 2.16688 1.78108 2.24431 1.85958 1.92926 1.68512 1.83670 1.94816 1.59208 1.83738 3.03593 3.01197 2.98643 2.94385 2.99827 2.96408 2.91023 3.05584 3.16094 3.08879 3.00966 3.18654 3.19950 2.98223 3.19808 3.30765 -2.57882 -0.68794 -0.78034 1.11054 1.40219 -0.35595 -2.53777 -0.35871 -2.11685 1.98452 -1.40406 2.93530 0.44273 -1.50108 1.81685 -2.63777 -0.53698 1.29158 -2.16954 -0.34097 -0.48928 1.45291 -2.67257 -0.73039 1.31254 -3.02846 0.41915 -1.52842 2.52585 0.57827 -1.47782 2.85779 3.04923 1.20896 1.34713 -0.49313 -0.51562 1.33527 -0.88063 0.96402 3.10867 3.02370 1.14752 1.51079 -0.36540 -0.88499 -2.76117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.007041 0.001764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.850776e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.1570183573 21 21 21 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) -0.0182952161 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981373 0.000000 0.978092 1.547950 0.000000 3.237509 2.317815 3.772322 0.000000 4.007477 3.417463 3.740276 3.219209 0.000000 3.741666 3.362820 3.401447 3.596900 0.989078 0.000000 3.628161 3.707658 3.163578 4.652341 2.729883 1.753718 0.000000 3.188785 3.338729 2.954523 4.301840 3.116039 2.205594 0.980392 0.000000 4.905918 4.283936 4.682098 3.685929 0.964850 1.568769 3.244099 3.658113 0.000000 3.197512 3.401560 2.526168 4.755589 2.928829 2.093396 0.977903 1.541234 3.630606 0.000000 2.798581 1.820863 3.158024 0.965123 2.764347 3.197706 4.304300 4.099684 3.404250 4.243529 0.000000 3.076569 2.199512 3.196506 1.544399 1.790051 2.305144 3.631477 3.583201 2.435138 3.661619 0.981911 0.000000 2.822728 3.160919 1.850869 5.028804 3.681336 3.245969 2.815811 3.159163 4.566343 1.859703 4.271953 3.944631 0.000000 3.227059 3.289561 2.327934 4.863369 3.248306 3.044983 3.126514 3.613646 4.114248 2.279216 4.014951 3.611809 0.984965 0.000000 3.490290 3.955973 2.524836 5.936521 4.587351 4.144833 3.548337 3.913430 5.445942 2.570998 5.159773 4.879351 0.964772 1.562691 0.000000 4.253087 3.900005 3.588324 4.698945 2.763158 3.088820 3.997290 4.584090 3.443976 3.455074 3.800576 3.274150 2.749402 1.782122 3.278863 0.000000 5.132067 4.827942 4.400372 5.562554 3.246643 3.533531 4.370069 5.095273 3.748940 3.857731 4.694827 4.085715 3.252978 2.304546 3.619382 0.965080 0.000000 4.097049 3.626024 3.544379 4.091834 1.799169 2.237720 3.440820 4.014649 2.466210 3.112752 3.283822 2.576142 2.948505 2.128746 3.673873 0.981734 1.546908 0.000000 2.753241 3.030151 3.063890 3.970723 4.241629 3.568009 2.805976 1.838778 4.815033 3.092208 4.049632 3.932176 4.130936 4.704424 4.843031 5.741461 6.437756 5.214218 0.000000 3.216666 3.708429 3.484142 4.864402 5.111295 4.368983 3.308111 2.370829 5.694315 3.514978 4.926992 4.852461 4.474581 5.188315 5.042459 6.417146 7.083493 5.968744 0.964922 0.000000 1.776755 2.158915 2.189470 3.533380 4.053451 3.494930 2.930401 2.106668 4.773432 2.929023 3.466748 3.487876 3.538386 4.101975 4.254610 5.180428 5.951294 4.761380 0.986413 1.551027 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2445,.2389,-1.6862;-.7762,1.0346,-1.3537;-.6179,-.4953,-1.5283;-.5674,3.0371,-.2053;1.1219,.8793,1.4839;.4939,.1284,1.6253;-.5515,-1.2768,1.5365;-1.4236,-.9067,1.2843;1.356,1.2154,2.3575;-.1899,-1.6174,.6942;.0899,2.4265,-.5612;.4502,1.9568,.2222;.5836,-1.7953,-.9877;1.4481,-1.3394,-.8661;.767,-2.6058,-1.4778;2.7838,-.2502,-.4128;3.503,-.7489,-.006;2.3199,.1881,.3332;-2.8831,-.1107,.4986;-3.574,-.7537,.2976;-2.3895,.013,-.3464; 1.3324347 0.9710524 0.8818389 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= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361459956356 -535.361459956 1 5.335132830977e+02 -2.048385437273e+03 5.883634069873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.00D+01 1.44D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.42D+00 1.82D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.28D-02 1.23D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.53D-05 5.14D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.61D-08 2.24D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 8.99D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 7.23D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.222 0.270 76.434 -0.482 1.069 73.564 72.500 -0.266 71.053 -0.407 1.813 68.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1898.200S Mon Apr 24 17:03:08 2023 -19.13086 -19.12884 -19.12551 -19.12295 -19.12083 -19.11526 -19.11205 -1.02847 -1.01796 -1.01502 -1.01035 -1.00641 -0.99645 -0.99150 -0.54907 -0.53836 -0.53225 -0.53009 -0.52673 -0.52236 -0.51927 -0.43387 -0.42502 -0.40640 -0.40059 -0.39325 -0.39148 -0.37312 -0.33066 -0.32903 -0.32359 -0.32219 -0.31961 -0.31921 -0.31252 0.00809 0.04578 0.04926 0.06238 0.07867 0.09685 0.10829 0.11203 0.11463 0.13449 0.14481 0.15002 0.15316 0.15975 0.16335 0.17301 0.18018 0.18859 0.19348 0.20256 0.20949 0.22426 0.23155 0.23564 0.23817 0.24938 0.26073 0.26252 0.27160 0.27553 0.27862 0.28388 0.28923 0.30726 0.32295 0.34179 0.37038 0.37799 0.40677 0.43599 0.45984 0.49232 0.51603 0.51890 0.52519 0.53162 0.54593 0.55277 0.57609 0.58093 0.59130 0.60349 0.62265 0.64191 0.65189 0.68927 0.90055 0.92634 0.95661 0.96692 0.98504 1.00381 1.01279 1.02973 1.03386 1.04723 1.05438 1.05626 1.06399 1.07248 1.07291 1.08574 1.08805 1.09181 1.10472 1.11179 1.12291 1.22671 1.25366 1.26271 1.26825 1.27067 1.28171 1.29831 1.32191 1.32778 1.34461 1.36203 1.37565 1.39800 1.40235 1.42030 1.43144 1.45824 1.47301 1.49138 1.53393 1.57062 1.58577 1.60118 1.60598 1.61830 1.62192 1.65967 1.68359 1.70093 1.72050 1.74702 1.77275 1.78366 1.82883 1.84118 2.02196 2.03417 2.03451 2.04896 2.05965 2.18464 2.25293 2.27880 2.30521 2.30718 2.35173 2.37152 2.41753 2.44350 2.52673 2.55767 2.57894 2.59120 2.60243 2.67974 2.69514 2.71814 2.72412 2.72970 2.75112 2.77134 2.82913 2.85421 3.06232 3.07269 3.08868 3.09119 3.09560 3.11150 3.11943 3.14094 3.14159 3.15258 3.16473 3.17725 3.18064 3.19884 3.28992 3.30999 3.31881 3.32508 3.33680 3.36266 3.36471 3.68680 3.69989 3.70978 3.71097 3.73213 3.74619 3.75841 3.88098 3.91386 3.91562 3.92586 3.93409 3.93625 3.95527 4.99375 5.00467 5.00777 5.01796 5.02579 5.03525 5.06672 5.34668 5.38272 5.38941 5.42464 5.45383 5.46953 5.48854 5.63351 5.65114 5.67048 5.67427 5.68643 5.70457 5.75461 49.86976 49.87716 49.89348 49.91602 49.92881 49.93283 49.97144 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 O H H H O H O H H H O H O H H O H H O H H -0.777540 0.404087 0.383210 0.313157 -0.742276 0.389090 -0.725894 0.389814 0.349033 0.354945 -0.721731 0.401513 -0.755772 0.406110 0.355081 -0.731296 0.323576 0.406049 -0.755582 0.324535 0.409891 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.009757 -0.004154 0.018865 -0.007061 0.005419 -0.001671 -0.021156 -0.00000 1.11726755e+00 -9.57047023e-01 1.17330475e+00 7.82217893e+01 2.70270740e-01 7.64335958e+01 -4.81846952e-01 1.06948011e+00 7.35640745e+01 -10.3280 -0.0013 -0.0012 -0.0005 10.4551 14.3033 40.9925 46.1084 51.5608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9130 45.8650 51.4174 65.5122 76.4604 95.1133 156.2772 185.3890 189.7273 197.3699 205.7319 214.9167 226.0082 229.1256 234.0399 240.3716 245.8501 250.0787 256.1331 264.4766 388.3524 418.4707 421.4574 446.0978 476.9976 511.2395 577.4558 625.7503 649.2069 693.8352 720.0888 722.9606 744.6655 781.2732 839.5372 867.0383 1597.0207 1605.5178 1614.6066 1621.2016 1625.2054 1655.0633 1659.7291 3291.1112 3345.6516 3381.2821 3438.6350 3472.9278 3493.7947 3498.9365 3540.1294 3565.2099 3830.4950 3830.6229 3831.3736 3834.4907 3835.7399 5.6724 5.4424 5.4016 6.7014 6.6436 7.2920 2.0095 3.8132 3.1815 4.3992 4.7698 5.4237 2.0012 3.6634 2.8303 1.6342 1.7385 1.1763 1.7740 1.5123 1.0589 1.0790 1.0530 1.0529 1.1224 1.0290 1.0351 1.0437 1.0411 1.0529 1.0305 1.0492 1.0557 1.0495 1.0381 1.0310 1.0754 1.0748 1.0736 1.0730 1.0708 1.0700 1.0680 1.0663 1.0653 1.0653 1.0638 1.0627 1.0607 1.0588 1.0750 1.0718 1.0672 1.0668 1.0669 1.0674 1.0676 0.0056 0.0067 0.0084 0.0169 0.0229 0.0389 0.0289 0.0772 0.0675 0.1010 0.1189 0.1476 0.0602 0.1133 0.0913 0.0556 0.0619 0.0433 0.0686 0.0623 0.0941 0.1113 0.1102 0.1235 0.1505 0.1585 0.2034 0.2408 0.2585 0.2987 0.3148 0.3231 0.3449 0.3774 0.4311 0.4567 1.6160 1.6323 1.6491 1.6615 1.6663 1.7269 1.7334 6.8049 7.0255 7.1763 7.4110 7.5515 7.6288 7.6370 7.9377 8.0269 9.2257 9.2227 9.2277 9.2464 9.2543 4.4481 9.9500 10.4202 1.7142 3.5369 1.4063 23.2124 27.8346 23.6451 14.2660 53.0730 32.9490 137.1698 69.4395 137.2802 51.0690 118.2937 117.2911 219.1671 51.8516 68.4837 288.6152 211.8403 28.4520 356.7497 24.0064 18.0400 124.5721 210.8613 281.1459 173.0725 521.9476 282.5810 205.4427 228.1610 116.5189 321.5741 3.7042 131.2395 169.7117 31.4420 40.8483 164.7806 926.5326 1280.1905 1037.8204 1290.2044 1158.3807 430.7524 847.1209 568.2728 1114.9636 109.6680 116.8490 137.0067 155.0888 130.1468 0.11 -0.06 -0.02 0.14 -0.08 -0.02 0.06 -0.10 0.02 0.12 -0.08 -0.05 -0.05 -0.09 0.13 -0.05 -0.10 0.10 -0.08 -0.07 0.05 -0.04 -0.01 0.00 -0.02 -0.13 0.14 -0.05 -0.08 0.08 0.14 -0.10 0.02 0.07 -0.09 0.06 0.01 -0.11 0.11 -0.04 0.01 0.00 0.06 -0.08 0.08 -0.19 0.30 -0.24 0.03 0.49 -0.40 -0.14 0.17 -0.13 0.05 0.12 -0.04 -0.01 0.19 -0.04 0.07 0.06 -0.04 -0.13 0.04 0.07 -0.05 0.04 -0.04 -0.11 0.04 -0.01 0.45 0.19 -0.35 -0.17 0.02 0.04 -0.11 -0.04 0.01 0.03 -0.15 -0.03 0.01 -0.16 0.03 -0.26 0.06 0.05 0.02 -0.07 -0.06 0.28 -0.05 -0.25 0.12 -0.04 -0.17 -0.00 0.11 -0.10 -0.02 0.12 -0.03 0.05 0.15 -0.15 -0.02 0.08 0.13 -0.08 0.02 0.17 -0.07 0.06 0.12 0.02 -0.06 0.15 -0.02 -0.01 0.12 -0.02 0.00 0.14 -0.00 -0.09 -0.12 -0.02 -0.07 -0.13 0.01 -0.07 -0.10 -0.31 -0.16 -0.01 -0.12 -0.01 -0.01 -0.04 -0.08 -0.02 0.04 -0.14 -0.05 0.08 -0.03 -0.02 -0.16 0.00 -0.00 0.03 -0.10 -0.07 -0.20 -0.04 0.00 -0.19 -0.04 -0.00 0.06 -0.02 -0.08 0.04 -0.00 -0.01 0.11 0.00 -0.10 0.01 -0.01 0.11 -0.03 -0.03 0.16 -0.04 -0.00 0.08 0.23 0.31 0.14 -0.01 0.53 0.25 0.13 0.15 0.06 0.20 0.12 0.03 0.19 0.14 0.01 0.17 0.10 0.06 -0.11 0.20 -0.04 -0.18 0.09 -0.11 -0.09 0.02 -0.06 0.08 -0.13 0.11 0.08 -0.14 0.08 -0.04 0.02 -0.13 0.07 -0.19 0.13 0.01 0.31 -0.01 -0.08 0.24 -0.01 -0.11 -0.16 0.03 -0.11 -0.16 0.01 -0.15 -0.08 -0.12 -0.19 -0.11 -0.02 -0.17 -0.04 0.05 -0.20 -0.03 -0.07 0.19 -0.13 -0.01 0.21 -0.11 -0.11 0.22 -0.01 0.02 0.07 -0.04 0.26 0.04 0.02 0.14 0.12 0.00 0.27 -0.03 0.13 0.01 -0.10 -0.13 -0.24 -0.12 -0.10 -0.22 -0.17 -0.11 -0.07 -0.17 -0.09 -0.05 -0.09 -0.13 -0.24 -0.15 -0.08 -0.07 -0.01 0.18 -0.04 -0.03 0.09 -0.08 0.18 -0.04 0.11 0.19 -0.05 0.05 0.12 0.02 -0.01 0.20 0.04 -0.07 0.22 0.11 -0.00 0.09 -0.01 -0.11 -0.17 0.10 0.07 -0.23 0.19 -0.00 -0.08 0.06 0.11 -0.07 0.12 -0.22 -0.12 0.14 -0.19 -0.07 0.15 -0.09 0.04 0.00 0.06 -0.01 -0.18 -0.13 -0.02 -0.14 0.03 -0.10 -0.15 0.26 -0.05 -0.08 0.16 -0.01 -0.00 -0.20 -0.01 -0.08 0.27 -0.04 -0.03 -0.03 -0.05 -0.14 -0.10 -0.10 0.26 0.23 -0.04 0.18 0.11 -0.22 0.23 0.23 0.18 0.03 -0.06 0.10 -0.07 -0.04 0.13 -0.03 -0.05 0.14 -0.06 -0.05 0.11 -0.03 -0.06 0.08 0.00 -0.07 -0.07 0.10 -0.07 -0.03 0.06 -0.02 -0.11 0.07 -0.10 0.04 0.04 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.04 0.08 -0.04 -0.13 0.06 -0.06 -0.07 -0.07 -0.00 0.02 0.09 0.07 -0.18 0.01 0.02 0.01 0.00 0.01 0.01 0.01 -0.06 0.12 0.04 -0.11 0.09 0.04 -0.44 0.76 0.01 -0.00 -0.00 0.09 0.11 -0.02 0.02 0.01 -0.00 -0.02 -0.01 0.03 -0.04 0.01 0.02 -0.07 0.04 0.02 0.00 0.11 0.03 0.04 0.06 0.10 -0.03 0.07 -0.03 0.09 -0.12 0.12 -0.18 -0.02 -0.11 -0.20 -0.01 -0.13 -0.06 0.21 -0.02 -0.08 0.16 -0.06 -0.59 0.31 -0.12 -0.08 0.07 0.04 0.03 -0.17 0.11 -0.01 -0.24 0.10 0.01 -0.08 -0.05 0.01 -0.09 -0.05 0.02 -0.08 -0.04 0.08 0.01 -0.03 0.10 0.06 -0.01 0.06 -0.00 -0.04 0.13 -0.06 0.06 0.21 -0.16 0.10 0.06 0.01 0.03 0.06 0.01 0.14 0.08 0.02 0.13 0.07 0.01 0.12 -0.05 -0.14 -0.02 -0.05 0.14 0.04 0.01 0.11 0.04 0.08 -0.13 -0.01 0.08 -0.13 0.01 -0.50 0.50 0.03 0.11 -0.00 -0.06 -0.03 -0.13 0.01 -0.03 -0.11 0.04 -0.05 0.12 0.04 0.00 0.05 -0.01 -0.14 0.05 0.12 0.03 -0.09 -0.11 0.02 -0.15 -0.16 0.16 -0.00 -0.09 -0.04 0.05 -0.10 -0.10 0.16 -0.22 0.08 0.03 -0.05 0.06 -0.06 0.15 0.05 -0.04 0.10 0.09 -0.04 0.15 -0.04 -0.09 -0.03 -0.01 -0.13 -0.13 -0.03 -0.13 -0.14 0.06 0.10 -0.17 0.03 0.08 -0.11 0.33 -0.42 -0.11 0.04 0.13 -0.20 -0.02 -0.07 -0.02 -0.00 -0.04 -0.01 -0.03 0.21 0.12 -0.00 0.18 0.11 -0.08 0.10 0.28 -0.19 -0.00 0.07 -0.22 -0.04 0.10 -0.23 -0.01 0.07 0.12 -0.01 -0.04 0.14 -0.04 -0.03 0.14 -0.02 -0.04 -0.05 0.26 0.16 0.02 0.22 0.20 -0.08 0.21 0.02 -0.01 -0.03 -0.15 0.09 -0.02 -0.06 0.11 -0.02 0.04 0.04 -0.06 0.09 0.08 -0.02 0.02 0.48 -0.21 -0.09 0.05 -0.14 0.13 -0.13 -0.18 -0.12 -0.03 -0.03 -0.08 0.02 -0.16 -0.03 -0.02 -0.10 0.00 0.10 -0.07 -0.16 -0.01 0.09 0.10 0.01 0.18 0.17 -0.12 0.05 0.07 -0.00 0.06 -0.13 0.08 0.01 -0.25 0.10 0.14 -0.07 -0.07 0.01 0.15 -0.04 0.04 0.05 -0.02 0.03 0.06 -0.12 0.10 -0.22 0.06 0.02 0.24 -0.02 0.06 0.09 -0.24 0.02 -0.11 -0.20 0.07 -0.19 0.02 -0.16 0.32 -0.13 0.09 -0.09 -0.10 0.08 -0.16 -0.06 0.21 -0.12 -0.02 -0.00 -0.00 0.03 -0.09 -0.02 -0.08 -0.17 0.25 0.10 -0.05 -0.08 0.22 0.04 -0.17 0.17 -0.07 -0.04 0.26 -0.08 -0.02 0.20 -0.02 -0.01 0.20 -0.02 -0.07 -0.03 -0.08 0.06 0.05 -0.11 0.03 -0.04 -0.12 -0.09 -0.14 -0.15 0.01 -0.04 -0.00 -0.04 -0.03 0.01 0.06 0.00 -0.00 0.09 -0.00 -0.01 0.09 0.20 -0.07 -0.08 0.04 0.10 0.06 0.05 0.03 0.04 0.02 0.01 0.04 -0.06 0.03 -0.15 -0.02 -0.07 -0.10 0.00 -0.47 0.70 0.05 0.04 0.02 0.03 0.07 0.10 -0.06 0.01 -0.02 0.02 0.02 -0.07 -0.06 0.11 -0.10 0.08 -0.04 -0.05 0.16 0.11 -0.06 0.19 0.07 0.02 0.12 0.08 -0.11 -0.26 -0.27 -0.13 0.01 0.01 0.01 -0.02 0.07 0.11 -0.12 -0.01 0.08 -0.12 -0.00 0.10 0.19 -0.01 -0.03 -0.05 0.16 0.04 -0.04 -0.07 -0.07 -0.02 -0.01 -0.04 0.16 0.11 -0.10 0.17 0.07 0.02 0.27 -0.22 0.49 -0.12 -0.11 -0.04 0.00 0.03 -0.09 -0.07 -0.07 -0.03 -0.08 -0.03 0.14 0.03 -0.14 0.09 -0.06 0.04 0.18 -0.16 -0.02 0.02 -0.22 0.02 0.01 -0.07 0.05 -0.03 0.46 0.44 0.17 0.01 0.01 -0.04 -0.01 0.05 0.04 -0.03 -0.00 0.07 -0.02 -0.03 -0.03 -0.09 0.20 -0.08 0.07 0.00 0.11 0.01 0.03 0.06 0.02 -0.03 0.03 0.20 0.01 -0.00 0.16 0.10 0.07 0.33 -0.01 0.08 -0.14 -0.09 -0.03 -0.04 -0.02 -0.10 -0.04 -0.04 0.00 0.08 0.00 -0.09 -0.18 0.28 -0.09 0.04 -0.05 -0.13 0.00 -0.01 0.01 0.03 -0.01 -0.03 0.00 -0.01 -0.00 -0.19 -0.25 0.12 0.13 -0.04 -0.05 0.06 0.03 -0.03 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 -0.49 0.50 -0.09 -0.04 -0.02 -0.02 0.01 0.04 -0.02 0.07 -0.09 -0.12 -0.03 -0.00 -0.02 -0.03 -0.04 0.08 -0.01 -0.02 0.02 -0.07 0.02 0.08 0.30 0.37 -0.16 0.09 -0.00 0.20 0.01 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.00 0.01 0.02 0.01 -0.02 0.05 -0.02 0.04 -0.02 -0.02 -0.02 -0.05 -0.11 0.03 0.07 0.09 -0.06 0.03 0.14 -0.03 -0.09 -0.03 -0.05 -0.14 -0.15 -0.05 0.18 0.05 -0.07 -0.05 -0.01 -0.04 0.03 -0.04 0.04 0.06 0.00 0.05 -0.03 -0.02 0.02 -0.08 0.08 -0.01 0.06 0.02 -0.01 0.01 0.06 0.02 -0.33 -0.33 0.15 -0.04 0.09 -0.03 0.05 -0.08 0.04 -0.49 0.55 -0.10 -0.03 -0.05 0.01 0.05 -0.00 -0.02 -0.03 0.02 0.03 0.08 0.03 0.03 0.24 0.27 -0.01 -0.03 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.03 0.00 -0.03 -0.08 0.04 0.13 -0.14 0.02 0.01 0.03 -0.00 -0.03 -0.03 -0.01 -0.03 0.02 0.02 -0.03 0.02 -0.02 0.05 -0.15 0.00 -0.20 0.01 -0.06 0.01 -0.03 0.01 0.43 0.50 -0.08 0.00 -0.05 0.02 -0.00 -0.04 0.02 -0.36 0.38 -0.07 -0.03 -0.05 0.01 -0.03 0.04 0.01 0.04 0.02 -0.05 -0.05 0.02 -0.02 -0.42 -0.40 -0.08 -0.04 -0.11 0.07 -0.07 -0.11 -0.01 0.09 0.09 0.04 0.02 -0.07 0.04 -0.24 -0.05 0.09 0.08 0.01 0.06 0.01 0.05 -0.06 -0.02 -0.01 -0.09 0.04 -0.01 0.01 0.01 0.06 -0.02 0.08 0.05 -0.07 0.00 -0.01 -0.03 -0.10 -0.18 -0.06 0.03 -0.05 0.01 -0.01 -0.03 -0.01 -0.42 0.46 -0.18 -0.01 0.00 -0.01 0.08 -0.01 0.00 -0.01 0.03 0.05 0.11 0.02 0.02 0.44 0.51 0.05 0.04 -0.09 0.02 -0.01 -0.05 0.00 0.02 0.02 0.01 0.00 -0.00 0.04 -0.34 0.20 0.02 0.00 0.03 -0.00 -0.08 0.00 -0.05 -0.05 -0.00 -0.07 -0.04 -0.01 -0.04 -0.07 0.05 -0.04 0.06 -0.15 0.23 0.01 0.06 0.00 -0.29 -0.36 0.02 0.02 0.01 0.04 -0.02 -0.00 0.02 -0.07 0.05 0.01 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.07 0.06 -0.05 0.06 0.06 0.08 0.03 -0.09 0.22 -0.00 -0.03 0.03 0.00 0.03 0.33 -0.00 -0.00 -0.02 0.01 0.01 -0.03 0.12 0.33 -0.15 0.09 0.16 -0.04 -0.00 0.01 -0.02 0.07 -0.16 -0.15 0.03 0.00 0.01 0.16 -0.22 -0.15 -0.34 -0.04 -0.06 0.00 -0.00 -0.02 -0.15 0.12 0.40 -0.29 0.09 -0.25 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.08 0.04 0.07 0.05 0.04 0.03 0.11 -0.19 0.54 -0.04 0.03 0.01 -0.03 0.02 0.02 0.00 -0.00 0.00 0.03 0.03 -0.05 0.16 -0.10 0.00 0.04 -0.02 0.02 -0.02 0.01 -0.03 0.38 -0.18 -0.32 -0.01 -0.01 -0.00 -0.04 0.05 -0.00 0.05 -0.01 0.03 0.00 0.01 0.01 0.06 -0.13 -0.26 0.12 -0.16 0.18 0.00 0.01 -0.02 -0.07 -0.01 0.28 -0.14 -0.16 -0.12 0.01 0.02 0.01 -0.05 -0.01 0.18 0.01 0.02 -0.01 -0.11 0.02 -0.25 0.01 -0.01 -0.00 0.04 -0.04 -0.02 -0.00 -0.01 0.01 0.08 0.11 -0.10 -0.09 0.03 0.01 0.05 -0.06 0.05 0.01 -0.00 0.00 -0.14 0.10 0.13 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.05 0.11 -0.04 0.08 -0.07 0.01 0.01 -0.04 -0.17 -0.00 0.64 -0.33 -0.37 -0.28 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 0.00 -0.03 0.06 -0.07 0.25 0.02 0.02 0.01 0.02 -0.06 -0.38 0.00 0.00 0.02 -0.01 -0.01 0.05 -0.27 -0.28 0.20 -0.12 -0.17 0.03 -0.01 -0.00 -0.01 0.23 -0.01 -0.13 -0.01 0.01 -0.01 -0.04 0.03 0.16 0.15 0.01 0.05 0.00 -0.03 -0.02 -0.06 0.21 0.39 -0.09 0.34 -0.29 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.03 -0.01 0.01 0.01 0.00 0.01 0.08 -0.04 0.01 -0.04 -0.06 -0.09 0.03 0.03 0.03 -0.03 -0.03 0.02 0.07 -0.04 0.35 0.01 0.01 -0.03 0.02 0.05 -0.02 0.25 0.27 -0.17 -0.02 -0.03 -0.02 -0.00 0.01 -0.01 -0.06 -0.08 -0.03 -0.05 -0.01 -0.00 -0.26 0.31 0.30 0.56 0.12 -0.00 0.02 -0.03 -0.02 0.09 0.17 0.10 0.03 0.15 -0.12 -0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.03 0.02 0.12 0.08 -0.18 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.06 -0.05 0.01 0.02 -0.01 -0.00 -0.11 0.10 0.61 0.01 0.01 -0.01 -0.46 0.30 -0.34 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.04 0.08 -0.01 0.02 -0.06 -0.00 0.00 -0.00 -0.01 -0.04 -0.03 0.03 0.01 0.02 0.00 0.00 -0.02 -0.03 0.01 0.07 0.16 -0.28 0.03 0.00 -0.02 0.00 -0.32 0.32 -0.37 0.28 0.30 0.42 -0.05 -0.05 -0.04 -0.00 0.02 0.00 0.16 -0.12 -0.01 -0.00 0.00 -0.00 0.05 0.11 -0.02 0.05 -0.04 0.01 -0.09 -0.17 0.03 0.02 -0.00 0.01 -0.27 -0.24 0.00 -0.01 -0.00 -0.02 0.00 -0.07 0.18 0.05 -0.06 0.08 -0.00 0.00 -0.00 -0.02 -0.05 -0.04 0.10 0.09 0.01 -0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.03 -0.01 0.01 0.01 -0.02 0.17 -0.12 0.08 -0.42 -0.24 0.54 0.03 0.02 0.03 -0.01 0.00 -0.00 0.17 -0.15 0.01 0.00 -0.01 0.01 0.09 0.32 0.17 -0.01 0.01 -0.00 -0.22 0.05 -0.12 -0.01 0.00 -0.00 0.03 0.01 -0.02 0.02 0.00 -0.01 0.01 0.03 -0.08 -0.03 -0.02 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.05 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.04 -0.01 -0.24 0.28 -0.11 0.00 -0.00 -0.02 -0.19 0.11 -0.00 -0.04 0.07 0.50 -0.04 -0.02 -0.05 0.02 -0.01 -0.00 -0.34 0.28 -0.04 0.01 -0.00 0.00 -0.19 -0.39 0.14 -0.04 -0.03 0.02 0.11 0.31 -0.08 0.00 -0.01 0.00 0.11 0.14 0.05 -0.01 -0.02 -0.01 -0.11 0.18 -0.06 0.20 0.02 0.00 0.01 -0.01 -0.00 0.03 0.07 0.06 -0.12 -0.10 -0.02 0.01 0.01 -0.01 0.06 -0.06 0.07 -0.04 -0.00 -0.04 -0.00 -0.01 -0.03 -0.27 -0.05 0.46 0.02 0.04 0.14 -0.06 -0.03 -0.07 -0.01 -0.02 0.00 -0.04 0.03 0.12 0.01 0.01 -0.01 -0.02 -0.05 0.01 0.07 0.14 -0.08 -0.14 -0.30 0.05 0.00 -0.01 -0.00 0.27 0.32 0.06 0.00 0.02 -0.02 0.10 -0.29 0.45 -0.06 -0.02 0.01 -0.00 0.01 -0.01 -0.05 -0.09 -0.04 0.04 0.02 0.02 0.00 0.00 0.01 0.04 -0.00 -0.11 0.06 0.02 0.04 -0.00 0.00 0.00 0.06 -0.03 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.12 -0.07 0.03 -0.08 0.00 0.30 0.47 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.06 -0.19 0.28 -0.10 0.01 -0.08 -0.02 -0.00 0.01 -0.03 -0.09 -0.08 0.46 0.53 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.06 0.06 -0.03 0.00 -0.02 -0.02 -0.37 0.06 0.33 0.22 0.17 -0.02 -0.06 -0.05 -0.05 -0.01 -0.00 -0.01 0.14 -0.12 -0.01 -0.02 -0.02 0.01 0.19 0.39 -0.11 -0.05 -0.02 0.01 0.16 0.26 -0.03 0.01 -0.00 -0.00 0.17 0.20 0.04 -0.01 -0.02 0.01 -0.09 0.24 -0.36 0.06 -0.00 0.01 -0.00 -0.01 0.01 0.04 0.05 0.01 0.06 0.10 -0.02 -0.00 -0.01 0.01 -0.01 0.05 -0.17 0.07 0.04 0.06 -0.01 -0.01 0.02 0.13 0.08 -0.39 0.10 0.06 -0.12 -0.00 0.02 -0.03 0.00 -0.01 -0.00 -0.18 0.15 -0.02 0.00 -0.03 0.01 0.20 0.40 -0.05 -0.07 0.00 0.01 0.05 0.21 -0.07 -0.01 -0.02 0.01 0.27 0.29 0.06 -0.01 0.00 -0.01 0.02 -0.15 0.35 0.08 0.04 -0.04 0.01 0.01 -0.01 -0.03 -0.01 0.03 -0.19 -0.23 0.01 0.00 -0.02 0.00 -0.06 0.04 0.01 -0.16 0.18 -0.07 0.01 -0.00 -0.01 -0.15 -0.09 0.43 -0.01 -0.03 -0.06 0.01 -0.02 0.05 0.02 0.02 0.00 -0.05 0.05 -0.11 -0.00 -0.01 0.01 0.05 0.09 -0.04 -0.07 -0.13 0.08 0.12 0.25 -0.04 0.02 0.02 -0.01 -0.39 -0.42 -0.08 -0.01 0.00 -0.01 0.01 -0.12 0.30 0.08 0.04 -0.04 0.01 0.01 -0.01 -0.02 0.00 0.03 -0.23 -0.29 0.02 0.00 -0.00 0.00 0.02 0.01 -0.08 -0.09 0.15 -0.02 0.00 -0.02 0.02 -0.12 0.03 0.07 0.23 0.10 -0.31 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.08 0.06 0.02 0.02 0.01 0.00 -0.11 -0.19 0.15 0.04 0.03 -0.02 -0.20 -0.11 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.06 -0.15 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.08 0.10 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.03 -0.50 0.58 -0.21 -0.00 -0.00 0.00 0.01 0.02 -0.06 0.03 0.02 -0.02 -0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.59 -0.49 0.00 -0.01 0.02 0.01 -0.17 -0.35 -0.00 -0.09 0.02 0.02 0.14 0.20 -0.00 -0.00 -0.01 0.00 0.16 0.16 0.03 -0.01 -0.00 -0.00 -0.00 -0.04 0.11 0.06 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.02 -0.20 -0.25 0.02 0.00 0.00 -0.00 0.02 -0.03 0.04 -0.08 0.08 -0.04 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.06 -0.10 0.27 0.01 0.01 -0.05 0.05 0.10 0.63 0.00 0.00 -0.01 -0.01 0.00 0.05 -0.29 -0.34 0.20 0.01 -0.05 0.03 0.01 -0.01 -0.03 -0.20 0.20 0.20 0.01 -0.00 -0.00 -0.04 0.07 0.04 -0.07 -0.02 0.00 -0.01 0.00 -0.02 -0.06 0.08 0.20 0.18 -0.10 0.16 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.02 0.02 0.01 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.03 -0.03 -0.02 -0.07 0.10 -0.28 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.00 -0.00 0.01 0.01 -0.02 -0.09 0.04 0.03 -0.02 -0.06 0.03 -0.04 -0.01 0.01 0.03 0.22 -0.20 -0.21 0.03 -0.01 -0.01 -0.19 0.33 0.21 -0.33 -0.08 0.00 -0.01 0.00 -0.04 -0.11 0.16 0.38 0.32 -0.22 0.32 0.00 0.00 0.01 0.02 -0.00 -0.05 -0.04 -0.05 -0.03 -0.00 -0.00 -0.00 0.02 -0.02 0.02 0.02 0.02 0.02 -0.07 0.11 -0.31 0.00 0.01 -0.01 0.01 0.03 0.18 -0.01 0.00 -0.02 -0.03 0.04 0.16 -0.08 -0.11 0.06 0.12 -0.05 0.08 -0.01 0.01 0.03 0.24 -0.22 -0.24 -0.04 0.02 0.02 0.23 -0.40 -0.27 0.41 0.10 -0.01 -0.01 0.00 -0.02 -0.06 0.05 0.16 0.18 -0.06 0.14 -0.00 -0.01 -0.01 -0.04 0.00 0.13 0.10 0.12 0.07 -0.01 -0.00 -0.01 0.02 -0.03 0.05 0.04 0.03 0.02 0.02 -0.03 0.08 -0.00 -0.00 0.01 -0.01 -0.02 -0.15 -0.00 -0.00 -0.01 -0.01 0.03 0.07 0.07 0.08 -0.05 0.08 -0.01 0.04 0.00 -0.00 -0.01 -0.07 0.05 0.06 0.01 -0.01 -0.01 -0.07 0.12 0.08 -0.12 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.02 -0.03 0.03 -0.02 -0.03 -0.05 -0.19 0.02 0.55 0.45 0.48 0.32 0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.03 -0.03 -0.02 -0.07 0.10 -0.30 0.01 0.01 -0.03 0.03 0.06 0.36 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.18 -0.21 0.13 0.01 -0.03 0.01 -0.01 0.01 0.03 0.24 -0.21 -0.24 0.02 -0.01 -0.01 -0.12 0.21 0.14 -0.21 -0.05 0.00 0.01 -0.00 0.04 0.11 -0.12 -0.33 -0.31 0.17 -0.30 -0.00 -0.00 -0.01 -0.03 0.00 0.08 0.06 0.07 0.04 0.03 0.00 0.02 -0.33 0.24 -0.11 -0.27 -0.26 -0.16 0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.00 -0.02 -0.08 -0.02 -0.00 -0.05 -0.09 0.15 0.54 0.03 0.04 -0.02 0.46 -0.15 0.26 0.00 -0.00 -0.00 -0.02 0.04 0.04 0.01 -0.00 -0.00 -0.03 0.05 0.06 -0.07 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.00 -0.06 -0.07 -0.03 -0.05 -0.05 -0.00 -0.02 0.45 -0.32 0.13 0.37 0.36 0.20 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 -0.00 -0.03 -0.06 0.11 0.37 0.02 0.02 -0.01 0.31 -0.10 0.17 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 -0.07 0.11 0.07 -0.10 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.03 -0.00 -0.10 -0.10 -0.07 -0.07 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.04 -0.04 0.01 0.61 0.72 -0.14 -0.00 0.00 -0.01 0.13 -0.06 0.03 -0.03 -0.04 -0.07 -0.05 0.04 0.09 0.00 -0.00 0.01 -0.05 0.07 -0.11 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.06 -0.06 -0.10 0.00 0.00 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.09 0.01 0.00 0.01 -0.10 -0.18 -0.07 -0.08 0.11 -0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.09 -0.10 0.02 -0.01 0.00 -0.00 0.12 -0.05 0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.03 0.01 -0.05 0.06 0.05 -0.00 -0.47 -0.14 0.80 -0.00 0.01 0.00 -0.02 -0.04 -0.01 0.06 -0.08 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.07 0.08 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.03 -0.03 -0.07 0.00 -0.00 0.01 -0.04 0.06 -0.09 -0.05 -0.02 -0.01 0.81 0.43 0.11 0.00 -0.08 -0.04 0.01 -0.01 -0.01 0.04 -0.02 0.02 -0.14 0.13 0.21 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.02 -0.02 -0.01 0.22 0.40 0.15 0.03 -0.06 0.00 -0.06 0.06 0.01 -0.00 -0.00 0.00 0.05 0.05 -0.01 -0.00 0.00 -0.00 0.07 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.02 -0.04 0.29 -0.36 0.58 -0.01 -0.00 -0.00 0.17 0.09 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.02 0.02 -0.00 0.16 -0.16 -0.25 0.00 0.00 -0.01 0.01 0.01 0.00 -0.08 -0.02 0.14 -0.02 -0.03 -0.01 0.27 0.49 0.19 0.03 -0.06 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.17 -0.07 0.04 -0.00 0.00 0.01 -0.04 0.04 0.08 0.00 -0.00 0.00 -0.02 0.02 -0.04 0.01 0.01 0.00 -0.19 -0.10 -0.03 -0.00 0.02 0.01 0.02 -0.02 -0.04 0.06 -0.04 0.01 -0.35 0.34 0.54 0.00 0.00 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.09 0.02 0.02 0.01 -0.26 -0.47 -0.18 -0.09 0.12 -0.02 -0.04 0.04 0.00 -0.00 -0.01 0.00 0.08 0.09 -0.01 -0.00 0.00 -0.00 0.09 -0.04 0.02 -0.00 -0.00 0.02 -0.03 0.02 0.05 -0.01 0.02 -0.03 0.24 -0.30 0.48 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.04 -0.03 0.01 -0.22 0.21 0.34 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.07 0.02 -0.12 -0.00 0.01 0.00 -0.04 -0.06 -0.02 0.05 -0.06 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.12 -0.14 0.02 -0.05 0.02 -0.02 0.82 -0.35 0.20 0.01 0.01 0.01 -0.10 0.09 0.17 0.00 -0.00 0.00 -0.03 0.04 -0.07 -0.00 -0.00 -0.00 0.04 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.08 -0.07 -0.12 -0.00 -0.00 0.01 0.01 0.00 0.01 0.07 0.03 -0.13 0.03 -0.04 0.00 0.08 0.10 0.05 -0.47 0.57 -0.11 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 -0.03 0.02 0.03 0.17 -0.07 0.06 -0.00 -0.00 -0.01 0.23 -0.22 -0.51 0.00 -0.00 0.00 -0.02 0.02 -0.04 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.06 0.02 -0.10 0.02 -0.03 0.00 0.06 0.07 0.04 -0.38 0.47 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.01 0.03 -0.02 -0.04 -0.12 0.05 -0.05 0.00 0.00 0.01 -0.29 0.27 0.63 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.01 -0.01 -0.00 0.14 0.08 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.08 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.12 0.07 -0.05 0.03 -0.02 0.72 -0.50 0.38 0.02 -0.03 -0.07 -0.00 -0.00 -0.00 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.01 -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 -0.04 0.03 -0.02 -0.00 0.00 0.00 -0.05 -0.04 -0.01 0.72 0.66 0.19 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 0.65 -0.61 -0.33 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 0.09 0.24 0.00 -0.00 -0.00 -0.04 0.04 0.02 0.01 -0.02 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.05 -0.03 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.18 0.17 0.09 -0.02 -0.02 -0.05 0.03 0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.24 0.34 0.83 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.04 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.09 0.05 -0.01 0.01 -0.00 0.15 -0.10 0.08 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.03 0.08 0.02 -0.00 -0.17 0.83 0.50 0.01 -0.01 0.00 -0.12 0.08 -0.06 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 1 1 8 1 8 1 1 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 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 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1354.46880 1858.54146 2046.56574 0.99986 -0.012 0.01146 0.01091 0.99585 0.09033 -0.0125 -0.0902 0.99585 asymmetric 1 0.06395 0.04660 0.04232 1.33243 0.97105 0.88184 448144.7 58.86 65.99 73.98 94.26 110.01 136.85 224.85 266.73 272.98 283.97 296.00 309.22 325.18 329.66 336.73 345.84 353.72 359.81 368.52 380.52 558.75 602.09 606.38 641.84 686.29 735.56 830.83 900.32 934.06 998.27 1036.05 1040.18 1071.41 1124.08 1207.91 1247.47 2297.76 2309.98 2323.06 2332.55 2338.31 2381.27 2387.98 4735.17 4813.65 4864.91 4947.43 4996.77 5026.79 5034.19 5093.46 5129.54 5511.23 5511.41 5512.49 5516.98 5518.77 0.170689 0.188530 0.189474 0.126394 -535.190771 -535.172930 -535.171986 -535.235066 118.305 59.628 132.763 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.022 116.527 53.666 62.332 1 0.594 1.981 5.214 2 0.595 1.979 4.988 3 0.596 1.977 4.762 4 0.597 1.971 4.284 5 0.599 1.965 3.980 6 0.603 1.953 3.552 7 0.620 1.896 2.594 8 0.631 1.860 2.273 9 0.633 1.854 2.230 10 0.637 1.844 2.157 11 0.640 1.832 2.081 12 0.645 1.818 2.002 13 0.650 1.801 1.910 14 0.652 1.797 1.886 15 0.654 1.789 1.848 16 0.657 1.779 1.800 17 0.660 1.770 1.760 18 0.663 1.763 1.730 19 0.666 1.752 1.688 20 0.671 1.738 1.632 21 0.757 1.495 1.006 22 0.781 1.430 0.897 23 0.784 1.424 0.887 24 0.805 1.370 0.808 25 0.834 1.301 0.718 26 0.866 1.225 0.631 27 0.934 1.080 0.490 0.728999e-58 -58.137273 -133.866019 0.236751e+21 20.374292 46.913541 0.161252e-71 -71.792494 -165.308327 1 0.505679e+01 0.703875 1.620732 2 0.450893e+01 0.654074 1.506061 3 0.401992e+01 0.604218 1.391263 4 0.315001e+01 0.498312 1.147406 5 0.269491e+01 0.430544 0.991364 6 0.215971e+01 0.334395 0.769972 7 0.129510e+01 0.112302 0.258586 8 0.108136e+01 0.033970 0.078218 9 0.105499e+01 0.023247 0.053529 10 0.101127e+01 0.004867 0.011207 11 0.967048e+00 -0.014552 -0.033507 12 0.922314e+00 -0.035121 -0.080869 13 0.872975e+00 -0.058998 -0.135848 14 0.859936e+00 -0.065534 -0.150897 15 0.840059e+00 -0.075690 -0.174283 16 0.815601e+00 -0.088522 -0.203830 17 0.795414e+00 -0.099407 -0.228893 18 0.780411e+00 -0.107677 -0.247934 19 0.759756e+00 -0.119326 -0.274758 20 0.732771e+00 -0.135032 -0.310922 21 0.462833e+00 -0.334576 -0.770389 22 0.420087e+00 -0.376661 -0.867293 23 0.416159e+00 -0.380740 -0.876687 24 0.385630e+00 -0.413829 -0.952876 25 0.351525e+00 -0.454044 -1.045476 26 0.318258e+00 -0.497220 -1.144891 27 0.264557e+00 -0.577481 -1.329699 0.523686e+07 6.719071 15.471233 1 0.558145e+01 0.746747 1.719448 2 0.503657e+01 0.702135 1.616726 3 0.455090e+01 0.658097 1.515325 4 0.368945e+01 0.566961 1.305477 5 0.324090e+01 0.510666 1.175851 6 0.271683e+01 0.434062 0.999465 7 0.188826e+01 0.276063 0.635658 8 0.169136e+01 0.228236 0.525532 9 0.166748e+01 0.222059 0.511311 10 0.162813e+01 0.211688 0.487429 11 0.158866e+01 0.201031 0.462891 12 0.154913e+01 0.190086 0.437690 13 0.150602e+01 0.177832 0.409473 14 0.149473e+01 0.174563 0.401946 15 0.147760e+01 0.169557 0.390419 16 0.145666e+01 0.163359 0.376149 17 0.143951e+01 0.158215 0.364304 18 0.142684e+01 0.154377 0.355466 19 0.140952e+01 0.149072 0.343250 20 0.138710e+01 0.142109 0.327218 21 0.118133e+01 0.072372 0.166643 22 0.115305e+01 0.061848 0.142410 23 0.115053e+01 0.060898 0.140222 24 0.113144e+01 0.053630 0.123487 25 0.111120e+01 0.045794 0.105443 26 0.109270e+01 0.038499 0.088648 27 0.106568e+01 0.027626 0.063610 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.812511e+06 5.909829 13.607884 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8398 -2.4326 2.9822 4.7829 -40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614 4.0021 5.1839 -9.1860 -4.4655 6.6435 14.6614 14.4434 -5.9416 23.8559 -2.9348 -37.6464 15.5261 23.8357 4.7836 -7.1804 10.0061 -656.5242 -433.4706 -425.8292 16.2062 59.8992 -68.0023 88.3342 12.7988 72.1613 -194.4196 -231.3123 -149.6457 9.2682 6.2391 3.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.36146 9.139E-10 1.754E-5 0.1706893 0.1885302 -535.1729297 -535.1719855 -535.2350657 -14.8241581,5.4889212,9.3352369,2.3340978,3.5421117,1.7038957 C01 [X(H14O7)] -1.1729947 -1.3803141 0.509594 -1.1514554 0.0562953 -0.0451362 0.083973 -1.0112701 -0.1336322 -0.0402439 -0.1348602 -1.0807162 0.4899026 -0.0257877 0.1805832 -0.0057787 0.3540933 0.0228744 0.1721793 -0.026266 0.8956887 0.5112642 0.1980974 0.0225987 0.1742203 0.7373293 0.0858456 0.0357971 0.1359684 0.3945643 0.38956 0.0413477 0.0664866 0.0053045 0.3480914 -0.0392115 0.0408271 -0.076114 0.3557366 -1.0214595 0.0063527 -0.1930949 -0.001897 -1.0830684 0.0109458 -0.133305 0.0006683 -1.0079397 0.6345633 -0.1203889 0.3831127 -0.123744 0.4695802 -0.1490029 0.3997143 -0.1525273 0.773267 -1.0299929 0.0952415 -0.1437549 0.0813654 -1.1391005 0.0148572 -0.143001 -0.0048884 -1.0321736 0.4368164 0.1060671 -0.0042554 0.1371614 0.8747948 -0.1280054 -0.0077346 -0.0817561 0.3981129 0.3151778 0.0106087 0.0794301 0.0219559 0.4179957 -0.0112534 0.0154902 0.0046656 0.3628816 0.5580631 -0.1420473 -0.128162 -0.1760309 0.5157426 0.1937206 -0.1324782 0.15717 0.5397613 -0.9844857 -0.1754324 -0.1321096 -0.153332 -0.8449562 0.1410717 -0.1251015 0.172111 -1.0040678 0.7555935 0.2756951 -0.0713133 0.2797203 0.583386 -0.1216345 -0.0694025 -0.1071536 0.3996827 -1.010235 -0.0019499 -0.0380732 0.0076782 -0.9646436 0.1429888 -0.0192954 0.0896971 -1.0386388 0.5126858 -0.1133135 0.1944197 -0.1038479 0.4884868 -0.2873577 0.1998435 -0.3063021 0.7930878 0.4183735 0.036016 0.0108527 0.0119177 0.3025078 -0.0770861 -0.0110547 -0.019704 0.3729667 -0.8294774 0.2226608 -0.1301209 0.1998448 -0.9738794 -0.0398632 -0.1466066 -0.0640914 -1.0253521 0.3714269 -0.0696705 0.0507761 -0.0382424 0.3616006 0.0040664 0.0648691 0.0514618 0.3677356 0.4678773 -0.1816228 -0.0713135 -0.1864912 0.7080162 0.2699101 -0.0718858 0.2588108 0.5510392 -1.0879258 0.0551893 0.0555252 0.0514901 -1.1838581 -0.0224706 0.1024301 -0.0299614 -0.6412799 0.3924462 0.0085635 0.0253946 0.0263307 0.4158952 0.0172936 -0.0302952 0.044718 0.2725147 0.8612812 -0.2819221 -0.1118459 -0.2915983 0.6232563 0.1059433 -0.1007464 0.0883535 0.3531288 74.3335929|-1.1295478|77.7837671|1.647774|-0.0493473|76.1020996 -0.000023978 0.000024688 0.000013483 0.000001649 -0.000003000 -0.000012408 0.000006365 -0.000032429 -0.000004148 -0.000006665 0.000008110 -0.000023377 -0.000001746 -0.000015422 0.000027653 -0.000007470 0.000005865 -0.000022608 0.000038242 0.000029571 -0.000016051 -0.000009402 -0.000028002 -0.000006917 -0.000000071 0.000026364 -0.000002844 0.000002579 -0.000039351 0.000021156 -0.000000073 -0.000001530 0.000026719 -0.000010126 0.000008006 -0.000008016 -0.000028309 0.000001699 0.000003446 0.000017821 -0.000009821 0.000012086 0.000022872 0.000001528 0.000003856 -0.000027187 0.000017231 0.000007385 0.000012250 0.000011509 0.000012983 0.000006079 0.000000833 0.000018818 -0.000008767 0.000035556 -0.000013524 0.000005718 -0.000010339 -0.000017071 0.000010219 -0.000031066 -0.000020619 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF33 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 391.1570183573 21 21 21 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) -0.0182952161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981373 0.000000 0.978092 1.547950 0.000000 3.237509 2.317815 3.772322 0.000000 4.007477 3.417463 3.740276 3.219209 0.000000 3.741666 3.362820 3.401447 3.596900 0.989078 0.000000 3.628161 3.707658 3.163578 4.652341 2.729883 1.753718 0.000000 3.188785 3.338729 2.954523 4.301840 3.116039 2.205594 0.980392 0.000000 4.905918 4.283936 4.682098 3.685929 0.964850 1.568769 3.244099 3.658113 0.000000 3.197512 3.401560 2.526168 4.755589 2.928829 2.093396 0.977903 1.541234 3.630606 0.000000 2.798581 1.820863 3.158024 0.965123 2.764347 3.197706 4.304300 4.099684 3.404250 4.243529 0.000000 3.076569 2.199512 3.196506 1.544399 1.790051 2.305144 3.631477 3.583201 2.435138 3.661619 0.981911 0.000000 2.822728 3.160919 1.850869 5.028804 3.681336 3.245969 2.815811 3.159163 4.566343 1.859703 4.271953 3.944631 0.000000 3.227059 3.289561 2.327934 4.863369 3.248306 3.044983 3.126514 3.613646 4.114248 2.279216 4.014951 3.611809 0.984965 0.000000 3.490290 3.955973 2.524836 5.936521 4.587351 4.144833 3.548337 3.913430 5.445942 2.570998 5.159773 4.879351 0.964772 1.562691 0.000000 4.253087 3.900005 3.588324 4.698945 2.763158 3.088820 3.997290 4.584090 3.443976 3.455074 3.800576 3.274150 2.749402 1.782122 3.278863 0.000000 5.132067 4.827942 4.400372 5.562554 3.246643 3.533531 4.370069 5.095273 3.748940 3.857731 4.694827 4.085715 3.252978 2.304546 3.619382 0.965080 0.000000 4.097049 3.626024 3.544379 4.091834 1.799169 2.237720 3.440820 4.014649 2.466210 3.112752 3.283822 2.576142 2.948505 2.128746 3.673873 0.981734 1.546908 0.000000 2.753241 3.030151 3.063890 3.970723 4.241629 3.568009 2.805976 1.838778 4.815033 3.092208 4.049632 3.932176 4.130936 4.704424 4.843031 5.741461 6.437756 5.214218 0.000000 3.216666 3.708429 3.484142 4.864402 5.111295 4.368983 3.308111 2.370829 5.694315 3.514978 4.926992 4.852461 4.474581 5.188315 5.042459 6.417146 7.083493 5.968744 0.964922 0.000000 1.776755 2.158915 2.189470 3.533380 4.053451 3.494930 2.930401 2.106668 4.773432 2.929023 3.466748 3.487876 3.538386 4.101975 4.254610 5.180428 5.951294 4.761380 0.986413 1.551027 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2445,.2389,-1.6862;-.7762,1.0346,-1.3537;-.6179,-.4953,-1.5283;-.5674,3.0371,-.2053;1.1219,.8793,1.4839;.4939,.1284,1.6253;-.5515,-1.2768,1.5365;-1.4236,-.9067,1.2843;1.356,1.2154,2.3575;-.1899,-1.6174,.6942;.0899,2.4265,-.5612;.4502,1.9568,.2222;.5836,-1.7953,-.9877;1.4481,-1.3394,-.8661;.767,-2.6058,-1.4778;2.7838,-.2502,-.4128;3.503,-.7489,-.006;2.3199,.1881,.3332;-2.8831,-.1107,.4986;-3.574,-.7537,.2976;-2.3895,.013,-.3464; 1.3324347 0.9710524 0.8818389 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= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361459956373 -535.361459956 1 5.335132906620e+02 -2.048385439559e+03 5.883634017093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT44.200S Mon Apr 24 17:03:14 2023 -19.13086 -19.12884 -19.12551 -19.12295 -19.12083 -19.11526 -19.11205 -1.02847 -1.01796 -1.01502 -1.01035 -1.00641 -0.99645 -0.99150 -0.54907 -0.53836 -0.53225 -0.53009 -0.52673 -0.52236 -0.51927 -0.43387 -0.42502 -0.40640 -0.40059 -0.39325 -0.39148 -0.37312 -0.33066 -0.32903 -0.32359 -0.32219 -0.31961 -0.31921 -0.31252 0.00809 0.04578 0.04926 0.06238 0.07867 0.09685 0.10829 0.11203 0.11463 0.13449 0.14481 0.15002 0.15316 0.15975 0.16335 0.17301 0.18018 0.18859 0.19348 0.20256 0.20949 0.22426 0.23155 0.23564 0.23817 0.24938 0.26073 0.26252 0.27160 0.27553 0.27862 0.28388 0.28923 0.30726 0.32295 0.34179 0.37038 0.37799 0.40677 0.43599 0.45984 0.49232 0.51603 0.51890 0.52519 0.53162 0.54593 0.55277 0.57609 0.58093 0.59130 0.60349 0.62265 0.64191 0.65189 0.68927 0.90055 0.92634 0.95661 0.96692 0.98504 1.00381 1.01279 1.02973 1.03386 1.04723 1.05438 1.05626 1.06399 1.07248 1.07291 1.08574 1.08805 1.09181 1.10472 1.11179 1.12291 1.22671 1.25366 1.26271 1.26825 1.27067 1.28171 1.29831 1.32191 1.32778 1.34461 1.36203 1.37565 1.39800 1.40235 1.42030 1.43144 1.45824 1.47301 1.49138 1.53393 1.57062 1.58577 1.60118 1.60598 1.61830 1.62192 1.65967 1.68359 1.70093 1.72050 1.74702 1.77275 1.78366 1.82883 1.84118 2.02196 2.03417 2.03451 2.04896 2.05965 2.18464 2.25293 2.27880 2.30521 2.30718 2.35173 2.37152 2.41753 2.44350 2.52673 2.55767 2.57894 2.59120 2.60243 2.67974 2.69514 2.71814 2.72412 2.72970 2.75112 2.77134 2.82913 2.85421 3.06232 3.07269 3.08868 3.09119 3.09560 3.11150 3.11943 3.14094 3.14159 3.15258 3.16473 3.17725 3.18064 3.19884 3.28992 3.30999 3.31881 3.32508 3.33680 3.36266 3.36471 3.68680 3.69989 3.70978 3.71097 3.73213 3.74619 3.75841 3.88098 3.91386 3.91562 3.92586 3.93409 3.93625 3.95527 4.99375 5.00467 5.00777 5.01796 5.02579 5.03525 5.06672 5.34668 5.38272 5.38941 5.42464 5.45383 5.46953 5.48854 5.63351 5.65114 5.67048 5.67427 5.68643 5.70457 5.75461 49.86976 49.87716 49.89348 49.91602 49.92881 49.93283 49.97144 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 O H H H O H O H H H O H O H H O H H O H H -0.777540 0.404087 0.383210 0.313157 -0.742276 0.389090 -0.725894 0.389814 0.349033 0.354945 -0.721731 0.401513 -0.755772 0.406110 0.355081 -0.731297 0.323577 0.406049 -0.755582 0.324536 0.409891 -0.00000 2.8398 -2.4326 2.9822 4.7829 -40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614 4.0021 5.1839 -9.1860 -4.4655 6.6435 14.6614 14.4434 -5.9416 23.8559 -2.9348 -37.6464 15.5261 23.8357 4.7836 -7.1804 10.0061 -656.5241 -433.4705 -425.8291 16.2062 59.8992 -68.0023 88.3342 12.7988 72.1613 -194.4196 -231.3123 -149.6457 9.2682 6.2391 3.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36146 RMSD=1.329e-09 Dipole=-1.172995,-1.3803142,0.5095941 Quadrupole=-14.8241592,5.4889213,9.3352379,2.3340986,3.5421121,1.7038951 PG=C01[X(H14O7)] 0 1.0409019181 1.2081475426 -1.3836510362 0 1.432119401 1.0953596998 -0.4907227952 0 0.6176955915 0.3470886503 -1.5737522363 0 1.9410471596 1.7095588923 1.6855161586 0 -0.227163483 -0.6575212253 1.928624011 0 -0.9731451314 -0.3712302378 1.3456799424 0 -2.0804454774 0.0382589976 0.0488643404 0 -1.8860270374 0.980680321 -0.1387822109 0 -0.5821589618 -0.7245709068 2.8232846472 0 -1.5970262847 -0.4438326748 -0.6512697903 0 1.9762061951 0.8589941598 1.2308002875 0 1.2020338971 0.3584779075 1.5688688093 0 -0.2965413035 -1.2570331285 -1.7029056447 0 0.1313644341 -1.8714282305 -1.0629272584 0 -0.4150803335 -1.752612047 -2.5221341804 0 0.8474821203 -2.66485194 0.3631209726 0 0.4194537709 -3.5140393557 0.5275959854 0 0.4700189703 -2.0521805545 1.0309214271 0 -1.184670732 2.6200975699 -0.587685589 0 -1.6303771164 2.9998965491 -1.3546100689 0 -0.3674297916 2.19838389 -0.9444569823 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF33 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 391.1570183573 21 21 21 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) -0.0182952161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981373 0.000000 0.978092 1.547950 0.000000 3.237509 2.317815 3.772322 0.000000 4.007477 3.417463 3.740276 3.219209 0.000000 3.741666 3.362820 3.401447 3.596900 0.989078 0.000000 3.628161 3.707658 3.163578 4.652341 2.729883 1.753718 0.000000 3.188785 3.338729 2.954523 4.301840 3.116039 2.205594 0.980392 0.000000 4.905918 4.283936 4.682098 3.685929 0.964850 1.568769 3.244099 3.658113 0.000000 3.197512 3.401560 2.526168 4.755589 2.928829 2.093396 0.977903 1.541234 3.630606 0.000000 2.798581 1.820863 3.158024 0.965123 2.764347 3.197706 4.304300 4.099684 3.404250 4.243529 0.000000 3.076569 2.199512 3.196506 1.544399 1.790051 2.305144 3.631477 3.583201 2.435138 3.661619 0.981911 0.000000 2.822728 3.160919 1.850869 5.028804 3.681336 3.245969 2.815811 3.159163 4.566343 1.859703 4.271953 3.944631 0.000000 3.227059 3.289561 2.327934 4.863369 3.248306 3.044983 3.126514 3.613646 4.114248 2.279216 4.014951 3.611809 0.984965 0.000000 3.490290 3.955973 2.524836 5.936521 4.587351 4.144833 3.548337 3.913430 5.445942 2.570998 5.159773 4.879351 0.964772 1.562691 0.000000 4.253087 3.900005 3.588324 4.698945 2.763158 3.088820 3.997290 4.584090 3.443976 3.455074 3.800576 3.274150 2.749402 1.782122 3.278863 0.000000 5.132067 4.827942 4.400372 5.562554 3.246643 3.533531 4.370069 5.095273 3.748940 3.857731 4.694827 4.085715 3.252978 2.304546 3.619382 0.965080 0.000000 4.097049 3.626024 3.544379 4.091834 1.799169 2.237720 3.440820 4.014649 2.466210 3.112752 3.283822 2.576142 2.948505 2.128746 3.673873 0.981734 1.546908 0.000000 2.753241 3.030151 3.063890 3.970723 4.241629 3.568009 2.805976 1.838778 4.815033 3.092208 4.049632 3.932176 4.130936 4.704424 4.843031 5.741461 6.437756 5.214218 0.000000 3.216666 3.708429 3.484142 4.864402 5.111295 4.368983 3.308111 2.370829 5.694315 3.514978 4.926992 4.852461 4.474581 5.188315 5.042459 6.417146 7.083493 5.968744 0.964922 0.000000 1.776755 2.158915 2.189470 3.533380 4.053451 3.494930 2.930401 2.106668 4.773432 2.929023 3.466748 3.487876 3.538386 4.101975 4.254610 5.180428 5.951294 4.761380 0.986413 1.551027 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2445,.2389,-1.6862;-.7762,1.0346,-1.3537;-.6179,-.4953,-1.5283;-.5674,3.0371,-.2053;1.1219,.8793,1.4839;.4939,.1284,1.6253;-.5515,-1.2768,1.5365;-1.4236,-.9067,1.2843;1.356,1.2154,2.3575;-.1899,-1.6174,.6942;.0899,2.4265,-.5612;.4502,1.9568,.2222;.5836,-1.7953,-.9877;1.4481,-1.3394,-.8661;.767,-2.6058,-1.4778;2.7838,-.2502,-.4128;3.503,-.7489,-.006;2.3199,.1881,.3332;-2.8831,-.1107,.4986;-3.574,-.7537,.2976;-2.3895,.013,-.3464; 1.3324347 0.9710524 0.8818389 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= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361459956373 -535.361459956 1 5.335132906620e+02 -2.048385439559e+03 5.883634017093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.8222 158.50 0.0370 0.000 35 36 0.68631 -535.074000126 2 Singlet-A 7.9853 155.26 0.0212 0.000 31 36 -0.10683 33 36 -0.28575 34 36 0.60537 3 Singlet-A 8.0181 154.63 0.0238 0.000 31 36 0.13189 32 36 -0.28240 33 36 0.50527 34 36 0.33337 4 Singlet-A 8.0453 154.11 0.0491 0.000 32 36 0.60543 33 36 0.28361 5 Singlet-A 8.0954 153.15 0.1481 0.000 31 36 0.64962 33 36 -0.16487 33 37 -0.12482 6 Singlet-A 8.1831 151.51 0.0533 0.000 29 36 -0.17485 30 36 0.65598 7 Singlet-A 8.2636 150.04 0.1489 0.000 29 36 0.64892 30 36 0.17098 8 Singlet-A 8.9023 139.27 0.0329 0.000 33 36 -0.15180 33 37 0.32209 33 38 -0.18926 33 40 0.11881 35 37 0.49769 35 38 -0.11230 9 Singlet-A 8.9740 138.16 0.0107 0.000 31 36 -0.10391 32 38 0.11492 33 37 -0.29351 35 37 0.36608 35 38 0.42333 35 39 0.12453 10 Singlet-A 9.0278 137.34 0.0277 0.000 32 36 -0.10965 32 37 0.17638 33 37 0.29033 33 38 -0.23643 35 37 -0.27213 35 38 0.44870 11 Singlet-A 9.1128 136.05 0.0133 0.000 31 36 0.13422 31 37 0.43145 31 38 0.10118 32 37 -0.22924 33 37 0.11889 34 37 -0.35387 35 38 0.12628 12 Singlet-A 9.1300 135.80 0.0062 0.000 31 37 0.29822 31 38 0.21439 32 37 0.16831 32 38 0.25632 32 39 0.13516 34 37 0.36114 34 38 -0.10946 35 38 -0.16689 35 39 0.13319 13 Singlet-A 9.1398 135.65 0.0280 0.000 31 38 -0.12694 32 37 -0.35761 32 38 -0.21066 32 39 -0.10918 33 37 0.15351 34 37 0.44206 34 38 -0.11398 35 38 0.12333 14 Singlet-A 9.2038 134.71 0.0059 0.000 29 37 -0.17661 29 38 -0.16484 30 36 -0.10332 30 37 -0.17242 30 38 -0.13654 31 37 0.15207 31 38 -0.16013 31 40 -0.12258 32 38 0.15855 33 38 -0.13834 34 38 0.44719 35 38 -0.13349 15 Singlet-A 9.2323 134.29 0.0195 0.000 28 36 -0.13045 29 38 0.10235 30 37 0.13547 31 38 0.20626 32 38 -0.20526 33 37 0.11037 33 38 0.31472 34 38 0.44685 16 Singlet-A 9.2974 133.35 0.0231 0.000 28 36 -0.10855 29 36 0.12046 29 37 0.17855 30 37 0.10529 30 38 0.40010 30 39 -0.14459 31 37 -0.12603 32 37 -0.21851 32 38 0.32119 32 39 -0.11124 34 38 0.12118 17 Singlet-A 9.3365 132.79 0.0139 0.000 28 36 0.25391 29 37 0.25236 30 37 0.18609 30 38 0.15619 31 37 0.18795 31 38 -0.23848 32 37 0.18673 32 38 -0.21966 33 38 -0.22286 34 38 0.14830 35 39 0.15680 18 Singlet-A 9.3573 132.50 0.0171 0.000 28 36 0.13553 31 38 -0.37142 32 37 0.13850 32 38 0.18484 33 37 0.27991 33 38 0.40864 19 Singlet-A 9.3866 132.09 0.0048 0.000 31 37 -0.20225 32 37 -0.20650 35 39 0.58944 20 Singlet-A 9.4237 131.57 0.0200 0.000 29 37 -0.20971 29 38 -0.17231 29 39 0.11249 30 37 -0.35465 30 38 0.35589 30 39 -0.11412 32 37 0.16636 32 38 -0.22817 33 38 0.10938 35 39 0.13843 PT1761S Mon Apr 24 17:06:55 2023 -19.13086 -19.12884 -19.12551 -19.12295 -19.12083 -19.11526 -19.11205 -1.02847 -1.01796 -1.01502 -1.01035 -1.00641 -0.99645 -0.99150 -0.54907 -0.53836 -0.53225 -0.53009 -0.52673 -0.52236 -0.51927 -0.43387 -0.42502 -0.40640 -0.40059 -0.39325 -0.39148 -0.37312 -0.33066 -0.32903 -0.32359 -0.32219 -0.31961 -0.31921 -0.31252 0.00809 0.04578 0.04926 0.06238 0.07867 0.09685 0.10829 0.11203 0.11463 0.13449 0.14481 0.15002 0.15316 0.15975 0.16335 0.17301 0.18018 0.18859 0.19348 0.20256 0.20949 0.22426 0.23155 0.23564 0.23817 0.24938 0.26073 0.26252 0.27160 0.27553 0.27862 0.28388 0.28923 0.30726 0.32295 0.34179 0.37038 0.37799 0.40677 0.43599 0.45984 0.49232 0.51603 0.51890 0.52519 0.53162 0.54593 0.55277 0.57609 0.58093 0.59130 0.60349 0.62265 0.64191 0.65189 0.68927 0.90055 0.92634 0.95661 0.96692 0.98504 1.00381 1.01279 1.02973 1.03386 1.04723 1.05438 1.05626 1.06399 1.07248 1.07291 1.08574 1.08805 1.09181 1.10472 1.11179 1.12291 1.22671 1.25366 1.26271 1.26825 1.27067 1.28171 1.29831 1.32191 1.32778 1.34461 1.36203 1.37565 1.39800 1.40235 1.42030 1.43144 1.45824 1.47301 1.49138 1.53393 1.57062 1.58577 1.60118 1.60598 1.61830 1.62192 1.65967 1.68359 1.70093 1.72050 1.74702 1.77275 1.78366 1.82883 1.84118 2.02196 2.03417 2.03451 2.04896 2.05965 2.18464 2.25293 2.27880 2.30521 2.30718 2.35173 2.37152 2.41753 2.44350 2.52673 2.55767 2.57894 2.59120 2.60243 2.67974 2.69514 2.71814 2.72412 2.72970 2.75112 2.77134 2.82913 2.85421 3.06232 3.07269 3.08868 3.09119 3.09560 3.11150 3.11943 3.14094 3.14159 3.15258 3.16473 3.17725 3.18064 3.19884 3.28992 3.30999 3.31881 3.32508 3.33680 3.36266 3.36471 3.68680 3.69989 3.70978 3.71097 3.73213 3.74619 3.75841 3.88098 3.91386 3.91562 3.92586 3.93409 3.93625 3.95527 4.99375 5.00467 5.00777 5.01796 5.02579 5.03525 5.06672 5.34668 5.38272 5.38941 5.42464 5.45383 5.46953 5.48854 5.63351 5.65114 5.67048 5.67427 5.68643 5.70457 5.75461 49.86976 49.87716 49.89348 49.91602 49.92881 49.93283 49.97144 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 O H H H O H O H H H O H O H H O H H O H H -0.777540 0.404087 0.383210 0.313157 -0.742276 0.389090 -0.725894 0.389814 0.349033 0.354945 -0.721731 0.401513 -0.755772 0.406110 0.355081 -0.731297 0.323577 0.406049 -0.755582 0.324536 0.409891 0.00000 2.8398 -2.4326 2.9822 4.7829 -40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614 4.0021 5.1839 -9.1860 -4.4655 6.6435 14.6614 14.4434 -5.9416 23.8559 -2.9348 -37.6464 15.5261 23.8357 4.7836 -7.1804 10.0061 -656.5241 -433.4705 -425.8291 16.2062 59.8992 -68.0023 88.3342 12.7988 72.1613 -194.4196 -231.3123 -149.6457 9.2682 6.2391 3.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36146 RMSD=1.329e-09 PG=C01 [X(H14O7)] 0 1.0409019181 1.2081475426 -1.3836510362 0 1.432119401 1.0953596998 -0.4907227952 0 0.6176955915 0.3470886503 -1.5737522363 0 1.9410471596 1.7095588923 1.6855161586 0 -0.227163483 -0.6575212253 1.928624011 0 -0.9731451314 -0.3712302378 1.3456799424 0 -2.0804454774 0.0382589976 0.0488643404 0 -1.8860270374 0.980680321 -0.1387822109 0 -0.5821589618 -0.7245709068 2.8232846472 0 -1.5970262847 -0.4438326748 -0.6512697903 0 1.9762061951 0.8589941598 1.2308002875 0 1.2020338971 0.3584779075 1.5688688093 0 -0.2965413035 -1.2570331285 -1.7029056447 0 0.1313644341 -1.8714282305 -1.0629272584 0 -0.4150803335 -1.752612047 -2.5221341804 0 0.8474821203 -2.66485194 0.3631209726 0 0.4194537709 -3.5140393557 0.5275959854 0 0.4700189703 -2.0521805545 1.0309214271 0 -1.184670732 2.6200975699 -0.587685589 0 -1.6303771164 2.9998965491 -1.3546100689 0 -0.3674297916 2.19838389 -0.9444569823 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0409,1.2081,-1.3837;1.4321,1.0954,-.4907;.6177,.3471,-1.5738;1.941,1.7096,1.6855;-.2272,-.6575,1.9286;-.9731,-.3712,1.3457;-2.0804,.0383,.0489;-1.886,.9807,-.1388;-.5822,-.7246,2.8233;-1.597,-.4438,-.6513;1.9762,.859,1.2308;1.202,.3585,1.5689;-.2965,-1.257,-1.7029;.1314,-1.8714,-1.0629;-.4151,-1.7526,-2.5221;.8475,-2.6649,.3631;.4195,-3.514,.5276;.47,-2.0522,1.0309;-1.1847,2.6201,-.5877;-1.6304,2.9999,-1.3546;-.3674,2.1984,-.9445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF33 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 441 A 399 A 399 560 441 35 35 391.1570183573 21 21 21 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) -0.0182952161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981373 0.000000 0.978092 1.547950 0.000000 3.237509 2.317815 3.772322 0.000000 4.007477 3.417463 3.740276 3.219209 0.000000 3.741666 3.362820 3.401447 3.596900 0.989078 0.000000 3.628161 3.707658 3.163578 4.652341 2.729883 1.753718 0.000000 3.188785 3.338729 2.954523 4.301840 3.116039 2.205594 0.980392 0.000000 4.905918 4.283936 4.682098 3.685929 0.964850 1.568769 3.244099 3.658113 0.000000 3.197512 3.401560 2.526168 4.755589 2.928829 2.093396 0.977903 1.541234 3.630606 0.000000 2.798581 1.820863 3.158024 0.965123 2.764347 3.197706 4.304300 4.099684 3.404250 4.243529 0.000000 3.076569 2.199512 3.196506 1.544399 1.790051 2.305144 3.631477 3.583201 2.435138 3.661619 0.981911 0.000000 2.822728 3.160919 1.850869 5.028804 3.681336 3.245969 2.815811 3.159163 4.566343 1.859703 4.271953 3.944631 0.000000 3.227059 3.289561 2.327934 4.863369 3.248306 3.044983 3.126514 3.613646 4.114248 2.279216 4.014951 3.611809 0.984965 0.000000 3.490290 3.955973 2.524836 5.936521 4.587351 4.144833 3.548337 3.913430 5.445942 2.570998 5.159773 4.879351 0.964772 1.562691 0.000000 4.253087 3.900005 3.588324 4.698945 2.763158 3.088820 3.997290 4.584090 3.443976 3.455074 3.800576 3.274150 2.749402 1.782122 3.278863 0.000000 5.132067 4.827942 4.400372 5.562554 3.246643 3.533531 4.370069 5.095273 3.748940 3.857731 4.694827 4.085715 3.252978 2.304546 3.619382 0.965080 0.000000 4.097049 3.626024 3.544379 4.091834 1.799169 2.237720 3.440820 4.014649 2.466210 3.112752 3.283822 2.576142 2.948505 2.128746 3.673873 0.981734 1.546908 0.000000 2.753241 3.030151 3.063890 3.970723 4.241629 3.568009 2.805976 1.838778 4.815033 3.092208 4.049632 3.932176 4.130936 4.704424 4.843031 5.741461 6.437756 5.214218 0.000000 3.216666 3.708429 3.484142 4.864402 5.111295 4.368983 3.308111 2.370829 5.694315 3.514978 4.926992 4.852461 4.474581 5.188315 5.042459 6.417146 7.083493 5.968744 0.964922 0.000000 1.776755 2.158915 2.189470 3.533380 4.053451 3.494930 2.930401 2.106668 4.773432 2.929023 3.466748 3.487876 3.538386 4.101975 4.254610 5.180428 5.951294 4.761380 0.986413 1.551027 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2445,.2389,-1.6862;-.7762,1.0346,-1.3537;-.6179,-.4953,-1.5283;-.5674,3.0371,-.2053;1.1219,.8793,1.4839;.4939,.1284,1.6253;-.5515,-1.2768,1.5365;-1.4236,-.9067,1.2843;1.356,1.2154,2.3575;-.1899,-1.6174,.6942;.0899,2.4265,-.5612;.4502,1.9568,.2222;.5836,-1.7953,-.9877;1.4481,-1.3394,-.8661;.767,-2.6058,-1.4778;2.7838,-.2502,-.4128;3.503,-.7489,-.006;2.3199,.1881,.3332;-2.8831,-.1107,.4986;-3.574,-.7537,.2976;-2.3895,.013,-.3464; 1.3324347 0.9710524 0.8818389 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= 399 RedAO= T EigKep= 1.65D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366991564180 -535.380381821730 -0.013390257550 -535.380442910805 -0.000061089076 -535.380454403960 -0.000011493154 -535.380460840094 -0.000006436134 -535.380460885594 -0.000000045500 -535.380460899709 -0.000000014115 -535.380460899923 -0.000000000214 -535.380460900 8 5.334657615636e+02 -2.048508729109e+03 5.885152194143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT512.200S Mon Apr 24 17:08:00 2023 -19.13055 -19.12857 -19.12538 -19.12279 -19.12054 -19.11511 -19.11191 -1.02755 -1.01709 -1.01390 -1.00927 -1.00534 -0.99537 -0.99037 -0.54803 -0.53732 -0.53116 -0.52887 -0.52565 -0.52129 -0.51816 -0.43393 -0.42508 -0.40666 -0.40078 -0.39346 -0.39165 -0.37340 -0.33093 -0.32926 -0.32387 -0.32249 -0.31985 -0.31942 -0.31274 0.00690 0.04411 0.04713 0.06081 0.07674 0.09537 0.10669 0.11133 0.11398 0.13366 0.14359 0.14893 0.15192 0.15745 0.16157 0.17099 0.17801 0.18603 0.19120 0.19965 0.20567 0.22203 0.22621 0.23160 0.23420 0.24556 0.25707 0.26080 0.26827 0.27354 0.27621 0.28216 0.28649 0.29833 0.31438 0.33183 0.35301 0.36065 0.38918 0.41161 0.44627 0.47185 0.49069 0.49359 0.50454 0.50539 0.51281 0.51929 0.52798 0.53667 0.54325 0.55491 0.57180 0.58293 0.59054 0.60975 0.62013 0.63403 0.64840 0.65288 0.68789 0.68861 0.69668 0.70645 0.72614 0.72924 0.74251 0.74885 0.76862 0.79374 0.80867 0.82373 0.82753 0.84548 0.85316 0.86005 0.87459 0.88813 0.88940 0.89912 0.91327 0.92147 0.92953 0.93727 0.94722 0.95301 0.96754 0.97424 0.98664 0.99955 1.01006 1.01752 1.02096 1.02674 1.04010 1.04927 1.07044 1.07269 1.07667 1.09253 1.09699 1.10102 1.11703 1.12779 1.13549 1.14302 1.15837 1.17517 1.19654 1.20088 1.21138 1.23060 1.23382 1.24803 1.26801 1.27947 1.29001 1.31281 1.32402 1.34247 1.34492 1.36740 1.37636 1.38926 1.40310 1.42596 1.43210 1.45799 1.46404 1.49296 1.52603 1.54531 1.54992 1.55843 1.56825 1.57915 1.59515 1.60800 1.61687 1.62280 1.66054 1.68256 1.73775 1.75933 1.78139 1.80853 1.83410 1.86905 1.91855 1.94785 2.02485 2.05882 2.10194 2.13239 2.17885 2.19590 2.23658 2.24758 2.29517 2.31765 2.34973 2.68764 2.70228 2.72846 2.73897 2.75160 2.76195 2.77696 2.79614 2.81798 2.84035 2.85818 2.89058 2.96511 3.01592 3.09879 3.11037 3.12026 3.14320 3.18011 3.19515 3.20754 3.22502 3.25651 3.26546 3.26951 3.30087 3.30916 3.31758 3.33476 3.34849 3.37134 3.38500 3.39585 3.39624 3.43749 3.44557 3.46356 3.46387 3.47335 3.48787 3.48842 3.49799 3.51400 3.53400 3.55553 3.56225 3.56679 3.61163 3.62809 3.77515 3.79147 3.81877 3.86058 3.87239 3.92320 3.97476 4.01220 4.01773 4.02532 4.04502 4.07683 4.11903 4.13886 4.14777 4.15853 4.17162 4.19551 4.20575 4.23075 4.27436 4.31018 4.31784 4.34835 4.35801 4.39319 4.39885 4.43635 4.63733 4.63830 4.64294 4.64659 4.66103 4.72954 4.77676 4.81142 4.85193 4.85559 4.87929 4.89309 4.89392 4.90415 5.01954 5.02163 5.02563 5.03544 5.04882 5.13899 5.15640 5.16116 5.17780 5.19464 5.20531 5.21124 5.25002 5.26009 5.27410 5.29187 5.29361 5.30165 5.31251 5.32540 5.34682 5.34736 5.35223 5.37649 5.37876 5.38839 5.40253 5.40714 5.42966 5.44236 5.44690 5.46150 5.46952 5.52783 5.55299 5.57359 5.58471 5.58896 5.59810 5.60527 5.61409 5.62114 5.63599 5.65680 5.67153 5.71855 5.73074 5.73661 5.77452 5.79065 5.79367 5.82791 5.86367 5.88362 5.91324 5.92592 6.92188 6.94135 6.95487 6.97092 6.98109 6.99560 6.99578 7.01676 7.04149 7.04999 7.07369 7.09353 7.10789 7.16538 14.35377 14.36024 14.36856 14.37072 14.37723 14.38455 14.38852 14.39433 14.39613 14.39816 14.40940 14.41596 14.43901 14.44823 14.45781 14.46775 14.47327 14.48289 14.48852 14.49102 14.50428 14.67081 14.67407 14.67591 14.68384 14.68609 14.69953 14.70973 15.05395 15.06555 15.06721 15.07029 15.07474 15.08178 15.08611 50.00453 50.00702 50.01275 50.03100 50.04739 50.07708 50.08217 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 O H H H O H O H H H O H O H H O H H O H H -0.844191 0.441661 0.404015 0.290241 -0.750234 0.455466 -0.805459 0.416894 0.309180 0.385892 -0.767699 0.462981 -0.720656 0.443257 0.310779 -0.776607 0.293592 0.466435 -0.797189 0.293305 0.488336 -0.00000 2.7851 -2.3144 2.8693 4.6202 -40.1105 -38.9681 -52.6294 -4.3494 6.2605 14.1655 3.7922 4.9345 -8.7267 -4.3494 6.2605 14.1655 13.9952 -5.8279 23.5093 -2.8292 -36.3799 14.9798 22.8910 4.6481 -7.4560 9.7119 -656.2189 -432.3967 -420.2584 15.1528 55.1700 -66.8363 85.2773 13.1725 69.5036 -194.2864 -227.8668 -147.4226 9.2261 5.9080 3.3815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804609 RMSD=8.535e-09 Dipole=-1.1166247,-1.3431544,0.5032024 Quadrupole=-14.2561614,5.2708399,8.9853215,2.1868675,3.3343505,1.7355558 PG=C01 [X(H14O7)] 0 1.0409019181 1.2081475426 -1.3836510362 0 1.432119401 1.0953596998 -0.4907227952 0 0.6176955915 0.3470886503 -1.5737522363 0 1.9410471596 1.7095588923 1.6855161586 0 -0.227163483 -0.6575212253 1.928624011 0 -0.9731451314 -0.3712302378 1.3456799424 0 -2.0804454774 0.0382589976 0.0488643404 0 -1.8860270374 0.980680321 -0.1387822109 0 -0.5821589618 -0.7245709068 2.8232846472 0 -1.5970262847 -0.4438326748 -0.6512697903 0 1.9762061951 0.8589941598 1.2308002875 0 1.2020338971 0.3584779075 1.5688688093 0 -0.2965413035 -1.2570331285 -1.7029056447 0 0.1313644341 -1.8714282305 -1.0629272584 0 -0.4150803335 -1.752612047 -2.5221341804 0 0.8474821203 -2.66485194 0.3631209726 0 0.4194537709 -3.5140393557 0.5275959854 0 0.4700189703 -2.0521805545 1.0309214271 0 -1.184670732 2.6200975699 -0.587685589 0 -1.6303771164 2.9998965491 -1.3546100689 0 -0.3674297916 2.19838389 -0.9444569823