Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF29 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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.178;-1.8444,1.2939,.358;-1.1586,1.2362,1.0658;-2.5569,1.8291,.7211; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071416/Gau-40489.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071416/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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/ CONF29 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 4 5 5 5 6 7 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 16 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9789 0.9624 1.812 1.7862 0.9627 0.9815 0.9635 1.7184 1.7602 0.9725 0.9715 1.8796 1.8992 1.9153 0.9889 1.7068 1.7125 0.9767 0.9792 0.9887 0.9623 0.9873 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 7 7 4 4 12 12 12 14 6 6 6 10 10 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 10 14 14 19 16 12 17 17 14 15 15 10 17 18 17 18 18 8 20 21 20 21 21 104.0078 95.4537 101.4102 103.8875 100.0715 100.6309 103.2736 93.4619 94.709 163.925 162.8766 104.4359 101.6476 97.8215 98.3724 101.406 103.5686 96.4942 98.0427 119.5984 99.3879 131.0293 106.3104 101.628 97.1822 120.8667 97.8245 126.9258 106.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 11 7 1 11 5 1 5 11 7 1 11 5 2 6 12 14 15 17 20 2 6 12 14 15 17 20 19 16 13 13 13 16 19 19 16 13 13 13 16 19 4 4 5 2 4 2 3 4 4 5 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0271 174.2492 172.6797 177.2684 169.6253 173.4653 184.1596 189.1002 183.6142 172.6032 172.2465 180.2922 173.1148 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 2 2 3 3 3 3 3 15 15 15 9 9 9 20 20 20 6 6 6 9 9 9 10 14 8 14 8 8 10 10 7 7 7 7 7 7 4 4 17 17 4 4 4 12 12 12 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 8 8 10 10 13 13 13 13 19 19 19 16 16 16 13 13 13 13 16 16 16 16 16 16 12 14 12 14 8 20 21 8 20 21 10 17 18 10 17 18 2 8 21 2 8 21 19 19 16 16 12 15 12 15 2 20 21 6 17 18 14 15 14 15 6 10 18 6 10 18 -93.7781 6.3938 11.088 111.2599 -109.9595 -11.2514 102.2853 -8.4876 90.2205 -156.2428 -103.5497 -3.6905 110.2383 -1.7283 98.1308 -147.9403 -102.0565 -0.1355 132.8104 3.3824 105.3035 -121.7506 48.4441 -47.2245 -47.3083 47.3771 102.4764 0.1814 -0.8688 -103.1637 53.2438 -45.7962 -162.6731 42.6033 -56.6934 -178.1066 -112.5393 -7.3947 -9.5225 95.622 18.9757 115.8289 -105.0962 -86.6595 10.1937 149.2685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.3230314548 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= 3.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 43 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00073 0.00129 0.00316 0.00346 0.00599 0.00664 0.00745 0.00932 0.00969 0.01408 0.01619 0.01834 0.01958 0.02218 0.02445 0.02784 0.03263 0.03689 0.04036 0.04344 0.04747 0.04951 0.05039 0.05427 0.05530 0.05555 0.05936 0.06074 0.06345 0.06471 0.06609 0.07020 0.07169 0.07468 0.07864 0.08242 0.08407 0.09404 0.10260 0.10928 0.12286 0.16691 0.45866 0.46798 0.48105 0.48819 0.49618 0.51021 0.51640 0.52620 0.53566 0.54882 0.55045 0.55858 0.56461 0.74291 -1.02259326e-05 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 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 1.85648 1.82351 3.46920 3.37875 1.82374 1.85862 1.82379 3.31446 3.35726 1.84656 1.84631 3.50177 3.54563 3.53059 1.86705 3.31698 3.32958 1.85393 1.85291 1.86572 1.82344 1.86540 1.82353 1.83330 1.67915 1.93977 1.83578 1.78485 1.94096 1.80989 1.65508 1.67274 2.88004 2.89535 1.83801 1.92932 1.71822 1.70968 1.82701 1.80397 1.58988 1.92160 2.08507 1.75979 2.21266 1.85988 1.72034 1.90197 2.11102 1.66947 2.15116 1.85480 3.05529 3.14967 3.06258 3.00122 3.15111 2.97810 3.11065 3.25665 3.29705 3.26320 3.00874 2.96581 3.06139 2.95938 -1.52222 0.22709 0.35483 2.10413 -2.16860 -0.45797 1.73312 -0.20391 1.50672 -2.58537 -2.32338 -0.56124 1.63305 -0.31189 1.45025 -2.63865 -1.39959 0.32696 2.52798 0.52722 2.25377 -1.82840 0.75584 -0.94101 -0.96282 0.72025 1.84359 0.00175 0.03035 -1.81149 1.02951 -0.89390 -2.87797 1.07467 -0.85754 -2.95809 -2.21662 -0.37656 -0.24180 1.59826 0.51790 2.13535 -1.82164 -1.37476 0.24268 2.56888 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00007 -0.00003 0.00006 0.00001 0.00007 0.00001 0.00001 0.00003 0.00001 0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00009 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00004 0.00005 0.00001 -0.00000 0.00001 0.00005 0.00015 -0.00001 0.00001 -0.00010 0.00044 0.00014 0.00002 0.00014 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00041 -0.00019 -0.00002 0.00002 -0.00005 0.00001 -0.00007 -0.00010 0.00004 0.00006 -0.00000 -0.00002 0.00006 0.00006 -0.00021 -0.00000 -0.00011 -0.00029 0.00016 0.00018 -0.00003 0.00003 0.00005 -0.00028 0.00003 -0.00004 0.00010 0.00007 -0.00030 -0.00006 -0.00002 0.00012 -0.00007 -0.00007 -0.00007 0.00032 -0.00022 0.00004 0.00013 -0.00011 -0.00025 0.00001 -0.00027 -0.00027 -0.00013 -0.00013 0.00035 0.00023 0.00017 0.00021 0.00009 0.00003 0.00020 0.00037 0.00020 0.00015 0.00032 0.00016 -0.00025 -0.00023 -0.00011 -0.00029 -0.00027 -0.00015 -0.00033 -0.00021 -0.00010 -0.00019 -0.00009 0.00010 -0.00009 0.00010 0.00012 0.00040 0.00030 0.00004 0.00034 0.00014 0.00019 0.00017 0.00019 0.00017 -0.00003 -0.00016 -0.00013 -0.00004 -0.00016 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00005 0.00001 -0.00000 0.00001 0.00005 0.00015 -0.00001 0.00001 -0.00010 0.00044 0.00014 0.00002 0.00014 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00041 -0.00019 -0.00002 0.00002 -0.00005 0.00001 -0.00007 -0.00010 0.00004 0.00006 -0.00000 -0.00002 0.00006 0.00006 -0.00021 -0.00000 -0.00011 -0.00029 0.00016 0.00018 -0.00003 0.00003 0.00005 -0.00028 0.00003 -0.00004 0.00010 0.00007 -0.00030 -0.00006 -0.00002 0.00012 -0.00007 -0.00007 -0.00007 0.00032 -0.00022 0.00004 0.00013 -0.00011 -0.00025 0.00001 -0.00027 -0.00027 -0.00013 -0.00013 0.00035 0.00023 0.00017 0.00021 0.00009 0.00003 0.00020 0.00037 0.00020 0.00015 0.00032 0.00016 -0.00025 -0.00023 -0.00011 -0.00029 -0.00027 -0.00015 -0.00033 -0.00021 -0.00010 -0.00019 -0.00009 0.00010 -0.00009 0.00010 0.00012 0.00040 0.00030 0.00004 0.00034 0.00014 0.00019 0.00017 0.00019 0.00017 -0.00003 -0.00016 -0.00013 -0.00004 -0.00016 -0.00014 1.85648 1.82352 3.46924 3.37880 1.82374 1.85862 1.82380 3.31451 3.35741 1.84655 1.84632 3.50167 3.54606 3.53073 1.86707 3.31712 3.32951 1.85395 1.85292 1.86571 1.82344 1.86539 1.82354 1.83331 1.67956 1.93958 1.83577 1.78487 1.94090 1.80991 1.65501 1.67264 2.88008 2.89541 1.83801 1.92930 1.71828 1.70974 1.82680 1.80396 1.58977 1.92131 2.08523 1.75998 2.21263 1.85991 1.72039 1.90170 2.11105 1.66943 2.15126 1.85487 3.05499 3.14960 3.06255 3.00135 3.15104 2.97803 3.11058 3.25697 3.29683 3.26324 3.00886 2.96571 3.06114 2.95938 -1.52248 0.22682 0.35469 2.10400 -2.16825 -0.45774 1.73329 -0.20370 1.50681 -2.58534 -2.32318 -0.56088 1.63325 -0.31174 1.45057 -2.63849 -1.39984 0.32673 2.52787 0.52693 2.25350 -1.82855 0.75551 -0.94122 -0.96292 0.72005 1.84351 0.00186 0.03025 -1.81140 1.02963 -0.89350 -2.87767 1.07471 -0.85720 -2.95795 -2.21642 -0.37639 -0.24161 1.59842 0.51787 2.13519 -1.82177 -1.37480 0.24252 2.56875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000026 0.000950 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.404065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 5 5 5 6 7 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 16 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9824 0.965 1.8358 1.788 0.9651 0.9835 0.9651 1.7539 1.7766 0.9772 0.977 1.8531 1.8763 1.8683 0.988 1.7553 1.7619 0.9811 0.9805 0.9873 0.9649 0.9871 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 7 7 4 4 12 12 12 14 6 6 6 10 10 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 10 14 14 19 16 12 17 17 14 15 15 10 17 18 17 18 18 8 20 21 20 21 21 105.0403 96.2084 111.1404 105.1827 102.2642 111.2087 103.6993 94.8289 95.841 165.0141 165.8914 105.31 110.5417 98.4467 97.9573 104.6802 103.3596 91.0933 110.0996 119.4657 100.8288 126.7758 106.5632 98.5685 108.9751 120.9525 95.6533 123.2524 106.2725 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 11 7 1 11 5 1 5 11 7 1 11 2 6 12 14 15 17 20 2 6 12 14 15 17 19 16 13 13 13 16 19 19 16 13 13 13 16 4 4 5 2 4 2 3 4 4 5 2 4 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4625 175.4727 171.9573 180.5452 170.6326 178.2273 186.5925 188.9072 186.9675 172.3879 169.9284 175.4047 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 2 2 3 3 3 3 3 15 15 15 9 9 9 20 20 20 6 6 6 9 9 9 10 14 8 14 8 8 10 10 7 7 7 7 7 7 4 4 17 17 4 4 4 12 12 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 8 8 10 10 13 13 13 13 19 19 19 16 16 16 13 13 13 13 16 16 16 16 16 12 14 12 14 8 20 21 8 20 21 10 17 18 10 17 18 2 8 21 2 8 21 19 19 16 16 12 15 12 15 2 20 21 6 17 18 14 15 14 15 6 10 18 6 10 -87.2165 13.0112 20.33 120.5577 -124.2517 -26.2399 99.3006 -11.6832 86.3286 -148.131 -133.12 -32.1569 93.5668 -17.8701 83.093 -151.1833 -80.1903 18.7337 144.8426 30.2075 129.1316 -104.7595 43.3062 -53.9158 -55.1655 41.2671 105.6301 0.1005 1.7387 -103.7909 58.9865 -51.2166 -164.8957 61.5743 -49.1333 -169.4863 -127.0028 -21.5754 -13.854 91.5733 29.6734 122.3464 -104.3722 -78.7682 13.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192917212 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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.1779;-1.8444,1.2939,.358;-1.1587,1.2362,1.0658;-2.5569,1.8291,.7211; 0.000000 0.978859 0.000000 0.962450 1.529887 0.000000 3.847570 4.064573 3.303844 0.000000 3.873971 3.312761 3.476754 3.451795 0.000000 4.188512 3.665713 3.861502 3.088986 0.981496 0.000000 4.131085 3.573460 4.537661 4.439876 3.932563 3.415049 0.000000 3.568951 2.857501 4.003806 4.498482 3.416974 3.122481 0.972487 0.000000 3.390120 3.048661 2.807642 2.834819 0.963478 1.531525 4.273567 3.789137 0.000000 4.393583 3.863057 4.602572 3.914116 3.438433 2.743930 0.971482 1.524251 3.820512 0.000000 4.170845 4.334631 3.822036 0.962692 3.859011 3.293378 3.986747 4.244391 3.427437 3.445192 0.000000 3.505883 3.710230 3.349003 1.542533 3.969713 3.479855 3.429088 3.679543 3.559011 3.106829 0.988919 0.000000 2.784888 2.997448 3.115250 3.079762 4.532695 4.200760 2.845749 3.025924 4.230391 3.048751 2.697072 1.712512 0.000000 3.092269 2.988581 3.496923 3.427156 4.232474 3.816393 1.879550 2.167761 4.140862 2.185473 2.964885 2.091368 0.976739 0.000000 1.812018 2.139796 2.213537 3.124556 4.180738 4.062162 3.153445 3.021325 3.791743 3.403229 3.039975 2.134206 0.979222 1.536775 0.000000 4.936846 4.529309 4.757910 3.004181 2.730959 1.760180 2.858056 3.105094 3.055921 1.915288 2.685248 2.942423 3.835273 3.336948 4.119013 0.000000 4.594006 4.379160 4.346150 2.122160 2.998244 2.136038 3.123580 3.412413 3.007559 2.294244 1.706841 2.085828 3.283223 3.009319 3.620583 0.988670 0.000000 5.875276 5.478545 5.645019 3.536824 3.357161 2.386902 3.619668 3.952808 3.723238 2.648377 3.183273 3.626082 4.670889 4.188316 5.024694 0.962253 1.561331 0.000000 2.752258 1.786228 3.090410 4.683810 2.697127 2.997886 2.846476 1.899248 2.993696 3.103945 4.820329 4.336883 3.793407 3.306060 3.272922 3.936738 4.190237 4.820196 0.000000 3.004089 2.146222 3.035328 4.161795 1.718443 2.122804 3.077597 2.256631 2.119486 3.019300 4.395169 4.102188 3.967427 3.528763 3.488664 3.354250 3.645495 4.190319 0.987268 0.000000 3.395854 2.424929 3.746239 5.575499 3.185076 3.624354 3.563754 2.594053 3.581750 3.864077 5.755327 5.296088 4.711993 4.209683 4.154156 4.695101 5.048484 5.520065 0.962281 1.557419 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:2.2015,1.1836,-.9213;2.2154,.3229,-.4553;1.7593,.9906,-1.7541;-1.5427,1.0873,-1.8018;-.0126,-1.9697,-1.324;-.8003,-1.7345,-.7878;-.1188,-.2187,2.1956;.646,-.6123,1.7419;.0672,-1.2413,-1.9496;-.8763,-.5545,1.6883;-1.9661,1.34,-.9749;-1.23,1.6992,-.4208;.0726,2.132,.6032;.002,1.3963,1.2418;.843,1.8844,.0518;-2.0433,-1.0474,.2519;-2.1282,-.1698,-.1954;-2.9246,-1.4338,.2583;1.8867,-1.1949,.4272;1.2368,-1.5718,-.2133;2.5719,-1.862,.5344; 1.2210414 1.0937071 0.9180852 -19.12750 -19.12725 -19.12613 -19.12364 -19.12271 -19.11560 -19.11383 -1.03103 -1.02185 -1.01863 -1.00853 -1.00621 -1.00372 -0.99177 -0.54329 -0.54159 -0.53224 -0.52982 -0.52808 -0.52172 -0.52112 -0.43687 -0.41695 -0.41381 -0.40635 -0.39810 -0.39401 -0.37726 -0.32861 -0.32696 -0.32595 -0.32302 -0.32191 -0.31784 -0.31315 0.00136 0.04786 0.05009 0.06168 0.08557 0.09337 0.10872 0.11056 0.11130 0.13679 0.15006 0.15094 0.16170 0.16518 0.16787 0.17075 0.17763 0.19115 0.20175 0.20614 0.21239 0.21644 0.23268 0.23406 0.24135 0.24436 0.25203 0.26527 0.26945 0.27554 0.27879 0.28572 0.29419 0.29731 0.30036 0.32226 0.40969 0.43225 0.44025 0.46429 0.48432 0.49130 0.51546 0.52325 0.52447 0.53779 0.54691 0.56090 0.58071 0.58726 0.61362 0.62440 0.63985 0.65127 0.65327 0.67238 0.92602 0.93901 0.95397 0.96098 0.97154 0.97929 0.98213 0.99508 1.00945 1.02490 1.03329 1.04961 1.05347 1.06407 1.06573 1.07727 1.09277 1.10001 1.11207 1.13328 1.14900 1.18744 1.21650 1.25941 1.26866 1.28294 1.28957 1.29782 1.33514 1.35011 1.36564 1.37772 1.39886 1.40878 1.43023 1.43976 1.45572 1.47185 1.48266 1.52538 1.54020 1.55403 1.56846 1.59096 1.60653 1.62848 1.63276 1.65874 1.69797 1.70516 1.73477 1.74130 1.75087 1.79972 1.82272 1.82963 2.02126 2.02648 2.03539 2.06120 2.08115 2.21710 2.26278 2.31883 2.32777 2.33361 2.36196 2.40355 2.41680 2.48354 2.55801 2.56935 2.63056 2.63147 2.64762 2.68401 2.69525 2.70994 2.75580 2.76548 2.78780 2.79982 2.82891 2.83732 3.06644 3.06923 3.08052 3.09543 3.09852 3.12157 3.12597 3.14793 3.14822 3.15267 3.16714 3.17473 3.18879 3.21030 3.30240 3.31185 3.33713 3.34814 3.35451 3.36645 3.38424 3.67650 3.68268 3.69683 3.72254 3.74173 3.75225 3.78694 3.89837 3.90291 3.90850 3.92563 3.94310 3.94969 3.96099 5.00746 5.01225 5.01866 5.02472 5.03958 5.04533 5.06831 5.36133 5.37837 5.40538 5.42873 5.45055 5.49190 5.49271 5.65803 5.66284 5.67204 5.67507 5.67922 5.73000 5.76209 49.88255 49.91311 49.91902 49.92441 49.93309 49.93916 49.97892 1-A. -0.4715 -5.3797 -5.8422 7.9558 -44.9078 -62.3253 -50.2300 -1.4022 0.4922 -5.6963 7.5799 -9.8376 2.2577 -1.4022 0.4922 -5.6963 -19.2895 -31.0217 -54.9099 5.9790 -55.6928 14.1004 3.1538 7.0470 7.8197 -3.1341 -678.1747 -737.3864 -458.9134 -1.0601 10.5399 -13.1858 -57.4645 2.2061 -15.6600 -210.2180 -187.2412 -198.7936 11.8287 -0.1503 -2.3090 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; 0.000000 0.982409 0.000000 0.964961 1.545406 0.000000 4.282424 4.450147 3.984452 0.000000 4.424012 3.686125 4.305399 4.368421 0.000000 4.522873 3.867919 4.466578 3.764818 0.983540 0.000000 4.060571 3.500900 4.658783 4.599395 3.809776 3.306090 0.000000 3.492025 2.777913 4.095532 4.751411 3.308613 3.044494 0.977158 0.000000 4.375501 3.777368 4.048296 4.087120 0.965109 1.547897 4.497420 3.997797 0.000000 4.366464 3.808399 4.791178 4.065515 3.285500 2.602597 0.977025 1.536755 3.960639 0.000000 4.421967 4.511082 4.330431 0.965079 4.431949 3.687889 3.977158 4.301459 4.358266 3.433901 0.000000 3.675107 3.824845 3.738101 1.552755 4.466247 3.803175 3.432185 3.726757 4.478591 3.111334 0.987999 0.000000 2.807353 3.020343 3.297131 3.191643 4.909232 4.425360 2.822174 3.023089 5.095302 3.045439 2.743338 1.761938 0.000000 3.087649 2.987627 3.673813 3.570201 4.466150 3.948649 1.853055 2.166450 4.827299 2.181030 2.993087 2.132015 0.981058 0.000000 1.835820 2.173810 2.362029 3.344565 4.635898 4.336663 3.122592 3.007157 4.735706 3.395542 3.155439 2.222942 0.980518 1.538970 0.000000 5.050018 4.577311 5.130399 3.209587 2.754603 1.776588 2.825916 3.120503 3.188778 1.868309 2.732122 2.981184 3.866035 3.348053 4.177112 0.000000 4.750935 4.463144 4.762387 2.280602 3.232438 2.310103 3.114957 3.448599 3.434449 2.271219 1.755271 2.136959 3.346050 3.053242 3.711496 0.987299 0.000000 6.009166 5.539312 6.062682 3.731649 3.361834 2.402881 3.540084 3.936413 3.778712 2.565197 3.229677 3.658944 4.681522 4.164876 5.077235 0.964921 1.564925 0.000000 2.764051 1.787959 3.190084 5.107705 2.731493 3.039746 2.831485 1.876264 3.222582 3.097189 5.005080 4.475404 3.858622 3.356511 3.344891 4.009055 4.291980 4.890218 0.000000 3.224456 2.306291 3.403083 4.753034 1.753935 2.185524 3.037969 2.204469 2.287460 2.986868 4.717138 4.371629 4.153216 3.660003 3.707681 3.452609 3.814465 4.286062 0.987125 0.000000 3.390707 2.429556 3.818503 6.050263 3.217472 3.696196 3.510931 2.537141 3.734388 3.848188 5.965098 5.438468 4.739580 4.214822 4.194632 4.803888 5.180150 5.630858 0.964973 1.561860 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:2.2095,1.4399,-.9121;2.2088,.5358,-.5278;2.0178,1.3137,-1.8494;-1.9666,1.3196,-1.8528;.0879,-2.4411,-1.0048;-.7052,-2.0061,-.6188;-.0489,-.1721,2.0526;.7481,-.5033,1.5944;.0601,-2.2284,-1.9457;-.7866,-.5682,1.549;-2.2115,1.3467,-.9197;-1.4259,1.7246,-.4547;-.061,2.2143,.5461;-.0709,1.4568,1.1695;.7287,2.0409,-.0086;-1.99,-1.1212,.2313;-2.1715,-.2649,-.2253;-2.8455,-1.545,.3714;2.0171,-1.0288,.3161;1.4016,-1.6,-.2028;2.7832,-1.577,.5253; 1.1492980 1.0966158 0.8040030 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= 3.46D-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 -1.85514173e-01 -2.11654113e+00 -2.29848857e+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 0.000229684 0.000232327 -0.003095709 -0.002680245 -0.000887199 0.001702862 0.003066841 0.001554349 0.001148606 0.001907943 0.002727366 0.000775329 -0.000964690 0.001436309 0.001552093 -0.000113086 -0.002909492 0.000061038 -0.000879602 -0.001816150 -0.002722377 -0.001321331 0.003684216 0.000519022 0.002549173 0.002042190 -0.000899992 0.002801822 -0.001055447 0.002898818 0.001309862 -0.002287337 -0.000065553 -0.000479448 0.000323636 -0.001112107 0.001058160 -0.001625897 -0.002566613 -0.002356383 -0.001475876 0.001282717 -0.000446435 0.002207154 -0.000299273 -0.002664900 0.000225116 -0.000700576 0.000883018 -0.000518535 -0.000249453 0.000540162 -0.001941808 0.001929165 -0.000222615 -0.001458127 -0.002182586 0.000196895 0.000105419 0.001370824 -0.002414825 0.001437785 0.000653765 0.003684216 0.001701200 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360964168787 -535.361112282216 -0.000148113429 -535.361112349766 -0.000000067550 -535.361114055042 -0.000001705276 -535.361114084261 -0.000000029219 -535.361114085914 -0.000000001653 -535.361114086551 -0.000000000637 -535.361114087 7 5.335124963348e+02 -2.039351563772e+03 5.836092812665e+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) PT10401S Mon Apr 24 15:15:37 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 -0.691430 0.399652 0.300194 0.302373 -0.674023 0.406193 -0.711856 0.363747 0.296178 0.365818 -0.724225 0.434325 -0.806709 0.368027 0.405711 -0.793086 0.425459 0.349556 -0.777542 0.417535 0.344102 -0.00000 -19.12993 -19.12957 -19.12555 -19.12326 -19.12277 -19.11373 -19.11232 -1.02816 -1.02044 -1.01523 -1.00596 -1.00575 -1.00220 -0.98947 -0.54300 -0.54183 -0.53382 -0.53172 -0.52803 -0.51986 -0.51758 -0.43684 -0.41664 -0.41348 -0.40353 -0.39483 -0.38954 -0.37313 -0.32951 -0.32801 -0.32543 -0.32418 -0.32163 -0.31635 -0.31139 0.00525 0.04551 0.05136 0.06317 0.08122 0.08876 0.10910 0.11265 0.11358 0.12970 0.14835 0.14971 0.15776 0.16087 0.16204 0.17072 0.17334 0.18537 0.18892 0.21113 0.21659 0.21912 0.22799 0.23161 0.23553 0.23928 0.25366 0.26952 0.27166 0.27311 0.27464 0.28460 0.29516 0.29648 0.29951 0.30256 0.37099 0.38924 0.41703 0.45963 0.46388 0.48130 0.50206 0.50853 0.51215 0.53782 0.54005 0.57227 0.58342 0.59569 0.60503 0.60951 0.62914 0.63965 0.64894 0.65910 0.94162 0.94405 0.95283 0.96725 0.97248 0.97973 0.99252 0.99506 1.00780 1.03020 1.04030 1.05026 1.05859 1.06430 1.06939 1.08103 1.09201 1.10170 1.11107 1.11189 1.12498 1.22664 1.24195 1.25193 1.25574 1.27787 1.28058 1.28682 1.32997 1.33525 1.35465 1.36311 1.38281 1.39212 1.40689 1.41098 1.43314 1.44777 1.46219 1.50614 1.54751 1.55344 1.56462 1.59161 1.60584 1.61375 1.63584 1.65261 1.68669 1.68952 1.72275 1.72725 1.75898 1.80156 1.81339 1.82496 2.00936 2.02983 2.03626 2.04837 2.05768 2.21742 2.25730 2.29296 2.30548 2.30668 2.34564 2.37278 2.38349 2.44613 2.54328 2.54617 2.57205 2.59688 2.60540 2.67552 2.69107 2.70074 2.74074 2.74637 2.75844 2.78612 2.79245 2.81796 3.07018 3.07639 3.08147 3.08701 3.10046 3.11965 3.12323 3.13791 3.14724 3.15117 3.16471 3.17335 3.17906 3.20922 3.30096 3.30321 3.31117 3.32491 3.33733 3.35453 3.37812 3.68081 3.69010 3.69277 3.71396 3.72850 3.73419 3.77425 3.89494 3.89679 3.90278 3.91819 3.92938 3.93596 3.94329 4.99631 5.00833 5.00960 5.01768 5.03025 5.03575 5.05938 5.34884 5.37575 5.39378 5.40795 5.44023 5.47682 5.48562 5.65099 5.65197 5.65679 5.67184 5.67254 5.73061 5.74308 49.87152 49.89924 49.90261 49.91739 49.92026 49.92838 49.96238 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 -0.717121 0.408954 0.309919 0.312399 -0.724267 0.420334 -0.728988 0.364684 0.312864 0.373994 -0.731699 0.419432 -0.804198 0.373949 0.407149 -0.777090 0.429149 0.346799 -0.769920 0.431512 0.342146 -0.00000 -4.47738686e-02 -2.28709740e+00 -2.74798583e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1138 -5.8132 -6.9847 9.0880 -42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875 7.3016 -12.6538 5.3522 -0.3610 0.6174 -4.1875 -4.2851 -24.2435 -62.8210 0.1016 -56.9791 8.3817 1.7765 -0.6977 -8.2533 -0.6543 -730.0314 -918.8290 -359.0542 -0.1653 4.2763 -1.3792 -43.1483 1.5812 -0.2860 -246.4285 -160.6816 -161.7530 -7.4859 2.9715 -1.9308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611141 9.816E-9 5.733E-5 5.1222718,3.9367988,-9.0590706,-0.0238337,2.190394,-3.1906922 C01 [X(H14O7)] 1.3620094 1.9310483 2.6833241 -0.000109215 -0.000042018 0.000007308 -0.000028850 0.000121926 -0.000005926 0.000051830 -0.000043033 0.000028537 -0.000001515 0.000011854 0.000013454 -0.000007421 -0.000032869 -0.000025859 -0.000043538 0.000107406 -0.000029903 -0.000086086 -0.000024071 0.000094130 0.000026446 -0.000057375 -0.000206265 0.000024260 0.000023033 0.000005377 0.000024552 0.000033498 0.000072126 -0.000011927 -0.000011547 -0.000047499 0.000016073 0.000006680 -0.000024983 -0.000015886 -0.000027422 -0.000103730 -0.000028983 -0.000005086 0.000079286 0.000076805 0.000017633 -0.000001157 0.000063128 -0.000057774 -0.000024589 0.000006901 0.000049076 0.000096806 -0.000000188 -0.000073496 -0.000047101 0.000041601 0.000029757 0.000145184 0.000017996 -0.000041596 0.000017100 -0.000015985 0.000015423 -0.000042297 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF29 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; Optimization 7H2O-solo/ CONF29 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/CONF29/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 4 5 5 5 6 7 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 16 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9824 0.965 1.8358 1.788 0.9651 0.9835 0.9651 1.7539 1.7766 0.9772 0.977 1.8531 1.8763 1.8683 0.988 1.7553 1.7619 0.9811 0.9805 0.9873 0.9649 0.9871 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 7 7 4 4 12 12 12 14 6 6 6 10 10 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 10 14 14 19 16 12 17 17 14 15 15 10 17 18 17 18 18 8 20 21 20 21 21 105.0403 96.2084 111.1404 105.1827 102.2642 111.2087 103.6993 94.8289 95.841 165.0141 165.8914 105.31 110.5417 98.4467 97.9573 104.6802 103.3596 91.0933 110.0996 119.4657 100.8288 126.7758 106.5632 98.5685 108.9751 120.9525 95.6533 123.2524 106.2725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 11 7 1 11 5 1 5 11 7 1 11 5 2 6 12 14 15 17 20 2 6 12 14 15 17 20 19 16 13 13 13 16 19 19 16 13 13 13 16 19 4 4 5 2 4 2 3 4 4 5 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.0553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4625 175.4727 171.9573 180.5452 170.6326 178.2273 186.5925 188.9072 186.9675 172.3879 169.9284 175.4047 169.5598 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 2 2 3 3 3 3 3 15 15 15 9 9 9 20 20 20 6 6 6 9 9 9 10 14 8 14 8 8 10 10 7 7 7 7 7 7 4 4 17 17 4 4 4 12 12 12 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 8 8 10 10 13 13 13 13 19 19 19 16 16 16 13 13 13 13 16 16 16 16 16 16 12 14 12 14 8 20 21 8 20 21 10 17 18 10 17 18 2 8 21 2 8 21 19 19 16 16 12 15 12 15 2 20 21 6 17 18 14 15 14 15 6 10 18 6 10 18 -87.2165 13.0112 20.33 120.5577 -124.2517 -26.2399 99.3006 -11.6832 86.3286 -148.131 -133.12 -32.1569 93.5668 -17.8701 83.093 -151.1833 -80.1903 18.7337 144.8426 30.2075 129.1316 -104.7595 43.3062 -53.9158 -55.1655 41.2671 105.6301 0.1005 1.7387 -103.7909 58.9865 -51.2166 -164.8957 61.5743 -49.1333 -169.4863 -127.0028 -21.5754 -13.854 91.5733 29.6734 122.3464 -104.3722 -78.7682 13.9048 147.1862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00031 0.00042 0.00083 0.00089 0.00118 0.00160 0.00246 0.00261 0.00318 0.00395 0.00482 0.00541 0.00577 0.00655 0.00740 0.00828 0.00877 0.00908 0.00970 0.01095 0.01168 0.01224 0.01228 0.01289 0.01318 0.01379 0.01419 0.01602 0.01656 0.01710 0.01736 0.01768 0.01847 0.01983 0.02193 0.03987 0.05042 0.05118 0.05240 0.05293 0.05618 0.06379 0.40751 0.41037 0.41764 0.42435 0.43975 0.44190 0.46123 0.46702 0.47325 0.52641 0.52651 0.52708 0.52744 0.52766 Angle between quadratic step and forces= 72.47 degrees. 1 2 3 0.01250878 0.00011118 0.00000005 0.00028678 0.00004497 0.00004497 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 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 1.85648 1.82351 3.46920 3.37875 1.82374 1.85862 1.82379 3.31446 3.35726 1.84656 1.84631 3.50177 3.54563 3.53059 1.86705 3.31698 3.32958 1.85393 1.85291 1.86572 1.82344 1.86540 1.82353 1.83330 1.67915 1.93977 1.83578 1.78485 1.94096 1.80989 1.65508 1.67274 2.88004 2.89535 1.83801 1.92932 1.71822 1.70968 1.82701 1.80397 1.58988 1.92160 2.08507 1.75979 2.21266 1.85988 1.72034 1.90197 2.11102 1.66947 2.15116 1.85480 3.05529 3.14967 3.06258 3.00122 3.15111 2.97810 3.11065 3.25665 3.29705 3.26320 3.00874 2.96581 3.06139 2.95938 -1.52222 0.22709 0.35483 2.10413 -2.16860 -0.45797 1.73312 -0.20391 1.50672 -2.58537 -2.32338 -0.56124 1.63305 -0.31189 1.45025 -2.63865 -1.39959 0.32696 2.52798 0.52722 2.25377 -1.82840 0.75584 -0.94101 -0.96282 0.72025 1.84359 0.00175 0.03035 -1.81149 1.02951 -0.89390 -2.87797 1.07467 -0.85754 -2.95809 -2.21662 -0.37656 -0.24180 1.59826 0.51790 2.13535 -1.82164 -1.37476 0.24268 2.56888 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00007 -0.00003 0.00006 0.00001 0.00007 0.00001 0.00001 0.00003 0.00001 0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00009 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 0.00105 -0.00120 0.00002 -0.00058 0.00002 -0.00198 0.00548 -0.00046 0.00045 0.00364 0.00826 -0.00403 -0.00014 0.00147 0.00248 -0.00000 0.00017 -0.00023 0.00003 -0.00003 -0.00002 -0.00013 0.00468 -0.01918 0.00056 0.00019 -0.00001 0.00018 -0.00362 -0.00227 -0.00334 0.00869 0.00014 -0.00057 0.00059 -0.00047 -0.00948 -0.00036 -0.00520 0.00607 0.01206 0.00179 -0.01448 -0.00010 -0.00376 0.00200 -0.00500 0.00140 0.00588 0.00097 0.00034 0.00317 -0.00292 -0.00309 -0.00449 0.00187 -0.00490 0.00334 0.00230 -0.00143 0.00228 0.00177 -0.00329 0.00048 -0.00799 -0.01039 -0.00977 -0.01217 0.02799 0.02823 0.02832 0.00876 0.00900 0.00909 -0.00999 -0.00992 0.00744 -0.00905 -0.00898 0.00838 0.01482 0.01144 0.01965 0.01536 0.01198 0.02020 -0.05818 -0.05493 -0.02166 -0.02598 0.00483 0.01472 0.00507 0.01496 0.04495 0.04323 0.03861 0.03657 0.03130 0.03924 0.00162 -0.00073 0.00071 -0.00164 -0.00301 -0.00742 -0.02515 -0.00347 -0.00788 -0.02561 0.00012 0.00011 0.00108 -0.00120 0.00002 -0.00060 0.00002 -0.00200 0.00547 -0.00048 0.00045 0.00363 0.00825 -0.00404 -0.00012 0.00148 0.00250 -0.00001 0.00019 -0.00023 0.00003 -0.00005 -0.00002 -0.00011 0.00468 -0.01918 0.00057 0.00014 0.00001 0.00024 -0.00380 -0.00231 -0.00351 0.00862 0.00013 -0.00060 0.00062 -0.00048 -0.00950 -0.00036 -0.00517 0.00606 0.01197 0.00173 -0.01442 -0.00020 -0.00382 0.00199 -0.00497 0.00142 0.00589 0.00096 0.00030 0.00321 -0.00295 -0.00313 -0.00445 0.00183 -0.00484 0.00339 0.00230 -0.00149 0.00224 0.00175 -0.00331 0.00046 -0.00800 -0.01040 -0.00978 -0.01218 0.02800 0.02823 0.02831 0.00877 0.00899 0.00907 -0.00997 -0.00999 0.00751 -0.00899 -0.00901 0.00849 0.01485 0.01140 0.01964 0.01540 0.01195 0.02019 -0.05824 -0.05490 -0.02150 -0.02601 0.00480 0.01471 0.00499 0.01490 0.04492 0.04321 0.03856 0.03661 0.03135 0.03933 0.00160 -0.00074 0.00067 -0.00166 -0.00302 -0.00743 -0.02513 -0.00347 -0.00788 -0.02558 1.85661 1.82362 3.47028 3.37755 1.82375 1.85802 1.82381 3.31245 3.36274 1.84609 1.84676 3.50540 3.55388 3.52655 1.86693 3.31846 3.33208 1.85392 1.85311 1.86550 1.82346 1.86535 1.82351 1.83318 1.68383 1.92059 1.83636 1.78499 1.94097 1.81014 1.65128 1.67043 2.87653 2.90398 1.83814 1.92872 1.71884 1.70920 1.81752 1.80360 1.58471 1.92766 2.09704 1.76152 2.19824 1.85968 1.71652 1.90397 2.10605 1.67089 2.15705 1.85576 3.05559 3.15287 3.05963 2.99809 3.14665 2.97993 3.10581 3.26005 3.29935 3.26170 3.01098 2.96756 3.05808 2.95984 -1.53021 0.21669 0.34505 2.09195 -2.14060 -0.42975 1.76143 -0.19514 1.51571 -2.57630 -2.33336 -0.57124 1.64056 -0.32088 1.44124 -2.63015 -1.38473 0.33837 2.54763 0.54262 2.26572 -1.80821 0.69759 -0.99591 -0.98432 0.69424 1.84839 0.01646 0.03533 -1.79659 1.07443 -0.85068 -2.83941 1.11128 -0.82618 -2.91876 -2.21501 -0.37730 -0.24113 1.59659 0.51488 2.12792 -1.84677 -1.37824 0.23481 2.54330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000026 0.060062 0.012512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.454569e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.8779425579 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) -0.0178833770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982409 0.000000 0.964961 1.545406 0.000000 4.282424 4.450147 3.984452 0.000000 4.424012 3.686125 4.305399 4.368421 0.000000 4.522873 3.867919 4.466578 3.764818 0.983540 0.000000 4.060571 3.500900 4.658783 4.599395 3.809776 3.306090 0.000000 3.492025 2.777913 4.095532 4.751411 3.308613 3.044494 0.977158 0.000000 4.375501 3.777368 4.048296 4.087120 0.965109 1.547897 4.497420 3.997797 0.000000 4.366464 3.808399 4.791178 4.065515 3.285500 2.602597 0.977025 1.536755 3.960639 0.000000 4.421967 4.511082 4.330431 0.965079 4.431949 3.687889 3.977158 4.301459 4.358266 3.433901 0.000000 3.675107 3.824845 3.738101 1.552755 4.466247 3.803175 3.432185 3.726757 4.478591 3.111334 0.987999 0.000000 2.807353 3.020343 3.297131 3.191643 4.909232 4.425360 2.822174 3.023089 5.095302 3.045439 2.743338 1.761938 0.000000 3.087649 2.987627 3.673813 3.570201 4.466150 3.948649 1.853055 2.166450 4.827299 2.181030 2.993087 2.132015 0.981058 0.000000 1.835820 2.173810 2.362029 3.344565 4.635898 4.336663 3.122592 3.007157 4.735706 3.395542 3.155439 2.222942 0.980518 1.538970 0.000000 5.050018 4.577311 5.130399 3.209587 2.754603 1.776588 2.825916 3.120503 3.188778 1.868309 2.732122 2.981184 3.866035 3.348053 4.177112 0.000000 4.750935 4.463144 4.762387 2.280602 3.232438 2.310103 3.114957 3.448599 3.434449 2.271219 1.755271 2.136959 3.346050 3.053242 3.711496 0.987299 0.000000 6.009166 5.539312 6.062682 3.731649 3.361834 2.402881 3.540084 3.936413 3.778712 2.565197 3.229677 3.658944 4.681522 4.164876 5.077235 0.964921 1.564925 0.000000 2.764051 1.787959 3.190084 5.107705 2.731493 3.039746 2.831485 1.876264 3.222582 3.097189 5.005080 4.475404 3.858622 3.356511 3.344891 4.009055 4.291980 4.890218 0.000000 3.224456 2.306291 3.403083 4.753034 1.753935 2.185524 3.037969 2.204469 2.287460 2.986868 4.717138 4.371629 4.153216 3.660003 3.707681 3.452609 3.814465 4.286062 0.987125 0.000000 3.390707 2.429556 3.818503 6.050263 3.217472 3.696196 3.510931 2.537141 3.734388 3.848188 5.965098 5.438468 4.739580 4.214822 4.194632 4.803888 5.180150 5.630858 0.964973 1.561860 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:2.2095,1.4399,-.9121;2.2088,.5358,-.5278;2.0178,1.3137,-1.8494;-1.9666,1.3196,-1.8528;.0879,-2.4411,-1.0048;-.7052,-2.0061,-.6188;-.0489,-.1721,2.0526;.7481,-.5033,1.5944;.0601,-2.2284,-1.9457;-.7866,-.5682,1.549;-2.2115,1.3467,-.9197;-1.4259,1.7246,-.4547;-.061,2.2143,.5461;-.0709,1.4568,1.1695;.7287,2.0409,-.0086;-1.99,-1.1212,.2313;-2.1715,-.2649,-.2253;-2.8455,-1.545,.3714;2.0171,-1.0288,.3161;1.4016,-1.6,-.2028;2.7832,-1.577,.5253; 1.1492980 1.0966158 0.8040030 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= 3.46D-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 -535.361114086566 -535.361114087 1 5.335124890771e+02 -2.039351563739e+03 5.836092884915e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 2.94D+01 1.27D+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= 1.12D+00 1.47D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.46D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.79D-05 6.38D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.81D-08 1.62D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.42D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.82D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.229 0.482 75.164 0.154 -1.072 75.242 71.850 0.377 68.908 0.088 -1.230 70.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1911.900S Mon Apr 24 15:19:38 2023 -19.12992 -19.12957 -19.12555 -19.12326 -19.12277 -19.11373 -19.11232 -1.02816 -1.02044 -1.01523 -1.00596 -1.00575 -1.00220 -0.98947 -0.54300 -0.54183 -0.53382 -0.53172 -0.52803 -0.51986 -0.51758 -0.43684 -0.41664 -0.41348 -0.40353 -0.39483 -0.38954 -0.37313 -0.32951 -0.32801 -0.32543 -0.32418 -0.32163 -0.31635 -0.31139 0.00525 0.04551 0.05136 0.06317 0.08122 0.08876 0.10910 0.11265 0.11358 0.12970 0.14835 0.14971 0.15776 0.16087 0.16204 0.17072 0.17334 0.18537 0.18892 0.21113 0.21659 0.21912 0.22799 0.23161 0.23553 0.23928 0.25366 0.26952 0.27166 0.27311 0.27464 0.28460 0.29516 0.29648 0.29951 0.30256 0.37099 0.38924 0.41703 0.45963 0.46388 0.48130 0.50206 0.50853 0.51215 0.53782 0.54005 0.57227 0.58342 0.59569 0.60503 0.60951 0.62914 0.63965 0.64894 0.65910 0.94162 0.94405 0.95283 0.96725 0.97248 0.97973 0.99252 0.99506 1.00780 1.03020 1.04030 1.05026 1.05859 1.06430 1.06939 1.08103 1.09201 1.10170 1.11107 1.11189 1.12498 1.22664 1.24195 1.25193 1.25574 1.27787 1.28058 1.28682 1.32997 1.33525 1.35465 1.36311 1.38281 1.39212 1.40689 1.41098 1.43314 1.44777 1.46219 1.50614 1.54751 1.55344 1.56462 1.59161 1.60584 1.61375 1.63584 1.65261 1.68669 1.68952 1.72275 1.72725 1.75898 1.80156 1.81339 1.82496 2.00936 2.02983 2.03626 2.04837 2.05768 2.21742 2.25731 2.29296 2.30548 2.30668 2.34564 2.37278 2.38349 2.44613 2.54328 2.54617 2.57205 2.59688 2.60540 2.67552 2.69107 2.70074 2.74074 2.74637 2.75844 2.78612 2.79245 2.81796 3.07018 3.07639 3.08147 3.08701 3.10046 3.11965 3.12323 3.13791 3.14724 3.15117 3.16471 3.17335 3.17906 3.20922 3.30096 3.30321 3.31117 3.32491 3.33734 3.35453 3.37812 3.68081 3.69010 3.69277 3.71396 3.72850 3.73419 3.77425 3.89494 3.89679 3.90278 3.91819 3.92938 3.93596 3.94329 4.99631 5.00833 5.00960 5.01768 5.03025 5.03575 5.05938 5.34884 5.37575 5.39378 5.40795 5.44023 5.47682 5.48562 5.65099 5.65197 5.65680 5.67184 5.67254 5.73061 5.74308 49.87152 49.89924 49.90261 49.91739 49.92026 49.92838 49.96238 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 -0.717120 0.408953 0.309918 0.312399 -0.724269 0.420334 -0.728988 0.364684 0.312865 0.373994 -0.731699 0.419432 -0.804198 0.373949 0.407149 -0.777089 0.429149 0.346798 -0.769919 0.431512 0.342146 -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 0.001752 0.008930 0.009690 0.000132 -0.023101 -0.001142 0.003739 0.00000 -4.47740150e-02 -2.28709496e+00 -2.74798574e+00 7.72286489e+01 4.81510810e-01 7.51637120e+01 1.53734802e-01 -1.07164929e+00 7.52424500e+01 -11.8996 -5.3796 0.0005 0.0012 0.0018 15.2559 29.8775 38.2043 50.6782 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 29.2466 37.5769 50.4397 64.5960 74.5837 96.1383 169.8263 176.9537 191.3232 193.9561 200.7682 203.6357 226.0131 230.8407 242.1474 247.2112 253.2948 254.0746 262.5971 275.2882 380.8783 400.3797 435.7555 448.1252 468.0509 522.7659 533.5025 599.8708 660.6633 713.4395 719.3632 732.6264 744.3799 788.9931 827.5313 879.0606 1589.8534 1599.9755 1620.8961 1626.9323 1635.4040 1653.5562 1668.3662 3295.5673 3331.4101 3360.6712 3433.5387 3442.6160 3475.6061 3503.5448 3557.2870 3584.5288 3828.2484 3828.4776 3830.5536 3832.4180 3833.2856 4.7383 4.9670 4.8413 6.9838 7.0016 7.2096 2.4442 3.5711 5.7825 6.8367 5.4091 5.0951 1.2039 2.0372 2.2632 2.0036 1.5374 2.5096 1.4717 1.4737 1.0689 1.0526 1.0574 1.0732 1.0813 1.0582 1.0365 1.0528 1.0441 1.0557 1.0591 1.0315 1.0437 1.0453 1.0321 1.0394 1.0764 1.0756 1.0739 1.0710 1.0685 1.0716 1.0700 1.0662 1.0661 1.0649 1.0643 1.0655 1.0552 1.0738 1.0506 1.0838 1.0665 1.0668 1.0671 1.0673 1.0674 0.0024 0.0041 0.0073 0.0172 0.0229 0.0393 0.0415 0.0659 0.1247 0.1515 0.1285 0.1245 0.0362 0.0640 0.0782 0.0721 0.0581 0.0955 0.0598 0.0658 0.0914 0.0994 0.1183 0.1270 0.1396 0.1704 0.1738 0.2232 0.2685 0.3166 0.3229 0.3262 0.3407 0.3834 0.4164 0.4732 1.6031 1.6223 1.6623 1.6702 1.6837 1.7263 1.7547 6.8223 6.9712 7.0862 7.3928 7.4401 7.5104 7.7661 7.8330 8.2048 9.2091 9.2125 9.2249 9.2361 9.2410 1.9920 0.7402 1.2279 2.1941 4.6900 3.3538 17.4831 30.5812 35.3802 24.7199 19.0591 61.8075 219.8962 49.3379 47.6883 143.1942 204.2211 28.3496 95.5014 261.9230 76.7122 55.2486 157.1319 4.7502 71.2813 129.2446 5.3539 91.4474 75.5749 575.9471 783.2590 9.0572 429.7077 305.5104 103.5910 31.8909 281.3797 158.3780 79.4477 59.6564 44.2678 141.0078 155.3188 644.1220 1740.0533 1603.4263 992.1627 407.7436 724.6622 1170.0297 447.8125 1020.8833 274.9416 11.9516 159.0760 120.3198 80.4130 0.18 0.04 0.12 0.13 0.03 0.09 0.34 0.06 0.08 0.03 -0.35 -0.06 -0.10 0.22 -0.17 -0.09 0.08 0.02 0.03 0.05 0.04 0.01 0.02 0.02 -0.21 0.47 -0.11 0.00 0.02 0.12 0.00 -0.19 -0.07 0.01 -0.15 -0.11 -0.01 -0.05 -0.13 0.00 -0.02 -0.08 0.04 -0.02 -0.06 -0.06 -0.06 0.20 -0.07 -0.10 0.13 -0.05 -0.08 0.21 -0.04 -0.01 -0.01 -0.08 0.09 -0.07 -0.10 -0.11 -0.02 0.01 0.19 0.09 -0.05 0.14 -0.03 -0.02 0.33 0.08 0.38 -0.18 -0.09 -0.13 -0.20 0.09 -0.10 -0.15 0.08 0.04 -0.01 -0.01 0.00 0.02 -0.10 -0.22 -0.38 0.05 0.00 0.00 0.03 0.22 -0.09 -0.13 0.14 -0.04 -0.04 -0.01 0.08 0.12 -0.00 0.05 0.08 0.02 0.14 0.14 -0.03 -0.02 0.06 0.06 -0.03 -0.01 -0.07 0.07 0.05 -0.10 0.05 -0.21 -0.11 -0.01 -0.13 -0.07 0.08 -0.21 0.24 0.11 0.16 0.18 0.08 0.08 0.50 0.19 0.10 -0.39 0.14 0.06 -0.02 -0.12 0.14 -0.02 -0.05 0.05 0.03 -0.02 -0.12 0.02 -0.02 -0.13 -0.03 -0.34 0.09 0.02 -0.03 -0.11 -0.23 0.08 0.11 -0.14 0.03 -0.00 -0.02 -0.04 -0.14 -0.00 -0.04 -0.14 0.03 0.01 -0.09 -0.06 0.00 -0.05 -0.11 0.02 0.00 -0.04 -0.02 0.00 0.06 -0.01 -0.09 0.03 -0.03 -0.04 0.01 -0.04 -0.01 0.00 -0.07 0.12 -0.09 -0.07 0.11 0.11 -0.05 0.10 -0.15 0.08 0.14 0.02 -0.20 -0.24 0.05 -0.18 -0.20 -0.02 0.29 -0.03 -0.04 0.21 -0.01 0.06 -0.07 -0.21 -0.02 0.22 0.02 -0.03 -0.05 0.18 -0.03 0.06 0.10 0.01 0.25 -0.02 -0.01 0.28 0.01 0.00 0.17 -0.02 0.19 -0.12 -0.03 0.15 -0.10 0.03 0.19 -0.11 0.04 -0.17 -0.12 0.02 -0.09 -0.15 -0.04 -0.17 -0.08 0.10 0.18 0.06 -0.21 0.09 0.08 -0.16 0.03 0.03 -0.18 -0.01 -0.01 0.19 0.03 0.02 0.03 -0.04 -0.08 -0.00 -0.23 -0.01 -0.03 -0.22 0.00 -0.02 0.03 -0.01 0.02 -0.22 -0.05 -0.01 0.11 -0.08 0.22 0.15 -0.07 0.14 0.23 0.00 0.02 0.15 -0.03 -0.02 0.21 -0.02 -0.01 -0.16 -0.21 -0.07 -0.06 -0.13 0.03 -0.20 -0.16 -0.17 -0.14 0.22 0.04 -0.08 0.17 0.03 -0.17 0.23 0.19 0.11 0.06 -0.08 -0.00 0.05 -0.09 0.13 0.10 -0.09 -0.12 0.12 -0.08 -0.00 -0.15 -0.11 0.05 -0.05 -0.12 -0.02 -0.07 0.33 -0.04 -0.01 0.26 0.02 -0.18 -0.12 -0.02 0.02 0.25 -0.09 0.10 -0.07 -0.04 0.00 -0.08 -0.01 -0.22 -0.07 0.03 -0.16 -0.00 0.03 -0.18 -0.04 0.24 0.12 0.02 0.16 0.08 -0.03 0.28 0.07 0.05 -0.25 0.15 -0.01 -0.16 0.09 -0.04 -0.18 0.24 -0.02 0.02 0.06 -0.06 0.06 0.09 -0.01 0.01 -0.00 -0.05 0.04 0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.00 -0.03 0.22 -0.01 -0.07 0.14 0.01 -0.23 0.04 0.05 0.00 0.13 -0.02 0.07 -0.01 0.02 -0.03 -0.03 -0.00 0.01 -0.04 -0.02 0.05 0.04 -0.06 0.01 -0.05 0.06 0.02 -0.05 -0.03 -0.03 -0.02 -0.02 -0.02 -0.05 -0.06 -0.17 -0.10 0.00 0.12 -0.04 -0.04 0.09 -0.38 -0.13 0.75 0.08 0.07 -0.10 0.11 0.09 -0.06 -0.10 0.03 -0.05 0.06 -0.09 -0.02 0.03 -0.11 -0.11 0.07 -0.13 -0.03 -0.16 -0.02 -0.16 -0.13 -0.04 -0.09 -0.00 0.02 -0.08 -0.14 -0.01 -0.22 -0.03 0.04 -0.05 -0.05 0.02 -0.02 -0.03 -0.02 0.11 -0.05 -0.10 0.01 -0.03 0.06 0.11 0.04 0.08 0.19 -0.04 0.03 0.12 0.04 0.22 0.64 0.08 -0.03 0.07 0.15 -0.06 0.04 -0.02 -0.07 0.33 0.26 -0.07 -0.15 0.11 -0.05 -0.09 -0.08 -0.09 -0.08 -0.09 0.03 -0.14 -0.02 0.01 0.01 -0.02 -0.00 0.01 0.02 0.03 0.18 0.03 0.04 0.19 -0.02 -0.01 0.01 0.04 0.02 0.17 -0.19 -0.01 -0.16 -0.27 0.03 -0.09 -0.06 0.20 0.25 -0.07 0.16 0.19 -0.07 0.22 0.25 -0.06 -0.09 -0.05 -0.09 -0.13 -0.08 -0.03 -0.22 -0.24 0.07 -0.05 -0.05 0.00 0.00 -0.02 0.16 -0.05 -0.33 -0.12 0.12 0.03 0.00 0.12 0.02 0.06 0.09 -0.01 -0.06 -0.04 -0.06 0.03 -0.14 -0.14 0.04 -0.20 -0.08 0.03 -0.26 0.20 0.01 -0.12 0.07 0.04 0.06 -0.09 0.01 -0.12 0.13 -0.03 0.10 -0.06 0.00 0.12 -0.14 0.15 0.26 -0.21 0.08 0.36 -0.13 0.12 0.10 -0.21 -0.18 -0.07 0.08 -0.10 -0.06 0.11 -0.23 0.04 0.12 0.10 -0.02 0.09 0.17 -0.06 0.08 0.06 -0.02 0.26 -0.01 0.20 -0.07 0.11 0.20 -0.10 -0.28 0.22 -0.02 0.04 0.14 0.04 -0.13 -0.10 -0.09 -0.09 -0.05 -0.07 -0.02 0.24 0.13 0.01 0.09 0.29 -0.09 0.00 -0.07 0.02 0.11 0.19 0.08 0.03 0.06 0.11 -0.05 0.09 -0.04 -0.20 -0.02 0.02 -0.18 0.01 0.00 -0.10 0.01 -0.10 -0.05 -0.09 -0.00 -0.01 -0.06 -0.13 -0.06 -0.33 0.21 -0.13 0.09 0.15 -0.05 0.11 0.22 -0.19 -0.09 -0.03 -0.13 0.09 -0.12 -0.15 0.08 0.03 -0.09 0.07 0.14 0.08 -0.05 0.18 -0.08 -0.08 0.13 -0.22 -0.04 0.08 0.15 -0.04 0.06 0.08 -0.03 0.16 0.04 -0.05 0.05 0.02 0.12 -0.01 0.21 -0.09 0.02 0.04 -0.00 0.02 -0.14 0.05 0.01 -0.16 0.03 0.01 -0.13 0.04 -0.21 -0.13 0.12 -0.15 -0.13 0.13 -0.25 -0.03 0.15 -0.05 0.13 -0.05 0.04 0.04 -0.07 0.21 0.37 -0.37 -0.02 -0.02 -0.04 -0.01 -0.01 -0.03 0.92 -0.10 -0.22 0.14 -0.07 0.06 -0.01 -0.02 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.03 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.04 -0.01 0.03 -0.00 0.02 0.09 -0.07 0.01 0.03 -0.00 -0.00 0.01 -0.16 0.01 -0.10 -0.02 0.02 -0.01 0.01 0.04 0.01 -0.04 0.05 -0.00 0.02 0.02 0.01 0.03 0.00 0.02 0.07 0.06 -0.05 0.04 -0.02 0.01 -0.10 0.00 0.08 -0.22 -0.05 0.07 -0.03 -0.12 0.02 -0.08 -0.05 -0.05 -0.08 -0.02 -0.07 0.08 -0.03 -0.06 0.14 -0.05 0.08 -0.11 -0.11 -0.07 0.14 -0.02 -0.15 -0.01 -0.07 0.02 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.04 -0.01 -0.02 0.02 0.07 0.02 -0.02 0.05 -0.06 -0.03 0.07 -0.03 -0.03 0.17 0.20 -0.01 0.08 0.15 0.07 0.08 0.08 0.40 0.37 -0.57 -0.07 0.08 -0.01 -0.09 0.06 -0.05 0.36 0.11 -0.10 -0.15 0.35 -0.12 -0.07 0.01 0.05 -0.05 -0.02 0.15 -0.01 0.00 -0.07 0.03 -0.07 0.06 0.07 0.47 0.15 0.02 -0.04 -0.09 -0.05 0.05 -0.09 -0.05 0.01 -0.07 0.12 -0.02 0.04 0.11 -0.09 -0.04 0.06 -0.01 -0.05 0.09 -0.11 0.02 0.03 -0.17 -0.05 0.12 -0.16 0.05 -0.05 -0.05 0.07 -0.08 -0.04 0.10 0.16 0.07 -0.37 0.08 0.03 -0.05 -0.07 0.02 -0.06 -0.20 0.10 0.00 0.02 0.14 0.04 0.07 -0.02 0.04 0.05 -0.07 0.06 0.01 -0.04 0.00 0.02 -0.05 0.03 0.42 0.64 0.17 0.02 -0.04 -0.01 0.08 0.02 0.06 0.08 0.04 0.06 -0.14 0.02 -0.06 -0.07 0.04 -0.04 -0.07 0.12 0.01 -0.03 0.01 0.01 0.05 0.03 0.01 -0.07 0.11 0.05 -0.08 -0.09 -0.00 -0.12 -0.13 0.07 0.10 0.04 -0.33 0.00 -0.07 0.03 0.04 -0.07 0.03 -0.03 -0.07 0.04 -0.32 0.71 -0.12 -0.07 -0.06 -0.02 -0.02 -0.07 0.09 -0.00 -0.01 0.01 -0.01 0.06 -0.06 0.05 0.40 0.07 -0.01 0.02 0.00 0.03 -0.06 -0.00 0.02 -0.02 -0.02 -0.02 0.00 0.01 -0.05 0.03 0.03 -0.01 -0.04 0.03 -0.01 0.02 0.01 0.07 -0.05 -0.15 -0.03 0.06 -0.03 0.07 0.10 -0.04 0.08 0.00 0.06 -0.03 0.08 0.29 -0.05 0.03 0.02 -0.02 -0.01 -0.07 0.10 0.12 -0.02 -0.04 -0.36 0.01 0.06 -0.05 -0.00 0.05 -0.02 -0.07 0.02 0.05 0.04 0.01 0.04 0.03 0.48 0.48 0.11 0.01 0.14 -0.02 -0.09 -0.13 -0.01 -0.09 -0.11 -0.05 0.14 -0.03 0.06 0.11 -0.03 0.06 0.10 -0.08 0.02 -0.08 0.13 -0.08 -0.11 0.15 -0.06 -0.09 0.24 0.19 -0.02 -0.03 -0.06 -0.05 -0.11 0.07 -0.07 -0.03 0.10 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.11 0.02 -0.04 -0.28 0.61 -0.11 0.10 0.05 -0.00 0.02 -0.04 -0.06 0.02 0.01 0.02 0.01 -0.04 0.04 -0.17 -0.46 -0.11 0.01 0.07 -0.02 0.02 -0.07 -0.01 0.01 -0.04 -0.02 0.01 -0.00 0.01 0.04 -0.01 0.01 -0.01 0.02 -0.01 -0.05 0.02 0.00 -0.01 -0.03 -0.12 -0.10 0.22 0.31 -0.05 -0.07 0.02 -0.05 0.04 -0.10 -0.04 -0.11 -0.14 0.00 -0.01 0.00 0.05 -0.01 0.01 -0.03 -0.03 0.01 0.10 -0.10 0.02 -0.04 0.03 0.02 -0.12 -0.11 0.01 0.01 0.01 0.04 0.06 0.08 0.08 -0.02 0.10 0.04 0.08 0.05 -0.11 0.01 0.05 -0.00 0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.03 0.03 -0.02 -0.02 0.00 0.03 -0.10 -0.10 -0.03 -0.05 0.02 -0.03 0.33 0.83 0.02 0.02 -0.02 -0.07 0.07 0.03 -0.13 -0.13 0.14 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.10 -0.02 -0.04 0.01 0.01 -0.17 0.23 -0.52 -0.00 -0.00 -0.01 0.06 0.03 0.08 0.64 -0.24 -0.07 0.06 -0.04 -0.07 0.02 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.14 -0.03 0.07 0.08 -0.16 0.06 0.02 0.02 -0.00 -0.14 0.08 0.11 -0.07 -0.13 -0.06 0.01 -0.02 0.01 -0.19 -0.19 -0.38 0.03 0.50 -0.07 -0.04 0.01 -0.01 -0.02 0.03 0.00 0.01 0.13 -0.06 0.00 0.00 0.01 -0.04 0.05 -0.11 0.03 -0.12 -0.03 -0.04 0.05 0.04 0.01 0.00 0.00 0.04 -0.03 -0.03 -0.01 -0.00 -0.00 -0.05 0.04 0.05 0.04 -0.04 0.07 0.00 -0.01 -0.01 -0.08 -0.02 0.02 0.04 -0.04 0.12 -0.01 -0.02 -0.00 0.24 -0.35 0.08 0.22 0.38 0.22 -0.01 -0.03 0.01 0.01 -0.15 -0.30 0.05 0.36 -0.06 -0.28 -0.16 -0.06 0.01 -0.00 -0.00 -0.07 -0.13 -0.02 -0.00 0.00 -0.02 0.06 0.06 0.06 -0.02 -0.01 -0.00 0.07 -0.20 0.04 0.00 0.01 0.01 0.10 0.09 -0.24 -0.00 0.01 0.01 -0.17 -0.02 -0.02 0.06 -0.06 0.12 0.01 -0.01 0.01 0.33 0.09 0.07 -0.18 0.30 -0.18 0.02 0.02 0.03 -0.17 0.21 0.04 -0.13 -0.24 -0.11 0.00 -0.02 0.01 0.03 -0.14 -0.28 -0.03 0.35 -0.03 0.31 0.15 0.08 0.02 -0.02 -0.01 0.06 -0.07 0.13 0.00 -0.01 -0.00 0.10 0.07 0.13 -0.16 0.07 0.01 0.11 0.06 -0.23 -0.01 -0.01 -0.00 -0.12 -0.07 0.26 -0.00 0.01 -0.02 0.01 0.12 0.11 -0.03 -0.13 -0.03 -0.01 0.03 0.00 -0.27 -0.08 -0.10 0.15 -0.30 0.02 0.01 0.02 0.02 -0.16 0.21 0.00 -0.15 -0.25 -0.10 0.01 -0.00 0.01 -0.01 -0.02 -0.04 -0.07 0.07 0.01 0.48 0.20 0.11 -0.01 0.01 0.00 -0.10 -0.03 -0.13 -0.00 0.00 -0.01 -0.07 -0.06 -0.08 0.13 -0.07 -0.02 -0.08 -0.03 0.13 -0.04 -0.02 -0.02 -0.33 0.12 0.36 0.02 0.00 -0.01 0.05 0.00 -0.01 -0.08 -0.07 -0.14 0.01 -0.02 0.02 0.36 0.02 -0.05 -0.20 0.36 -0.11 0.01 0.00 0.00 0.01 -0.03 0.03 0.03 0.04 -0.00 0.00 0.01 -0.00 -0.04 0.04 0.08 -0.01 -0.10 0.01 0.06 0.04 0.01 0.01 0.01 -0.00 0.02 0.01 0.02 -0.03 0.00 0.00 0.34 0.32 0.42 -0.06 -0.04 -0.01 0.40 -0.38 -0.33 -0.00 -0.01 -0.00 -0.06 0.07 0.04 0.01 0.00 0.00 -0.08 -0.06 -0.07 -0.01 -0.02 -0.02 -0.01 0.00 0.01 0.08 0.03 0.03 -0.05 0.04 -0.09 -0.02 -0.02 -0.03 0.05 -0.20 0.09 0.04 0.15 0.18 0.00 -0.03 0.01 -0.27 -0.05 -0.06 -0.02 0.14 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.33 0.27 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.34 -0.31 -0.35 0.02 0.59 -0.11 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.03 0.03 -0.08 -0.07 0.11 0.00 0.00 -0.00 -0.04 0.01 0.02 0.01 -0.02 0.00 -0.08 -0.10 -0.01 -0.00 0.01 0.00 -0.08 -0.10 -0.05 -0.00 -0.02 0.00 0.04 -0.12 0.15 0.03 -0.03 -0.01 0.03 0.53 -0.47 -0.01 0.02 0.00 0.11 -0.17 -0.04 -0.02 -0.02 -0.00 0.27 0.23 0.29 0.01 0.03 0.02 0.00 -0.02 0.03 0.21 -0.07 -0.15 -0.11 0.13 -0.20 -0.00 0.00 -0.01 -0.00 -0.05 0.05 0.01 0.04 0.06 -0.00 -0.00 -0.00 -0.27 0.03 0.06 0.05 -0.03 -0.01 0.07 0.01 0.02 0.00 0.01 -0.00 -0.09 -0.14 -0.03 -0.01 -0.02 0.02 -0.00 0.62 -0.43 -0.01 -0.01 -0.01 0.01 -0.05 0.00 -0.01 0.01 0.00 0.05 -0.19 0.06 -0.00 -0.02 -0.01 0.15 -0.00 0.00 0.20 0.36 0.17 0.00 0.01 0.01 0.02 -0.05 -0.10 -0.00 0.01 -0.02 0.02 -0.01 0.01 -0.09 0.03 0.09 0.00 -0.06 -0.08 0.01 -0.00 0.01 -0.07 -0.01 -0.01 -0.08 0.05 0.02 -0.12 -0.05 -0.03 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.03 -0.01 0.29 -0.22 -0.02 0.00 -0.00 -0.01 0.34 -0.24 0.02 -0.01 0.00 -0.13 0.45 -0.13 0.01 -0.00 0.03 0.04 -0.21 -0.22 -0.34 -0.10 -0.43 -0.00 -0.01 0.00 -0.02 0.05 0.11 0.02 -0.06 -0.03 0.01 -0.00 0.00 -0.04 0.01 0.04 0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.18 -0.03 -0.05 0.02 0.03 -0.01 0.03 0.06 -0.00 -0.02 -0.03 -0.00 0.40 0.64 0.12 -0.01 -0.01 0.01 0.03 0.15 -0.05 0.05 0.04 0.01 0.04 0.10 -0.14 -0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.01 -0.01 -0.01 0.11 0.02 0.03 0.13 0.20 0.12 -0.01 -0.03 -0.00 0.10 0.10 0.20 -0.08 0.12 0.01 -0.01 -0.00 0.02 0.14 0.13 -0.31 -0.03 -0.05 -0.05 -0.02 0.00 -0.01 0.17 0.00 -0.01 0.07 -0.05 -0.02 0.11 0.01 0.04 0.00 0.01 0.00 -0.10 -0.14 -0.03 0.02 -0.00 0.01 -0.01 -0.08 0.02 0.01 -0.01 -0.00 -0.02 0.30 -0.18 0.00 -0.01 0.01 -0.17 0.36 -0.01 0.00 -0.01 -0.02 -0.41 -0.18 -0.23 0.36 0.13 0.45 -0.00 0.00 0.01 -0.02 -0.06 -0.10 0.02 -0.06 -0.02 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.03 0.04 0.00 -0.03 -0.01 0.01 0.80 -0.08 -0.17 -0.04 0.03 0.01 -0.02 -0.04 0.00 -0.00 0.01 0.00 -0.10 -0.14 -0.05 -0.01 -0.00 0.01 0.01 0.13 -0.06 0.03 -0.00 0.00 0.02 -0.06 0.01 -0.00 0.01 0.00 0.10 -0.20 0.01 -0.01 0.01 0.01 0.17 -0.14 -0.16 -0.08 0.17 -0.15 0.00 0.01 0.01 0.01 -0.10 -0.20 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.07 -0.05 -0.05 0.08 0.12 -0.04 -0.01 -0.00 0.00 0.23 -0.02 -0.04 0.01 -0.02 0.00 -0.01 0.13 -0.02 0.01 0.01 -0.00 -0.12 -0.23 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.00 -0.08 0.01 -0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 -0.10 0.17 0.00 -0.01 -0.02 -0.01 0.27 0.17 0.22 0.10 0.15 0.09 0.01 -0.00 -0.02 -0.09 0.34 0.65 0.04 -0.07 -0.04 -0.00 0.00 -0.01 -0.09 -0.09 0.21 0.03 0.05 -0.01 -0.00 0.00 0.00 0.13 0.00 -0.01 -0.01 -0.05 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 0.26 0.33 0.12 0.01 -0.00 -0.00 -0.03 -0.03 -0.04 -0.13 -0.07 -0.03 -0.06 0.06 0.04 -0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.05 -0.10 -0.03 0.05 0.03 0.01 0.02 -0.02 -0.39 -0.23 0.72 -0.01 -0.03 -0.08 -0.00 -0.00 0.00 0.05 -0.01 -0.01 0.00 -0.00 -0.00 -0.09 -0.13 -0.01 -0.00 -0.00 -0.00 0.02 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.02 0.02 -0.01 -0.00 0.01 -0.23 0.15 0.02 -0.01 0.01 -0.19 0.59 -0.13 -0.01 -0.03 -0.01 0.33 0.23 0.30 0.04 0.10 0.03 -0.01 0.01 0.01 -0.00 -0.21 -0.42 0.04 -0.06 0.09 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.06 0.09 0.23 0.01 0.22 -0.03 -0.03 -0.01 -0.01 0.02 -0.02 0.01 -0.04 0.11 -0.22 0.00 -0.00 -0.01 0.05 0.04 0.05 -0.18 0.11 0.03 -0.06 0.04 0.05 0.00 0.00 -0.00 -0.02 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.01 0.00 -0.20 -0.05 -0.00 -0.08 0.13 -0.07 0.01 -0.05 -0.01 -0.43 0.48 -0.04 0.22 0.39 0.25 -0.00 -0.01 -0.01 0.04 0.06 0.16 0.01 0.15 -0.02 0.13 0.06 0.03 -0.01 0.01 -0.01 0.06 -0.08 0.25 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.20 -0.11 -0.04 0.01 -0.00 -0.02 -0.02 -0.00 0.01 0.09 -0.02 -0.15 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.01 0.61 0.15 -0.00 0.22 -0.40 0.22 0.01 -0.02 -0.00 -0.18 0.19 -0.02 0.09 0.16 0.10 -0.01 -0.04 -0.03 0.12 0.22 0.53 0.02 0.47 -0.07 -0.14 -0.06 -0.04 -0.02 0.02 -0.02 0.09 -0.13 0.34 0.00 -0.00 -0.00 0.01 0.00 0.01 0.26 -0.15 -0.04 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.10 -0.01 0.18 0.00 -0.00 -0.00 -0.06 0.02 0.02 -0.01 0.05 -0.03 0.02 -0.00 0.00 -0.20 -0.04 0.01 -0.07 0.13 -0.07 -0.00 0.01 0.00 0.10 -0.14 0.03 -0.06 -0.10 -0.07 0.00 0.03 0.02 -0.07 -0.15 -0.35 -0.01 -0.31 0.05 -0.19 -0.09 -0.05 -0.03 0.02 -0.02 0.13 -0.16 0.46 0.00 -0.01 -0.01 0.08 0.07 0.09 0.35 -0.20 -0.06 -0.09 0.06 0.08 0.02 0.01 -0.01 -0.13 -0.02 0.24 -0.00 0.00 -0.00 0.04 -0.02 -0.03 0.02 -0.03 0.04 0.01 -0.00 0.00 -0.15 -0.02 0.02 -0.05 0.09 -0.05 0.01 -0.02 -0.00 -0.18 0.21 -0.04 0.09 0.16 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.46 -0.21 -0.12 0.01 -0.01 0.01 -0.06 0.07 -0.20 -0.00 0.01 0.01 -0.09 -0.08 -0.10 -0.15 0.09 0.03 0.10 -0.06 -0.10 0.04 0.02 -0.03 -0.30 -0.09 0.60 0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.03 -0.01 0.03 -0.02 0.01 -0.00 0.28 0.06 -0.01 0.09 -0.17 0.09 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.04 0.00 0.03 -0.01 -0.06 -0.03 -0.02 0.01 -0.00 0.01 -0.04 0.03 -0.11 0.00 -0.04 -0.05 0.39 0.34 0.43 -0.08 0.05 0.01 -0.43 0.30 0.40 0.00 0.00 -0.00 -0.04 -0.02 0.08 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 0.14 0.03 -0.00 0.05 -0.09 0.06 -0.01 0.01 0.00 0.10 -0.10 -0.01 -0.05 -0.07 -0.04 -0.00 -0.00 -0.01 -0.01 0.04 0.09 0.02 0.06 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.05 -0.00 0.59 -0.25 -0.29 0.14 -0.57 0.37 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 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.01 -0.00 -0.00 -0.12 0.07 0.06 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.02 0.59 0.29 0.36 -0.00 0.01 0.00 -0.01 -0.10 0.08 0.10 -0.01 -0.07 0.01 -0.03 0.02 -0.11 0.51 -0.27 -0.04 -0.03 0.01 0.01 0.01 0.00 -0.09 -0.08 -0.07 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.17 -0.07 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.01 0.23 -0.12 -0.11 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.00 -0.01 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.19 0.10 0.12 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.03 -0.03 -0.03 0.56 0.52 0.47 -0.07 0.03 -0.03 -0.00 -0.01 0.00 -0.00 0.08 -0.04 0.00 -0.00 0.01 0.01 0.01 0.03 0.01 -0.01 -0.00 -0.15 0.08 0.08 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.03 -0.02 -0.02 0.03 0.01 0.01 -0.43 -0.22 -0.27 0.01 -0.01 -0.00 0.01 0.08 -0.07 -0.11 0.02 0.08 0.01 -0.04 0.02 -0.13 0.65 -0.35 -0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.13 0.12 0.11 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.38 0.17 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.04 0.02 0.02 0.67 -0.36 -0.34 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.08 -0.09 -0.05 -0.06 0.01 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.10 -0.02 -0.07 0.00 -0.01 0.01 -0.04 0.21 -0.12 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.09 -0.08 -0.08 0.02 -0.01 0.01 -0.00 -0.05 0.02 -0.01 0.71 -0.32 0.01 -0.01 0.09 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.30 -0.16 -0.15 -0.00 0.01 0.01 0.13 -0.05 -0.07 -0.01 -0.00 0.03 -0.07 -0.03 -0.04 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.02 0.00 -0.02 0.00 -0.09 0.07 -0.27 0.05 0.19 0.00 -0.00 0.00 -0.01 0.06 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.18 -0.16 -0.15 0.02 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 -0.02 -0.00 0.00 0.00 0.08 -0.04 -0.04 0.00 -0.01 -0.01 -0.19 0.07 0.10 -0.00 -0.00 0.01 0.17 0.08 0.11 -0.01 -0.00 -0.00 0.16 0.08 0.10 0.01 -0.04 0.03 0.03 0.65 -0.58 -0.22 0.02 0.18 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.36 -0.16 0.00 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.00 -0.00 -0.01 -0.04 0.01 0.02 -0.00 -0.00 0.00 0.08 0.04 0.05 0.00 0.00 0.00 -0.07 -0.04 -0.05 -0.04 -0.00 0.04 -0.01 0.19 -0.15 0.70 -0.13 -0.50 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 0.03 -0.00 0.03 0.04 0.56 -0.21 -0.28 0.00 0.00 -0.01 -0.51 -0.25 -0.31 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.02 0.02 0.01 0.27 -0.23 0.05 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.06 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.04 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.03 -0.03 -0.07 -0.00 -0.00 0.57 -0.24 -0.32 -0.00 -0.00 0.01 0.53 0.29 0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.06 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.17 0.03 0.70 0.00 0.01 -0.04 -0.04 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.13 0.61 0.00 0.00 0.00 0.01 -0.00 -0.04 0.04 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.23 -0.12 0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.08 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 0.16 -0.02 -0.65 0.00 0.01 -0.05 -0.05 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.15 0.71 -0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.10 -0.07 0.03 -0.01 -0.00 -0.06 -0.00 -0.07 0.01 0.19 0.10 0.92 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.02 0.01 -0.00 0.01 0.02 0.01 0.23 -0.16 0.07 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.05 -0.04 0.01 0.18 0.00 0.00 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.18 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.01 -0.03 0.05 -0.03 0.84 0.43 -0.15 -0.01 0.00 -0.00 0.00 0.00 0.00 0.10 -0.07 0.03 0.00 -0.00 0.02 0.00 0.04 -0.01 -0.06 -0.03 -0.29 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.03 -0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.05 0.02 -0.05 0.03 -0.02 0.02 0.05 0.03 0.75 -0.51 0.21 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 1570.29871 1645.73707 2244.69449 0.99998 -0.0067 0.00111 0.00671 0.99995 -0.00793 -0.00106 0.00794 0.99997 asymmetric 1 0.05516 0.05263 0.03859 1.14930 1.09662 0.80400 447813.9 42.08 54.06 72.57 92.94 107.31 138.32 244.34 254.60 275.27 279.06 288.86 292.99 325.18 332.13 348.40 355.68 364.43 365.56 377.82 396.08 548.00 576.06 626.95 644.75 673.42 752.14 767.59 863.08 950.55 1026.48 1035.00 1054.09 1071.00 1135.19 1190.63 1264.77 2287.44 2302.01 2332.11 2340.79 2352.98 2379.10 2400.41 4741.59 4793.16 4835.26 4940.10 4953.16 5000.62 5040.82 5118.14 5157.34 5508.00 5508.33 5511.31 5513.99 5515.24 0.170563 0.188440 0.189384 0.125753 -535.190551 -535.172674 -535.171730 -535.235361 118.248 59.653 133.924 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.140 116.470 53.691 63.375 1 0.593 1.984 5.880 2 0.594 1.982 5.383 3 0.595 1.977 4.800 4 0.597 1.971 4.312 5 0.599 1.966 4.029 6 0.603 1.952 3.531 7 0.625 1.880 2.437 8 0.628 1.871 2.360 9 0.634 1.852 2.215 10 0.635 1.848 2.190 11 0.638 1.839 2.126 12 0.639 1.835 2.100 13 0.650 1.801 1.910 14 0.653 1.794 1.872 15 0.658 1.776 1.787 16 0.661 1.767 1.750 17 0.664 1.757 1.708 18 0.665 1.756 1.702 19 0.670 1.741 1.644 20 0.677 1.719 1.563 21 0.751 1.511 1.036 22 0.766 1.469 0.961 23 0.796 1.392 0.840 24 0.807 1.365 0.801 25 0.825 1.321 0.743 26 0.878 1.200 0.604 27 0.888 1.176 0.579 28 0.958 1.032 0.450 0.143796e-57 -57.842253 -133.186709 0.408648e+21 20.611350 47.459387 0.299750e-71 -71.523240 -164.688347 1 0.707954e+01 0.850005 1.957209 2 0.550714e+01 0.740926 1.706045 3 0.409824e+01 0.612597 1.410557 4 0.319506e+01 0.504479 1.161606 5 0.276348e+01 0.441456 1.016490 6 0.213627e+01 0.329657 0.759063 7 0.118673e+01 0.074350 0.171198 8 0.113623e+01 0.055466 0.127715 9 0.104558e+01 0.019357 0.044571 10 0.103039e+01 0.013000 0.029933 11 0.992869e+00 -0.003108 -0.007157 12 0.977803e+00 -0.009748 -0.022447 13 0.872954e+00 -0.059009 -0.135872 14 0.852907e+00 -0.069098 -0.159105 15 0.808962e+00 -0.092072 -0.212004 16 0.790531e+00 -0.102081 -0.235050 17 0.769322e+00 -0.113892 -0.262246 18 0.766673e+00 -0.115390 -0.265695 19 0.738707e+00 -0.131528 -0.302854 20 0.700125e+00 -0.154824 -0.356496 21 0.474415e+00 -0.323842 -0.745674 22 0.445044e+00 -0.351597 -0.809582 23 0.398052e+00 -0.400060 -0.921173 24 0.383258e+00 -0.416509 -0.959046 25 0.360966e+00 -0.442533 -1.018971 26 0.307985e+00 -0.511471 -1.177706 27 0.298792e+00 -0.524631 -1.208007 28 0.248952e+00 -0.603884 -1.390493 0.851848e+07 6.930362 15.957749 1 0.759717e+01 0.880652 2.027776 2 0.602979e+01 0.780302 1.796712 3 0.462863e+01 0.665452 1.532260 4 0.373395e+01 0.572168 1.317466 5 0.330835e+01 0.519611 1.196448 6 0.269401e+01 0.430399 0.991030 7 0.178776e+01 0.252308 0.580961 8 0.174138e+01 0.240893 0.554676 9 0.165898e+01 0.219841 0.506203 10 0.164529e+01 0.216243 0.497918 11 0.161166e+01 0.207273 0.477265 12 0.159823e+01 0.203638 0.468894 13 0.150601e+01 0.177827 0.409461 14 0.148866e+01 0.172796 0.397877 15 0.145101e+01 0.161670 0.372260 16 0.143538e+01 0.156967 0.361431 17 0.141753e+01 0.151531 0.348914 18 0.141531e+01 0.150851 0.347347 19 0.139201e+01 0.143643 0.330751 20 0.136033e+01 0.133646 0.307731 21 0.118925e+01 0.075274 0.173325 22 0.116938e+01 0.067954 0.156470 23 0.113910e+01 0.056561 0.130236 24 0.112999e+01 0.053074 0.122208 25 0.111668e+01 0.047930 0.110362 26 0.108724e+01 0.036327 0.083645 27 0.108247e+01 0.034418 0.079250 28 0.105855e+01 0.024711 0.056899 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.862175e+06 5.935596 13.667214 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1138 -5.8132 -6.9847 9.0880 -42.2547 -62.2101 -44.2040 -0.3610 0.6174 -4.1875 7.3016 -12.6538 5.3522 -0.3610 0.6174 -4.1875 -4.2852 -24.2435 -62.8210 0.1016 -56.9791 8.3817 1.7764 -0.6977 -8.2533 -0.6543 -730.0318 -918.8290 -359.0542 -0.1653 4.2763 -1.3791 -43.1482 1.5813 -0.2858 -246.4285 -160.6817 -161.7530 -7.4859 2.9715 -1.9309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611141 8.719E-9 5.732E-5 0.1705633 0.1884401 -535.172674 -535.1717298 -535.2353612 5.1222737,3.9367979,-9.0590716,-0.0238326,2.1904022,-3.1907001 C01 [X(H14O7)] 1.3620102 1.9310479 2.6833218 -0.8916405 0.0558286 0.2001064 0.0655144 -1.0996508 0.0937857 0.2171115 0.0886983 -0.8518063 0.6167543 0.0673512 -0.3085145 0.0732117 0.4426912 -0.1448862 -0.2737966 -0.1347459 0.6953174 0.3651694 -0.0341335 -0.0198922 -0.046604 0.4030883 -0.0351625 -0.068716 -0.0650777 0.3256966 0.4050331 -0.0144778 -0.0252287 -0.0601286 0.2869397 0.0121384 -0.0028453 0.0488898 0.3999338 -0.7578584 0.1361356 -0.1635053 0.1125893 -1.0706783 -0.0261712 -0.1635553 -0.029929 -1.0445754 0.3687742 -0.1219444 -0.040488 -0.1499418 0.9334876 0.1771043 -0.0366162 0.1635929 0.4719945 -1.0808837 0.0449 0.0983114 0.0461456 -1.0102561 0.0989091 0.1026811 0.1212374 -1.0049309 0.4112769 -0.0852517 -0.0486075 -0.0462958 0.8066734 0.0738613 -0.0325457 0.0318791 0.3917357 0.2781146 -0.0406397 0.0113884 0.0160894 0.3894983 -0.0010497 0.0282544 0.0061032 0.4326829 0.6824556 -0.0480407 0.1930073 -0.0891947 0.3876541 -0.0994114 0.1735442 -0.0611055 0.5420799 -1.1680921 0.0691709 0.003681 0.0816164 -0.6527269 0.0492021 -0.0133637 0.0167004 -1.1451768 0.8478296 -0.1384219 0.327311 -0.1162109 0.3742918 -0.047539 0.3205125 -0.0687976 0.6569887 -1.1172487 -0.0277645 -0.0923841 -0.0233992 -1.1050013 0.1152176 -0.0786192 0.111895 -1.0697528 0.6084159 0.1068461 -0.213129 0.1505413 0.4231982 -0.1428611 -0.223987 -0.1090357 0.6729068 0.3851375 -0.014707 0.0215349 -0.0783114 0.9166613 0.0608005 0.0153989 0.0364414 0.4025241 -1.0019826 -0.0750046 0.1205333 -0.0490551 -0.9662955 -0.0805751 0.0866352 -0.0572436 -1.1088837 0.6382759 0.1190431 -0.340465 0.1412447 0.3822193 -0.0946703 -0.3495895 -0.0668429 0.834218 0.3388873 0.0844363 -0.0270639 0.0439159 0.361079 0.0376338 0.0133825 0.0080996 0.3908444 -1.0028231 -0.0385107 -0.0936408 -0.0451775 -1.026514 0.1232445 -0.1324834 0.1459913 -1.0347551 0.6924554 -0.0715213 0.3890572 -0.0724493 0.4382078 -0.1435549 0.3546406 -0.1305512 0.7180123 0.3819492 0.0267061 0.0079882 0.0458996 0.3854327 -0.0260158 0.0639571 -0.0561994 0.324946 76.3775739|-0.6360445|76.0576145|-0.0837413|-1.4108615|75.1996225 -0.000109156 -0.000042003 0.000007466 -0.000028750 0.000121977 -0.000006061 0.000051699 -0.000043078 0.000028489 -0.000001515 0.000011856 0.000013452 -0.000007687 -0.000032772 -0.000025674 -0.000043451 0.000107070 -0.000030044 -0.000086126 -0.000024136 0.000094083 0.000026433 -0.000057298 -0.000206252 0.000024456 0.000023214 0.000005346 0.000024600 0.000033485 0.000072167 -0.000011907 -0.000011544 -0.000047508 0.000016069 0.000006678 -0.000024993 -0.000015899 -0.000027423 -0.000103703 -0.000028962 -0.000005082 0.000079261 0.000076801 0.000017626 -0.000001170 0.000063208 -0.000057772 -0.000024597 0.000006813 0.000049053 0.000096908 -0.000000206 -0.000073423 -0.000047160 0.000041616 0.000029787 0.000145408 0.000017827 -0.000041553 0.000016901 -0.000015862 0.000015342 -0.000042318 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; 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/ CONF29 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 35 386.8779425579 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) -0.0178833770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982409 0.000000 0.964961 1.545406 0.000000 4.282424 4.450147 3.984452 0.000000 4.424012 3.686125 4.305399 4.368421 0.000000 4.522873 3.867919 4.466578 3.764818 0.983540 0.000000 4.060571 3.500900 4.658783 4.599395 3.809776 3.306090 0.000000 3.492025 2.777913 4.095532 4.751411 3.308613 3.044494 0.977158 0.000000 4.375501 3.777368 4.048296 4.087120 0.965109 1.547897 4.497420 3.997797 0.000000 4.366464 3.808399 4.791178 4.065515 3.285500 2.602597 0.977025 1.536755 3.960639 0.000000 4.421967 4.511082 4.330431 0.965079 4.431949 3.687889 3.977158 4.301459 4.358266 3.433901 0.000000 3.675107 3.824845 3.738101 1.552755 4.466247 3.803175 3.432185 3.726757 4.478591 3.111334 0.987999 0.000000 2.807353 3.020343 3.297131 3.191643 4.909232 4.425360 2.822174 3.023089 5.095302 3.045439 2.743338 1.761938 0.000000 3.087649 2.987627 3.673813 3.570201 4.466150 3.948649 1.853055 2.166450 4.827299 2.181030 2.993087 2.132015 0.981058 0.000000 1.835820 2.173810 2.362029 3.344565 4.635898 4.336663 3.122592 3.007157 4.735706 3.395542 3.155439 2.222942 0.980518 1.538970 0.000000 5.050018 4.577311 5.130399 3.209587 2.754603 1.776588 2.825916 3.120503 3.188778 1.868309 2.732122 2.981184 3.866035 3.348053 4.177112 0.000000 4.750935 4.463144 4.762387 2.280602 3.232438 2.310103 3.114957 3.448599 3.434449 2.271219 1.755271 2.136959 3.346050 3.053242 3.711496 0.987299 0.000000 6.009166 5.539312 6.062682 3.731649 3.361834 2.402881 3.540084 3.936413 3.778712 2.565197 3.229677 3.658944 4.681522 4.164876 5.077235 0.964921 1.564925 0.000000 2.764051 1.787959 3.190084 5.107705 2.731493 3.039746 2.831485 1.876264 3.222582 3.097189 5.005080 4.475404 3.858622 3.356511 3.344891 4.009055 4.291980 4.890218 0.000000 3.224456 2.306291 3.403083 4.753034 1.753935 2.185524 3.037969 2.204469 2.287460 2.986868 4.717138 4.371629 4.153216 3.660003 3.707681 3.452609 3.814465 4.286062 0.987125 0.000000 3.390707 2.429556 3.818503 6.050263 3.217472 3.696196 3.510931 2.537141 3.734388 3.848188 5.965098 5.438468 4.739580 4.214822 4.194632 4.803888 5.180150 5.630858 0.964973 1.561860 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:2.2095,1.4399,-.9121;2.2088,.5358,-.5278;2.0178,1.3137,-1.8494;-1.9666,1.3196,-1.8528;.0879,-2.4411,-1.0048;-.7052,-2.0061,-.6188;-.0489,-.1721,2.0526;.7481,-.5033,1.5944;.0601,-2.2284,-1.9457;-.7866,-.5682,1.549;-2.2115,1.3467,-.9197;-1.4259,1.7246,-.4547;-.061,2.2143,.5461;-.0709,1.4568,1.1695;.7287,2.0409,-.0086;-1.99,-1.1212,.2313;-2.1715,-.2649,-.2253;-2.8455,-1.545,.3714;2.0171,-1.0288,.3161;1.4016,-1.6,-.2028;2.7832,-1.577,.5253; 1.1492980 1.0966158 0.8040030 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= 3.46D-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 -535.361114086563 -535.361114086554 0.000000000009 -535.361114087 2 5.335124939072e+02 -2.039351572734e+03 5.836092926570e+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. PT64.400S Mon Apr 24 15:19:47 2023 -19.12993 -19.12957 -19.12555 -19.12326 -19.12277 -19.11373 -19.11232 -1.02816 -1.02044 -1.01523 -1.00596 -1.00575 -1.00220 -0.98947 -0.54300 -0.54183 -0.53382 -0.53172 -0.52803 -0.51986 -0.51758 -0.43684 -0.41664 -0.41348 -0.40353 -0.39483 -0.38954 -0.37313 -0.32951 -0.32801 -0.32543 -0.32418 -0.32163 -0.31635 -0.31139 0.00525 0.04551 0.05136 0.06317 0.08122 0.08876 0.10910 0.11265 0.11358 0.12970 0.14835 0.14971 0.15776 0.16087 0.16204 0.17072 0.17334 0.18537 0.18892 0.21113 0.21659 0.21912 0.22799 0.23161 0.23553 0.23928 0.25366 0.26952 0.27166 0.27311 0.27464 0.28460 0.29516 0.29648 0.29951 0.30256 0.37099 0.38924 0.41703 0.45963 0.46388 0.48130 0.50206 0.50853 0.51215 0.53782 0.54005 0.57227 0.58342 0.59569 0.60503 0.60951 0.62914 0.63965 0.64894 0.65910 0.94162 0.94405 0.95283 0.96725 0.97248 0.97973 0.99252 0.99506 1.00780 1.03020 1.04030 1.05026 1.05859 1.06430 1.06939 1.08103 1.09201 1.10170 1.11107 1.11189 1.12498 1.22664 1.24195 1.25193 1.25574 1.27787 1.28058 1.28682 1.32997 1.33525 1.35465 1.36311 1.38281 1.39212 1.40689 1.41098 1.43314 1.44777 1.46219 1.50614 1.54751 1.55344 1.56462 1.59161 1.60584 1.61375 1.63584 1.65261 1.68669 1.68952 1.72275 1.72725 1.75898 1.80156 1.81339 1.82496 2.00936 2.02983 2.03626 2.04837 2.05768 2.21742 2.25730 2.29296 2.30548 2.30668 2.34564 2.37278 2.38349 2.44613 2.54328 2.54617 2.57205 2.59688 2.60540 2.67552 2.69107 2.70074 2.74074 2.74637 2.75844 2.78612 2.79245 2.81796 3.07018 3.07639 3.08147 3.08701 3.10046 3.11965 3.12323 3.13791 3.14724 3.15117 3.16471 3.17335 3.17906 3.20922 3.30096 3.30321 3.31117 3.32491 3.33733 3.35453 3.37812 3.68081 3.69010 3.69277 3.71396 3.72850 3.73419 3.77425 3.89494 3.89679 3.90278 3.91819 3.92938 3.93596 3.94329 4.99631 5.00833 5.00960 5.01768 5.03025 5.03575 5.05938 5.34884 5.37575 5.39378 5.40795 5.44023 5.47682 5.48562 5.65099 5.65197 5.65679 5.67184 5.67254 5.73061 5.74308 49.87152 49.89924 49.90261 49.91739 49.92026 49.92838 49.96238 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 -0.717120 0.408953 0.309918 0.312399 -0.724268 0.420334 -0.728988 0.364684 0.312864 0.373994 -0.731699 0.419432 -0.804198 0.373949 0.407149 -0.777089 0.429149 0.346799 -0.769919 0.431512 0.342146 -0.00000 -0.1138 -5.8132 -6.9847 9.0880 -42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875 7.3016 -12.6538 5.3522 -0.3610 0.6174 -4.1875 -4.2852 -24.2435 -62.8210 0.1016 -56.9791 8.3817 1.7764 -0.6977 -8.2533 -0.6543 -730.0315 -918.8290 -359.0542 -0.1653 4.2763 -1.3792 -43.1483 1.5812 -0.2859 -246.4285 -160.6816 -161.7530 -7.4859 2.9715 -1.9308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611141 RMSD=8.572e-09 Dipole=1.3620098,1.931048,2.6833232 Quadrupole=5.1222729,3.9367984,-9.0590713,-0.0238332,2.1903966,-3.1906949 PG=C01 [X(H14O7)] 0 -0.2110908754 2.0971969601 -1.811324442 0 -0.7808303222 1.9341296245 -1.0277848626 0 0.5617420084 2.5610684391 -1.4667918237 0 2.9040575451 -0.481075064 -0.4015304873 0 -0.1125065308 0.8919563675 2.4442077474 0 0.2009005041 -0.0004389262 2.1744711884 0 -1.6046370757 -1.3737559378 -0.2305794111 0 -1.8339229196 -0.4418473312 -0.0466981351 0 0.6731026268 1.4522141446 2.4250896212 0 -0.9198285279 -1.5792735232 0.4352872839 0 2.3594538536 -1.2666551478 -0.5343792272 0 1.6696198713 -0.9982449356 -1.1887696682 0 0.2747821517 -0.6397893335 -2.2038368718 0 -0.4221032802 -0.9760238299 -1.6007019819 0 0.1713155719 0.3337220805 -2.1491973356 0 0.5971171829 -1.6061207474 1.5255775644 0 1.3127877891 -1.5317186487 0.8495309607 0 0.8617567735 -2.3102280373 2.1299538947 0 -1.7885113404 1.3922623803 0.3461721074 0 -1.2187897471 1.3059517847 1.1476605672 0 -2.5659255199 1.8941784872 0.6198136604 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; 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/ CONF29 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 35 386.8779425579 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) -0.0178833770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982409 0.000000 0.964961 1.545406 0.000000 4.282424 4.450147 3.984452 0.000000 4.424012 3.686125 4.305399 4.368421 0.000000 4.522873 3.867919 4.466578 3.764818 0.983540 0.000000 4.060571 3.500900 4.658783 4.599395 3.809776 3.306090 0.000000 3.492025 2.777913 4.095532 4.751411 3.308613 3.044494 0.977158 0.000000 4.375501 3.777368 4.048296 4.087120 0.965109 1.547897 4.497420 3.997797 0.000000 4.366464 3.808399 4.791178 4.065515 3.285500 2.602597 0.977025 1.536755 3.960639 0.000000 4.421967 4.511082 4.330431 0.965079 4.431949 3.687889 3.977158 4.301459 4.358266 3.433901 0.000000 3.675107 3.824845 3.738101 1.552755 4.466247 3.803175 3.432185 3.726757 4.478591 3.111334 0.987999 0.000000 2.807353 3.020343 3.297131 3.191643 4.909232 4.425360 2.822174 3.023089 5.095302 3.045439 2.743338 1.761938 0.000000 3.087649 2.987627 3.673813 3.570201 4.466150 3.948649 1.853055 2.166450 4.827299 2.181030 2.993087 2.132015 0.981058 0.000000 1.835820 2.173810 2.362029 3.344565 4.635898 4.336663 3.122592 3.007157 4.735706 3.395542 3.155439 2.222942 0.980518 1.538970 0.000000 5.050018 4.577311 5.130399 3.209587 2.754603 1.776588 2.825916 3.120503 3.188778 1.868309 2.732122 2.981184 3.866035 3.348053 4.177112 0.000000 4.750935 4.463144 4.762387 2.280602 3.232438 2.310103 3.114957 3.448599 3.434449 2.271219 1.755271 2.136959 3.346050 3.053242 3.711496 0.987299 0.000000 6.009166 5.539312 6.062682 3.731649 3.361834 2.402881 3.540084 3.936413 3.778712 2.565197 3.229677 3.658944 4.681522 4.164876 5.077235 0.964921 1.564925 0.000000 2.764051 1.787959 3.190084 5.107705 2.731493 3.039746 2.831485 1.876264 3.222582 3.097189 5.005080 4.475404 3.858622 3.356511 3.344891 4.009055 4.291980 4.890218 0.000000 3.224456 2.306291 3.403083 4.753034 1.753935 2.185524 3.037969 2.204469 2.287460 2.986868 4.717138 4.371629 4.153216 3.660003 3.707681 3.452609 3.814465 4.286062 0.987125 0.000000 3.390707 2.429556 3.818503 6.050263 3.217472 3.696196 3.510931 2.537141 3.734388 3.848188 5.965098 5.438468 4.739580 4.214822 4.194632 4.803888 5.180150 5.630858 0.964973 1.561860 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:2.2095,1.4399,-.9121;2.2088,.5358,-.5278;2.0178,1.3137,-1.8494;-1.9666,1.3196,-1.8528;.0879,-2.4411,-1.0048;-.7052,-2.0061,-.6188;-.0489,-.1721,2.0526;.7481,-.5033,1.5944;.0601,-2.2284,-1.9457;-.7866,-.5682,1.549;-2.2115,1.3467,-.9197;-1.4259,1.7246,-.4547;-.061,2.2143,.5461;-.0709,1.4568,1.1695;.7287,2.0409,-.0086;-1.99,-1.1212,.2313;-2.1715,-.2649,-.2253;-2.8455,-1.545,.3714;2.0171,-1.0288,.3161;1.4016,-1.6,-.2028;2.7832,-1.577,.5253; 1.1492980 1.0966158 0.8040030 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= 3.46D-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 -535.361114086563 -535.361114086549 0.000000000014 -535.361114087 2 5.335124939072e+02 -2.039351572734e+03 5.836092926570e+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 7.7571 159.83 0.0175 0.000 35 36 0.69398 -535.076047365 2 Singlet-A 7.8535 157.87 0.0262 0.000 33 36 0.17097 34 36 0.66583 3 Singlet-A 7.9711 155.54 0.0964 0.000 31 36 0.10558 32 36 0.10499 33 36 0.64183 34 36 -0.18253 4 Singlet-A 8.0086 154.81 0.0505 0.000 31 36 0.42365 31 38 -0.10079 32 36 0.51173 33 36 -0.13851 5 Singlet-A 8.0451 154.11 0.0310 0.000 31 36 0.52359 32 36 -0.42966 32 37 -0.10856 32 38 -0.10292 6 Singlet-A 8.1333 152.44 0.1327 0.000 30 36 0.67468 30 37 -0.12217 7 Singlet-A 8.1632 151.88 0.1323 0.000 29 36 0.67748 29 37 0.11172 8 Singlet-A 8.9439 138.62 0.0051 0.000 35 37 0.68709 9 Singlet-A 9.0389 137.17 0.0075 0.000 33 37 0.18792 34 37 0.32209 34 38 -0.22152 35 38 0.50254 10 Singlet-A 9.0556 136.91 0.0218 0.000 32 37 0.10419 34 37 0.55207 35 38 -0.34647 11 Singlet-A 9.1502 135.50 0.0141 0.000 28 36 -0.12932 32 37 -0.14487 33 36 0.11140 33 37 0.49747 33 38 -0.21584 33 40 0.10117 34 37 -0.18799 34 38 -0.10475 35 38 -0.23454 12 Singlet-A 9.1875 134.95 0.0130 0.000 29 36 0.10154 29 37 -0.32042 30 37 -0.16773 32 36 -0.10847 32 37 0.47656 34 37 -0.11692 34 38 -0.17741 13 Singlet-A 9.1974 134.80 0.0281 0.000 30 36 0.13561 30 37 0.44897 30 38 0.16505 30 40 -0.10792 30 41 0.10219 31 37 0.20614 32 37 0.13379 33 37 0.15659 33 38 0.18915 34 38 0.16906 14 Singlet-A 9.2204 134.47 0.0588 0.000 28 36 -0.12588 29 37 -0.23757 31 37 0.32341 32 37 -0.25458 32 38 -0.27168 32 40 -0.13103 33 38 0.23008 34 37 0.10663 34 38 -0.13605 35 38 -0.10211 15 Singlet-A 9.2601 133.89 0.0399 0.000 29 37 -0.15386 30 37 -0.16116 33 38 -0.11201 34 38 0.29405 34 39 0.17780 35 39 0.50575 35 41 -0.11693 16 Singlet-A 9.2800 133.60 0.0204 0.000 29 37 -0.14440 30 37 -0.14268 33 37 0.13196 33 38 -0.10360 34 38 0.47128 34 39 -0.13247 35 38 0.14281 35 39 -0.35853 17 Singlet-A 9.3011 133.30 0.0202 0.000 28 36 -0.27121 29 37 0.38083 30 37 -0.19864 31 37 0.21525 32 37 0.22396 33 37 0.13959 33 38 0.23253 34 38 0.11697 18 Singlet-A 9.3265 132.94 0.0245 0.000 28 36 0.21661 29 38 0.11049 30 37 -0.11287 31 37 0.36751 31 38 0.31706 31 39 -0.16330 32 38 0.28188 33 38 -0.15472 19 Singlet-A 9.3386 132.76 0.0100 0.000 29 37 -0.13425 30 37 -0.15467 31 37 -0.30509 31 38 0.20990 31 39 -0.16364 32 38 0.12475 33 37 0.23423 33 38 0.39077 20 Singlet-A 9.3851 132.11 0.0487 0.000 28 36 -0.12670 30 37 0.12567 31 37 -0.17633 31 38 0.42916 32 37 0.16805 32 38 -0.28990 32 39 -0.14718 33 37 -0.12497 33 38 -0.14042 34 39 -0.15287 PT1790.300S Mon Apr 24 15:23:31 2023 -19.12993 -19.12957 -19.12555 -19.12326 -19.12277 -19.11373 -19.11232 -1.02816 -1.02044 -1.01523 -1.00596 -1.00575 -1.00220 -0.98947 -0.54300 -0.54183 -0.53382 -0.53172 -0.52803 -0.51986 -0.51758 -0.43684 -0.41664 -0.41348 -0.40353 -0.39483 -0.38954 -0.37313 -0.32951 -0.32801 -0.32543 -0.32418 -0.32163 -0.31635 -0.31139 0.00525 0.04551 0.05136 0.06317 0.08122 0.08876 0.10910 0.11265 0.11358 0.12970 0.14835 0.14971 0.15776 0.16087 0.16204 0.17072 0.17334 0.18537 0.18892 0.21113 0.21659 0.21912 0.22799 0.23161 0.23553 0.23928 0.25366 0.26952 0.27166 0.27311 0.27464 0.28460 0.29516 0.29648 0.29951 0.30256 0.37099 0.38924 0.41703 0.45963 0.46388 0.48130 0.50206 0.50853 0.51215 0.53782 0.54005 0.57227 0.58342 0.59569 0.60503 0.60951 0.62914 0.63965 0.64894 0.65910 0.94162 0.94405 0.95283 0.96725 0.97248 0.97973 0.99252 0.99506 1.00780 1.03020 1.04030 1.05026 1.05859 1.06430 1.06939 1.08103 1.09201 1.10170 1.11107 1.11189 1.12498 1.22664 1.24195 1.25193 1.25574 1.27787 1.28058 1.28682 1.32997 1.33525 1.35465 1.36311 1.38281 1.39212 1.40689 1.41098 1.43314 1.44777 1.46219 1.50614 1.54751 1.55344 1.56462 1.59161 1.60584 1.61375 1.63584 1.65261 1.68669 1.68952 1.72275 1.72725 1.75898 1.80156 1.81339 1.82496 2.00936 2.02983 2.03626 2.04837 2.05768 2.21742 2.25730 2.29296 2.30548 2.30668 2.34564 2.37278 2.38349 2.44613 2.54328 2.54617 2.57205 2.59688 2.60540 2.67552 2.69107 2.70074 2.74074 2.74637 2.75844 2.78612 2.79245 2.81796 3.07018 3.07639 3.08147 3.08701 3.10046 3.11965 3.12323 3.13791 3.14724 3.15117 3.16471 3.17335 3.17906 3.20922 3.30096 3.30321 3.31117 3.32491 3.33733 3.35453 3.37812 3.68081 3.69010 3.69277 3.71396 3.72850 3.73419 3.77425 3.89494 3.89679 3.90278 3.91819 3.92938 3.93596 3.94329 4.99631 5.00833 5.00960 5.01768 5.03025 5.03575 5.05938 5.34884 5.37575 5.39378 5.40795 5.44023 5.47682 5.48562 5.65099 5.65197 5.65679 5.67184 5.67254 5.73061 5.74308 49.87152 49.89924 49.90261 49.91739 49.92026 49.92838 49.96238 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 -0.717120 0.408953 0.309918 0.312399 -0.724268 0.420334 -0.728988 0.364684 0.312864 0.373994 -0.731699 0.419432 -0.804198 0.373949 0.407149 -0.777089 0.429149 0.346799 -0.769919 0.431512 0.342146 -0.00000 -0.1138 -5.8132 -6.9847 9.0880 -42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875 7.3016 -12.6538 5.3522 -0.3610 0.6174 -4.1875 -4.2852 -24.2435 -62.8210 0.1016 -56.9791 8.3817 1.7764 -0.6977 -8.2533 -0.6543 -730.0315 -918.8290 -359.0542 -0.1653 4.2763 -1.3792 -43.1483 1.5812 -0.2859 -246.4285 -160.6816 -161.7530 -7.4859 2.9715 -1.9308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611141 RMSD=8.572e-09 PG=C01 [X(H14O7)] 0 -0.2110908754 2.0971969601 -1.811324442 0 -0.7808303222 1.9341296245 -1.0277848626 0 0.5617420084 2.5610684391 -1.4667918237 0 2.9040575451 -0.481075064 -0.4015304873 0 -0.1125065308 0.8919563675 2.4442077474 0 0.2009005041 -0.0004389262 2.1744711884 0 -1.6046370757 -1.3737559378 -0.2305794111 0 -1.8339229196 -0.4418473312 -0.0466981351 0 0.6731026268 1.4522141446 2.4250896212 0 -0.9198285279 -1.5792735232 0.4352872839 0 2.3594538536 -1.2666551478 -0.5343792272 0 1.6696198713 -0.9982449356 -1.1887696682 0 0.2747821517 -0.6397893335 -2.2038368718 0 -0.4221032802 -0.9760238299 -1.6007019819 0 0.1713155719 0.3337220805 -2.1491973356 0 0.5971171829 -1.6061207474 1.5255775644 0 1.3127877891 -1.5317186487 0.8495309607 0 0.8617567735 -2.3102280373 2.1299538947 0 -1.7885113404 1.3922623803 0.3461721074 0 -1.2187897471 1.3059517847 1.1476605672 0 -2.5659255199 1.8941784872 0.6198136604 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:-.2111,2.0972,-1.8113;-.7808,1.9341,-1.0278;.5617,2.5611,-1.4668;2.9041,-.4811,-.4015;-.1125,.892,2.4442;.2009,-.0004,2.1745;-1.6046,-1.3738,-.2306;-1.8339,-.4418,-.0467;.6731,1.4522,2.4251;-.9198,-1.5793,.4353;2.3595,-1.2667,-.5344;1.6696,-.9982,-1.1888;.2748,-.6398,-2.2038;-.4221,-.976,-1.6007;.1713,.3337,-2.1492;.5971,-1.6061,1.5256;1.3128,-1.5317,.8495;.8618,-2.3102,2.13;-1.7885,1.3923,.3462;-1.2188,1.306,1.1477;-2.5659,1.8942,.6198; 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/ CONF29 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 35 386.8779425579 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) -0.0178833770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982409 0.000000 0.964961 1.545406 0.000000 4.282424 4.450147 3.984452 0.000000 4.424012 3.686125 4.305399 4.368421 0.000000 4.522873 3.867919 4.466578 3.764818 0.983540 0.000000 4.060571 3.500900 4.658783 4.599395 3.809776 3.306090 0.000000 3.492025 2.777913 4.095532 4.751411 3.308613 3.044494 0.977158 0.000000 4.375501 3.777368 4.048296 4.087120 0.965109 1.547897 4.497420 3.997797 0.000000 4.366464 3.808399 4.791178 4.065515 3.285500 2.602597 0.977025 1.536755 3.960639 0.000000 4.421967 4.511082 4.330431 0.965079 4.431949 3.687889 3.977158 4.301459 4.358266 3.433901 0.000000 3.675107 3.824845 3.738101 1.552755 4.466247 3.803175 3.432185 3.726757 4.478591 3.111334 0.987999 0.000000 2.807353 3.020343 3.297131 3.191643 4.909232 4.425360 2.822174 3.023089 5.095302 3.045439 2.743338 1.761938 0.000000 3.087649 2.987627 3.673813 3.570201 4.466150 3.948649 1.853055 2.166450 4.827299 2.181030 2.993087 2.132015 0.981058 0.000000 1.835820 2.173810 2.362029 3.344565 4.635898 4.336663 3.122592 3.007157 4.735706 3.395542 3.155439 2.222942 0.980518 1.538970 0.000000 5.050018 4.577311 5.130399 3.209587 2.754603 1.776588 2.825916 3.120503 3.188778 1.868309 2.732122 2.981184 3.866035 3.348053 4.177112 0.000000 4.750935 4.463144 4.762387 2.280602 3.232438 2.310103 3.114957 3.448599 3.434449 2.271219 1.755271 2.136959 3.346050 3.053242 3.711496 0.987299 0.000000 6.009166 5.539312 6.062682 3.731649 3.361834 2.402881 3.540084 3.936413 3.778712 2.565197 3.229677 3.658944 4.681522 4.164876 5.077235 0.964921 1.564925 0.000000 2.764051 1.787959 3.190084 5.107705 2.731493 3.039746 2.831485 1.876264 3.222582 3.097189 5.005080 4.475404 3.858622 3.356511 3.344891 4.009055 4.291980 4.890218 0.000000 3.224456 2.306291 3.403083 4.753034 1.753935 2.185524 3.037969 2.204469 2.287460 2.986868 4.717138 4.371629 4.153216 3.660003 3.707681 3.452609 3.814465 4.286062 0.987125 0.000000 3.390707 2.429556 3.818503 6.050263 3.217472 3.696196 3.510931 2.537141 3.734388 3.848188 5.965098 5.438468 4.739580 4.214822 4.194632 4.803888 5.180150 5.630858 0.964973 1.561860 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:2.2095,1.4399,-.9121;2.2088,.5358,-.5278;2.0178,1.3137,-1.8494;-1.9666,1.3196,-1.8528;.0879,-2.4411,-1.0048;-.7052,-2.0061,-.6188;-.0489,-.1721,2.0526;.7481,-.5033,1.5944;.0601,-2.2284,-1.9457;-.7866,-.5682,1.549;-2.2115,1.3467,-.9197;-1.4259,1.7246,-.4547;-.061,2.2143,.5461;-.0709,1.4568,1.1695;.7287,2.0409,-.0086;-1.99,-1.1212,.2313;-2.1715,-.2649,-.2253;-2.8455,-1.545,.3714;2.0171,-1.0288,.3161;1.4016,-1.6,-.2028;2.7832,-1.577,.5253; 1.1492980 1.0966158 0.8040030 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= 2.37D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366586087120 -535.380103199538 -0.013517112418 -535.380164771265 -0.000061571727 -535.380176671484 -0.000011900219 -535.380183175104 -0.000006503620 -535.380183219507 -0.000000044404 -535.380183234980 -0.000000015473 -535.380183235175 -0.000000000195 -535.380183235 8 5.334641239378e+02 -2.039508038222e+03 5.837950589653e+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. PT522.799S Mon Apr 24 15:24:37 2023 -19.12959 -19.12925 -19.12537 -19.12298 -19.12262 -19.11374 -19.11206 -1.02721 -1.01950 -1.01412 -1.00489 -1.00467 -1.00110 -0.98831 -0.54193 -0.54076 -0.53273 -0.53061 -0.52686 -0.51881 -0.51638 -0.43688 -0.41665 -0.41361 -0.40386 -0.39508 -0.38968 -0.37338 -0.32975 -0.32821 -0.32563 -0.32437 -0.32186 -0.31662 -0.31162 0.00419 0.04383 0.05008 0.06122 0.07941 0.08709 0.10747 0.11202 0.11296 0.12802 0.14716 0.14874 0.15585 0.15906 0.16046 0.16883 0.17177 0.18417 0.18742 0.20880 0.21475 0.21508 0.22441 0.22815 0.23275 0.23366 0.24952 0.26520 0.26900 0.27066 0.27223 0.27868 0.28869 0.29185 0.29614 0.29748 0.35235 0.36488 0.39645 0.43694 0.44986 0.46204 0.47207 0.48469 0.49092 0.49684 0.50678 0.53002 0.53733 0.54833 0.55250 0.56369 0.56403 0.57513 0.59293 0.60262 0.60861 0.62857 0.63570 0.67305 0.67949 0.68904 0.69407 0.71914 0.72675 0.74022 0.74389 0.74981 0.77237 0.79067 0.81194 0.81586 0.83599 0.84673 0.85734 0.86645 0.86914 0.88595 0.89741 0.90451 0.91254 0.91619 0.92317 0.92517 0.93754 0.94216 0.94560 0.97390 0.98466 0.98813 1.00440 1.01085 1.01716 1.03078 1.03464 1.04621 1.05210 1.05846 1.07856 1.08382 1.09312 1.09446 1.09567 1.11263 1.12470 1.14388 1.15410 1.18387 1.18544 1.19588 1.20469 1.21227 1.22438 1.24065 1.24267 1.27313 1.29347 1.31423 1.34568 1.35277 1.35960 1.37102 1.38148 1.39421 1.40873 1.41950 1.44106 1.46222 1.48953 1.49228 1.51521 1.52151 1.53305 1.55459 1.56529 1.57104 1.58242 1.59696 1.63217 1.63566 1.65357 1.70357 1.72516 1.73624 1.78075 1.80683 1.85182 1.86658 1.92975 1.99033 2.01763 2.06701 2.12133 2.16287 2.18428 2.20233 2.21686 2.22808 2.29807 2.31055 2.33112 2.70698 2.70913 2.71818 2.73358 2.73657 2.74216 2.75441 2.77153 2.82721 2.83672 2.86775 2.88186 2.94672 2.96941 3.07058 3.08612 3.12333 3.12973 3.16922 3.18811 3.19560 3.21610 3.22706 3.24879 3.27075 3.28630 3.30504 3.31357 3.32499 3.35509 3.36036 3.38642 3.39667 3.41123 3.42234 3.44354 3.44590 3.45722 3.47196 3.48850 3.49476 3.50611 3.51101 3.52583 3.54908 3.56475 3.58284 3.58556 3.62312 3.79480 3.80322 3.82019 3.83617 3.85033 3.96206 3.97423 4.00060 4.02668 4.03678 4.05063 4.06127 4.10285 4.13487 4.14292 4.17276 4.19047 4.20117 4.20681 4.22659 4.26434 4.30147 4.31232 4.33738 4.35230 4.35412 4.36880 4.39475 4.63711 4.63965 4.64928 4.65322 4.65692 4.76511 4.77162 4.82879 4.83091 4.85170 4.86517 4.88268 4.88997 4.90015 5.01799 5.02245 5.03149 5.05225 5.06137 5.13804 5.14355 5.16620 5.17604 5.19914 5.20917 5.21633 5.23905 5.25526 5.26359 5.27552 5.29270 5.30165 5.32224 5.32930 5.34701 5.36371 5.37124 5.38441 5.39095 5.40108 5.40757 5.40967 5.41489 5.44459 5.45313 5.46463 5.47275 5.53164 5.55610 5.56860 5.58190 5.58593 5.59542 5.59789 5.60366 5.61878 5.62327 5.65164 5.67821 5.69976 5.72996 5.74889 5.76891 5.77466 5.78214 5.84209 5.84547 5.89750 5.91050 5.94050 6.93129 6.94309 6.95836 6.97617 6.98934 6.99956 7.00797 7.01510 7.01766 7.02988 7.07082 7.08681 7.10291 7.15691 14.36364 14.36913 14.37267 14.37959 14.38308 14.38689 14.38999 14.39213 14.39919 14.40051 14.40305 14.41498 14.43431 14.44327 14.44960 14.45687 14.46692 14.47260 14.47720 14.49438 14.51200 14.66557 14.67016 14.67300 14.68032 14.68246 14.68962 14.71167 15.05656 15.05932 15.06054 15.06576 15.07088 15.08429 15.09404 50.00800 50.00984 50.01877 50.03087 50.06030 50.07003 50.07453 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 -0.773337 0.478762 0.285041 0.285862 -0.786425 0.487579 -0.793324 0.392771 0.288349 0.393870 -0.795631 0.499288 -0.861261 0.412872 0.439146 -0.766647 0.482112 0.307220 -0.769754 0.490487 0.303019 -0.00000 -0.1306 -5.5912 -6.6614 8.6979 -41.6691 -60.9810 -43.8421 -0.3551 0.6072 -4.0211 7.1616 -12.1502 4.9886 -0.3551 0.6072 -4.0211 -4.7932 -23.2311 -60.3892 0.4843 -54.9144 8.5792 1.6561 -0.4306 -7.9693 -0.6655 -721.7642 -902.8449 -353.0784 -0.1748 5.6606 -1.1801 -40.6679 1.3822 0.2093 -242.6688 -160.9246 -161.6095 -8.6603 1.6026 -2.0811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801832 RMSD=8.113e-09 Dipole=1.2982639,1.8367407,2.5789658 Quadrupole=4.9063454,3.7901894,-8.6965348,-0.1304187,2.1055722,-3.0953852 PG=C01 [X(H14O7)] 0 -0.2110908754 2.0971969601 -1.811324442 0 -0.7808303222 1.9341296245 -1.0277848626 0 0.5617420084 2.5610684391 -1.4667918237 0 2.9040575451 -0.481075064 -0.4015304873 0 -0.1125065308 0.8919563675 2.4442077474 0 0.2009005041 -0.0004389262 2.1744711884 0 -1.6046370757 -1.3737559378 -0.2305794111 0 -1.8339229196 -0.4418473312 -0.0466981351 0 0.6731026268 1.4522141446 2.4250896212 0 -0.9198285279 -1.5792735232 0.4352872839 0 2.3594538536 -1.2666551478 -0.5343792272 0 1.6696198713 -0.9982449356 -1.1887696682 0 0.2747821517 -0.6397893335 -2.2038368718 0 -0.4221032802 -0.9760238299 -1.6007019819 0 0.1713155719 0.3337220805 -2.1491973356 0 0.5971171829 -1.6061207474 1.5255775644 0 1.3127877891 -1.5317186487 0.8495309607 0 0.8617567735 -2.3102280373 2.1299538947 0 -1.7885113404 1.3922623803 0.3461721074 0 -1.2187897471 1.3059517847 1.1476605672 0 -2.5659255199 1.8941784872 0.6198136604