Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF23 gas 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 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:-.0711,2.2267,.0759;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4448;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4235,1.7381;2.2992,.3558,1.988; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071343/Gau-9713.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071343/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF23/ #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 7H2O-solo/ CONF23 gas 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 1 1 1 2 4 5 5 7 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 4 5 11 6 9 8 9 10 18 13 12 15 14 15 17 18 20 20 21 0.9759 0.9682 1.6865 1.8475 0.9899 0.9599 0.9699 1.009 1.9465 0.9581 1.7208 1.5719 0.9579 1.6982 0.9672 0.9881 0.9582 0.9826 1.7478 0.9816 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 2 2 6 8 8 8 9 9 10 5 4 4 12 8 8 14 17 17 18 7 20 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 3 4 4 5 6 9 9 9 10 18 10 18 18 7 12 15 15 14 15 15 18 20 20 16 21 104.0996 104.3302 104.157 164.2964 107.8439 102.9671 104.0677 108.3093 107.3711 104.0923 122.8148 83.7463 127.5437 158.7573 105.993 100.009 117.7017 103.4578 106.1135 104.3799 106.4451 117.8071 100.2003 163.0801 106.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 1 7 11 16 1 7 11 16 4 8 15 20 4 8 15 20 11 13 13 19 11 13 13 19 7 1 3 2 7 1 3 2 -1 -1 -1 -1 -2 -2 -2 -2 171.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6113 167.6525 173.604 187.434 174.1871 175.4185 190.0469 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 3 4 2 2 3 3 1 1 2 6 9 9 10 10 18 18 8 10 18 8 9 10 4 4 12 12 17 20 17 18 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 2 2 11 11 11 11 5 5 9 9 13 13 13 13 13 13 9 9 9 18 18 18 13 13 13 13 18 18 19 19 5 5 12 15 12 15 6 9 7 7 14 15 14 15 14 15 5 5 5 16 16 16 8 14 8 14 7 7 21 21 -38.6993 70.2323 160.4984 -78.8238 -92.0427 28.6351 78.3265 -31.3165 74.2651 -38.1841 72.5231 -36.009 -151.2082 100.2597 -13.728 -122.2601 -82.2128 151.803 20.5986 54.2255 -53.1314 179.758 66.2408 -39.623 178.2561 72.3923 -154.9384 -31.7554 -44.8285 -157.7404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.4748521927 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 29 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00161 0.00265 0.00295 0.00381 0.00453 0.00665 0.00892 0.01441 0.01536 0.01895 0.02121 0.02688 0.03016 0.03284 0.03647 0.03985 0.04049 0.04926 0.05186 0.05650 0.06169 0.06702 0.07020 0.07493 0.07614 0.07831 0.08469 0.08929 0.09392 0.09799 0.11005 0.11275 0.12019 0.12546 0.12746 0.14847 0.15937 0.17941 0.19145 0.20748 0.46211 0.47882 0.48625 0.50044 0.50909 0.51723 0.52590 0.53844 0.54245 0.55655 0.55833 0.55902 0.55960 0.57810 0.83091 3.79460 -2.11242509e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.84895 1.83438 3.26973 3.51238 1.86804 1.82459 1.83731 1.89865 3.73582 1.81664 3.32716 3.07238 1.81515 3.34651 1.83607 1.85728 1.81679 1.86051 3.40855 1.85446 1.81730 1.80603 1.87985 1.85123 2.83790 1.88873 1.83036 1.80006 1.84639 1.87473 1.82950 2.19768 1.38750 2.25599 2.68152 1.86949 1.73947 2.26897 1.82683 1.92052 1.82707 1.87116 2.18714 1.80392 2.75262 1.86680 2.91440 3.02256 2.87266 2.94742 3.27396 3.00154 3.01891 3.35677 -0.56253 1.39297 2.56838 -1.35658 -1.83174 0.52648 1.09566 -0.81668 1.40139 -0.57450 1.16645 -0.76085 -2.69533 1.66056 -0.24981 -2.17711 -1.40438 2.67835 0.38615 1.06271 -0.74760 -2.98590 1.24440 -0.63059 -2.96789 1.44030 -3.13399 -0.79406 -0.41803 -2.52430 0.00001 0.00001 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00022 -0.00007 -0.00000 0.00001 -0.00001 0.00002 0.00008 0.00001 -0.00050 -0.00004 0.00004 -0.00075 0.00001 0.00006 0.00002 0.00006 0.00083 -0.00005 0.00001 0.00008 0.00012 0.00089 -0.00032 -0.00051 0.00082 0.00001 -0.00051 -0.00009 -0.00052 0.00056 0.00046 -0.00001 -0.00110 -0.00020 0.00004 0.00016 0.00026 0.00055 -0.00002 -0.00014 0.00020 -0.00006 0.00037 -0.00002 -0.00041 0.00019 -0.00019 -0.00023 0.00029 0.00025 0.00000 0.00040 -0.00204 -0.00096 -0.00019 -0.00017 0.00021 0.00023 0.00107 0.00090 -0.00060 -0.00034 0.00060 0.00026 0.00079 0.00044 0.00024 -0.00010 0.00055 0.00075 0.00018 0.00077 0.00113 -0.00004 0.00005 -0.00033 -0.00020 -0.00058 -0.00157 -0.00145 0.00011 0.00033 0.00000 -0.00000 0.00053 0.00004 -0.00005 0.00001 0.00001 0.00004 0.00009 0.00001 0.00034 -0.00012 -0.00000 0.00065 0.00002 -0.00005 0.00000 -0.00003 0.00030 -0.00001 0.00001 0.00000 0.00004 -0.00023 0.00004 0.00016 -0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00006 -0.00000 0.00000 0.00007 -0.00037 0.00005 -0.00018 -0.00005 0.00006 0.00003 0.00001 -0.00010 0.00003 0.00001 0.00024 0.00021 0.00011 -0.00016 -0.00017 0.00003 -0.00022 0.00003 -0.00009 -0.00032 -0.00003 -0.00012 -0.00006 -0.00015 0.00025 0.00019 -0.00006 -0.00022 -0.00012 -0.00013 -0.00000 -0.00001 -0.00008 -0.00009 0.00020 0.00014 0.00016 -0.00002 -0.00002 -0.00008 0.00004 0.00022 -0.00018 0.00000 -0.00004 -0.00008 0.00012 0.00017 0.00001 -0.00002 0.00075 -0.00003 -0.00005 0.00002 -0.00001 0.00006 0.00017 0.00002 -0.00017 -0.00016 0.00004 -0.00010 0.00003 0.00001 0.00002 0.00003 0.00112 -0.00006 0.00002 0.00008 0.00016 0.00066 -0.00027 -0.00035 0.00076 0.00002 -0.00050 -0.00011 -0.00055 0.00065 0.00040 -0.00001 -0.00110 -0.00014 -0.00032 0.00021 0.00008 0.00050 0.00004 -0.00011 0.00020 -0.00016 0.00040 -0.00001 -0.00017 0.00040 -0.00007 -0.00039 0.00012 0.00028 -0.00022 0.00042 -0.00212 -0.00129 -0.00022 -0.00029 0.00015 0.00009 0.00131 0.00110 -0.00066 -0.00056 0.00048 0.00013 0.00079 0.00043 0.00016 -0.00019 0.00075 0.00090 0.00034 0.00076 0.00111 -0.00012 0.00009 -0.00011 -0.00037 -0.00057 -0.00161 -0.00153 0.00023 0.00050 1.84896 1.83436 3.27048 3.51235 1.86799 1.82461 1.83730 1.89871 3.73599 1.81666 3.32699 3.07222 1.81518 3.34640 1.83610 1.85730 1.81681 1.86054 3.40968 1.85439 1.81732 1.80612 1.88001 1.85189 2.83763 1.88838 1.83112 1.80008 1.84590 1.87461 1.82895 2.19833 1.38790 2.25599 2.68042 1.86936 1.73915 2.26919 1.82692 1.92102 1.82712 1.87105 2.18734 1.80376 2.75303 1.86679 2.91423 3.02296 2.87259 2.94703 3.27408 3.00182 3.01869 3.35719 -0.56466 1.39168 2.56816 -1.35687 -1.83159 0.52657 1.09698 -0.81558 1.40073 -0.57506 1.16693 -0.76072 -2.69454 1.66100 -0.24965 -2.17730 -1.40362 2.67925 0.38649 1.06346 -0.74649 -2.98602 1.24449 -0.63070 -2.96826 1.43973 -3.13560 -0.79559 -0.41780 -2.52380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.001530 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.015403e-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 1 1 1 2 4 5 5 7 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 4 5 11 6 9 8 9 10 18 13 12 15 14 15 17 18 20 20 21 0.9784 0.9707 1.7303 1.8587 0.9885 0.9655 0.9723 1.0047 1.9769 0.9613 1.7607 1.6258 0.9605 1.7709 0.9716 0.9828 0.9614 0.9845 1.8037 0.9813 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 2 2 6 8 8 8 9 9 10 5 4 4 12 8 8 14 17 17 18 7 20 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 3 4 4 5 6 9 9 9 10 18 10 18 18 7 12 15 15 14 15 15 18 20 20 16 21 103.4781 107.7072 106.0675 162.5998 108.2163 104.8719 103.1361 105.7905 107.4139 104.8228 125.9178 79.498 129.259 153.6399 107.114 99.6645 130.0026 104.6699 110.0375 104.6835 107.2094 125.3137 103.3571 157.7136 106.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 1 7 11 16 1 7 11 4 8 15 20 4 8 15 11 13 13 19 11 13 13 7 1 3 2 7 1 3 -1 -1 -1 -1 -2 -2 -2 166.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.18 164.5915 168.8746 187.5839 171.9757 172.9709 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 3 4 2 2 3 3 1 1 2 6 9 9 10 10 18 18 8 10 18 8 9 10 4 4 12 12 17 20 17 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 2 2 11 11 11 11 5 5 9 9 13 13 13 13 13 13 9 9 9 18 18 18 13 13 13 13 18 18 19 5 5 12 15 12 15 6 9 7 7 14 15 14 15 14 15 5 5 5 16 16 16 8 14 8 14 7 7 21 -32.2307 79.8113 147.1575 -77.7264 -104.9509 30.1652 62.7768 -46.7923 80.2936 -32.9165 66.8327 -43.5933 -154.4308 95.1432 -14.3133 -124.7394 -80.4649 153.4583 22.1249 60.8886 -42.8343 -171.0794 71.299 -36.1302 -170.0475 82.5234 -179.5643 -45.4962 -23.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186704954 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:-.0711,2.2267,.0758;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4449;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4236,1.7381;2.2992,.3558,1.988; 0.000000 0.975884 0.000000 0.968177 1.532988 0.000000 1.686543 2.147443 2.140216 0.000000 2.799423 1.847475 3.056227 3.525346 0.000000 3.209374 2.328405 3.238136 4.189682 0.959925 0.000000 4.135059 3.644403 3.932310 3.974485 2.872072 3.071991 0.000000 3.825458 3.563978 3.560464 3.402050 3.314000 3.610297 1.008965 0.000000 3.092567 2.271124 3.227176 3.422361 0.969891 1.521429 1.946502 2.457808 0.000000 4.990984 4.478161 4.849375 4.646989 3.553273 3.796676 0.958131 1.585330 2.593892 0.000000 2.663971 3.049343 2.992625 0.989859 4.171775 4.883216 4.060438 3.357792 3.877354 4.582458 0.000000 3.114049 3.696241 3.424481 1.555587 5.021422 5.708368 4.964190 4.198568 4.796606 5.484884 0.957888 0.000000 3.708354 3.853514 3.340551 2.931570 4.305957 4.653474 2.575169 1.571907 3.628940 3.065130 2.669949 3.260905 0.000000 3.394564 3.650911 2.809641 2.988052 4.293399 4.493193 2.911026 2.028337 3.759046 3.584008 2.980782 3.472968 0.967246 0.000000 3.228859 3.470389 3.078520 2.109016 4.183384 4.693871 3.007622 2.075936 3.607060 3.508480 1.698181 2.305155 0.988142 1.544903 0.000000 4.313163 3.902355 3.705481 5.031302 3.316875 2.742894 2.676204 3.026593 3.026312 3.409062 5.503783 6.260296 3.904912 3.491250 4.488024 0.000000 5.232772 4.856777 4.570054 5.892565 4.216154 3.603134 3.215664 3.576039 3.872390 3.780665 6.300371 7.039747 4.422110 4.008158 5.132144 0.958243 0.000000 4.230850 3.757362 3.748043 4.659774 3.002662 2.659706 1.720814 2.196522 2.453635 2.426649 5.008575 5.832105 3.333369 3.150406 3.925023 0.982601 1.554620 0.000000 2.928296 3.204430 1.986706 3.569696 3.997706 3.840117 3.704046 3.267159 3.859950 4.602855 4.081098 4.513584 2.947917 2.059189 3.268910 2.716220 3.301146 2.983564 0.000000 3.297871 3.284824 2.449466 4.041030 3.606586 3.278499 3.221695 3.028541 3.431519 4.116417 4.563364 5.140045 3.174568 2.426160 3.637082 1.747827 2.352816 2.151437 0.981650 0.000000 3.574232 3.944104 2.606532 4.324484 4.808632 4.550332 4.596587 4.169481 4.750986 5.478243 4.847870 5.157979 3.739245 2.791523 4.079169 3.230109 3.647158 3.690306 0.958104 1.558919 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.352,1.5011,.9342;.7238,1.8803,.2909;.8169,.8788,1.4477;2.3555,.5138,.0055;-.6365,2.1233,-.9354;-1.4636,2.1751,-.4508;-1.0706,-.6222,-1.6583;-.3331,-1.1633,-1.2326;-.6801,1.2651,-1.385;-1.238,-.9977,-2.5237;2.8024,-.2005,-.5141;3.6215,-.3882,-.0543;.7582,-1.9132,-.3855;.4823,-1.7549,.5279;1.5902,-1.3894,-.4848;-2.6113,-.1375,.4756;-3.3833,-.6964,.5747;-2.2013,-.3794,-.384;-.4,-.5971,1.9844;-1.2614,-.4135,1.551;-.5828,-.7632,2.9101; 1.3700993 0.9807430 0.9266199 -19.14778 -19.14482 -19.14102 -19.12633 -19.11833 -19.11643 -19.10898 -1.04765 -1.03307 -1.02908 -1.01956 -1.01544 -1.00169 -0.99237 -0.57529 -0.55918 -0.55150 -0.53751 -0.53514 -0.52592 -0.52166 -0.45009 -0.43245 -0.42116 -0.40565 -0.39371 -0.39089 -0.36814 -0.34859 -0.34208 -0.33746 -0.32074 -0.31917 -0.31423 -0.30563 -0.01014 0.02602 0.03255 0.04782 0.05349 0.09165 0.10169 0.10209 0.11220 0.11998 0.13585 0.14019 0.15036 0.15323 0.16004 0.17316 0.17970 0.19210 0.19391 0.19738 0.20619 0.21154 0.22358 0.23408 0.24269 0.24822 0.25526 0.25818 0.26317 0.26920 0.27918 0.28457 0.29203 0.30178 0.30731 0.32395 0.35240 0.35895 0.41604 0.41784 0.44040 0.47981 0.49495 0.50508 0.51091 0.52795 0.53098 0.54844 0.56144 0.56475 0.57433 0.59663 0.60342 0.62799 0.65565 0.66141 0.88907 0.91605 0.93636 0.95917 0.96927 0.98689 0.99470 1.00518 1.01103 1.02108 1.02893 1.03668 1.05015 1.06053 1.06565 1.06912 1.07446 1.08964 1.09000 1.11452 1.12040 1.19471 1.22966 1.24390 1.26557 1.28070 1.29317 1.30271 1.30907 1.33250 1.34994 1.35696 1.37782 1.38897 1.41412 1.41870 1.45652 1.46582 1.49282 1.53082 1.54136 1.55514 1.57371 1.58538 1.60639 1.63273 1.65012 1.66275 1.68178 1.73367 1.74828 1.75744 1.77159 1.78757 1.81745 1.83662 2.00770 2.02774 2.03314 2.03722 2.04304 2.13892 2.18973 2.22625 2.28771 2.30987 2.32312 2.34907 2.40648 2.43485 2.48246 2.50250 2.51789 2.55377 2.57143 2.64941 2.66993 2.67756 2.69702 2.71466 2.75990 2.79648 2.83202 2.83828 3.05806 3.06571 3.07779 3.10590 3.11185 3.11462 3.12875 3.13276 3.14195 3.15279 3.15824 3.18324 3.19529 3.21960 3.28987 3.30669 3.32405 3.32463 3.34801 3.36370 3.37498 3.65418 3.66441 3.69198 3.70077 3.71516 3.76328 3.78457 3.88894 3.89590 3.90076 3.90821 3.92586 3.93023 3.94806 4.96202 4.97729 4.98911 5.00157 5.01326 5.02603 5.05700 5.35653 5.38497 5.38695 5.41072 5.41881 5.47159 5.48783 5.63329 5.65893 5.66864 5.67747 5.69596 5.70211 5.72358 49.86477 49.88251 49.89536 49.90903 49.92299 49.94362 49.96924 1-A. -3.5350 -2.7037 1.6041 4.7306 -36.9110 -56.6808 -39.1851 1.2142 2.0476 -0.6791 7.3480 -12.4219 5.0739 1.2142 2.0476 -0.6791 -6.4424 -2.2287 10.0820 -15.9895 -21.5179 10.5477 -19.8954 -21.5653 5.5341 -5.8814 -589.8203 -579.4773 -287.8846 13.9529 20.9826 -1.7221 6.8149 4.3251 1.9137 -211.8931 -211.3672 -162.2657 -15.1532 -8.9807 12.8418 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; 0.000000 0.978420 0.000000 0.970712 1.530463 0.000000 1.730267 2.231804 2.205862 0.000000 2.807604 1.858669 3.030269 3.667281 0.000000 3.202340 2.347105 3.166026 4.283973 0.965530 0.000000 4.227014 3.720011 4.051849 4.160177 2.880606 3.008077 0.000000 3.875612 3.591090 3.640331 3.552523 3.275124 3.479877 1.004721 0.000000 3.137680 2.308152 3.279581 3.582691 0.972261 1.517969 1.976908 2.449209 0.000000 5.081561 4.561989 4.965669 4.821482 3.610491 3.791851 0.961325 1.584840 2.657445 0.000000 2.697123 3.113375 3.045704 0.988525 4.300109 4.948892 4.220510 3.495898 4.017578 4.732765 0.000000 3.218964 3.791630 3.598509 1.568006 5.149714 5.803370 5.170428 4.412417 4.938463 5.660477 0.960535 0.000000 3.640953 3.782196 3.281427 2.962587 4.221736 4.455039 2.620606 1.625833 3.608440 3.130534 2.726360 3.466915 0.000000 3.278634 3.521429 2.697664 2.993509 4.131369 4.212196 2.960695 2.094625 3.691292 3.654581 3.021716 3.705562 0.971606 0.000000 3.229797 3.484891 3.086094 2.168184 4.216418 4.626744 3.109703 2.168940 3.681955 3.607860 1.770896 2.499117 0.982831 1.547282 0.000000 4.268506 3.798232 3.706194 5.114711 3.020606 2.315187 2.697617 3.050765 2.862781 3.464247 5.583276 6.455029 3.913822 3.494335 4.537792 0.000000 5.211359 4.741544 4.612617 6.059971 3.847307 3.069317 3.303738 3.734744 3.677744 3.910638 6.496470 7.368512 4.630478 4.218988 5.345568 0.961403 0.000000 4.295659 3.781136 3.846603 4.837539 2.860983 2.405705 1.760658 2.239306 2.395673 2.483195 5.168372 6.085999 3.377767 3.192362 4.027988 0.984541 1.566433 0.000000 2.920665 3.163036 1.984656 3.647903 3.857799 3.589233 3.774709 3.320248 3.834411 4.674348 4.151956 4.770391 2.885726 1.969214 3.266585 2.758792 3.457355 3.056624 0.000000 3.302303 3.253598 2.466031 4.158186 3.454298 2.998304 3.326567 3.115310 3.414009 4.229276 4.674076 5.404883 3.162782 2.386609 3.686120 1.803728 2.486472 2.245721 0.981336 0.000000 3.606776 3.950384 2.636217 4.392385 4.708683 4.347464 4.654517 4.196933 4.752218 5.530671 4.894147 5.405253 3.629033 2.664428 4.028777 3.314029 3.837704 3.767490 0.961675 1.561538 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3313,1.7668,.1987;.6464,1.8316,-.4971;.8478,1.4057,.9591;2.4544,.541,-.2808;-.8498,1.5015,-1.5492;-1.6352,1.598,-.9958;-1.1164,-1.3527,-1.2659;-.3385,-1.6165,-.6874;-.8224,.5465,-1.7294;-1.267,-2.0686,-1.8896;2.9005,-.316,-.4896;3.8239,-.2215,-.2427;.8273,-1.832,.4252;.5626,-1.2685,1.1712;1.6723,-1.4436,.1071;-2.583,.0877,.481;-3.4826,-.163,.709;-2.2513,-.5749,-.1674;-.327,.2462,2.061;-1.2175,.2478,1.6485;-.4552,.3742,3.0055; 1.4131500 0.9555276 0.9110686 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= 3.30D-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 -1.39076185e+00 -1.06371132e+00 6.31087885e-01 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 -0.000103615 0.001708087 -0.001792587 -0.002525085 -0.000366589 0.001047454 0.002287243 -0.001870092 0.002466551 -0.000080230 0.001920771 0.000724475 0.000357995 0.003700776 -0.001487811 -0.000645246 -0.001485311 0.003926852 -0.001681504 0.002260252 0.002204175 0.000272393 -0.000745059 -0.001248709 0.000823901 -0.003668750 -0.001634719 -0.001564055 -0.002570445 -0.001865323 -0.000785451 -0.002207685 -0.000984640 0.001632318 0.002746072 -0.002439961 -0.000157266 -0.001046136 -0.000813526 0.002214404 0.001388302 0.002853529 0.000672851 0.000164264 -0.000869985 -0.000025022 0.003688550 0.000483836 0.000135490 -0.002945041 0.002189884 -0.001392771 -0.001733140 -0.001909274 -0.001264174 0.001808156 -0.005442621 -0.000688513 -0.001332182 0.002350740 0.002516336 0.000585200 0.002241660 0.005442621 0.001958619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323704491848 -535.323704940268 -0.000000448420 -535.323704930946 0.000000009322 -535.323704953824 -0.000000022878 -535.323704953902 -0.000000000079 -535.323704953934 -0.000000000032 -535.323704953930 0.000000000005 -535.323704954 7 5.336071049800e+02 -2.055295707993e+03 5.919272093809e+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) PT5108.200S Mon Apr 24 06:50:21 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 -0.679136 0.393033 0.336980 0.404481 -0.607742 0.265148 -0.777270 0.407844 0.344631 0.304682 -0.702507 0.270975 -0.632138 0.300400 0.404414 -0.681129 0.286684 0.387490 -0.721221 0.392393 0.301988 -0.00000 -19.15339 -19.14978 -19.14087 -19.11976 -19.11451 -19.11310 -19.10442 -1.04829 -1.03496 -1.02768 -1.01190 -1.00886 -0.99681 -0.98752 -0.57767 -0.56098 -0.55097 -0.53456 -0.52627 -0.52134 -0.51451 -0.44881 -0.43063 -0.42246 -0.40376 -0.38924 -0.38664 -0.36276 -0.35080 -0.34230 -0.33927 -0.31658 -0.31325 -0.30993 -0.30127 -0.01036 0.02431 0.03152 0.04716 0.06249 0.09389 0.10063 0.10349 0.11242 0.11376 0.13752 0.14097 0.15283 0.15621 0.16842 0.17824 0.18227 0.18413 0.19536 0.20398 0.20804 0.21216 0.22456 0.23528 0.24130 0.24752 0.25072 0.25636 0.25894 0.26508 0.27508 0.28172 0.28536 0.29621 0.30720 0.31785 0.35216 0.37196 0.41065 0.42682 0.43120 0.48007 0.49908 0.50435 0.51363 0.52725 0.53925 0.55309 0.55675 0.56429 0.57964 0.59370 0.61686 0.62730 0.64854 0.65567 0.88853 0.91518 0.93396 0.96888 0.97906 0.98064 0.98989 0.99332 1.00760 1.01380 1.02571 1.03722 1.04439 1.04922 1.05420 1.06877 1.07760 1.08601 1.09466 1.11160 1.13418 1.18479 1.24002 1.25047 1.26038 1.28000 1.29614 1.30271 1.31970 1.34424 1.35153 1.35653 1.37947 1.38422 1.40019 1.41330 1.46266 1.47470 1.48130 1.52243 1.52594 1.55474 1.57430 1.58631 1.61308 1.63613 1.66032 1.67697 1.68226 1.72592 1.74444 1.76838 1.78787 1.80176 1.82357 1.85051 2.00725 2.01529 2.03184 2.03771 2.06322 2.15707 2.17873 2.23600 2.28598 2.30331 2.31710 2.32086 2.38185 2.40682 2.45206 2.47326 2.47724 2.49157 2.57159 2.62988 2.64499 2.66227 2.69063 2.70771 2.74588 2.78778 2.82475 2.83979 3.05048 3.06823 3.07606 3.10220 3.11568 3.12234 3.12784 3.13130 3.13355 3.15011 3.15728 3.17502 3.19641 3.21869 3.28853 3.30156 3.31673 3.32655 3.34601 3.37369 3.37907 3.66892 3.67286 3.68263 3.70032 3.71324 3.75467 3.77179 3.88061 3.88550 3.90095 3.90429 3.92768 3.93409 3.94997 4.96213 4.97345 4.98640 4.99425 5.00784 5.03251 5.05697 5.35602 5.38457 5.39832 5.39967 5.42113 5.46557 5.49396 5.62535 5.63705 5.65075 5.66331 5.67314 5.68216 5.71012 49.87216 49.87970 49.88999 49.90607 49.92131 49.93943 49.95958 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 -0.669690 0.383963 0.327436 0.394317 -0.605305 0.278128 -0.766440 0.408076 0.333350 0.308565 -0.694067 0.277259 -0.635531 0.315169 0.380699 -0.688488 0.308511 0.370205 -0.704813 0.374021 0.304636 -0.00000 -1.38951783e+00 -7.41077856e-01 9.84019223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5318 -1.8836 2.5011 4.7199 -33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279 10.0546 -12.1046 2.0500 2.5433 -0.6493 7.1279 -7.6318 -11.4113 33.2151 -18.1587 -9.1130 12.5145 -11.9835 -10.5477 -8.8733 -7.9724 -520.5630 -527.9805 -320.2491 15.3293 -15.2521 2.1703 42.4898 -11.2841 52.7631 -234.8230 -215.0572 -146.0975 -0.4514 1.3996 18.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323705 1.355E-9 2.221E-5 -3.3666136,0.2229405,3.1436731,7.2463849,3.263766,-5.2624757 C01 [X(H14O7)] 0.7015144 -1.354535 1.058944 -0.000010174 -0.000000857 -0.000000138 -0.000008510 0.000019122 0.000047384 0.000008769 0.000001967 0.000003412 0.000022331 -0.000039728 -0.000020742 0.000019079 0.000007127 -0.000030834 0.000002508 0.000001557 0.000008948 -0.000073779 -0.000008253 0.000010837 0.000058432 0.000028646 0.000000905 -0.000022592 -0.000020752 -0.000007552 0.000008780 -0.000011800 -0.000008441 -0.000013216 0.000033345 -0.000021521 0.000002903 0.000004580 -0.000009659 -0.000029490 -0.000004758 -0.000019656 0.000003573 -0.000003248 0.000024003 0.000008031 -0.000010000 0.000016510 -0.000056270 -0.000021261 0.000019734 0.000000898 -0.000006181 0.000006881 0.000057117 0.000022473 -0.000009907 -0.000010817 -0.000000721 -0.000008892 0.000023405 0.000007590 -0.000005936 0.000009021 0.000001154 0.000004664 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF23 gas 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; Optimization 7H2O-solo/ CONF23 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 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/gas/CONF23/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 1 1 1 2 4 5 5 7 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 4 5 11 6 9 8 9 10 18 13 12 15 14 15 17 18 20 20 21 0.9784 0.9707 1.7303 1.8587 0.9885 0.9655 0.9723 1.0047 1.9769 0.9613 1.7607 1.6258 0.9605 1.7709 0.9716 0.9828 0.9614 0.9845 1.8037 0.9813 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 2 2 6 8 8 8 9 9 10 5 4 4 12 8 8 14 17 17 18 7 20 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 3 4 4 5 6 9 9 9 10 18 10 18 18 7 12 15 15 14 15 15 18 20 20 16 21 103.4781 107.7072 106.0675 162.5998 108.2163 104.8719 103.1361 105.7905 107.4139 104.8228 125.9178 79.498 129.259 153.6399 107.114 99.6645 130.0026 104.6699 110.0375 104.6835 107.2094 125.3137 103.3571 157.7136 106.9596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 1 7 11 16 1 7 11 16 4 8 15 20 4 8 15 20 11 13 13 19 11 13 13 19 7 1 3 2 7 1 3 2 -1 -1 -1 -1 -2 -2 -2 -2 166.9826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.18 164.5915 168.8746 187.5839 171.9757 172.9709 192.3288 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 3 4 2 2 3 3 1 1 2 6 9 9 10 10 18 18 8 10 18 8 9 10 4 4 12 12 17 20 17 18 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 2 2 11 11 11 11 5 5 9 9 13 13 13 13 13 13 9 9 9 18 18 18 13 13 13 13 18 18 19 19 5 5 12 15 12 15 6 9 7 7 14 15 14 15 14 15 5 5 5 16 16 16 8 14 8 14 7 7 21 21 -32.2307 79.8113 147.1575 -77.7264 -104.9509 30.1652 62.7768 -46.7923 80.2936 -32.9165 66.8327 -43.5933 -154.4308 95.1432 -14.3133 -124.7394 -80.4649 153.4583 22.1249 60.8886 -42.8343 -171.0794 71.299 -36.1302 -170.0475 82.5234 -179.5643 -45.4962 -23.9513 -144.6317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00071 0.00100 0.00124 0.00176 0.00198 0.00404 0.00422 0.00468 0.00604 0.00729 0.00917 0.01088 0.01189 0.01204 0.01347 0.01413 0.01552 0.01598 0.01705 0.01784 0.02029 0.02213 0.02333 0.02379 0.02443 0.02516 0.02594 0.03164 0.03227 0.03735 0.04955 0.05499 0.05979 0.06434 0.07595 0.07939 0.08704 0.10228 0.12670 0.15441 0.39151 0.39806 0.43848 0.45510 0.46868 0.47642 0.48462 0.49400 0.49990 0.52324 0.52917 0.54187 0.54254 0.54339 0.54507 1.14932 Angle between quadratic step and forces= 67.93 degrees. 1 2 3 0.00140017 0.00000523 0.00000000 0.00000563 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.84895 1.83438 3.26973 3.51238 1.86804 1.82459 1.83731 1.89865 3.73582 1.81664 3.32716 3.07238 1.81515 3.34651 1.83607 1.85728 1.81679 1.86051 3.40855 1.85446 1.81730 1.80603 1.87985 1.85123 2.83790 1.88873 1.83036 1.80006 1.84639 1.87473 1.82950 2.19768 1.38750 2.25599 2.68152 1.86949 1.73947 2.26897 1.82683 1.92052 1.82707 1.87116 2.18714 1.80392 2.75262 1.86680 2.91440 3.02256 2.87266 2.94742 3.27396 3.00154 3.01891 3.35677 -0.56253 1.39297 2.56838 -1.35658 -1.83174 0.52648 1.09566 -0.81668 1.40139 -0.57450 1.16645 -0.76085 -2.69533 1.66056 -0.24981 -2.17711 -1.40438 2.67835 0.38615 1.06271 -0.74760 -2.98590 1.24440 -0.63059 -2.96789 1.44030 -3.13399 -0.79406 -0.41803 -2.52430 0.00001 0.00001 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00166 -0.00020 -0.00015 0.00005 -0.00002 0.00019 0.00110 0.00002 0.00001 -0.00092 0.00002 0.00110 0.00006 -0.00008 0.00002 0.00003 0.00185 -0.00008 0.00002 0.00009 0.00024 0.00050 0.00020 -0.00045 0.00200 -0.00003 -0.00096 -0.00025 -0.00133 0.00266 0.00057 -0.00097 -0.00267 -0.00004 -0.00156 0.00051 0.00008 0.00062 0.00026 -0.00005 0.00013 -0.00129 0.00143 0.00002 0.00056 0.00086 0.00031 -0.00082 -0.00021 0.00026 -0.00056 0.00076 -0.00626 -0.00556 0.00022 -0.00015 0.00068 0.00031 0.00519 0.00452 -0.00247 -0.00270 0.00109 0.00037 0.00364 0.00292 0.00075 0.00003 0.00237 0.00147 0.00124 0.00423 0.00493 0.00121 0.00063 0.00028 -0.00080 -0.00114 -0.00554 -0.00626 0.00061 0.00205 0.00002 -0.00004 0.00166 -0.00020 -0.00015 0.00005 -0.00002 0.00019 0.00111 0.00002 0.00001 -0.00092 0.00002 0.00110 0.00006 -0.00008 0.00002 0.00003 0.00185 -0.00008 0.00002 0.00009 0.00023 0.00050 0.00020 -0.00045 0.00200 -0.00004 -0.00096 -0.00026 -0.00133 0.00266 0.00057 -0.00098 -0.00267 -0.00004 -0.00156 0.00051 0.00008 0.00062 0.00026 -0.00005 0.00013 -0.00129 0.00143 0.00002 0.00056 0.00086 0.00031 -0.00082 -0.00021 0.00026 -0.00056 0.00076 -0.00625 -0.00556 0.00022 -0.00015 0.00068 0.00031 0.00519 0.00452 -0.00247 -0.00270 0.00109 0.00037 0.00364 0.00292 0.00075 0.00003 0.00237 0.00147 0.00123 0.00423 0.00493 0.00122 0.00063 0.00028 -0.00080 -0.00114 -0.00554 -0.00626 0.00061 0.00205 1.84897 1.83434 3.27139 3.51217 1.86789 1.82463 1.83729 1.89884 3.73692 1.81666 3.32717 3.07146 1.81516 3.34760 1.83613 1.85720 1.81680 1.86055 3.41041 1.85437 1.81732 1.80612 1.88008 1.85173 2.83810 1.88828 1.83236 1.80003 1.84544 1.87447 1.82817 2.20034 1.38808 2.25502 2.67885 1.86945 1.73792 2.26948 1.82691 1.92114 1.82733 1.87111 2.18727 1.80264 2.75405 1.86682 2.91496 3.02342 2.87297 2.94660 3.27375 3.00181 3.01835 3.35753 -0.56879 1.38741 2.56860 -1.35673 -1.83106 0.52680 1.10085 -0.81216 1.39892 -0.57720 1.16754 -0.76047 -2.69169 1.66348 -0.24907 -2.17708 -1.40201 2.67983 0.38739 1.06694 -0.74267 -2.98468 1.24503 -0.63031 -2.96868 1.43916 -3.13953 -0.80031 -0.41742 -2.52225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.004610 0.001402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.729831e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.4562709953 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) -0.0185823173 0.000000 0.978420 0.000000 0.970712 1.530463 0.000000 1.730267 2.231804 2.205862 0.000000 2.807604 1.858669 3.030269 3.667281 0.000000 3.202340 2.347105 3.166026 4.283973 0.965530 0.000000 4.227014 3.720011 4.051849 4.160177 2.880606 3.008077 0.000000 3.875612 3.591090 3.640331 3.552523 3.275124 3.479877 1.004721 0.000000 3.137680 2.308152 3.279581 3.582691 0.972261 1.517969 1.976908 2.449209 0.000000 5.081561 4.561989 4.965669 4.821482 3.610491 3.791851 0.961325 1.584840 2.657445 0.000000 2.697123 3.113375 3.045704 0.988525 4.300109 4.948892 4.220510 3.495898 4.017578 4.732765 0.000000 3.218964 3.791630 3.598509 1.568006 5.149714 5.803370 5.170428 4.412417 4.938463 5.660477 0.960535 0.000000 3.640953 3.782196 3.281427 2.962587 4.221736 4.455039 2.620606 1.625833 3.608440 3.130534 2.726360 3.466915 0.000000 3.278634 3.521429 2.697664 2.993509 4.131369 4.212196 2.960695 2.094625 3.691292 3.654581 3.021716 3.705562 0.971606 0.000000 3.229797 3.484891 3.086094 2.168184 4.216418 4.626744 3.109703 2.168940 3.681955 3.607860 1.770896 2.499117 0.982831 1.547282 0.000000 4.268506 3.798232 3.706194 5.114711 3.020606 2.315187 2.697617 3.050765 2.862781 3.464247 5.583276 6.455029 3.913822 3.494335 4.537792 0.000000 5.211359 4.741544 4.612617 6.059971 3.847307 3.069317 3.303738 3.734744 3.677744 3.910638 6.496470 7.368512 4.630478 4.218988 5.345568 0.961403 0.000000 4.295659 3.781136 3.846603 4.837539 2.860983 2.405705 1.760658 2.239306 2.395673 2.483195 5.168372 6.085999 3.377767 3.192362 4.027988 0.984541 1.566433 0.000000 2.920665 3.163036 1.984656 3.647903 3.857799 3.589233 3.774709 3.320248 3.834411 4.674348 4.151956 4.770391 2.885726 1.969214 3.266585 2.758792 3.457355 3.056624 0.000000 3.302303 3.253598 2.466031 4.158186 3.454298 2.998304 3.326567 3.115310 3.414009 4.229276 4.674076 5.404883 3.162782 2.386609 3.686120 1.803728 2.486472 2.245721 0.981336 0.000000 3.606776 3.950384 2.636217 4.392385 4.708683 4.347464 4.654517 4.196933 4.752218 5.530671 4.894147 5.405253 3.629033 2.664428 4.028777 3.314029 3.837704 3.767490 0.961675 1.561538 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3313,1.7668,.1987;.6464,1.8316,-.4971;.8478,1.4057,.9591;2.4544,.541,-.2808;-.8498,1.5015,-1.5492;-1.6352,1.598,-.9958;-1.1164,-1.3527,-1.2659;-.3385,-1.6165,-.6874;-.8224,.5465,-1.7294;-1.267,-2.0686,-1.8896;2.9005,-.316,-.4896;3.8239,-.2215,-.2427;.8273,-1.832,.4252;.5626,-1.2685,1.1712;1.6723,-1.4436,.1071;-2.583,.0877,.481;-3.4826,-.163,.709;-2.2513,-.5749,-.1674;-.327,.2462,2.061;-1.2175,.2478,1.6485;-.4552,.3742,3.0055; 1.4131500 0.9555276 0.9110686 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= 3.30D-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 -535.323704953928 -535.323704954 1 5.336071020590e+02 -2.055295707916e+03 5.919272122248e+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 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.14D+01 1.06D+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= 1.70D+00 1.85D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.41D-02 1.35D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.46D-05 6.90D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.20D-08 2.67D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.67D-11 6.39D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.52D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.731 -0.390 58.128 0.002 1.039 59.619 76.009 -0.606 68.200 -0.380 2.264 71.392 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1643.400S Mon Apr 24 06:53:48 2023 -19.15339 -19.14978 -19.14087 -19.11976 -19.11451 -19.11310 -19.10442 -1.04829 -1.03496 -1.02768 -1.01190 -1.00886 -0.99681 -0.98752 -0.57767 -0.56098 -0.55097 -0.53456 -0.52627 -0.52134 -0.51451 -0.44881 -0.43063 -0.42246 -0.40376 -0.38924 -0.38664 -0.36276 -0.35080 -0.34230 -0.33927 -0.31658 -0.31325 -0.30993 -0.30127 -0.01036 0.02431 0.03152 0.04716 0.06249 0.09389 0.10063 0.10349 0.11242 0.11376 0.13752 0.14097 0.15283 0.15621 0.16842 0.17824 0.18227 0.18413 0.19536 0.20398 0.20804 0.21216 0.22456 0.23528 0.24130 0.24752 0.25072 0.25636 0.25894 0.26508 0.27508 0.28172 0.28536 0.29621 0.30720 0.31785 0.35216 0.37196 0.41065 0.42682 0.43120 0.48007 0.49908 0.50435 0.51363 0.52725 0.53925 0.55309 0.55675 0.56429 0.57964 0.59370 0.61686 0.62730 0.64854 0.65567 0.88853 0.91518 0.93396 0.96888 0.97906 0.98064 0.98989 0.99332 1.00760 1.01380 1.02571 1.03722 1.04439 1.04922 1.05420 1.06877 1.07760 1.08601 1.09466 1.11160 1.13418 1.18479 1.24002 1.25047 1.26038 1.28000 1.29614 1.30271 1.31970 1.34424 1.35153 1.35653 1.37947 1.38422 1.40019 1.41330 1.46266 1.47470 1.48130 1.52243 1.52594 1.55474 1.57430 1.58631 1.61308 1.63613 1.66032 1.67697 1.68226 1.72592 1.74444 1.76838 1.78787 1.80176 1.82357 1.85051 2.00725 2.01529 2.03184 2.03771 2.06322 2.15707 2.17873 2.23600 2.28598 2.30331 2.31710 2.32086 2.38185 2.40682 2.45206 2.47326 2.47724 2.49157 2.57159 2.62988 2.64499 2.66227 2.69063 2.70771 2.74588 2.78778 2.82475 2.83979 3.05048 3.06823 3.07606 3.10220 3.11568 3.12234 3.12784 3.13130 3.13355 3.15011 3.15728 3.17502 3.19641 3.21869 3.28853 3.30156 3.31673 3.32655 3.34601 3.37369 3.37907 3.66892 3.67286 3.68263 3.70032 3.71324 3.75467 3.77179 3.88061 3.88550 3.90095 3.90429 3.92768 3.93409 3.94997 4.96213 4.97345 4.98640 4.99425 5.00784 5.03251 5.05697 5.35602 5.38457 5.39832 5.39967 5.42113 5.46557 5.49396 5.62535 5.63705 5.65075 5.66331 5.67314 5.68216 5.71012 49.87216 49.87970 49.88999 49.90607 49.92131 49.93943 49.95958 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 -0.669690 0.383963 0.327436 0.394317 -0.605305 0.278128 -0.766440 0.408076 0.333350 0.308565 -0.694067 0.277259 -0.635531 0.315169 0.380698 -0.688488 0.308511 0.370205 -0.704813 0.374021 0.304636 -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 0.041708 0.006173 -0.049799 -0.022491 0.060336 -0.009772 -0.026156 0.00000 -1.38951775e+00 -7.41077785e-01 9.84019240e-01 6.67313428e+01 -3.89699341e-01 5.81283892e+01 2.26999079e-03 1.03904985e+00 5.96185903e+01 -3.7280 0.0001 0.0006 0.0012 1.3584 3.6350 57.7914 61.4896 69.7150 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 57.7903 61.4880 69.7145 83.4930 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-0.329344 -0.758342 21 0.414768e+00 -0.382195 -0.880037 22 0.387975e+00 -0.411197 -0.946815 23 0.350572e+00 -0.455223 -1.048189 24 0.303817e+00 -0.517388 -1.191331 25 0.289279e+00 -0.538683 -1.240362 26 0.282855e+00 -0.548436 -1.262820 27 0.266468e+00 -0.574355 -1.322501 0.589551e+06 5.770521 13.287116 1 0.410901e+01 0.613738 1.413183 2 0.389485e+01 0.590491 1.359656 3 0.350046e+01 0.544125 1.252894 4 0.301543e+01 0.479349 1.103741 5 0.286838e+01 0.457637 1.053749 6 0.257564e+01 0.410885 0.946099 7 0.194243e+01 0.288344 0.663938 8 0.180902e+01 0.257442 0.592783 9 0.165418e+01 0.218583 0.503306 10 0.155356e+01 0.191328 0.440549 11 0.149983e+01 0.176041 0.405349 12 0.146957e+01 0.167192 0.384973 13 0.145977e+01 0.164284 0.378277 14 0.139148e+01 0.143476 0.330365 15 0.138202e+01 0.140514 0.323544 16 0.136449e+01 0.134970 0.310780 17 0.133516e+01 0.125533 0.289051 18 0.129256e+01 0.111451 0.256625 19 0.125987e+01 0.100327 0.231011 20 0.118516e+01 0.073775 0.169874 21 0.114964e+01 0.060562 0.139449 22 0.113287e+01 0.054180 0.124754 23 0.111066e+01 0.045580 0.104951 24 0.108507e+01 0.035457 0.081643 25 0.107765e+01 0.032479 0.074785 26 0.107446e+01 0.031191 0.071821 27 0.106657e+01 0.027991 0.064451 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.782486e+06 5.893477 13.570232 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5318 -1.8836 2.5011 4.7199 -33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279 10.0546 -12.1046 2.0500 2.5433 -0.6493 7.1279 -7.6318 -11.4113 33.2151 -18.1587 -9.1130 12.5145 -11.9835 -10.5477 -8.8733 -7.9724 -520.5631 -527.9805 -320.2491 15.3293 -15.2521 2.1703 42.4898 -11.2841 52.7631 -234.8230 -215.0572 -146.0975 -0.4514 1.3996 18.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323705 1.087E-9 2.221E-5 0.1766403 0.1932998 -535.1304051 -535.1294609 -535.189262 -3.3666136,0.2229404,3.1436733,7.2463845,3.2637659,-5.262475 C01 [X(H14O7)] 0.7015144 -1.3545349 1.058944 -0.7770297 -0.0438635 0.0731942 -0.0297236 -0.705574 -0.048098 0.0890112 -0.0516031 -0.8709648 0.5469976 0.1985112 -0.0960346 0.168668 0.4599402 -0.0409326 -0.0618444 -0.0315813 0.2804788 0.3669098 -0.1157944 0.0993021 -0.0794345 0.396591 -0.0367289 0.0670375 -0.0407611 0.3200115 0.3344755 -0.0571562 -0.1675062 -0.0545878 0.2414109 0.0860008 -0.179309 0.0493981 0.8999274 -0.8004321 -0.0842592 0.0857633 -0.1068212 -0.6594868 -0.0451378 0.0920692 -0.0491309 -0.5751358 0.3596655 -0.0316888 -0.0261622 -0.0273317 0.2781636 0.0368916 -0.0134436 -0.0000132 0.2786752 -0.9426733 -0.1558515 0.0695069 -0.0970481 -0.7404384 0.0712258 0.0981867 0.1230724 -0.7876754 0.8870949 0.3683073 -0.2364244 0.3304459 0.4503158 -0.1530113 -0.2081717 -0.1482609 0.3115663 0.3706051 -0.0694572 -0.0368858 -0.0777273 0.4083194 0.0887515 -0.0561552 0.1224046 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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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; 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 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF23 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 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 35 394.4562709953 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) -0.0185823173 0.000000 0.978420 0.000000 0.970712 1.530463 0.000000 1.730267 2.231804 2.205862 0.000000 2.807604 1.858669 3.030269 3.667281 0.000000 3.202340 2.347105 3.166026 4.283973 0.965530 0.000000 4.227014 3.720011 4.051849 4.160177 2.880606 3.008077 0.000000 3.875612 3.591090 3.640331 3.552523 3.275124 3.479877 1.004721 0.000000 3.137680 2.308152 3.279581 3.582691 0.972261 1.517969 1.976908 2.449209 0.000000 5.081561 4.561989 4.965669 4.821482 3.610491 3.791851 0.961325 1.584840 2.657445 0.000000 2.697123 3.113375 3.045704 0.988525 4.300109 4.948892 4.220510 3.495898 4.017578 4.732765 0.000000 3.218964 3.791630 3.598509 1.568006 5.149714 5.803370 5.170428 4.412417 4.938463 5.660477 0.960535 0.000000 3.640953 3.782196 3.281427 2.962587 4.221736 4.455039 2.620606 1.625833 3.608440 3.130534 2.726360 3.466915 0.000000 3.278634 3.521429 2.697664 2.993509 4.131369 4.212196 2.960695 2.094625 3.691292 3.654581 3.021716 3.705562 0.971606 0.000000 3.229797 3.484891 3.086094 2.168184 4.216418 4.626744 3.109703 2.168940 3.681955 3.607860 1.770896 2.499117 0.982831 1.547282 0.000000 4.268506 3.798232 3.706194 5.114711 3.020606 2.315187 2.697617 3.050765 2.862781 3.464247 5.583276 6.455029 3.913822 3.494335 4.537792 0.000000 5.211359 4.741544 4.612617 6.059971 3.847307 3.069317 3.303738 3.734744 3.677744 3.910638 6.496470 7.368512 4.630478 4.218988 5.345568 0.961403 0.000000 4.295659 3.781136 3.846603 4.837539 2.860983 2.405705 1.760658 2.239306 2.395673 2.483195 5.168372 6.085999 3.377767 3.192362 4.027988 0.984541 1.566433 0.000000 2.920665 3.163036 1.984656 3.647903 3.857799 3.589233 3.774709 3.320248 3.834411 4.674348 4.151956 4.770391 2.885726 1.969214 3.266585 2.758792 3.457355 3.056624 0.000000 3.302303 3.253598 2.466031 4.158186 3.454298 2.998304 3.326567 3.115310 3.414009 4.229276 4.674076 5.404883 3.162782 2.386609 3.686120 1.803728 2.486472 2.245721 0.981336 0.000000 3.606776 3.950384 2.636217 4.392385 4.708683 4.347464 4.654517 4.196933 4.752218 5.530671 4.894147 5.405253 3.629033 2.664428 4.028777 3.314029 3.837704 3.767490 0.961675 1.561538 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3313,1.7668,.1987;.6464,1.8316,-.4971;.8478,1.4057,.9591;2.4544,.541,-.2808;-.8498,1.5015,-1.5492;-1.6352,1.598,-.9958;-1.1164,-1.3527,-1.2659;-.3385,-1.6165,-.6874;-.8224,.5465,-1.7294;-1.267,-2.0686,-1.8896;2.9005,-.316,-.4896;3.8239,-.2215,-.2427;.8273,-1.832,.4252;.5626,-1.2685,1.1712;1.6723,-1.4436,.1071;-2.583,.0877,.481;-3.4826,-.163,.709;-2.2513,-.5749,-.1674;-.327,.2462,2.061;-1.2175,.2478,1.6485;-.4552,.3742,3.0055; 1.4131500 0.9555276 0.9110686 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= 3.30D-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 -535.323704953945 -535.323704954 1 5.336071064460e+02 -2.055295709064e+03 5.919272089860e+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. PT32.200S Mon Apr 24 06:53:52 2023 -19.15339 -19.14978 -19.14087 -19.11976 -19.11451 -19.11310 -19.10442 -1.04829 -1.03496 -1.02768 -1.01190 -1.00886 -0.99681 -0.98752 -0.57767 -0.56098 -0.55097 -0.53456 -0.52627 -0.52134 -0.51451 -0.44881 -0.43063 -0.42246 -0.40376 -0.38924 -0.38664 -0.36276 -0.35080 -0.34230 -0.33927 -0.31658 -0.31325 -0.30993 -0.30127 -0.01036 0.02431 0.03152 0.04716 0.06249 0.09389 0.10063 0.10349 0.11242 0.11376 0.13752 0.14097 0.15283 0.15621 0.16842 0.17824 0.18227 0.18413 0.19536 0.20398 0.20804 0.21216 0.22456 0.23528 0.24130 0.24752 0.25072 0.25636 0.25894 0.26508 0.27508 0.28172 0.28536 0.29621 0.30720 0.31785 0.35216 0.37196 0.41065 0.42682 0.43120 0.48007 0.49908 0.50435 0.51363 0.52725 0.53925 0.55309 0.55675 0.56429 0.57964 0.59370 0.61686 0.62730 0.64854 0.65567 0.88853 0.91518 0.93396 0.96888 0.97906 0.98064 0.98989 0.99332 1.00760 1.01380 1.02571 1.03722 1.04439 1.04922 1.05420 1.06877 1.07760 1.08601 1.09466 1.11160 1.13418 1.18479 1.24002 1.25047 1.26038 1.28000 1.29614 1.30271 1.31970 1.34424 1.35153 1.35653 1.37947 1.38422 1.40019 1.41330 1.46266 1.47470 1.48130 1.52243 1.52594 1.55474 1.57430 1.58631 1.61308 1.63613 1.66032 1.67697 1.68226 1.72592 1.74444 1.76838 1.78787 1.80176 1.82357 1.85051 2.00725 2.01529 2.03184 2.03771 2.06322 2.15707 2.17873 2.23600 2.28598 2.30331 2.31710 2.32086 2.38185 2.40682 2.45206 2.47326 2.47724 2.49157 2.57159 2.62988 2.64499 2.66227 2.69063 2.70771 2.74588 2.78778 2.82475 2.83979 3.05048 3.06823 3.07606 3.10220 3.11568 3.12234 3.12784 3.13130 3.13355 3.15011 3.15728 3.17502 3.19641 3.21869 3.28853 3.30156 3.31673 3.32655 3.34601 3.37369 3.37907 3.66892 3.67286 3.68263 3.70032 3.71324 3.75467 3.77179 3.88061 3.88550 3.90095 3.90429 3.92768 3.93409 3.94997 4.96213 4.97345 4.98640 4.99425 5.00784 5.03251 5.05697 5.35602 5.38457 5.39832 5.39967 5.42113 5.46557 5.49396 5.62535 5.63705 5.65075 5.66331 5.67314 5.68216 5.71012 49.87216 49.87970 49.88999 49.90607 49.92131 49.93943 49.95958 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 -0.669691 0.383963 0.327436 0.394317 -0.605305 0.278128 -0.766440 0.408076 0.333350 0.308565 -0.694067 0.277259 -0.635531 0.315169 0.380699 -0.688488 0.308511 0.370205 -0.704813 0.374021 0.304636 -0.00000 -3.5318 -1.8836 2.5011 4.7199 -33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279 10.0546 -12.1046 2.0500 2.5433 -0.6493 7.1279 -7.6318 -11.4113 33.2151 -18.1587 -9.1130 12.5145 -11.9835 -10.5477 -8.8733 -7.9724 -520.5630 -527.9805 -320.2491 15.3293 -15.2521 2.1703 42.4898 -11.2841 52.7631 -234.8230 -215.0572 -146.0975 -0.4514 1.3996 18.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323705 RMSD=1.654e-09 Dipole=0.7015143,-1.3545351,1.058944 Quadrupole=-3.3666133,0.2229404,3.1436729,7.2463852,3.2637664,-5.262476 PG=C01 [X(H14O7)] 0 -0.0505173762 2.2219109216 0.0758452476 0 -0.8979993284 1.7731378404 0.2699668466 0 0.5981814461 1.7108211264 0.5860014992 0 0.3232492508 1.9427194233 -1.5903401216 0 -2.1671259009 0.4742006391 0.6658583752 0 -1.9604294868 0.1048478669 1.5336735102 0 -0.9635809619 -1.8633679154 -0.5110632399 0 -0.1177546333 -1.5200774508 -0.9308165951 0 -1.969629448 -0.2603875531 0.0603276704 0 -1.2978011522 -2.568465839 -1.0725600377 0 0.5901904576 1.5452784436 -2.4551893862 0 1.0597330332 2.2247377892 -2.9455887831 0 1.3000702565 -0.8438650826 -1.3501536058 0 1.6679842369 -0.5066999313 -0.516501079 0 1.1422940054 -0.0415023487 -1.895385538 0 -0.4092171317 -1.515733951 2.1059903534 0 -0.3975361905 -2.2553166332 2.7201367716 0 -0.6345261402 -1.8775927451 1.2185137466 0 1.6220978425 0.1811920506 1.3280863168 0 0.98242403 -0.4191799991 1.767847874 0 2.3651216096 0.288304532 1.9291361193 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 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF23 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 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 35 394.4562709953 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) -0.0185823173 0.000000 0.978420 0.000000 0.970712 1.530463 0.000000 1.730267 2.231804 2.205862 0.000000 2.807604 1.858669 3.030269 3.667281 0.000000 3.202340 2.347105 3.166026 4.283973 0.965530 0.000000 4.227014 3.720011 4.051849 4.160177 2.880606 3.008077 0.000000 3.875612 3.591090 3.640331 3.552523 3.275124 3.479877 1.004721 0.000000 3.137680 2.308152 3.279581 3.582691 0.972261 1.517969 1.976908 2.449209 0.000000 5.081561 4.561989 4.965669 4.821482 3.610491 3.791851 0.961325 1.584840 2.657445 0.000000 2.697123 3.113375 3.045704 0.988525 4.300109 4.948892 4.220510 3.495898 4.017578 4.732765 0.000000 3.218964 3.791630 3.598509 1.568006 5.149714 5.803370 5.170428 4.412417 4.938463 5.660477 0.960535 0.000000 3.640953 3.782196 3.281427 2.962587 4.221736 4.455039 2.620606 1.625833 3.608440 3.130534 2.726360 3.466915 0.000000 3.278634 3.521429 2.697664 2.993509 4.131369 4.212196 2.960695 2.094625 3.691292 3.654581 3.021716 3.705562 0.971606 0.000000 3.229797 3.484891 3.086094 2.168184 4.216418 4.626744 3.109703 2.168940 3.681955 3.607860 1.770896 2.499117 0.982831 1.547282 0.000000 4.268506 3.798232 3.706194 5.114711 3.020606 2.315187 2.697617 3.050765 2.862781 3.464247 5.583276 6.455029 3.913822 3.494335 4.537792 0.000000 5.211359 4.741544 4.612617 6.059971 3.847307 3.069317 3.303738 3.734744 3.677744 3.910638 6.496470 7.368512 4.630478 4.218988 5.345568 0.961403 0.000000 4.295659 3.781136 3.846603 4.837539 2.860983 2.405705 1.760658 2.239306 2.395673 2.483195 5.168372 6.085999 3.377767 3.192362 4.027988 0.984541 1.566433 0.000000 2.920665 3.163036 1.984656 3.647903 3.857799 3.589233 3.774709 3.320248 3.834411 4.674348 4.151956 4.770391 2.885726 1.969214 3.266585 2.758792 3.457355 3.056624 0.000000 3.302303 3.253598 2.466031 4.158186 3.454298 2.998304 3.326567 3.115310 3.414009 4.229276 4.674076 5.404883 3.162782 2.386609 3.686120 1.803728 2.486472 2.245721 0.981336 0.000000 3.606776 3.950384 2.636217 4.392385 4.708683 4.347464 4.654517 4.196933 4.752218 5.530671 4.894147 5.405253 3.629033 2.664428 4.028777 3.314029 3.837704 3.767490 0.961675 1.561538 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3313,1.7668,.1987;.6464,1.8316,-.4971;.8478,1.4057,.9591;2.4544,.541,-.2808;-.8498,1.5015,-1.5492;-1.6352,1.598,-.9958;-1.1164,-1.3527,-1.2659;-.3385,-1.6165,-.6874;-.8224,.5465,-1.7294;-1.267,-2.0686,-1.8896;2.9005,-.316,-.4896;3.8239,-.2215,-.2427;.8273,-1.832,.4252;.5626,-1.2685,1.1712;1.6723,-1.4436,.1071;-2.583,.0877,.481;-3.4826,-.163,.709;-2.2513,-.5749,-.1674;-.327,.2462,2.061;-1.2175,.2478,1.6485;-.4552,.3742,3.0055; 1.4131500 0.9555276 0.9110686 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= 3.30D-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 -535.323704953944 -535.323704954 1 5.336071064460e+02 -2.055295709064e+03 5.919272089860e+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 7.1762 172.77 0.0176 0.000 35 36 0.69035 -535.059985421 2 Singlet-A 7.4056 167.42 0.0389 0.000 33 36 0.55104 34 36 -0.40636 3 Singlet-A 7.5033 165.24 0.0265 0.000 32 36 -0.32685 33 36 0.40086 34 36 0.45808 4 Singlet-A 7.5321 164.61 0.0094 0.000 32 36 0.60763 33 36 0.13251 34 36 0.29668 5 Singlet-A 7.9013 156.92 0.0283 0.000 29 36 -0.16231 30 36 -0.35878 30 37 -0.11817 31 36 0.55103 6 Singlet-A 8.0044 154.90 0.0250 0.000 30 36 0.56263 31 36 0.34805 31 37 -0.18237 7 Singlet-A 8.1352 152.40 0.0169 0.000 29 36 -0.14692 34 38 0.15298 34 39 0.15314 35 37 0.59431 35 38 0.18931 35 39 0.10693 8 Singlet-A 8.1665 151.82 0.0925 0.000 29 36 0.61739 30 37 -0.14906 31 36 0.15336 35 37 0.13990 9 Singlet-A 8.2004 151.19 0.0275 0.000 34 36 -0.12477 34 37 0.19868 34 38 0.33110 34 39 0.29486 35 37 -0.31513 35 38 0.26499 35 39 0.17420 10 Singlet-A 8.3695 148.14 0.0416 0.000 33 37 -0.14236 34 37 -0.13860 34 38 -0.26576 34 39 -0.16002 35 38 0.55228 35 39 0.14060 11 Singlet-A 8.4202 147.25 0.0108 0.000 32 37 -0.32442 33 37 0.56354 34 37 -0.19628 12 Singlet-A 8.4747 146.30 0.0021 0.000 32 37 -0.36088 34 37 0.53988 34 38 -0.22248 13 Singlet-A 8.5513 144.99 0.0022 0.000 32 37 0.48060 33 37 0.35854 34 37 0.28782 34 38 -0.16589 14 Singlet-A 8.6114 143.98 0.0318 0.000 28 36 -0.12354 32 38 -0.17750 33 38 0.63450 34 38 -0.14140 15 Singlet-A 8.6593 143.18 0.0120 0.000 28 36 -0.10747 32 38 0.59579 35 39 -0.27553 16 Singlet-A 8.7613 141.51 0.0091 0.000 28 36 -0.23291 32 38 0.19275 34 38 -0.15565 35 38 -0.21027 35 39 0.54844 35 40 -0.10158 17 Singlet-A 8.7833 141.16 0.0111 0.000 28 36 0.58931 32 38 0.14444 33 38 0.12995 34 38 -0.15165 35 39 0.13072 18 Singlet-A 8.8593 139.95 0.0113 0.000 30 36 0.12089 30 37 0.11454 30 38 -0.14699 31 36 0.13097 31 37 0.37619 31 38 -0.32336 31 39 0.15200 34 38 0.12452 34 39 -0.26074 35 40 -0.12922 19 Singlet-A 8.9048 139.23 0.0066 0.000 29 36 0.14140 30 36 -0.15217 30 37 0.41135 30 39 -0.11524 31 37 -0.34696 33 39 0.10581 33 40 -0.12449 34 38 0.11814 34 39 -0.20033 35 40 -0.16497 20 Singlet-A 8.9328 138.80 0.0310 0.000 30 37 0.38988 31 38 -0.18446 31 39 0.13338 33 39 -0.14521 33 40 0.15679 34 38 -0.17861 34 39 0.26230 35 40 0.26981 PT1460.400S Mon Apr 24 06:56:57 2023 -19.15339 -19.14978 -19.14087 -19.11976 -19.11451 -19.11310 -19.10442 -1.04829 -1.03496 -1.02768 -1.01190 -1.00886 -0.99681 -0.98752 -0.57767 -0.56098 -0.55097 -0.53456 -0.52627 -0.52134 -0.51451 -0.44881 -0.43063 -0.42246 -0.40376 -0.38924 -0.38664 -0.36276 -0.35080 -0.34230 -0.33927 -0.31658 -0.31325 -0.30993 -0.30127 -0.01036 0.02431 0.03152 0.04716 0.06249 0.09389 0.10063 0.10349 0.11242 0.11376 0.13752 0.14097 0.15283 0.15621 0.16842 0.17824 0.18227 0.18413 0.19536 0.20398 0.20804 0.21216 0.22456 0.23528 0.24130 0.24752 0.25072 0.25636 0.25894 0.26508 0.27508 0.28172 0.28536 0.29621 0.30720 0.31785 0.35216 0.37196 0.41065 0.42682 0.43120 0.48007 0.49908 0.50435 0.51363 0.52725 0.53925 0.55309 0.55675 0.56429 0.57964 0.59370 0.61686 0.62730 0.64854 0.65567 0.88853 0.91518 0.93396 0.96888 0.97906 0.98064 0.98989 0.99332 1.00760 1.01380 1.02571 1.03722 1.04439 1.04922 1.05420 1.06877 1.07760 1.08601 1.09466 1.11160 1.13418 1.18479 1.24002 1.25047 1.26038 1.28000 1.29614 1.30271 1.31970 1.34424 1.35153 1.35653 1.37947 1.38422 1.40019 1.41330 1.46266 1.47470 1.48130 1.52243 1.52594 1.55474 1.57430 1.58631 1.61308 1.63613 1.66032 1.67697 1.68226 1.72592 1.74444 1.76838 1.78787 1.80176 1.82357 1.85051 2.00725 2.01529 2.03184 2.03771 2.06322 2.15707 2.17873 2.23600 2.28598 2.30331 2.31710 2.32086 2.38185 2.40682 2.45206 2.47326 2.47724 2.49157 2.57159 2.62988 2.64499 2.66227 2.69063 2.70771 2.74588 2.78778 2.82475 2.83979 3.05048 3.06823 3.07606 3.10220 3.11568 3.12234 3.12784 3.13130 3.13355 3.15011 3.15728 3.17502 3.19641 3.21869 3.28853 3.30156 3.31673 3.32655 3.34601 3.37369 3.37907 3.66892 3.67286 3.68263 3.70032 3.71324 3.75467 3.77179 3.88061 3.88550 3.90095 3.90429 3.92768 3.93409 3.94997 4.96213 4.97345 4.98640 4.99425 5.00784 5.03251 5.05697 5.35602 5.38457 5.39832 5.39967 5.42113 5.46557 5.49396 5.62535 5.63705 5.65075 5.66331 5.67314 5.68216 5.71012 49.87216 49.87970 49.88999 49.90607 49.92131 49.93943 49.95958 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 -0.669691 0.383963 0.327436 0.394317 -0.605305 0.278128 -0.766440 0.408076 0.333350 0.308565 -0.694067 0.277259 -0.635531 0.315169 0.380699 -0.688488 0.308511 0.370205 -0.704813 0.374021 0.304636 -0.00000 -3.5318 -1.8836 2.5011 4.7199 -33.0510 -55.2101 -41.0556 2.5433 -0.6493 7.1279 10.0546 -12.1046 2.0500 2.5433 -0.6493 7.1279 -7.6318 -11.4113 33.2151 -18.1587 -9.1130 12.5145 -11.9835 -10.5477 -8.8733 -7.9724 -520.5630 -527.9805 -320.2491 15.3293 -15.2521 2.1703 42.4898 -11.2841 52.7631 -234.8230 -215.0572 -146.0975 -0.4514 1.3996 18.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323705 RMSD=1.654e-09 PG=C01 [X(H14O7)] 0 -0.0505173762 2.2219109216 0.0758452476 0 -0.8979993284 1.7731378404 0.2699668466 0 0.5981814461 1.7108211264 0.5860014992 0 0.3232492508 1.9427194233 -1.5903401216 0 -2.1671259009 0.4742006391 0.6658583752 0 -1.9604294868 0.1048478669 1.5336735102 0 -0.9635809619 -1.8633679154 -0.5110632399 0 -0.1177546333 -1.5200774508 -0.9308165951 0 -1.969629448 -0.2603875531 0.0603276704 0 -1.2978011522 -2.568465839 -1.0725600377 0 0.5901904576 1.5452784436 -2.4551893862 0 1.0597330332 2.2247377892 -2.9455887831 0 1.3000702565 -0.8438650826 -1.3501536058 0 1.6679842369 -0.5066999313 -0.516501079 0 1.1422940054 -0.0415023487 -1.895385538 0 -0.4092171317 -1.515733951 2.1059903534 0 -0.3975361905 -2.2553166332 2.7201367716 0 -0.6345261402 -1.8775927451 1.2185137466 0 1.6220978425 0.1811920506 1.3280863168 0 0.98242403 -0.4191799991 1.767847874 0 2.3651216096 0.288304532 1.9291361193 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 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:-.0505,2.2219,.0758;-.898,1.7731,.27;.5982,1.7108,.586;.3232,1.9427,-1.5903;-2.1671,.4742,.6659;-1.9604,.1048,1.5337;-.9636,-1.8634,-.5111;-.1178,-1.5201,-.9308;-1.9696,-.2604,.0603;-1.2978,-2.5685,-1.0726;.5902,1.5453,-2.4552;1.0597,2.2247,-2.9456;1.3001,-.8439,-1.3502;1.668,-.5067,-.5165;1.1423,-.0415,-1.8954;-.4092,-1.5157,2.106;-.3975,-2.2553,2.7201;-.6345,-1.8776,1.2185;1.6221,.1812,1.3281;.9824,-.4192,1.7678;2.3651,.2883,1.9291; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF23 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 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 35 394.4562709953 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) -0.0185823173 0.000000 0.978420 0.000000 0.970712 1.530463 0.000000 1.730267 2.231804 2.205862 0.000000 2.807604 1.858669 3.030269 3.667281 0.000000 3.202340 2.347105 3.166026 4.283973 0.965530 0.000000 4.227014 3.720011 4.051849 4.160177 2.880606 3.008077 0.000000 3.875612 3.591090 3.640331 3.552523 3.275124 3.479877 1.004721 0.000000 3.137680 2.308152 3.279581 3.582691 0.972261 1.517969 1.976908 2.449209 0.000000 5.081561 4.561989 4.965669 4.821482 3.610491 3.791851 0.961325 1.584840 2.657445 0.000000 2.697123 3.113375 3.045704 0.988525 4.300109 4.948892 4.220510 3.495898 4.017578 4.732765 0.000000 3.218964 3.791630 3.598509 1.568006 5.149714 5.803370 5.170428 4.412417 4.938463 5.660477 0.960535 0.000000 3.640953 3.782196 3.281427 2.962587 4.221736 4.455039 2.620606 1.625833 3.608440 3.130534 2.726360 3.466915 0.000000 3.278634 3.521429 2.697664 2.993509 4.131369 4.212196 2.960695 2.094625 3.691292 3.654581 3.021716 3.705562 0.971606 0.000000 3.229797 3.484891 3.086094 2.168184 4.216418 4.626744 3.109703 2.168940 3.681955 3.607860 1.770896 2.499117 0.982831 1.547282 0.000000 4.268506 3.798232 3.706194 5.114711 3.020606 2.315187 2.697617 3.050765 2.862781 3.464247 5.583276 6.455029 3.913822 3.494335 4.537792 0.000000 5.211359 4.741544 4.612617 6.059971 3.847307 3.069317 3.303738 3.734744 3.677744 3.910638 6.496470 7.368512 4.630478 4.218988 5.345568 0.961403 0.000000 4.295659 3.781136 3.846603 4.837539 2.860983 2.405705 1.760658 2.239306 2.395673 2.483195 5.168372 6.085999 3.377767 3.192362 4.027988 0.984541 1.566433 0.000000 2.920665 3.163036 1.984656 3.647903 3.857799 3.589233 3.774709 3.320248 3.834411 4.674348 4.151956 4.770391 2.885726 1.969214 3.266585 2.758792 3.457355 3.056624 0.000000 3.302303 3.253598 2.466031 4.158186 3.454298 2.998304 3.326567 3.115310 3.414009 4.229276 4.674076 5.404883 3.162782 2.386609 3.686120 1.803728 2.486472 2.245721 0.981336 0.000000 3.606776 3.950384 2.636217 4.392385 4.708683 4.347464 4.654517 4.196933 4.752218 5.530671 4.894147 5.405253 3.629033 2.664428 4.028777 3.314029 3.837704 3.767490 0.961675 1.561538 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3313,1.7668,.1987;.6464,1.8316,-.4971;.8478,1.4057,.9591;2.4544,.541,-.2808;-.8498,1.5015,-1.5492;-1.6352,1.598,-.9958;-1.1164,-1.3527,-1.2659;-.3385,-1.6165,-.6874;-.8224,.5465,-1.7294;-1.267,-2.0686,-1.8896;2.9005,-.316,-.4896;3.8239,-.2215,-.2427;.8273,-1.832,.4252;.5626,-1.2685,1.1712;1.6723,-1.4436,.1071;-2.583,.0877,.481;-3.4826,-.163,.709;-2.2513,-.5749,-.1674;-.327,.2462,2.061;-1.2175,.2478,1.6485;-.4552,.3742,3.0055; 1.4131500 0.9555276 0.9110686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.97D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.329375484610 -535.345143845787 -0.015768361177 -535.345247727194 -0.000103881408 -535.345306863852 -0.000059136658 -535.345319660541 -0.000012796688 -535.345319876388 -0.000000215847 -535.345319917075 -0.000000040687 -535.345319921907 -0.000000004832 -535.345319921922 -0.000000000015 -535.345319922 9 5.335457814678e+02 -2.055372004883e+03 5.920432148149e+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. PT498.700S Mon Apr 24 06:58:00 2023 -19.15110 -19.14775 -19.13898 -19.11983 -19.11389 -19.11251 -19.10411 -1.04514 -1.03191 -1.02503 -1.01024 -1.00691 -0.99487 -0.98570 -0.57437 -0.55787 -0.54808 -0.53253 -0.52483 -0.51950 -0.51298 -0.44733 -0.42952 -0.42155 -0.40339 -0.38898 -0.38682 -0.36295 -0.34943 -0.34097 -0.33803 -0.31630 -0.31350 -0.31000 -0.30155 -0.01041 0.02363 0.03067 0.04626 0.06143 0.09323 0.10072 0.10340 0.11168 0.11414 0.13721 0.14038 0.15183 0.15471 0.16694 0.17615 0.18098 0.18265 0.19229 0.20147 0.20600 0.20839 0.22049 0.23164 0.24010 0.24389 0.24864 0.25341 0.25535 0.26191 0.26985 0.27749 0.28293 0.29254 0.30189 0.31262 0.33882 0.35754 0.38871 0.40301 0.41421 0.45381 0.46582 0.47357 0.49155 0.49642 0.50838 0.51585 0.52066 0.52479 0.52960 0.55027 0.55923 0.56412 0.59195 0.60139 0.61184 0.63527 0.64213 0.66400 0.67142 0.68834 0.69084 0.70187 0.71625 0.73926 0.74775 0.77204 0.78543 0.78800 0.81827 0.82031 0.82936 0.84210 0.84517 0.84955 0.86456 0.87922 0.88667 0.90053 0.90465 0.91197 0.92279 0.93117 0.93378 0.94828 0.95770 0.96094 0.98101 0.99060 1.00062 1.01506 1.02461 1.03587 1.03975 1.04975 1.06075 1.06351 1.07441 1.09233 1.09588 1.10511 1.11747 1.12634 1.13166 1.14772 1.15251 1.18019 1.18864 1.19704 1.21795 1.22142 1.24365 1.24806 1.26483 1.27868 1.28774 1.29911 1.30158 1.31991 1.33179 1.36021 1.37993 1.38563 1.39233 1.39484 1.41196 1.42265 1.46471 1.49610 1.49883 1.50727 1.52363 1.53100 1.54430 1.55800 1.58196 1.59319 1.61738 1.65448 1.66782 1.68796 1.70227 1.72477 1.76696 1.78307 1.81041 1.86950 1.90270 1.94918 1.97247 1.98545 2.01004 2.06226 2.09398 2.14264 2.16958 2.19510 2.23077 2.25696 2.29143 2.65768 2.66922 2.67911 2.72418 2.73248 2.74537 2.76443 2.79427 2.84427 2.87955 2.90480 2.91542 2.96238 3.00222 3.05292 3.11046 3.14574 3.15545 3.18578 3.20182 3.21751 3.21984 3.23352 3.27250 3.29286 3.31015 3.33152 3.35279 3.36667 3.37433 3.38258 3.39377 3.39723 3.41182 3.42570 3.43500 3.43585 3.44312 3.44609 3.45740 3.47256 3.49147 3.50441 3.51209 3.53761 3.54226 3.56592 3.59884 3.60898 3.78335 3.80256 3.82346 3.84079 3.89366 3.90941 3.96339 4.00098 4.00536 4.02032 4.02722 4.07928 4.10407 4.11672 4.13968 4.16005 4.17640 4.18356 4.21209 4.24420 4.29101 4.31875 4.33470 4.35680 4.36815 4.37342 4.39234 4.40588 4.60979 4.61434 4.63927 4.64741 4.68959 4.69932 4.75179 4.79214 4.81105 4.82759 4.84666 4.87237 4.87639 4.89329 5.04423 5.06187 5.07048 5.08286 5.10913 5.11783 5.14354 5.14781 5.15156 5.16719 5.17776 5.19385 5.22677 5.23361 5.25538 5.27256 5.27670 5.28465 5.28926 5.31143 5.31331 5.33338 5.33640 5.36026 5.37417 5.38874 5.40203 5.41180 5.43976 5.44193 5.45146 5.45942 5.48203 5.48357 5.50715 5.52066 5.53044 5.57157 5.57572 5.59074 5.60004 5.60323 5.61806 5.64005 5.64840 5.67391 5.70340 5.73947 5.74764 5.75706 5.77821 5.78406 5.80919 5.81994 5.85838 5.89596 6.89001 6.94263 6.95365 6.98159 6.98834 6.99660 7.02069 7.02709 7.03847 7.05404 7.07011 7.09247 7.09839 7.14175 14.33592 14.34506 14.34862 14.36125 14.38078 14.38708 14.39808 14.40432 14.41354 14.41845 14.42586 14.42750 14.42962 14.44279 14.44885 14.46148 14.46707 14.47255 14.47887 14.48342 14.49060 14.65915 14.66528 14.66831 14.67836 14.68274 14.69195 14.70204 15.02938 15.04341 15.05060 15.07370 15.08319 15.10562 15.10764 49.98094 50.01015 50.01510 50.03277 50.04575 50.06495 50.08123 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 -0.684891 0.372466 0.314342 0.447318 -0.570886 0.251322 -0.743455 0.487941 0.310949 0.260603 -0.697396 0.229428 -0.677992 0.301132 0.396091 -0.649371 0.261078 0.382803 -0.649159 0.392178 0.265498 -0.00000 -3.3500 -1.7749 2.3306 4.4502 -33.3253 -54.2612 -40.8117 2.2882 -0.7257 6.8562 9.4741 -11.4618 1.9877 2.2882 -0.7257 6.8562 -7.2014 -11.0185 31.9131 -17.0357 -8.6124 12.0604 -11.3525 -9.9520 -9.0968 -7.6200 -526.8332 -519.9885 -319.2218 12.7791 -16.8837 2.2853 39.8470 -10.5664 50.8462 -232.5092 -214.6535 -144.4938 0.7847 1.7353 17.9719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3453199 RMSD=8.112e-09 Dipole=0.64928,-1.2828024,0.9991397 Quadrupole=-3.2399916,0.1125049,3.1274866,6.8596263,3.1371887,-4.9330464 PG=C01 [X(H14O7)] 0 -0.0505173762 2.2219109216 0.0758452476 0 -0.8979993284 1.7731378404 0.2699668466 0 0.5981814461 1.7108211264 0.5860014992 0 0.3232492508 1.9427194233 -1.5903401216 0 -2.1671259009 0.4742006391 0.6658583752 0 -1.9604294868 0.1048478669 1.5336735102 0 -0.9635809619 -1.8633679154 -0.5110632399 0 -0.1177546333 -1.5200774508 -0.9308165951 0 -1.969629448 -0.2603875531 0.0603276704 0 -1.2978011522 -2.568465839 -1.0725600377 0 0.5901904576 1.5452784436 -2.4551893862 0 1.0597330332 2.2247377892 -2.9455887831 0 1.3000702565 -0.8438650826 -1.3501536058 0 1.6679842369 -0.5066999313 -0.516501079 0 1.1422940054 -0.0415023487 -1.895385538 0 -0.4092171317 -1.515733951 2.1059903534 0 -0.3975361905 -2.2553166332 2.7201367716 0 -0.6345261402 -1.8775927451 1.2185137466 0 1.6220978425 0.1811920506 1.3280863168 0 0.98242403 -0.4191799991 1.767847874 0 2.3651216096 0.288304532 1.9291361193