Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF19 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212845/Gau-4085.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212845/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-solo CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 4 5 6 7 7 9 9 11 13 13 15 16 17 2 3 10 7 9 15 13 17 8 11 10 12 15 14 18 16 17 18 0.9809 0.9576 1.8192 1.7403 1.8491 0.9758 0.9687 0.9583 0.9581 1.01 0.9748 0.9578 1.571 0.9617 1.8125 0.9802 1.7983 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 9 2 2 8 4 4 10 5 5 14 4 4 11 15 6 6 16 1 1 1 2 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 10 10 7 15 8 11 11 10 12 12 14 18 18 11 16 16 17 16 18 18 107.1021 102.2634 126.4763 160.6718 163.4386 130.1524 101.3316 107.515 100.1503 113.6481 105.7623 103.0972 99.3339 110.2338 104.1128 104.2262 104.2482 163.1336 110.9973 105.5249 100.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 1 7 13 1 7 13 10 11 18 10 11 18 9 15 17 9 15 17 6 10 4 6 10 4 -1 -1 -1 -2 -2 -2 172.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9692 167.0839 193.0935 185.4382 176.4967 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 10 2 2 3 3 1 1 15 15 9 9 2 2 8 8 5 5 14 14 4 11 15 15 1 1 1 1 1 1 2 2 4 4 4 4 7 7 7 7 13 13 13 13 15 15 16 16 2 2 9 9 9 9 7 7 9 9 15 15 15 15 15 15 17 17 17 17 16 16 17 17 7 7 4 12 4 12 8 11 10 12 11 16 4 16 4 16 6 16 6 16 17 17 6 18 169.3025 -55.9973 17.4066 -97.9653 137.017 21.6451 172.6838 47.8889 17.6087 129.9213 -31.208 77.7911 10.0952 -97.4861 -128.9629 123.4557 -143.6348 -30.75 -37.774 75.1108 -64.9575 43.942 86.7632 -24.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 299.3455330951 18 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= 204 RedAO= T EigKep= 4.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00121 0.00383 0.00427 0.00551 0.00715 0.00797 0.01323 0.01658 0.01927 0.02244 0.02297 0.03090 0.03473 0.04097 0.04411 0.05484 0.05644 0.06203 0.06303 0.06689 0.07252 0.07460 0.09120 0.09380 0.10149 0.11336 0.12339 0.12354 0.12607 0.14696 0.16483 0.19426 0.23277 0.41614 0.46736 0.50413 0.51572 0.51650 0.52685 0.54555 0.55165 0.55673 0.55985 0.56071 0.56275 0.69511 2.96576 -3.49386622e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85840 1.81666 3.49464 3.35722 3.51370 1.84435 1.83604 1.81526 1.81611 1.90153 1.84471 1.81594 3.06865 1.82824 3.41831 1.84990 3.44691 1.85381 1.87180 1.81367 2.23768 2.72602 2.81958 2.28781 1.78973 1.87818 1.81024 2.20484 1.86179 1.79024 1.75151 1.99542 1.84605 1.83400 1.86234 2.81063 2.24410 1.86729 1.76510 2.88937 2.98009 2.90134 3.35981 3.25830 2.94109 2.81040 -1.06271 0.40482 -1.90781 2.57305 0.26043 3.06630 0.84550 0.22280 2.37129 -0.46151 1.50495 0.19337 -1.72018 -2.27487 2.09477 -3.13847 -0.77686 -1.28996 1.07165 -1.50408 0.45083 2.27642 0.13772 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00005 -0.00018 0.00001 0.00001 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00019 -0.00000 -0.00017 0.00000 0.00001 0.00002 0.00001 0.00017 0.00002 -0.00012 0.00028 0.00003 0.00002 0.00003 0.00005 -0.00062 -0.00007 -0.00001 -0.00010 -0.00034 -0.00010 -0.00003 -0.00000 -0.00002 -0.00018 -0.00004 0.00001 -0.00016 -0.00009 0.00005 0.00019 0.00014 0.00021 -0.00021 -0.00006 0.00016 0.00102 0.00039 0.00126 0.00014 0.00003 -0.00027 -0.00079 0.00020 0.00014 -0.00011 -0.00001 -0.00021 -0.00012 0.00046 0.00018 0.00034 0.00007 0.00006 -0.00007 -0.00029 -0.00012 -0.00001 0.00000 -0.00006 0.00019 0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00011 0.00001 -0.00010 -0.00001 0.00021 0.00002 0.00001 0.00002 0.00006 -0.00009 0.00006 0.00002 0.00005 0.00001 -0.00005 0.00003 0.00004 0.00001 -0.00013 -0.00009 0.00003 0.00002 -0.00005 -0.00006 0.00011 -0.00001 -0.00014 -0.00007 -0.00009 0.00025 -0.00016 -0.00004 -0.00008 -0.00012 -0.00003 0.00003 -0.00004 0.00018 0.00011 0.00008 -0.00001 -0.00008 -0.00004 0.00023 0.00019 -0.00012 -0.00013 -0.00017 -0.00018 -0.00032 -0.00019 -0.00037 -0.00024 -0.00011 -0.00009 0.00033 0.00041 -0.00002 0.00000 -0.00006 0.00024 -0.00014 0.00001 0.00001 0.00000 -0.00000 -0.00006 0.00001 0.00001 0.00030 0.00001 -0.00027 -0.00001 0.00022 0.00003 0.00002 0.00019 0.00008 -0.00021 0.00034 0.00005 0.00007 0.00003 0.00001 -0.00059 -0.00002 -0.00001 -0.00024 -0.00043 -0.00008 -0.00001 -0.00005 -0.00008 -0.00007 -0.00004 -0.00013 -0.00023 -0.00018 0.00030 0.00003 0.00010 0.00013 -0.00034 -0.00008 0.00019 0.00098 0.00057 0.00136 0.00022 0.00003 -0.00035 -0.00083 0.00043 0.00033 -0.00023 -0.00015 -0.00038 -0.00030 0.00014 -0.00000 -0.00003 -0.00017 -0.00005 -0.00016 0.00003 0.00029 1.85838 1.81666 3.49458 3.35746 3.51356 1.84436 1.83606 1.81526 1.81611 1.90147 1.84472 1.81595 3.06895 1.82825 3.41805 1.84989 3.44713 1.85384 1.87182 1.81386 2.23776 2.72581 2.81992 2.28786 1.78980 1.87821 1.81025 2.20425 1.86177 1.79023 1.75128 1.99499 1.84597 1.83399 1.86228 2.81055 2.24403 1.86725 1.76496 2.88913 2.97991 2.90164 3.35984 3.25840 2.94122 2.81006 -1.06279 0.40501 -1.90682 2.57362 0.26179 3.06652 0.84552 0.22244 2.37046 -0.46109 1.50528 0.19314 -1.72032 -2.27525 2.09447 -3.13833 -0.77686 -1.28999 1.07148 -1.50413 0.45067 2.27645 0.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000007 0.001132 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.746839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 11 13 13 15 16 17 2 3 10 7 9 15 13 17 8 11 10 12 15 14 18 16 17 18 0.9834 0.9613 1.8493 1.7766 1.8594 0.976 0.9716 0.9606 0.961 1.0062 0.9762 0.961 1.6239 0.9675 1.8089 0.9789 1.824 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 1 9 2 2 8 4 4 10 5 5 14 4 4 11 15 6 6 16 1 1 1 2 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 10 10 7 15 8 11 11 10 12 12 14 18 18 11 16 16 17 16 18 18 107.2465 103.9158 128.2097 156.1896 161.55 131.0818 102.5439 107.6117 103.7192 126.3282 106.6728 102.5733 100.3544 114.329 105.7709 105.0802 106.7039 161.0372 128.5776 106.988 101.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 1 7 13 1 7 10 11 18 10 11 9 15 17 9 15 6 10 4 6 10 -1 -1 -1 -2 -2 165.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7466 166.2343 192.5028 186.6866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 10 2 2 3 3 1 1 15 15 9 9 2 2 8 8 5 5 14 14 4 11 15 1 1 1 1 1 1 2 2 4 4 4 4 7 7 7 7 13 13 13 13 15 15 16 2 2 9 9 9 9 7 7 9 9 15 15 15 15 15 15 17 17 17 17 16 16 17 7 7 4 12 4 12 8 11 10 12 11 16 4 16 4 16 6 16 6 16 17 17 6 161.024 -60.8888 23.1942 -109.3092 147.4248 14.9214 175.6859 48.4434 12.7653 135.865 -26.4426 86.2272 11.0794 -98.5589 -130.3402 120.0215 -179.8213 -44.5107 -73.9094 61.4012 -86.1777 25.8309 130.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0148875822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3852,-.1033,1.7555;-1.301,-.8179,1.0888;-2.0292,-.3951,2.4013;1.6785,-.4519,.4566;-1.5565,-.0081,-1.239;1.3544,2.1535,-1.4863;-.8549,-1.6623,-.366;-.9604,-2.5849,-.6019;1.3215,.4233,2.0458;.3519,.3292,2.0797;.129,-1.4431,-.4289;1.6544,-.0334,2.8192;-1.6123,.9585,-1.2679;-1.7386,1.1972,-.3449;1.5919,-.8705,-.4205;1.5592,-.116,-1.0454;1.0493,1.3625,-1.933;.0829,1.3355,-1.7867; 0.000000 0.980944 0.000000 0.957583 1.559386 0.000000 3.345869 3.067774 4.187178 0.000000 3.000911 2.477863 3.691182 3.679275 0.000000 4.807049 4.744664 5.749559 3.266143 3.634153 0.000000 2.685606 1.740252 3.262330 2.925730 1.997700 4.549352 0.000000 3.449063 2.469140 3.867396 3.554440 2.720490 5.347246 0.958088 0.000000 2.772621 3.055144 3.467451 1.849115 4.388484 3.933248 3.860481 4.611593 0.000000 1.819170 2.242702 2.509493 2.237111 3.843065 4.129071 3.376953 4.171931 0.974755 0.000000 2.976483 2.176985 3.710300 2.041453 2.357208 3.944023 1.009991 1.587595 3.321114 3.079582 0.000000 3.221011 3.513364 3.724810 2.399497 5.174824 4.838327 4.369773 5.005075 0.957843 1.541059 3.855368 0.000000 3.212524 2.967657 3.933082 3.974017 0.968660 3.205830 2.873325 3.663929 4.458104 3.931997 3.082875 5.325375 0.000000 2.495648 2.511589 3.187742 3.877952 1.511725 3.432744 2.993061 3.869896 3.959626 3.316953 3.235184 4.799805 0.961680 0.000000 3.766511 3.263391 4.615321 0.975750 3.365382 3.215086 2.572282 3.079974 2.798243 3.037796 1.570962 3.346701 3.785550 3.920870 0.000000 4.063784 3.637055 4.983379 1.543661 3.123547 2.321002 2.946248 3.555338 3.146906 3.379637 2.046122 3.866604 3.355998 3.618080 0.980168 0.000000 4.656217 4.405634 5.599326 3.065562 3.024972 0.958309 3.902683 4.625218 4.097203 4.201860 3.313696 4.989739 2.773093 3.212740 2.750995 1.798251 0.000000 4.095484 3.849861 4.999559 3.282230 2.189304 1.541437 3.447475 4.226362 4.129719 4.004256 3.093002 5.055451 1.812522 2.327177 3.001653 2.199067 0.977788 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8569,-1.0476,-.6676;-1.4508,-1.1772,.2158;-2.6419,-1.5952,-.6998;-.3439,1.6596,.588;.9579,-1.7472,.1021;2.2728,1.3199,-1.3369;-.2995,-1.1137,1.5192;-.3893,-1.3762,2.4363;-1.5995,1.7112,-.7685;-1.7905,.7599,-.862;-.0391,-.1379,1.5066;-2.4271,2.1186,-.5107;1.2888,-1.6846,-.8061;.4836,-1.6097,-1.3267;.3321,1.3626,1.226;1.1563,1.3126,.6979;2.3963,.8411,-.5161;2.122,-.0781,-.7055; 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0.000000 0.983423 0.000000 0.961336 1.565847 0.000000 3.392889 3.157990 4.289588 0.000000 2.873078 2.420171 3.531907 3.647932 0.000000 5.296710 5.220539 6.207492 3.710442 3.754202 0.000000 2.705574 1.776566 3.313126 2.988552 2.008567 4.816350 0.000000 3.492517 2.514704 3.959500 3.632784 2.751709 5.545556 0.961047 0.000000 2.790729 3.091883 3.529189 1.859368 4.311024 4.603359 3.886366 4.652917 0.000000 1.849281 2.293841 2.557981 2.295890 3.801611 4.824566 3.436247 4.242253 0.976177 0.000000 2.997509 2.223787 3.772657 2.109733 2.345416 4.229297 1.006246 1.587870 3.355779 3.148970 0.000000 3.333695 3.682649 3.900500 2.549053 5.193749 5.491074 4.572317 5.251817 0.960952 1.553905 4.068342 0.000000 3.001992 2.859474 3.674857 3.857830 0.971592 3.318765 2.866073 3.683435 4.282447 3.794521 3.042234 5.199571 0.000000 2.218752 2.343943 2.870661 3.698226 1.513018 3.749413 2.942195 3.842379 3.709718 3.096802 3.142442 4.574183 0.967464 0.000000 3.787697 3.332030 4.689016 0.975986 3.343342 3.491364 2.617996 3.141749 2.802263 3.086077 1.623860 3.505772 3.698989 3.776147 0.000000 4.108210 3.739134 5.053778 1.551771 3.145729 2.536731 3.021714 3.629885 3.183294 3.470495 2.123447 3.999480 3.323583 3.553111 0.978927 0.000000 4.730834 4.513339 5.649968 3.148655 2.996645 0.960593 3.920841 4.611040 4.273607 4.412205 3.341289 5.192416 2.759308 3.274224 2.768167 1.824028 0.000000 4.086294 3.915606 4.954314 3.297818 2.201786 1.560685 3.509281 4.281239 4.162340 4.087381 3.149901 5.119592 1.808893 2.376979 3.010019 2.231683 0.980994 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9482,-.9134,-.5983;-1.5869,-1.0731,.3022;-2.726,-1.4699,-.6962;-.1458,1.727,.5379;.7123,-1.7845,.0476;2.9835,.8965,-1.2746;-.359,-1.0635,1.5861;-.413,-1.3099,2.5135;-1.4912,1.836,-.7409;-1.8187,.919,-.8111;-.003,-.1234,1.541;-2.2659,2.4034,-.7052;.9371,-1.6882,-.8927;.0819,-1.478,-1.2932;.519,1.3647,1.1537;1.3281,1.2477,.6152;2.5634,.5067,-.5036;2.085,-.2926,-.8113; 1.7106084 1.3880596 1.1389783 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.75777729e+00 -4.99781284e-01 7.00062524e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002450661 0.003775317 -0.001435889 -0.001103595 -0.002638201 -0.001546686 -0.002693497 -0.000629070 0.002452918 0.001152230 0.001280629 0.001413881 -0.000526704 -0.004172875 0.000754707 0.001504509 0.003770375 0.000592633 -0.001899104 0.002669589 -0.000296958 -0.000793745 -0.003051484 -0.000780067 0.001987564 0.000627135 -0.004055690 -0.003276657 -0.000063242 0.001340603 0.000868155 -0.001338955 -0.000450384 0.001622470 -0.000785528 0.003846687 0.001494499 0.001619742 -0.003041670 -0.001390839 0.000896247 0.004177631 0.000673953 -0.001092724 -0.000471240 0.001025843 0.000971059 -0.001120118 0.001860256 -0.003008249 -0.001396737 -0.002955999 0.001170234 0.000016378 0.004177631 0.002046229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842893778756 -458.842894139271 -0.000000360515 -458.842894138052 0.000000001219 -458.842894144601 -0.000000006549 -458.842894144760 -0.000000000160 -458.842894144768 -0.000000000007 -458.842894145 6 4.573773400179e+02 -1.682822705070e+03 4.679730802722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT5900.500S Fri Sep 30 02:15:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.692470 0.374977 0.295041 0.374285 0.323594 0.257740 -0.797007 0.319652 -0.652320 0.388280 0.432161 0.263980 -0.585921 0.281194 -0.716818 0.392615 -0.651773 0.392790 -0.00000 -19.14914 -19.13638 -19.13049 -19.12245 -19.11696 -19.10671 -1.04212 -1.02376 -1.01936 -1.01461 -1.00407 -0.98985 -0.57173 -0.54929 -0.54343 -0.53710 -0.52439 -0.51668 -0.44199 -0.42283 -0.40927 -0.39612 -0.38851 -0.36327 -0.34398 -0.33638 -0.32552 -0.32112 -0.31096 -0.30568 -0.00457 0.03295 0.03789 0.04489 0.07979 0.10173 0.10394 0.11378 0.11886 0.13238 0.14498 0.15695 0.16276 0.17057 0.18098 0.18505 0.19357 0.20261 0.21267 0.21840 0.23065 0.23805 0.23882 0.25397 0.25528 0.26023 0.26896 0.27832 0.28658 0.30828 0.31517 0.34698 0.36116 0.40067 0.42385 0.44826 0.50006 0.50351 0.51227 0.52294 0.53727 0.54216 0.56587 0.57832 0.58903 0.60359 0.61693 0.63542 0.90794 0.92428 0.94197 0.96591 0.97337 0.98070 1.00161 1.00796 1.01426 1.01899 1.02432 1.04836 1.05190 1.05666 1.07206 1.08956 1.10013 1.13028 1.21322 1.22950 1.26457 1.27064 1.27349 1.30420 1.31160 1.31508 1.34489 1.35453 1.37373 1.38378 1.43541 1.44837 1.45445 1.47175 1.50448 1.52622 1.55984 1.60571 1.61224 1.62738 1.63948 1.69038 1.73076 1.74492 1.76463 1.77782 1.82612 1.84694 2.00601 2.01747 2.02197 2.04213 2.07794 2.16325 2.23072 2.28289 2.30485 2.31151 2.33118 2.40852 2.44731 2.45527 2.46464 2.48088 2.56917 2.63546 2.66649 2.68442 2.72803 2.73837 2.75295 2.83589 3.04403 3.07911 3.08992 3.10299 3.12345 3.12875 3.14141 3.15027 3.15505 3.16288 3.18882 3.23493 3.28610 3.30597 3.31715 3.32229 3.34640 3.38631 3.66006 3.67962 3.69333 3.70267 3.73293 3.77326 3.88094 3.89103 3.90073 3.91945 3.92613 3.96165 4.96013 4.97634 4.98311 4.99462 5.00969 5.05326 5.34513 5.36374 5.39364 5.42297 5.42979 5.46346 5.61816 5.63053 5.64738 5.65951 5.67917 5.68935 49.85831 49.87693 49.87819 49.90187 49.92340 49.96068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.690614 0.369569 0.300607 0.363447 0.308423 0.272365 -0.772831 0.319740 -0.648534 0.370268 0.409366 0.274916 -0.578133 0.298068 -0.685748 0.379376 -0.666254 0.375968 0.00000 -1.55706364e+00 -3.15820600e-01 -4.90468465e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9577 -0.8027 -0.1247 4.0402 -32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803 4.5536 -4.0128 -0.5408 3.1655 -2.7978 -6.4803 -36.5842 8.3221 11.5081 -22.5884 8.2887 -19.0611 1.8715 -12.3463 1.8895 -8.7035 -528.2274 -457.2111 -230.6399 26.1035 -15.6897 -4.4485 -28.9838 -22.4024 -36.3795 -122.3590 -127.7619 -130.7482 -21.2159 8.4940 14.3874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8428941 7.313E-9 8.269E-6 -2.9940392,1.987131,1.0069082,5.6007234,-1.8102764,-1.3159468 C01 [X(H12O6)] -0.6919691 -0.4893707 1.3447269 0.000011184 0.000003737 0.000001855 -0.000007021 -0.000001521 0.000009263 -0.000007660 -0.000000658 0.000003930 -0.000008426 0.000007819 -0.000004141 0.000009045 -0.000010550 -0.000006667 0.000005900 0.000008673 -0.000002424 -0.000001930 -0.000000905 -0.000004373 -0.000001993 -0.000008123 -0.000003208 -0.000001320 0.000001667 0.000014429 -0.000008192 -0.000003241 -0.000012584 -0.000003562 0.000005297 -0.000009403 0.000012704 -0.000002293 0.000000353 -0.000015397 0.000011113 -0.000009629 0.000008644 0.000004781 0.000010135 0.000018869 -0.000001923 0.000008830 -0.000002461 -0.000010297 0.000002709 0.000005285 0.000004415 -0.000014980 -0.000013669 -0.000007990 0.000015904 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0201;.1082,1.4221,-1.7166; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF19 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0202;.1082,1.4221,-1.7166; Optimization 6Agua-solo CONF19 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 11 13 13 15 16 17 2 3 10 7 9 15 13 17 8 11 10 12 15 14 18 16 17 18 0.9834 0.9613 1.8493 1.7766 1.8594 0.976 0.9716 0.9606 0.961 1.0062 0.9762 0.961 1.6239 0.9675 1.8089 0.9789 1.824 0.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 9 2 2 8 4 4 10 5 5 14 4 4 11 15 6 6 16 1 1 1 2 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 10 10 7 15 8 11 11 10 12 12 14 18 18 11 16 16 17 16 18 18 107.2465 103.9158 128.2097 156.1896 161.55 131.0818 102.5439 107.6117 103.7192 126.3282 106.6728 102.5733 100.3544 114.329 105.7709 105.0802 106.7039 161.0372 128.5776 106.988 101.1326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 1 7 13 1 7 13 10 11 18 10 11 18 9 15 17 9 15 17 6 10 4 6 10 4 -1 -1 -1 -2 -2 -2 165.5485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.7466 166.2343 192.5028 186.6866 168.5123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 10 2 2 3 3 1 1 15 15 9 9 2 2 8 8 5 5 14 14 4 11 15 15 1 1 1 1 1 1 2 2 4 4 4 4 7 7 7 7 13 13 13 13 15 15 16 16 2 2 9 9 9 9 7 7 9 9 15 15 15 15 15 15 17 17 17 17 16 16 17 17 7 7 4 12 4 12 8 11 10 12 11 16 4 16 4 16 6 16 6 16 17 17 6 18 161.024 -60.8888 23.1942 -109.3092 147.4248 14.9214 175.6859 48.4434 12.7653 135.865 -26.4426 86.2272 11.0794 -98.5589 -130.3402 120.0215 -179.8213 -44.5107 -73.9094 61.4012 -86.1777 25.8309 130.4293 7.8909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00037 0.00116 0.00127 0.00143 0.00207 0.00314 0.00513 0.00702 0.00912 0.00944 0.01084 0.01179 0.01244 0.01375 0.01408 0.01648 0.01818 0.01929 0.01962 0.02080 0.02202 0.02374 0.02439 0.02931 0.03358 0.04091 0.05838 0.06672 0.07638 0.07912 0.08193 0.08683 0.14233 0.36031 0.39273 0.44747 0.46825 0.47878 0.48196 0.48698 0.49470 0.51692 0.54269 0.54370 0.54385 0.54517 1.37674 Angle between quadratic step and forces= 78.51 degrees. 1 2 3 0.00115325 0.00000170 0.00000000 0.00000225 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85840 1.81666 3.49464 3.35722 3.51370 1.84435 1.83604 1.81526 1.81611 1.90153 1.84471 1.81594 3.06865 1.82824 3.41831 1.84990 3.44691 1.85381 1.87180 1.81367 2.23768 2.72602 2.81958 2.28781 1.78973 1.87818 1.81024 2.20484 1.86179 1.79024 1.75151 1.99542 1.84605 1.83400 1.86234 2.81063 2.24410 1.86729 1.76510 2.88937 2.98009 2.90134 3.35981 3.25830 2.94109 2.81040 -1.06271 0.40482 -1.90781 2.57305 0.26043 3.06630 0.84550 0.22280 2.37129 -0.46151 1.50495 0.19337 -1.72018 -2.27487 2.09477 -3.13847 -0.77686 -1.28996 1.07165 -1.50408 0.45083 2.27642 0.13772 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00028 0.00106 -0.00031 0.00003 0.00004 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00056 0.00001 -0.00012 -0.00006 0.00092 0.00004 0.00003 0.00059 0.00059 -0.00064 0.00101 0.00015 -0.00008 -0.00002 -0.00038 -0.00142 0.00010 0.00003 -0.00045 -0.00032 0.00006 0.00009 -0.00021 -0.00054 0.00084 0.00007 -0.00023 -0.00049 -0.00010 0.00038 -0.00061 -0.00004 -0.00023 -0.00068 0.00053 0.00055 0.00251 0.00211 0.00407 -0.00066 -0.00065 -0.00356 -0.00490 0.00425 0.00408 -0.00138 -0.00143 -0.00146 -0.00152 -0.00191 -0.00077 -0.00214 -0.00100 0.00033 0.00035 0.00141 0.00094 -0.00006 0.00001 -0.00028 0.00106 -0.00031 0.00003 0.00004 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00056 0.00001 -0.00012 -0.00006 0.00092 0.00004 0.00003 0.00059 0.00059 -0.00064 0.00101 0.00015 -0.00008 -0.00002 -0.00038 -0.00142 0.00010 0.00003 -0.00045 -0.00032 0.00006 0.00009 -0.00021 -0.00054 0.00084 0.00007 -0.00023 -0.00049 -0.00010 0.00038 -0.00061 -0.00004 -0.00023 -0.00068 0.00053 0.00055 0.00251 0.00211 0.00408 -0.00065 -0.00065 -0.00356 -0.00490 0.00425 0.00408 -0.00138 -0.00143 -0.00146 -0.00152 -0.00191 -0.00077 -0.00214 -0.00100 0.00033 0.00035 0.00141 0.00094 1.85834 1.81668 3.49435 3.35829 3.51339 1.84437 1.83608 1.81527 1.81613 1.90147 1.84472 1.81595 3.06921 1.82825 3.41819 1.84984 3.44783 1.85385 1.87183 1.81427 2.23827 2.72538 2.82059 2.28796 1.78964 1.87816 1.80986 2.20342 1.86189 1.79027 1.75107 1.99509 1.84611 1.83409 1.86213 2.81009 2.24494 1.86736 1.76486 2.88888 2.97999 2.90172 3.35919 3.25825 2.94087 2.80972 -1.06218 0.40536 -1.90529 2.57516 0.26450 3.06564 0.84484 0.21924 2.36640 -0.45726 1.50903 0.19200 -1.72161 -2.27633 2.09325 -3.14038 -0.77763 -1.29210 1.07065 -1.50376 0.45118 2.27784 0.13866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000007 0.005679 0.001154 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.182414e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6440880676 18 18 18 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) -0.0146974320 0.000000 0.983423 0.000000 0.961336 1.565847 0.000000 3.392889 3.157990 4.289588 0.000000 2.873078 2.420171 3.531907 3.647932 0.000000 5.296710 5.220539 6.207492 3.710442 3.754202 0.000000 2.705574 1.776566 3.313126 2.988552 2.008567 4.816350 0.000000 3.492517 2.514704 3.959500 3.632784 2.751709 5.545556 0.961047 0.000000 2.790729 3.091883 3.529189 1.859368 4.311024 4.603359 3.886366 4.652917 0.000000 1.849281 2.293841 2.557981 2.295890 3.801611 4.824566 3.436247 4.242253 0.976177 0.000000 2.997509 2.223787 3.772657 2.109733 2.345416 4.229297 1.006246 1.587870 3.355779 3.148970 0.000000 3.333695 3.682649 3.900500 2.549053 5.193749 5.491074 4.572317 5.251817 0.960952 1.553905 4.068342 0.000000 3.001992 2.859474 3.674857 3.857830 0.971592 3.318765 2.866073 3.683435 4.282447 3.794521 3.042234 5.199571 0.000000 2.218752 2.343943 2.870661 3.698226 1.513018 3.749413 2.942195 3.842379 3.709718 3.096802 3.142442 4.574183 0.967464 0.000000 3.787697 3.332030 4.689016 0.975986 3.343342 3.491364 2.617996 3.141749 2.802263 3.086077 1.623860 3.505772 3.698989 3.776147 0.000000 4.108210 3.739134 5.053778 1.551771 3.145729 2.536731 3.021714 3.629885 3.183294 3.470495 2.123447 3.999480 3.323583 3.553111 0.978927 0.000000 4.730834 4.513339 5.649968 3.148655 2.996645 0.960593 3.920841 4.611040 4.273607 4.412205 3.341289 5.192416 2.759308 3.274224 2.768167 1.824028 0.000000 4.086294 3.915606 4.954314 3.297818 2.201786 1.560685 3.509281 4.281239 4.162340 4.087381 3.149901 5.119592 1.808893 2.376979 3.010019 2.231683 0.980994 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9482,-.9134,-.5983;-1.5869,-1.0731,.3022;-2.726,-1.4699,-.6962;-.1458,1.727,.5379;.7123,-1.7845,.0476;2.9835,.8965,-1.2746;-.359,-1.0635,1.5861;-.413,-1.3099,2.5135;-1.4912,1.836,-.7409;-1.8187,.919,-.8111;-.003,-.1234,1.541;-2.2659,2.4034,-.7052;.9371,-1.6882,-.8927;.0819,-1.478,-1.2932;.519,1.3647,1.1537;1.3281,1.2477,.6152;2.5634,.5067,-.5036;2.085,-.2926,-.8113; 1.7106084 1.3880596 1.1389783 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842894144766 -458.842894145 1 4.573773384519e+02 -1.682822685695e+03 4.679730624627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929597. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.59D+01 1.06D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.37D+00 1.74D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.17D-02 1.15D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.82D-05 6.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.65D-08 1.64D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.79D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.42D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.694 1.401 53.028 0.032 -1.001 49.549 62.105 1.803 60.970 0.374 -1.823 59.935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1349.800S Fri Sep 30 02:18:56 2022 -19.14914 -19.13638 -19.13049 -19.12245 -19.11696 -19.10671 -1.04212 -1.02376 -1.01936 -1.01461 -1.00407 -0.98985 -0.57173 -0.54929 -0.54343 -0.53710 -0.52439 -0.51668 -0.44199 -0.42283 -0.40927 -0.39612 -0.38851 -0.36327 -0.34398 -0.33638 -0.32552 -0.32112 -0.31096 -0.30568 -0.00457 0.03295 0.03789 0.04489 0.07979 0.10173 0.10394 0.11378 0.11886 0.13238 0.14498 0.15695 0.16276 0.17057 0.18098 0.18505 0.19357 0.20261 0.21267 0.21840 0.23065 0.23805 0.23882 0.25397 0.25528 0.26023 0.26896 0.27832 0.28658 0.30828 0.31517 0.34698 0.36116 0.40067 0.42385 0.44826 0.50006 0.50351 0.51227 0.52294 0.53727 0.54216 0.56587 0.57832 0.58903 0.60360 0.61693 0.63542 0.90794 0.92428 0.94197 0.96591 0.97337 0.98070 1.00162 1.00796 1.01426 1.01899 1.02432 1.04836 1.05190 1.05666 1.07206 1.08956 1.10013 1.13028 1.21322 1.22950 1.26457 1.27064 1.27349 1.30420 1.31160 1.31508 1.34489 1.35453 1.37373 1.38378 1.43541 1.44837 1.45445 1.47175 1.50448 1.52622 1.55984 1.60571 1.61224 1.62738 1.63948 1.69038 1.73076 1.74492 1.76463 1.77782 1.82612 1.84694 2.00601 2.01747 2.02197 2.04213 2.07794 2.16325 2.23072 2.28289 2.30485 2.31151 2.33118 2.40852 2.44731 2.45527 2.46464 2.48088 2.56917 2.63546 2.66649 2.68442 2.72803 2.73837 2.75295 2.83589 3.04403 3.07911 3.08992 3.10299 3.12345 3.12875 3.14141 3.15027 3.15505 3.16288 3.18882 3.23493 3.28610 3.30597 3.31715 3.32229 3.34640 3.38631 3.66006 3.67962 3.69333 3.70267 3.73293 3.77326 3.88094 3.89103 3.90073 3.91945 3.92613 3.96165 4.96013 4.97634 4.98311 4.99462 5.00969 5.05326 5.34513 5.36374 5.39364 5.42297 5.42979 5.46346 5.61816 5.63053 5.64738 5.65951 5.67917 5.68935 49.85831 49.87693 49.87819 49.90187 49.92340 49.96068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.690614 0.369569 0.300607 0.363447 0.308423 0.272365 -0.772831 0.319740 -0.648534 0.370268 0.409366 0.274916 -0.578133 0.298068 -0.685748 0.379376 -0.666254 0.375969 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.020438 -0.043725 -0.003350 0.028358 0.057075 -0.017921 0.00000 -1.55706372e+00 -3.15820544e-01 -4.90468913e-02 5.46940338e+01 1.40112281e+00 5.30277299e+01 3.24855012e-02 -1.00144892e+00 4.95485443e+01 -2.5561 -0.0015 -0.0009 -0.0005 1.6448 4.5306 46.9718 54.0765 80.5539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9697 54.0757 80.5535 90.5827 101.3630 170.1673 197.4314 199.9283 208.6282 223.9096 225.1399 243.3262 261.0004 264.4349 303.9915 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5.722431 13.176384 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9577 -0.8027 -0.1247 4.0402 -32.0685 -40.6348 -37.1629 3.1655 -2.7978 -6.4803 4.5536 -4.0128 -0.5408 3.1655 -2.7978 -6.4803 -36.5842 8.3221 11.5081 -22.5884 8.2887 -19.0611 1.8715 -12.3463 1.8895 -8.7035 -528.2274 -457.2111 -230.6399 26.1034 -15.6897 -4.4485 -28.9838 -22.4024 -36.3795 -122.3590 -127.7619 -130.7482 -21.2159 8.4940 14.3874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8428941 1.732E-9 8.268E-6 0.15025 0.164869 -458.6780251 -458.6770809 -458.7325608 -2.99404,1.9871314,1.0069086,5.6007221,-1.8102759,-1.3159457 C01 [X(H12O6)] -0.6919691 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-0.000001918 -0.000000900 -0.000004375 -0.000001992 -0.000008123 -0.000003210 -0.000001332 0.000001665 0.000014419 -0.000008186 -0.000003234 -0.000012584 -0.000003567 0.000005288 -0.000009407 0.000012710 -0.000002296 0.000000366 -0.000015400 0.000011114 -0.000009629 0.000008646 0.000004783 0.000010138 0.000018849 -0.000001870 0.000008850 -0.000002448 -0.000010331 0.000002733 0.000005255 0.000004397 -0.000014975 -0.000013652 -0.000007993 0.000015895 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0201;.1082,1.4221,-1.7166; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0202;.1082,1.4221,-1.7166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF19 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6440880676 18 18 18 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) -0.0146974320 0.000000 0.983423 0.000000 0.961336 1.565847 0.000000 3.392889 3.157990 4.289588 0.000000 2.873078 2.420171 3.531907 3.647932 0.000000 5.296710 5.220539 6.207492 3.710442 3.754202 0.000000 2.705574 1.776566 3.313126 2.988552 2.008567 4.816350 0.000000 3.492517 2.514704 3.959500 3.632784 2.751709 5.545556 0.961047 0.000000 2.790729 3.091883 3.529189 1.859368 4.311024 4.603359 3.886366 4.652917 0.000000 1.849281 2.293841 2.557981 2.295890 3.801611 4.824566 3.436247 4.242253 0.976177 0.000000 2.997509 2.223787 3.772657 2.109733 2.345416 4.229297 1.006246 1.587870 3.355779 3.148970 0.000000 3.333695 3.682649 3.900500 2.549053 5.193749 5.491074 4.572317 5.251817 0.960952 1.553905 4.068342 0.000000 3.001992 2.859474 3.674857 3.857830 0.971592 3.318765 2.866073 3.683435 4.282447 3.794521 3.042234 5.199571 0.000000 2.218752 2.343943 2.870661 3.698226 1.513018 3.749413 2.942195 3.842379 3.709718 3.096802 3.142442 4.574183 0.967464 0.000000 3.787697 3.332030 4.689016 0.975986 3.343342 3.491364 2.617996 3.141749 2.802263 3.086077 1.623860 3.505772 3.698989 3.776147 0.000000 4.108210 3.739134 5.053778 1.551771 3.145729 2.536731 3.021714 3.629885 3.183294 3.470495 2.123447 3.999480 3.323583 3.553111 0.978927 0.000000 4.730834 4.513339 5.649968 3.148655 2.996645 0.960593 3.920841 4.611040 4.273607 4.412205 3.341289 5.192416 2.759308 3.274224 2.768167 1.824028 0.000000 4.086294 3.915606 4.954314 3.297818 2.201786 1.560685 3.509281 4.281239 4.162340 4.087381 3.149901 5.119592 1.808893 2.376979 3.010019 2.231683 0.980994 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9482,-.9134,-.5983;-1.5869,-1.0731,.3022;-2.726,-1.4699,-.6962;-.1458,1.727,.5379;.7123,-1.7845,.0476;2.9835,.8965,-1.2746;-.359,-1.0635,1.5861;-.413,-1.3099,2.5135;-1.4912,1.836,-.7409;-1.8187,.919,-.8111;-.003,-.1234,1.541;-2.2659,2.4034,-.7052;.9371,-1.6882,-.8927;.0819,-1.478,-1.2932;.519,1.3647,1.1537;1.3281,1.2477,.6152;2.5634,.5067,-.5036;2.085,-.2926,-.8113; 1.7106084 1.3880596 1.1389783 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842894144769 -458.842894145 1 4.573773408938e+02 -1.682822685809e+03 4.679730601350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT36.300S Fri Sep 30 02:19:02 2022 -19.14914 -19.13638 -19.13049 -19.12245 -19.11696 -19.10671 -1.04212 -1.02376 -1.01936 -1.01461 -1.00407 -0.98985 -0.57174 -0.54929 -0.54343 -0.53710 -0.52439 -0.51668 -0.44199 -0.42283 -0.40927 -0.39612 -0.38851 -0.36327 -0.34398 -0.33638 -0.32552 -0.32112 -0.31096 -0.30568 -0.00457 0.03295 0.03789 0.04489 0.07979 0.10173 0.10394 0.11378 0.11886 0.13238 0.14498 0.15695 0.16276 0.17057 0.18098 0.18505 0.19357 0.20261 0.21267 0.21840 0.23065 0.23805 0.23882 0.25397 0.25528 0.26023 0.26896 0.27832 0.28658 0.30828 0.31517 0.34698 0.36116 0.40067 0.42385 0.44826 0.50006 0.50351 0.51227 0.52294 0.53727 0.54216 0.56587 0.57832 0.58903 0.60359 0.61693 0.63542 0.90794 0.92428 0.94197 0.96591 0.97337 0.98070 1.00161 1.00796 1.01426 1.01899 1.02432 1.04836 1.05190 1.05666 1.07206 1.08956 1.10013 1.13028 1.21322 1.22950 1.26457 1.27064 1.27349 1.30420 1.31160 1.31508 1.34489 1.35453 1.37373 1.38378 1.43541 1.44837 1.45445 1.47175 1.50448 1.52622 1.55984 1.60571 1.61224 1.62738 1.63948 1.69038 1.73076 1.74492 1.76463 1.77782 1.82612 1.84694 2.00601 2.01747 2.02197 2.04213 2.07794 2.16325 2.23072 2.28289 2.30485 2.31151 2.33118 2.40852 2.44731 2.45527 2.46464 2.48088 2.56917 2.63546 2.66649 2.68442 2.72803 2.73837 2.75295 2.83589 3.04403 3.07911 3.08992 3.10299 3.12345 3.12875 3.14141 3.15027 3.15505 3.16288 3.18882 3.23493 3.28610 3.30597 3.31715 3.32229 3.34640 3.38631 3.66006 3.67962 3.69333 3.70267 3.73293 3.77326 3.88094 3.89103 3.90073 3.91945 3.92613 3.96165 4.96013 4.97634 4.98311 4.99462 5.00969 5.05326 5.34513 5.36374 5.39364 5.42297 5.42979 5.46346 5.61816 5.63053 5.64738 5.65951 5.67917 5.68935 49.85831 49.87693 49.87819 49.90187 49.92340 49.96068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.690614 0.369569 0.300607 0.363447 0.308423 0.272365 -0.772831 0.319740 -0.648534 0.370268 0.409366 0.274916 -0.578133 0.298068 -0.685748 0.379376 -0.666254 0.375968 -0.00000 -3.9577 -0.8027 -0.1247 4.0402 -32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803 4.5536 -4.0128 -0.5408 3.1655 -2.7978 -6.4803 -36.5842 8.3221 11.5081 -22.5884 8.2887 -19.0611 1.8715 -12.3463 1.8895 -8.7035 -528.2274 -457.2111 -230.6399 26.1035 -15.6897 -4.4485 -28.9838 -22.4024 -36.3795 -122.3590 -127.7619 -130.7482 -21.2159 8.4940 14.3874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428941 RMSD=2.126e-09 Dipole=-0.6919692,-0.4893707,1.3447269 Quadrupole=-2.9940393,1.9871308,1.0069084,5.6007238,-1.8102758,-1.3159468 PG=C01 [X(H12O6)] 0 -1.4436094862 -0.1528527641 1.7199026821 0 -1.3706768304 -0.8915681109 1.074843373 0 -2.182136585 -0.3541645512 2.3014677037 0 1.6996640395 -0.4549162114 0.4788211192 0 -1.5262437711 0.0624704902 -1.1439037073 0 1.3965492591 2.2326168587 -2.0613893615 0 -0.8646890814 -1.6935077576 -0.4275062409 0 -0.9725830511 -2.6004537081 -0.7265353793 0 1.2790484303 0.3110160296 2.1200646291 0 0.3101342408 0.2092773508 2.1815149989 0 0.1158455246 -1.4722812875 -0.4737860188 0 1.6376043792 0.0580062552 2.974964185 0 -1.5220639299 1.0283536361 -1.0388199188 0 -1.5917048544 1.1361805081 -0.0799089598 0 1.609666381 -0.8383531382 -0.4141652906 0 1.6142889728 -0.0712942327 -1.0223574306 0 1.0376339493 1.3425506854 -2.0201497265 0 0.1081933247 1.4220797286 -1.7165627215 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0202;.1082,1.4221,-1.7166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-solo CONF19 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6440880676 18 18 18 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) -0.0146974320 0.000000 0.983423 0.000000 0.961336 1.565847 0.000000 3.392889 3.157990 4.289588 0.000000 2.873078 2.420171 3.531907 3.647932 0.000000 5.296710 5.220539 6.207492 3.710442 3.754202 0.000000 2.705574 1.776566 3.313126 2.988552 2.008567 4.816350 0.000000 3.492517 2.514704 3.959500 3.632784 2.751709 5.545556 0.961047 0.000000 2.790729 3.091883 3.529189 1.859368 4.311024 4.603359 3.886366 4.652917 0.000000 1.849281 2.293841 2.557981 2.295890 3.801611 4.824566 3.436247 4.242253 0.976177 0.000000 2.997509 2.223787 3.772657 2.109733 2.345416 4.229297 1.006246 1.587870 3.355779 3.148970 0.000000 3.333695 3.682649 3.900500 2.549053 5.193749 5.491074 4.572317 5.251817 0.960952 1.553905 4.068342 0.000000 3.001992 2.859474 3.674857 3.857830 0.971592 3.318765 2.866073 3.683435 4.282447 3.794521 3.042234 5.199571 0.000000 2.218752 2.343943 2.870661 3.698226 1.513018 3.749413 2.942195 3.842379 3.709718 3.096802 3.142442 4.574183 0.967464 0.000000 3.787697 3.332030 4.689016 0.975986 3.343342 3.491364 2.617996 3.141749 2.802263 3.086077 1.623860 3.505772 3.698989 3.776147 0.000000 4.108210 3.739134 5.053778 1.551771 3.145729 2.536731 3.021714 3.629885 3.183294 3.470495 2.123447 3.999480 3.323583 3.553111 0.978927 0.000000 4.730834 4.513339 5.649968 3.148655 2.996645 0.960593 3.920841 4.611040 4.273607 4.412205 3.341289 5.192416 2.759308 3.274224 2.768167 1.824028 0.000000 4.086294 3.915606 4.954314 3.297818 2.201786 1.560685 3.509281 4.281239 4.162340 4.087381 3.149901 5.119592 1.808893 2.376979 3.010019 2.231683 0.980994 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9482,-.9134,-.5983;-1.5869,-1.0731,.3022;-2.726,-1.4699,-.6962;-.1458,1.727,.5379;.7123,-1.7845,.0476;2.9835,.8965,-1.2746;-.359,-1.0635,1.5861;-.413,-1.3099,2.5135;-1.4912,1.836,-.7409;-1.8187,.919,-.8111;-.003,-.1234,1.541;-2.2659,2.4034,-.7052;.9371,-1.6882,-.8927;.0819,-1.478,-1.2932;.519,1.3647,1.1537;1.3281,1.2477,.6152;2.5634,.5067,-.5036;2.085,-.2926,-.8113; 1.7106084 1.3880596 1.1389783 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842894144769 -458.842894145 1 4.573773408938e+02 -1.682822685809e+03 4.679730601350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.4202 167.09 0.0390 0.000 29 31 0.13416 30 31 0.68233 -458.570206018 2 Singlet-A 7.5321 164.61 0.0253 0.000 28 31 0.16380 29 31 0.65409 30 31 -0.11303 3 Singlet-A 7.7483 160.02 0.0474 0.000 27 31 0.63520 27 32 -0.14482 27 33 -0.10957 28 31 -0.19441 4 Singlet-A 7.7667 159.63 0.0192 0.000 27 31 0.19026 28 31 0.63023 29 31 -0.13479 5 Singlet-A 7.9694 155.58 0.0271 0.000 25 31 0.21793 26 31 0.63458 26 32 0.12496 6 Singlet-A 8.1156 152.77 0.0968 0.000 25 31 0.63362 26 31 -0.22149 26 32 -0.10826 7 Singlet-A 8.2606 150.09 0.0325 0.000 28 31 0.12729 29 31 -0.15929 29 32 0.22167 29 33 -0.28926 29 34 0.22568 30 31 0.10592 30 32 -0.25363 30 33 0.33024 30 34 -0.21404 8 Singlet-A 8.4367 146.96 0.0127 0.000 27 31 0.10144 29 32 0.23485 30 32 0.58953 30 33 0.25291 9 Singlet-A 8.5663 144.73 0.0216 0.000 29 32 -0.28000 29 33 0.33587 29 34 -0.10276 30 32 -0.13822 30 33 0.49274 10 Singlet-A 8.6476 143.37 0.0072 0.000 24 31 0.13741 27 31 0.17920 27 32 0.36594 27 33 0.35257 27 34 0.25104 29 34 0.11024 30 34 0.25234 11 Singlet-A 8.7037 142.45 0.0080 0.000 26 32 -0.10184 28 32 0.22874 29 32 0.50719 29 33 0.27478 29 34 -0.18048 30 32 -0.18193 12 Singlet-A 8.7981 140.92 0.0027 0.000 24 31 -0.13537 27 32 -0.16089 27 33 -0.12235 27 34 -0.10632 29 33 -0.14853 29 34 0.21544 30 33 0.16275 30 34 0.54810 13 Singlet-A 8.8443 140.18 0.0145 0.000 24 31 0.27665 28 32 0.48195 28 33 -0.27969 28 34 0.11924 29 32 -0.10728 29 33 -0.17185 30 33 0.12339 30 34 -0.13660 14 Singlet-A 8.9093 139.16 0.0179 0.000 24 31 0.56798 27 33 -0.10146 27 34 -0.10773 28 32 -0.13078 28 33 0.15642 28 34 -0.13351 29 33 0.13680 30 34 0.17061 15 Singlet-A 8.9178 139.03 0.0101 0.000 24 31 0.11935 26 31 -0.14813 26 32 0.46734 26 34 -0.23461 28 32 -0.12391 28 33 -0.19614 28 34 0.14891 29 32 0.13771 29 33 0.17416 29 34 0.14155 16 Singlet-A 8.9967 137.81 0.0113 0.000 26 32 -0.25693 26 34 0.13946 28 33 -0.11472 28 34 0.14127 29 33 0.26051 29 34 0.51212 30 34 -0.11054 17 Singlet-A 9.0092 137.62 0.0100 0.000 26 32 0.18159 28 32 0.38124 28 33 0.42110 28 34 -0.20143 29 33 0.17177 29 34 0.18943 18 Singlet-A 9.0517 136.97 0.0030 0.000 25 32 -0.11544 27 32 0.50352 27 33 -0.41980 27 34 -0.13613 19 Singlet-A 9.2383 134.21 0.0115 0.000 25 32 0.10311 25 33 -0.10858 28 33 0.32310 28 34 0.56004 20 Singlet-A 9.2758 133.66 0.0049 0.000 23 31 -0.11292 25 31 0.12643 25 32 0.42476 25 33 -0.28785 25 34 -0.21023 26 33 -0.14661 27 33 -0.23001 27 34 0.14442 28 33 -0.10183 28 34 -0.15660 PT1314.600S Fri Sep 30 02:22:04 2022 -19.14914 -19.13638 -19.13049 -19.12245 -19.11696 -19.10671 -1.04212 -1.02376 -1.01936 -1.01461 -1.00407 -0.98985 -0.57174 -0.54929 -0.54343 -0.53710 -0.52439 -0.51668 -0.44199 -0.42283 -0.40927 -0.39612 -0.38851 -0.36327 -0.34398 -0.33638 -0.32552 -0.32112 -0.31096 -0.30568 -0.00457 0.03295 0.03789 0.04489 0.07979 0.10173 0.10394 0.11378 0.11886 0.13238 0.14498 0.15695 0.16276 0.17057 0.18098 0.18505 0.19357 0.20261 0.21267 0.21840 0.23065 0.23805 0.23882 0.25397 0.25528 0.26023 0.26896 0.27832 0.28658 0.30828 0.31517 0.34698 0.36116 0.40067 0.42385 0.44826 0.50006 0.50351 0.51227 0.52294 0.53727 0.54216 0.56587 0.57832 0.58903 0.60359 0.61693 0.63542 0.90794 0.92428 0.94197 0.96591 0.97337 0.98070 1.00161 1.00796 1.01426 1.01899 1.02432 1.04836 1.05190 1.05666 1.07206 1.08956 1.10013 1.13028 1.21322 1.22950 1.26457 1.27064 1.27349 1.30420 1.31160 1.31508 1.34489 1.35453 1.37373 1.38378 1.43541 1.44837 1.45445 1.47175 1.50448 1.52622 1.55984 1.60571 1.61224 1.62738 1.63948 1.69038 1.73076 1.74492 1.76463 1.77782 1.82612 1.84694 2.00601 2.01747 2.02197 2.04213 2.07794 2.16325 2.23072 2.28289 2.30485 2.31151 2.33118 2.40852 2.44731 2.45527 2.46464 2.48088 2.56917 2.63546 2.66649 2.68442 2.72803 2.73837 2.75295 2.83589 3.04403 3.07911 3.08992 3.10299 3.12345 3.12875 3.14141 3.15027 3.15505 3.16288 3.18882 3.23493 3.28610 3.30597 3.31715 3.32229 3.34640 3.38631 3.66006 3.67962 3.69333 3.70267 3.73293 3.77326 3.88094 3.89103 3.90073 3.91945 3.92613 3.96165 4.96013 4.97634 4.98311 4.99462 5.00969 5.05326 5.34513 5.36374 5.39364 5.42297 5.42979 5.46346 5.61816 5.63053 5.64738 5.65951 5.67917 5.68935 49.85831 49.87693 49.87819 49.90187 49.92340 49.96068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.690614 0.369569 0.300607 0.363447 0.308423 0.272365 -0.772831 0.319740 -0.648534 0.370268 0.409366 0.274916 -0.578133 0.298068 -0.685748 0.379376 -0.666254 0.375968 -0.00000 -3.9577 -0.8027 -0.1247 4.0402 -32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803 4.5536 -4.0128 -0.5408 3.1655 -2.7978 -6.4803 -36.5842 8.3221 11.5081 -22.5884 8.2887 -19.0611 1.8715 -12.3463 1.8895 -8.7035 -528.2274 -457.2111 -230.6399 26.1035 -15.6897 -4.4485 -28.9838 -22.4024 -36.3795 -122.3590 -127.7619 -130.7482 -21.2159 8.4940 14.3874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428941 RMSD=2.126e-09 PG=C01 [X(H12O6)] 0 -1.4436094862 -0.1528527641 1.7199026821 0 -1.3706768304 -0.8915681109 1.074843373 0 -2.182136585 -0.3541645512 2.3014677037 0 1.6996640395 -0.4549162114 0.4788211192 0 -1.5262437711 0.0624704902 -1.1439037073 0 1.3965492591 2.2326168587 -2.0613893615 0 -0.8646890814 -1.6935077576 -0.4275062409 0 -0.9725830511 -2.6004537081 -0.7265353793 0 1.2790484303 0.3110160296 2.1200646291 0 0.3101342408 0.2092773508 2.1815149989 0 0.1158455246 -1.4722812875 -0.4737860188 0 1.6376043792 0.0580062552 2.974964185 0 -1.5220639299 1.0283536361 -1.0388199188 0 -1.5917048544 1.1361805081 -0.0799089598 0 1.609666381 -0.8383531382 -0.4141652906 0 1.6142889728 -0.0712942327 -1.0223574306 0 1.0376339493 1.3425506854 -2.0201497265 0 0.1081933247 1.4220797286 -1.7165627215 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1529,1.7199;-1.3707,-.8916,1.0748;-2.1821,-.3542,2.3015;1.6997,-.4549,.4788;-1.5262,.0625,-1.1439;1.3965,2.2326,-2.0614;-.8647,-1.6935,-.4275;-.9726,-2.6005,-.7265;1.279,.311,2.1201;.3101,.2093,2.1815;.1158,-1.4723,-.4738;1.6376,.058,2.975;-1.5221,1.0284,-1.0388;-1.5917,1.1362,-.0799;1.6097,-.8384,-.4142;1.6143,-.0713,-1.0224;1.0376,1.3426,-2.0202;.1082,1.4221,-1.7166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF19 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.6440880676 18 18 18 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) -0.0146974320 0.000000 0.983423 0.000000 0.961336 1.565847 0.000000 3.392889 3.157990 4.289588 0.000000 2.873078 2.420171 3.531907 3.647932 0.000000 5.296710 5.220539 6.207492 3.710442 3.754202 0.000000 2.705574 1.776566 3.313126 2.988552 2.008567 4.816350 0.000000 3.492517 2.514704 3.959500 3.632784 2.751709 5.545556 0.961047 0.000000 2.790729 3.091883 3.529189 1.859368 4.311024 4.603359 3.886366 4.652917 0.000000 1.849281 2.293841 2.557981 2.295890 3.801611 4.824566 3.436247 4.242253 0.976177 0.000000 2.997509 2.223787 3.772657 2.109733 2.345416 4.229297 1.006246 1.587870 3.355779 3.148970 0.000000 3.333695 3.682649 3.900500 2.549053 5.193749 5.491074 4.572317 5.251817 0.960952 1.553905 4.068342 0.000000 3.001992 2.859474 3.674857 3.857830 0.971592 3.318765 2.866073 3.683435 4.282447 3.794521 3.042234 5.199571 0.000000 2.218752 2.343943 2.870661 3.698226 1.513018 3.749413 2.942195 3.842379 3.709718 3.096802 3.142442 4.574183 0.967464 0.000000 3.787697 3.332030 4.689016 0.975986 3.343342 3.491364 2.617996 3.141749 2.802263 3.086077 1.623860 3.505772 3.698989 3.776147 0.000000 4.108210 3.739134 5.053778 1.551771 3.145729 2.536731 3.021714 3.629885 3.183294 3.470495 2.123447 3.999480 3.323583 3.553111 0.978927 0.000000 4.730834 4.513339 5.649968 3.148655 2.996645 0.960593 3.920841 4.611040 4.273607 4.412205 3.341289 5.192416 2.759308 3.274224 2.768167 1.824028 0.000000 4.086294 3.915606 4.954314 3.297818 2.201786 1.560685 3.509281 4.281239 4.162340 4.087381 3.149901 5.119592 1.808893 2.376979 3.010019 2.231683 0.980994 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9482,-.9134,-.5983;-1.5869,-1.0731,.3022;-2.726,-1.4699,-.6962;-.1458,1.727,.5379;.7123,-1.7845,.0476;2.9835,.8965,-1.2746;-.359,-1.0635,1.5861;-.413,-1.3099,2.5135;-1.4912,1.836,-.7409;-1.8187,.919,-.8111;-.003,-.1234,1.541;-2.2659,2.4034,-.7052;.9371,-1.6882,-.8927;.0819,-1.478,-1.2932;.519,1.3647,1.1537;1.3281,1.2477,.6152;2.5634,.5067,-.5036;2.085,-.2926,-.8113; 1.7106084 1.3880596 1.1389783 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= 342 RedAO= T EigKep= 2.52D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847737999526 -458.861680167463 -0.013942167937 -458.861776747256 -0.000096579793 -458.861832852357 -0.000056105101 -458.861845602650 -0.000012750293 -458.861845762525 -0.000000159875 -458.861845788054 -0.000000025529 -458.861845791681 -0.000000003627 -458.861845791718 -0.000000000037 -458.861845792 9 4.573254753851e+02 -1.682881919808e+03 4.680652079954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT478.900S Fri Sep 30 02:23:11 2022 -19.14689 -19.13440 -19.12951 -19.12232 -19.11669 -19.10648 -1.03897 -1.02118 -1.01694 -1.01272 -1.00237 -0.98816 -0.56843 -0.54665 -0.54079 -0.53529 -0.52280 -0.51525 -0.44081 -0.42230 -0.40873 -0.39597 -0.38884 -0.36374 -0.34252 -0.33505 -0.32516 -0.32118 -0.31126 -0.30606 -0.00468 0.03228 0.03688 0.04400 0.07860 0.10035 0.10378 0.11462 0.11836 0.13244 0.14402 0.15554 0.16115 0.16898 0.17854 0.18305 0.19148 0.20155 0.21139 0.21581 0.22614 0.23281 0.23515 0.25059 0.25286 0.25793 0.26489 0.27667 0.28423 0.29845 0.30857 0.33957 0.35326 0.37952 0.40828 0.42737 0.46854 0.47771 0.48108 0.49546 0.50004 0.51478 0.53217 0.53936 0.54391 0.54876 0.57961 0.58089 0.59834 0.60783 0.63750 0.66624 0.68160 0.68804 0.71417 0.72346 0.73111 0.76653 0.77762 0.78200 0.79724 0.81031 0.81792 0.82691 0.83420 0.85404 0.86625 0.87201 0.89445 0.90081 0.90449 0.91992 0.93473 0.94633 0.94848 0.95922 0.98860 0.99334 1.00651 1.01491 1.02086 1.04827 1.05583 1.06380 1.07272 1.07861 1.10070 1.10944 1.11236 1.13217 1.14408 1.15716 1.16422 1.18135 1.19758 1.20438 1.22543 1.23854 1.24435 1.25018 1.27841 1.29536 1.30707 1.32179 1.32184 1.34004 1.37241 1.38974 1.41432 1.42868 1.46470 1.47612 1.49718 1.50118 1.51078 1.52347 1.54570 1.55683 1.58833 1.60827 1.65746 1.68726 1.70115 1.73410 1.76594 1.78166 1.78838 1.82056 1.87265 1.91165 1.94849 2.01656 2.09333 2.12292 2.13010 2.17184 2.22275 2.29499 2.64750 2.67157 2.69497 2.71379 2.72622 2.77929 2.79252 2.82771 2.86926 2.90274 2.92095 2.96208 3.06046 3.09986 3.12448 3.14304 3.18169 3.20089 3.23664 3.25077 3.26039 3.29714 3.30809 3.33947 3.35125 3.36664 3.36984 3.39968 3.40661 3.42347 3.43679 3.44517 3.45489 3.46884 3.47041 3.47847 3.49410 3.50130 3.51826 3.53299 3.57653 3.59523 3.75868 3.79695 3.82194 3.83304 3.86857 3.91824 3.99529 4.00664 4.02341 4.04004 4.07858 4.08609 4.13052 4.13391 4.17480 4.18987 4.23244 4.28558 4.31090 4.33397 4.36147 4.36333 4.38433 4.40394 4.60937 4.62897 4.63802 4.64716 4.68961 4.69473 4.79461 4.80630 4.83365 4.84864 4.85694 4.88915 5.05641 5.07571 5.07943 5.10197 5.10878 5.12574 5.13581 5.14914 5.15714 5.17901 5.20288 5.22510 5.24207 5.26163 5.26618 5.28435 5.28479 5.32147 5.32903 5.33551 5.34772 5.36103 5.37363 5.38370 5.42395 5.43968 5.44922 5.46069 5.47191 5.49391 5.50026 5.52503 5.56216 5.57855 5.59631 5.60697 5.61454 5.63562 5.66238 5.68669 5.71755 5.75028 5.75368 5.78580 5.78752 5.79615 5.82501 5.87428 6.89284 6.94389 6.95200 6.98952 6.99631 7.01207 7.01816 7.04295 7.04549 7.06639 7.07987 7.14169 14.33348 14.34084 14.35320 14.35901 14.37180 14.38674 14.39798 14.40748 14.41485 14.42750 14.43042 14.44839 14.45351 14.46278 14.46725 14.47384 14.48437 14.49986 14.65554 14.66011 14.66813 14.67239 14.68760 14.70934 15.03819 15.04739 15.07348 15.07754 15.08744 15.10733 49.97580 49.99312 50.00185 50.02437 50.04632 50.06634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.648521 0.375814 0.255675 0.361812 0.289136 0.227420 -0.725416 0.268235 -0.633004 0.390130 0.476439 0.232407 -0.583625 0.285588 -0.708987 0.376556 -0.651858 0.412199 -0.00000 -3.6859 -0.7568 -0.1262 3.7649 -32.1529 -40.1482 -36.8404 3.0637 -2.5067 -6.1323 4.2276 -3.7677 -0.4599 3.0637 -2.5067 -6.1323 -34.1216 8.4321 11.3932 -21.5804 8.0211 -18.3446 1.8422 -11.9924 1.6879 -8.2724 -527.7217 -454.0377 -229.9965 26.8245 -13.9196 -6.1332 -28.1146 -21.5545 -34.5103 -122.5403 -127.9746 -128.4338 -19.7223 7.9750 14.3230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8618458 RMSD=8.322e-09 Dipole=-0.6485233,-0.4522695,1.2525708 Quadrupole=-2.7842078,1.8450844,0.9391233,5.2887898,-1.7583307,-1.1346009 PG=C01 [X(H12O6)] 0 -1.4436094862 -0.1528527641 1.7199026821 0 -1.3706768304 -0.8915681109 1.074843373 0 -2.182136585 -0.3541645512 2.3014677037 0 1.6996640395 -0.4549162114 0.4788211192 0 -1.5262437711 0.0624704902 -1.1439037073 0 1.3965492591 2.2326168587 -2.0613893615 0 -0.8646890814 -1.6935077576 -0.4275062409 0 -0.9725830511 -2.6004537081 -0.7265353793 0 1.2790484303 0.3110160296 2.1200646291 0 0.3101342408 0.2092773508 2.1815149989 0 0.1158455246 -1.4722812875 -0.4737860188 0 1.6376043792 0.0580062552 2.974964185 0 -1.5220639299 1.0283536361 -1.0388199188 0 -1.5917048544 1.1361805081 -0.0799089598 0 1.609666381 -0.8383531382 -0.4141652906 0 1.6142889728 -0.0712942327 -1.0223574306 0 1.0376339493 1.3425506854 -2.0201497265 0 0.1081933247 1.4220797286 -1.7165627215