Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF24 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2195,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1948,-.5699; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070863/Gau-93906.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070863/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF24/ #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 5H2O-solo/ CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 9 7 5 11 6 9 8 10 13 12 15 14 15 0.989 0.9582 1.671 1.6685 1.6671 0.9888 0.9585 0.9886 0.9585 0.9886 1.6689 0.9583 1.6839 0.9581 0.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 6 9 9 8 10 10 12 15 15 14 15 15 105.5621 110.2016 113.0842 111.8399 110.618 105.5003 111.604 109.7613 105.3233 105.3197 109.8089 116.9284 113.957 111.4319 106.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 9 10 15 2 4 9 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0908 177.5544 178.2734 175.9546 178.095 182.6833 177.6443 182.8682 182.0705 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 6 4 6 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 -2.5837 117.42 115.4313 -124.565 122.1076 -121.4433 -116.3921 0.057 124.0755 -110.34 -118.3786 7.206 123.6166 3.2626 -117.2217 122.4243 -8.2198 -131.4748 110.4832 -12.7718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.2543559816 15 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= 170 RedAO= T EigKep= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 30 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00072 0.00254 0.00346 0.00456 0.01124 0.01237 0.01435 0.01554 0.01757 0.01841 0.02043 0.02149 0.02658 0.02917 0.03437 0.05510 0.06486 0.07021 0.07795 0.07984 0.08767 0.09432 0.09545 0.10494 0.11434 0.12343 0.14628 0.15986 0.46712 0.48309 0.48853 0.49727 0.49928 0.55823 0.55916 0.55976 0.56110 0.58548 -1.43501040e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86470 1.81629 3.25016 3.24785 3.25267 1.86449 1.81677 1.86444 1.81662 1.86409 3.25145 1.81564 3.28377 1.81599 1.86220 1.85448 1.95000 2.10574 2.06725 1.95161 1.84784 2.07910 1.95504 1.85139 1.85441 1.96701 2.18180 2.08397 1.96960 1.85700 3.05884 3.07633 3.06306 3.07020 3.02601 3.12136 3.16230 3.09357 3.15517 3.11713 -0.25646 1.98895 1.93396 -2.10381 2.11308 -2.01001 -1.86252 0.29758 1.83136 -2.01783 -2.30563 0.12837 1.96787 -0.22352 -2.03913 2.05266 0.06516 -2.23783 2.34328 0.04029 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00038 -0.00031 -0.00036 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00024 0.00001 -0.00008 -0.00002 0.00003 0.00000 -0.00004 0.00013 0.00031 0.00044 0.00010 -0.00049 0.00004 -0.00007 -0.00014 -0.00055 -0.00067 0.00162 0.00071 0.00013 0.00022 0.00007 -0.00021 -0.00022 0.00001 0.00024 0.00023 0.00036 0.00068 0.00000 -0.00022 0.00060 -0.00023 0.00059 -0.00155 -0.00198 -0.00129 -0.00173 0.00378 0.00200 0.00464 0.00286 0.00681 0.00416 0.00590 0.00325 -0.00482 -0.00787 -0.00665 -0.00970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00038 -0.00031 -0.00036 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00024 0.00001 -0.00008 -0.00002 0.00003 -0.00000 -0.00004 0.00013 0.00031 0.00044 0.00010 -0.00049 0.00004 -0.00007 -0.00014 -0.00055 -0.00067 0.00163 0.00072 0.00014 0.00022 0.00007 -0.00021 -0.00022 0.00002 0.00024 0.00023 0.00036 0.00068 -0.00000 -0.00022 0.00060 -0.00023 0.00059 -0.00155 -0.00198 -0.00129 -0.00173 0.00378 0.00200 0.00464 0.00286 0.00680 0.00416 0.00590 0.00326 -0.00482 -0.00787 -0.00665 -0.00970 1.86473 1.81629 3.24978 3.24754 3.25231 1.86452 1.81677 1.86446 1.81662 1.86410 3.25121 1.81565 3.28368 1.81598 1.86223 1.85448 1.94996 2.10586 2.06756 1.95205 1.84793 2.07861 1.95508 1.85132 1.85428 1.96647 2.18113 2.08560 1.97031 1.85714 3.05906 3.07640 3.06285 3.06998 3.02603 3.12160 3.16253 3.09393 3.15585 3.11713 -0.25668 1.98955 1.93373 -2.10323 2.11153 -2.01199 -1.86381 0.29586 1.83515 -2.01583 -2.30099 0.13122 1.97468 -0.21936 -2.03324 2.05591 0.06034 -2.24570 2.33662 0.03058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.012440 0.002755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.809721e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 9 7 5 11 6 9 8 10 13 12 15 14 15 0.9868 0.9611 1.7199 1.7187 1.7212 0.9866 0.9614 0.9866 0.9613 0.9864 1.7206 0.9608 1.7377 0.961 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 6 9 9 8 10 10 12 15 15 14 15 15 106.254 111.7267 120.6498 118.4449 111.8192 105.8733 119.1239 112.0155 106.0769 106.2499 112.7016 125.0081 119.4028 112.8497 106.3985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 1 7 11 1 5 1 7 2 4 9 10 15 2 4 9 10 7 11 5 13 13 7 11 5 13 4 7 13 5 1 4 7 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2605 175.5006 175.9095 173.3777 178.8406 181.1867 177.2484 180.7778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 9 9 6 6 9 9 2 2 8 8 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 4 6 4 6 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 -14.6942 113.9585 110.8078 -120.5395 121.0704 -115.1648 -106.7145 17.0503 104.9295 -115.6131 -132.1026 7.3548 112.7508 -12.8067 -116.8338 117.6087 3.7335 -128.2181 134.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0099284268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2196,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1949,-.5699; 0.000000 0.988991 0.000000 0.958242 1.550751 0.000000 3.571331 3.590222 4.168942 0.000000 2.658506 3.127759 3.175047 1.667121 0.000000 3.049377 3.601597 3.663942 2.210673 0.958548 0.000000 2.656701 1.668518 3.052756 4.133959 4.297648 4.832471 0.000000 3.151840 2.209138 3.640194 4.725848 4.885926 5.281981 0.958484 0.000000 1.671015 2.216252 2.228487 2.217494 0.988579 1.550027 3.565398 4.150818 0.000000 3.120792 2.208288 3.614480 3.582248 4.116462 4.689500 0.988554 1.548135 3.574982 0.000000 4.310135 4.140958 4.906008 0.988824 2.654925 3.155882 4.315767 4.880037 3.132026 3.575941 0.000000 4.849398 4.729507 5.309984 1.548189 3.040036 3.640049 4.915911 5.577732 3.603338 4.174619 0.958326 0.000000 4.294343 3.560394 4.866539 3.125888 4.288806 4.850703 2.656376 3.038826 4.120368 1.668876 2.669795 3.218182 0.000000 4.956722 4.208846 5.405890 3.667936 4.915798 5.567681 3.184554 3.639983 4.782902 2.236416 3.082021 3.380999 0.958082 0.000000 4.146295 3.602820 4.754923 2.222985 3.571963 4.129632 3.146321 3.628165 3.597522 2.228433 1.683858 2.283718 0.987893 1.554376 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6885,-1.5055,.0396;1.8126,-.5246,.0152;2.1309,-1.8009,.8366;-1.7753,-.6395,-.0426;-.9094,-2.0642,-.0396;-1.0312,-2.5571,-.8527;1.9565,1.1376,.0278;2.3976,1.4596,-.7599;.0606,-1.8819,.0161;1.0587,1.551,.012;-2.2606,.2208,.0024;-2.8014,.1655,.7917;-.474,2.2021,-.0984;-.6936,2.8031,.6146;-1.167,1.4982,-.0848; 2.1452666 2.1280616 1.0831450 -19.12587 -19.12478 -19.12447 -19.12447 -19.12361 -1.03192 -1.02120 -1.02050 -1.00255 -1.00170 -0.54613 -0.54125 -0.53943 -0.53856 -0.53655 -0.43788 -0.43514 -0.39312 -0.38963 -0.36300 -0.32830 -0.32402 -0.32350 -0.32257 -0.31696 0.00322 0.03531 0.03846 0.06662 0.06907 0.11068 0.12091 0.12955 0.13063 0.14439 0.15200 0.16494 0.17203 0.18331 0.19953 0.20475 0.21341 0.22752 0.23517 0.24381 0.25061 0.27515 0.28426 0.29987 0.30334 0.30794 0.32283 0.34312 0.36445 0.38458 0.47285 0.48572 0.48683 0.51481 0.51882 0.57607 0.58040 0.58163 0.63490 0.64048 0.87600 0.93012 0.93690 0.95638 0.95839 0.97867 1.02405 1.02824 1.02898 1.03261 1.08393 1.08811 1.09533 1.09872 1.11471 1.21305 1.24137 1.26415 1.27687 1.28736 1.30494 1.30831 1.32515 1.37151 1.37636 1.38881 1.39573 1.40991 1.43545 1.45945 1.56607 1.59078 1.60620 1.62288 1.62778 1.69099 1.76304 1.76939 1.78270 1.81152 2.01439 2.02142 2.02417 2.02916 2.03847 2.28297 2.31686 2.31925 2.33946 2.34363 2.51423 2.53321 2.54460 2.56738 2.58836 2.68829 2.69253 2.72443 2.75641 2.76398 3.09495 3.10278 3.11458 3.11503 3.12848 3.13509 3.14549 3.18061 3.19156 3.20623 3.29952 3.30765 3.31535 3.32413 3.33660 3.62675 3.66595 3.70978 3.73309 3.76541 3.88795 3.89759 3.90335 3.91807 3.92413 4.95675 4.97493 4.97946 4.98869 5.00107 5.35825 5.36220 5.40599 5.40807 5.43308 5.66519 5.67563 5.67654 5.68065 5.68501 49.86159 49.86390 49.91807 49.91990 49.93525 1-A. 0.0076 0.1741 1.1519 1.1650 -31.5233 -30.8152 -30.7099 -0.3357 -3.9579 3.2568 -0.5072 0.2010 0.3062 -0.3357 -3.9579 3.2568 0.7968 5.7979 0.8808 -0.9964 0.5688 9.6005 0.2185 -2.6176 3.0980 -20.9043 -525.8487 -509.2452 -36.9615 1.6024 -46.0911 -7.3115 50.5880 -3.4035 2.8926 -175.2214 -82.5303 -84.6439 -19.4993 7.3011 0.5986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; 0.000000 0.986756 0.000000 0.961140 1.558329 0.000000 3.649375 3.683740 4.304848 0.000000 2.703876 3.178587 3.317820 1.721239 0.000000 3.110925 3.653169 3.796246 2.337379 0.961394 0.000000 2.703172 1.718688 3.129323 4.197587 4.346956 4.869184 0.000000 3.292974 2.342276 3.794036 4.782180 4.937580 5.325164 0.961312 0.000000 1.719909 2.277775 2.359516 2.280012 0.986617 1.554528 3.641709 4.255886 0.000000 3.181973 2.279909 3.678202 3.677077 4.206762 4.800426 0.986434 1.556399 3.684673 0.000000 4.368128 4.219404 5.009323 0.986647 2.706417 3.286520 4.361338 4.909358 3.187436 3.650628 0.000000 5.034846 4.970250 5.579017 1.557925 3.135003 3.738351 5.174787 5.785372 3.741546 4.445781 0.960794 0.000000 4.369307 3.658515 4.913021 3.197547 4.385388 5.034133 2.705373 3.124277 4.230661 1.720594 2.718744 3.383541 0.000000 5.009627 4.306054 5.426187 3.761958 5.027848 5.758865 3.298243 3.779077 4.893451 2.346795 3.172177 3.619203 0.960981 0.000000 4.241375 3.716245 4.841688 2.305734 3.688596 4.339484 3.198624 3.695500 3.723662 2.290923 1.737695 2.420402 0.985435 1.558609 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2809,.2089,.2006;1.6785,.9771,.0567;2.7837,.4065,.9956;-.7741,-1.7683,-.0739;.9138,-2.1039,-.104;1.282,-2.5309,-.8827;.5176,2.2245,-.1675;.5365,2.741,-.9781;1.4522,-1.2893,.0371;-.4061,1.8903,-.078;-1.7265,-1.5129,-.0376;-2.1539,-2.1504,.5403;-1.9736,1.193,.0535;-2.5393,1.4395,.7902;-1.9572,.2079,.0328; 2.0600307 2.0505363 1.0489938 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 2.99293135e-03 6.84922677e-02 4.53204316e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.001523882 -0.001710428 -0.000725949 0.000933642 0.001401202 0.000093419 0.002840408 -0.000170728 0.002784005 0.000220121 -0.001161192 0.001170564 -0.001766491 0.001020362 0.000729034 -0.000033215 -0.003640664 -0.001258605 0.000700998 -0.001215166 0.001799378 0.001981049 0.001340384 -0.003162228 0.001657482 -0.000541685 -0.000347067 -0.000931722 0.001024617 -0.000908500 -0.000054098 0.001059003 -0.002219227 -0.002751274 0.000057022 0.002368262 0.001966820 -0.000269455 -0.001368768 -0.001622464 0.003221519 0.000921152 -0.001617375 -0.000414792 0.000124530 0.003640664 0.001600730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845367921 -382.366846296117 -0.000000928196 -382.366846301192 -0.000000005074 -382.366846306551 -0.000000005360 -382.366846307271 -0.000000000720 -382.366846307276 -0.000000000004 -382.366846307 6 3.811495329079e+02 -1.312581991142e+03 3.451775537669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5733.100S Sat Apr 22 00:06:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.699472 0.433470 0.264543 0.433129 -0.700310 0.264591 -0.695699 0.263521 0.435425 0.434549 -0.699413 0.261954 -0.704615 0.262295 0.446032 -0.00000 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38866 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12287 0.12706 0.12924 0.14401 0.14966 0.16047 0.17323 0.18712 0.20382 0.20592 0.21199 0.22816 0.23625 0.24394 0.24952 0.27615 0.28235 0.29027 0.29519 0.29893 0.30922 0.33125 0.34974 0.37107 0.48632 0.48942 0.49528 0.50912 0.51200 0.56618 0.59185 0.59494 0.62651 0.63238 0.89005 0.93772 0.94681 0.95735 0.97107 0.98633 1.02612 1.02944 1.03236 1.03755 1.07330 1.07699 1.07752 1.08360 1.11735 1.23752 1.25978 1.26922 1.28786 1.29391 1.29712 1.30118 1.32599 1.35634 1.35970 1.36701 1.39362 1.41446 1.42576 1.45411 1.54176 1.58422 1.59836 1.61282 1.61931 1.70236 1.74858 1.76191 1.77825 1.80648 2.01743 2.02394 2.02692 2.02765 2.03296 2.30692 2.30900 2.31529 2.31650 2.32645 2.46104 2.49014 2.49353 2.50109 2.50745 2.67776 2.68336 2.70002 2.73363 2.73801 3.10278 3.10880 3.11246 3.11661 3.12224 3.13682 3.14021 3.17817 3.18470 3.20344 3.29683 3.30655 3.31246 3.31411 3.32161 3.65146 3.68830 3.70624 3.72544 3.74763 3.88260 3.88856 3.89482 3.90738 3.91151 4.95048 4.97092 4.97532 4.97765 4.98760 5.37703 5.38168 5.38811 5.39314 5.40494 5.65041 5.65644 5.65970 5.67034 5.67568 49.85578 49.85919 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701431 0.431756 0.268903 0.430562 -0.694043 0.266200 -0.700009 0.268318 0.428862 0.432321 -0.704533 0.270423 -0.700798 0.267159 0.436311 -0.00000 -8.42787468e-02 -4.93471092e-02 3.72722893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2142 -0.1254 0.9474 0.9793 -29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072 0.1416 0.0965 -0.2380 0.7080 -4.7605 -0.2072 -5.8097 -4.9059 0.3094 -5.1159 -2.0525 26.1479 4.4065 2.8159 -14.1959 4.8277 -528.4756 -532.0662 -39.7798 5.1981 -8.0610 10.2516 -15.9125 -2.7894 -0.2975 -162.4392 -82.9795 -81.1191 13.6144 -42.8431 -2.3620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668463 8.04E-9 3.757E-6 0.4811683,0.9779016,-1.4590699,-0.8633842,-2.7449398,1.7066661 C01 [X(H10O5)] -0.0885168 0.1434845 0.3464641 -0.000000064 0.000004460 -0.000004954 0.000001660 -0.000002358 0.000001240 -0.000002790 -0.000003358 0.000000706 0.000006040 0.000004428 -0.000000865 -0.000003286 -0.000000627 -0.000006799 0.000001737 -0.000001075 0.000003599 -0.000002037 0.000000563 -0.000005471 0.000001719 0.000000371 0.000004264 -0.000002667 -0.000000678 0.000001955 0.000002184 -0.000000928 0.000003038 -0.000007184 -0.000002159 0.000007957 0.000001283 0.000001569 -0.000004952 -0.000007311 0.000002726 0.000007120 0.000005480 -0.000000218 -0.000003492 0.000005237 -0.000002717 -0.000003347 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF24 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; Optimization 5H2O-solo/ CONF24 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 9 7 5 11 6 9 8 10 13 12 15 14 15 0.9868 0.9611 1.7199 1.7187 1.7212 0.9866 0.9614 0.9866 0.9613 0.9864 1.7206 0.9608 1.7377 0.961 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 6 9 9 8 10 10 12 15 15 14 15 15 106.254 111.7267 120.6498 118.4449 111.8192 105.8733 119.1239 112.0155 106.0769 106.2499 112.7016 125.0081 119.4028 112.8497 106.3985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 9 10 15 2 4 9 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2605 175.5006 175.9095 173.3777 178.8406 181.1867 177.2484 180.7778 178.5983 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 6 4 6 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 -14.6942 113.9585 110.8078 -120.5395 121.0704 -115.1648 -106.7145 17.0503 104.9295 -115.6131 -132.1026 7.3548 112.7508 -12.8067 -116.8338 117.6087 3.7335 -128.2181 134.2598 2.3082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00320 0.00418 0.00776 0.00837 0.01027 0.01211 0.01466 0.01585 0.01679 0.01765 0.02020 0.02108 0.02210 0.02360 0.02374 0.02390 0.02534 0.02652 0.02704 0.06912 0.07187 0.07221 0.07347 0.07868 0.43982 0.44115 0.45152 0.45823 0.46160 0.54211 0.54244 0.54303 0.54339 0.54421 Angle between quadratic step and forces= 71.51 degrees. 1 2 0.00052118 0.00000018 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86470 1.81629 3.25016 3.24785 3.25267 1.86449 1.81677 1.86444 1.81662 1.86409 3.25145 1.81564 3.28377 1.81599 1.86220 1.85448 1.95000 2.10574 2.06725 1.95161 1.84784 2.07910 1.95504 1.85139 1.85441 1.96701 2.18180 2.08397 1.96960 1.85700 3.05884 3.07633 3.06306 3.07020 3.02601 3.12136 3.16230 3.09357 3.15517 3.11713 -0.25646 1.98895 1.93396 -2.10381 2.11308 -2.01001 -1.86252 0.29758 1.83136 -2.01783 -2.30563 0.12837 1.96787 -0.22352 -2.03913 2.05266 0.06516 -2.23783 2.34328 0.04029 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00020 -0.00045 0.00049 -0.00007 0.00002 0.00010 -0.00009 0.00003 0.00004 -0.00009 0.00016 -0.00005 0.00011 0.00005 -0.00005 0.00003 0.00011 0.00003 0.00009 -0.00009 0.00006 0.00013 0.00001 0.00010 0.00062 0.00128 0.00042 0.00108 -0.00045 -0.00038 -0.00094 -0.00086 -0.00083 -0.00067 -0.00044 -0.00028 0.00091 0.00076 0.00103 0.00088 -0.00038 -0.00044 -0.00025 -0.00032 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00020 -0.00045 0.00049 -0.00007 0.00002 0.00010 -0.00009 0.00003 0.00004 -0.00009 0.00016 -0.00005 0.00011 0.00005 -0.00005 0.00003 0.00011 0.00003 0.00009 -0.00009 0.00006 0.00013 0.00001 0.00010 0.00062 0.00128 0.00042 0.00108 -0.00045 -0.00038 -0.00094 -0.00086 -0.00083 -0.00067 -0.00044 -0.00028 0.00091 0.00076 0.00103 0.00088 -0.00038 -0.00044 -0.00025 -0.00032 1.86469 1.81629 3.25015 3.24784 3.25264 1.86449 1.81677 1.86444 1.81661 1.86409 3.25145 1.81563 3.28379 1.81598 1.86220 1.85447 1.95020 2.10529 2.06774 1.95154 1.84786 2.07921 1.95495 1.85142 1.85445 1.96692 2.18196 2.08392 1.96971 1.85705 3.05879 3.07635 3.06317 3.07023 3.02610 3.12127 3.16236 3.09370 3.15518 3.11723 -0.25584 1.99023 1.93438 -2.10273 2.11262 -2.01038 -1.86345 0.29672 1.83053 -2.01850 -2.30606 0.12809 1.96879 -0.22276 -2.03810 2.05353 0.06479 -2.23827 2.34303 0.03997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.001779 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.850342e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 9 7 5 11 6 9 8 10 13 12 15 14 15 0.9868 0.9611 1.7199 1.7187 1.7212 0.9866 0.9614 0.9866 0.9613 0.9864 1.7206 0.9608 1.7377 0.961 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 6 9 9 8 10 10 12 15 15 14 15 15 106.254 111.7267 120.6498 118.4449 111.8192 105.8733 119.1239 112.0155 106.0769 106.2499 112.7016 125.0081 119.4028 112.8497 106.3985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 1 7 11 1 5 1 7 2 4 9 10 15 2 4 9 10 7 11 5 13 13 7 11 5 13 4 7 13 5 1 4 7 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2605 175.5006 175.9095 173.3777 178.8406 181.1867 177.2484 180.7778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 9 9 6 6 9 9 2 2 8 8 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 4 6 4 6 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 -14.6942 113.9585 110.8078 -120.5395 121.0704 -115.1648 -106.7145 17.0503 104.9295 -115.6131 -132.1026 7.3548 112.7508 -12.8067 -116.8338 117.6087 3.7335 -128.2181 134.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8975534418 15 15 15 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) -0.0094952821 0.000000 0.986756 0.000000 0.961140 1.558329 0.000000 3.649375 3.683740 4.304848 0.000000 2.703876 3.178587 3.317820 1.721239 0.000000 3.110925 3.653169 3.796246 2.337379 0.961394 0.000000 2.703172 1.718688 3.129323 4.197587 4.346956 4.869184 0.000000 3.292974 2.342276 3.794036 4.782180 4.937580 5.325164 0.961312 0.000000 1.719909 2.277775 2.359516 2.280012 0.986617 1.554528 3.641709 4.255886 0.000000 3.181973 2.279909 3.678202 3.677077 4.206762 4.800426 0.986434 1.556399 3.684673 0.000000 4.368128 4.219404 5.009323 0.986647 2.706417 3.286520 4.361338 4.909358 3.187436 3.650628 0.000000 5.034846 4.970250 5.579017 1.557925 3.135003 3.738351 5.174787 5.785372 3.741546 4.445781 0.960794 0.000000 4.369307 3.658515 4.913021 3.197547 4.385388 5.034133 2.705373 3.124277 4.230661 1.720594 2.718744 3.383541 0.000000 5.009627 4.306054 5.426187 3.761958 5.027848 5.758865 3.298243 3.779077 4.893451 2.346795 3.172177 3.619203 0.960981 0.000000 4.241375 3.716245 4.841688 2.305734 3.688596 4.339484 3.198624 3.695500 3.723662 2.290923 1.737695 2.420402 0.985435 1.558609 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2809,.2089,.2006;1.6785,.9771,.0567;2.7837,.4065,.9956;-.7741,-1.7683,-.0739;.9138,-2.1039,-.104;1.282,-2.5309,-.8827;.5176,2.2245,-.1675;.5365,2.741,-.9781;1.4522,-1.2893,.0371;-.4061,1.8903,-.078;-1.7265,-1.5129,-.0376;-2.1539,-2.1504,.5403;-1.9736,1.193,.0535;-2.5393,1.4395,.7902;-1.9572,.2079,.0328; 2.0600307 2.0505363 1.0489938 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846307274 -382.366846307 1 3.811495345985e+02 -1.312581974818e+03 3.451775357530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.08D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.27D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.76D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.10D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.115 0.055 46.832 -0.640 0.079 37.306 51.464 0.174 51.274 -1.306 -0.067 46.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1625S Sat Apr 22 00:13:13 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12287 0.12706 0.12924 0.14401 0.14966 0.16047 0.17323 0.18712 0.20382 0.20592 0.21199 0.22816 0.23625 0.24394 0.24952 0.27615 0.28235 0.29027 0.29519 0.29893 0.30922 0.33125 0.34974 0.37107 0.48632 0.48942 0.49528 0.50912 0.51200 0.56618 0.59185 0.59494 0.62651 0.63238 0.89005 0.93772 0.94681 0.95735 0.97107 0.98633 1.02612 1.02944 1.03236 1.03755 1.07330 1.07699 1.07752 1.08360 1.11735 1.23752 1.25978 1.26922 1.28786 1.29391 1.29712 1.30118 1.32599 1.35634 1.35970 1.36701 1.39362 1.41446 1.42576 1.45411 1.54176 1.58422 1.59836 1.61282 1.61931 1.70236 1.74858 1.76191 1.77825 1.80648 2.01743 2.02394 2.02692 2.02765 2.03296 2.30692 2.30900 2.31529 2.31650 2.32645 2.46104 2.49014 2.49353 2.50109 2.50745 2.67776 2.68336 2.70002 2.73363 2.73801 3.10278 3.10880 3.11246 3.11661 3.12224 3.13682 3.14021 3.17817 3.18470 3.20344 3.29683 3.30655 3.31246 3.31411 3.32161 3.65146 3.68830 3.70624 3.72544 3.74763 3.88260 3.88856 3.89482 3.90738 3.91151 4.95048 4.97092 4.97532 4.97765 4.98760 5.37703 5.38168 5.38811 5.39314 5.40494 5.65041 5.65644 5.65970 5.67034 5.67568 49.85578 49.85919 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701431 0.431756 0.268903 0.430562 -0.694043 0.266200 -0.700009 0.268318 0.428862 0.432321 -0.704533 0.270422 -0.700799 0.267159 0.436311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000772 0.001019 0.000630 -0.003549 0.002672 -0.00000 -8.42786108e-02 -4.93470340e-02 3.72722909e-01 4.71154144e+01 5.47625475e-02 4.68316174e+01 -6.40084603e-01 7.91153979e-02 3.73061704e+01 -2.7040 -0.0012 -0.0009 -0.0009 2.5371 3.0366 26.1045 47.0116 70.9739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0937 47.0107 70.9739 75.3243 184.8351 188.4665 202.6300 235.0039 246.4017 249.7068 275.0970 309.0840 313.3130 315.1642 429.3486 446.2454 473.2084 487.8375 557.6124 747.0370 835.5032 895.5292 919.8987 1027.1858 1641.3768 1651.8774 1666.8091 1685.2640 1698.8453 3299.6023 3390.5855 3400.7966 3449.1509 3460.0409 3883.9627 3885.1715 3887.5784 3889.0381 3891.9627 3.7101 4.6755 8.0550 7.2676 1.1239 5.7528 1.0449 1.1341 3.7565 4.5196 1.2481 2.0706 2.6797 2.8055 1.0492 1.0713 1.0694 1.0524 1.0845 1.0560 1.0677 1.0488 1.0406 1.0420 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0666 1.0667 1.0670 1.0672 1.0670 0.0015 0.0061 0.0239 0.0243 0.0226 0.1204 0.0253 0.0369 0.1344 0.1660 0.0557 0.1165 0.1550 0.1642 0.1139 0.1257 0.1411 0.1476 0.1987 0.3472 0.4391 0.4956 0.5188 0.6477 1.7172 1.7335 1.7569 1.7912 1.8138 6.8392 7.2106 7.2527 7.4465 7.4912 9.4803 9.4867 9.5008 9.5097 9.5224 3.9423 0.0251 0.5030 1.3065 3.7717 0.4028 107.0131 123.7457 10.5325 109.9991 305.8698 37.4574 15.6917 12.5146 52.3869 13.0538 16.9758 26.0436 72.7311 41.5195 255.5557 209.9912 225.4831 16.8074 90.8982 20.8324 85.2093 58.5246 6.1011 27.1575 2367.2269 2189.4080 80.8069 80.6171 67.9835 77.5066 57.4472 54.4765 70.6171 0.01 -0.01 0.01 0.01 -0.00 0.08 0.01 -0.09 0.03 -0.01 -0.01 0.09 -0.01 0.02 -0.17 -0.08 0.10 -0.24 0.02 0.02 0.15 0.09 0.08 0.19 0.01 0.01 -0.13 0.01 0.00 0.03 -0.01 -0.04 0.25 0.16 0.10 0.53 -0.01 -0.01 -0.25 -0.26 0.12 -0.49 -0.00 -0.02 -0.07 -0.05 -0.00 0.31 -0.01 -0.01 0.12 -0.26 0.01 0.44 0.01 0.02 -0.05 0.01 0.04 -0.25 0.01 0.24 -0.35 0.01 -0.06 -0.25 0.00 -0.25 -0.37 0.00 0.01 -0.04 0.01 -0.02 -0.15 0.01 0.01 0.09 0.09 -0.03 0.10 0.02 0.01 0.10 0.12 0.03 0.17 0.00 0.01 0.12 0.02 0.11 0.01 0.11 0.18 -0.01 0.02 0.06 0.02 -0.25 -0.16 -0.02 -0.19 0.21 0.02 -0.10 0.15 0.10 0.14 0.19 -0.03 0.05 0.11 -0.08 -0.18 0.21 0.03 0.20 0.02 -0.02 -0.28 -0.29 -0.05 -0.13 -0.13 0.24 0.32 -0.23 0.04 0.15 -0.13 -0.12 0.12 -0.23 0.01 0.39 0.04 -0.00 0.26 -0.06 0.05 0.34 0.05 0.03 -0.10 0.17 0.00 -0.06 0.30 0.01 -0.08 0.22 0.05 -0.02 -0.34 0.01 -0.03 -0.29 0.04 0.10 0.19 0.05 -0.04 -0.28 0.04 -0.14 0.02 -0.03 -0.05 -0.02 -0.01 -0.18 -0.01 -0.01 -0.14 0.03 0.01 -0.24 -0.01 -0.00 0.01 0.01 0.00 0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.07 0.16 -0.01 -0.00 -0.00 -0.14 0.17 -0.16 -0.00 0.01 0.01 0.06 0.27 0.17 -0.03 0.00 0.03 0.00 -0.05 -0.16 0.00 -0.00 0.06 -0.26 -0.27 -0.44 -0.01 -0.01 -0.06 0.52 -0.06 0.37 -0.01 -0.01 -0.06 0.24 0.03 0.06 0.25 0.01 0.03 0.22 0.07 0.07 -0.20 -0.16 -0.02 0.11 -0.22 -0.04 0.16 -0.19 -0.03 0.06 0.23 -0.06 0.02 0.18 -0.10 0.09 -0.23 -0.00 0.07 0.25 -0.01 -0.19 -0.18 0.01 -0.16 -0.23 -0.04 -0.21 0.14 0.04 -0.30 0.12 -0.02 -0.22 0.16 0.02 0.02 -0.00 -0.01 0.02 -0.02 -0.11 -0.35 -0.09 0.25 -0.01 0.01 -0.12 0.00 0.01 -0.01 0.17 -0.29 0.24 -0.01 -0.02 -0.01 0.01 0.36 0.23 0.02 0.02 -0.12 -0.02 -0.01 -0.12 -0.02 -0.02 -0.02 0.18 0.22 0.39 -0.02 0.02 -0.01 0.29 -0.08 0.26 0.02 0.02 -0.08 -0.02 0.03 0.03 -0.03 0.04 0.12 0.52 0.23 -0.36 -0.03 0.02 -0.05 0.01 -0.04 -0.01 -0.02 0.12 -0.11 -0.03 -0.02 0.01 0.04 -0.13 -0.06 0.01 -0.07 0.12 -0.03 -0.04 -0.04 -0.03 -0.01 -0.03 0.12 0.27 0.39 0.01 0.02 -0.03 0.35 -0.08 0.27 0.04 0.02 -0.10 -0.18 0.07 -0.06 -0.23 0.06 0.03 -0.17 -0.01 -0.04 -0.11 -0.11 -0.02 0.17 0.07 -0.01 0.38 -0.07 0.17 0.10 -0.16 0.06 0.25 -0.37 -0.08 0.06 0.16 -0.06 0.06 -0.06 0.02 -0.11 -0.15 0.02 -0.11 -0.32 -0.16 0.02 0.19 -0.01 0.13 0.26 0.05 -0.10 0.20 0.01 0.09 0.20 0.01 -0.04 0.09 -0.05 -0.21 0.22 0.20 -0.22 -0.01 -0.01 0.06 -0.19 -0.05 0.19 -0.32 0.09 -0.17 -0.10 0.03 -0.23 -0.06 0.06 0.04 -0.18 -0.10 -0.15 -0.19 0.04 -0.16 0.15 0.04 -0.33 0.04 -0.22 0.23 -0.04 -0.01 0.03 0.18 -0.24 0.07 -0.04 0.09 -0.02 0.00 0.00 0.00 -0.01 -0.15 -0.06 0.14 -0.01 0.01 0.02 0.07 0.04 -0.02 0.04 -0.25 0.42 -0.35 0.01 -0.07 -0.04 -0.09 0.54 0.35 -0.00 -0.01 0.13 -0.02 0.01 -0.02 -0.02 -0.04 -0.03 0.03 0.08 0.13 0.03 0.04 0.03 -0.24 0.07 -0.19 0.00 0.04 0.02 0.07 0.06 -0.03 -0.02 0.01 0.06 -0.35 -0.19 0.30 0.11 -0.08 0.11 -0.09 -0.04 0.03 -0.46 0.15 -0.25 -0.08 -0.00 0.03 -0.00 -0.42 -0.23 -0.07 -0.03 -0.08 -0.09 0.01 0.06 0.09 -0.12 -0.03 0.09 0.03 0.14 0.05 0.12 -0.01 0.14 0.05 0.08 0.07 0.13 -0.07 -0.03 0.15 -0.04 -0.06 0.14 -0.01 -0.39 -0.06 0.23 -0.04 0.05 0.10 0.03 -0.08 0.03 -0.32 0.19 -0.29 0.19 -0.03 0.02 0.29 -0.27 -0.13 -0.03 -0.02 -0.08 0.18 0.00 0.01 -0.04 0.08 -0.02 -0.07 0.29 0.18 -0.12 -0.13 0.01 -0.01 -0.23 0.12 -0.04 -0.13 -0.06 0.01 -0.17 -0.03 0.02 -0.15 0.06 -0.24 -0.42 0.19 -0.11 0.10 0.13 0.21 0.07 0.05 -0.15 0.38 -0.29 -0.10 0.09 0.01 -0.06 -0.27 -0.21 0.16 0.12 -0.02 -0.08 0.01 -0.01 -0.13 0.05 -0.02 -0.13 0.21 0.15 0.03 -0.03 -0.01 0.18 -0.03 0.09 -0.01 -0.03 -0.04 -0.00 0.02 -0.00 -0.03 0.04 0.20 0.08 -0.17 -0.01 0.06 0.26 -0.14 0.00 -0.01 0.02 -0.18 -0.06 -0.04 -0.02 0.01 0.00 0.34 0.06 0.05 0.06 -0.03 -0.11 -0.04 -0.03 -0.34 -0.01 0.00 -0.02 0.32 -0.20 0.01 -0.00 -0.03 0.01 0.11 0.45 -0.07 -0.22 -0.04 0.35 0.01 -0.02 -0.01 -0.02 -0.11 -0.34 -0.25 0.32 0.07 0.01 0.13 -0.27 -0.02 -0.02 0.00 0.24 0.27 -0.04 0.02 0.02 0.03 -0.22 -0.14 -0.09 -0.08 -0.04 0.35 0.09 -0.14 0.15 -0.01 0.01 0.00 0.28 -0.18 0.02 -0.01 -0.01 -0.02 0.17 0.20 0.05 -0.15 -0.02 0.12 0.03 -0.00 -0.03 -0.11 -0.08 0.10 -0.07 -0.06 0.05 -0.05 -0.21 -0.11 -0.02 -0.01 -0.01 0.41 0.31 0.02 -0.03 -0.00 0.00 0.50 -0.01 0.01 -0.24 0.07 0.32 -0.14 0.22 -0.31 0.01 0.01 0.01 -0.10 0.09 0.01 0.00 -0.00 0.02 -0.11 -0.08 -0.04 0.14 -0.00 0.01 0.01 -0.03 0.01 -0.28 -0.30 -0.25 -0.14 0.55 -0.03 0.02 0.07 0.16 0.00 0.03 -0.01 -0.23 -0.20 0.01 -0.01 0.01 0.02 0.33 -0.08 -0.03 0.31 -0.17 -0.04 -0.09 0.19 -0.15 -0.01 -0.01 -0.00 -0.05 0.01 -0.02 0.01 -0.00 0.01 -0.04 -0.06 -0.01 0.05 -0.00 -0.02 -0.00 -0.01 0.01 0.05 0.00 -0.11 -0.01 0.09 -0.01 -0.03 -0.33 0.28 -0.00 0.01 -0.02 0.07 -0.02 0.04 0.01 0.01 0.01 -0.07 -0.02 -0.01 -0.05 0.04 -0.01 0.07 -0.18 -0.06 0.04 -0.02 -0.03 -0.39 0.39 0.09 -0.03 -0.02 -0.00 0.13 0.48 -0.05 -0.06 -0.03 0.40 0.00 0.00 0.00 -0.04 -0.03 0.02 0.01 0.01 -0.00 -0.06 -0.13 -0.27 0.01 0.01 0.02 -0.12 -0.01 -0.04 0.01 -0.02 -0.01 -0.07 0.02 0.01 0.01 0.03 -0.10 -0.08 0.30 0.24 -0.02 0.00 -0.00 0.06 -0.07 -0.02 -0.03 -0.00 -0.04 0.08 -0.02 0.05 0.64 -0.01 0.53 0.01 0.02 -0.03 -0.37 -0.19 0.41 -0.03 -0.19 0.05 0.06 0.17 0.27 -0.02 0.01 -0.02 0.14 0.01 0.05 0.02 -0.01 -0.02 -0.18 0.10 0.04 0.29 -0.27 0.37 -0.02 0.20 0.26 0.00 -0.01 -0.01 -0.04 0.04 0.02 0.00 -0.01 -0.01 0.09 0.10 0.02 -0.07 -0.02 0.05 -0.02 0.00 -0.00 0.37 0.27 -0.23 -0.01 -0.11 0.02 0.10 0.36 0.43 -0.01 -0.00 -0.02 0.13 -0.01 0.05 -0.01 -0.00 0.01 0.08 -0.06 -0.02 0.15 -0.17 0.26 0.02 -0.15 -0.17 -0.02 -0.01 -0.02 0.06 -0.05 -0.00 -0.01 0.02 -0.01 -0.07 -0.14 0.01 0.36 0.01 0.19 0.01 -0.01 0.01 0.09 0.02 -0.13 0.03 0.08 -0.02 0.10 0.29 0.39 0.00 -0.02 -0.00 0.14 0.03 0.03 -0.00 -0.02 -0.01 0.07 -0.01 0.00 -0.38 0.27 -0.24 -0.16 0.51 0.29 -0.00 -0.01 -0.02 0.06 -0.02 0.02 0.01 -0.02 -0.01 0.11 0.11 0.02 -0.16 -0.02 -0.01 -0.02 0.01 0.00 0.38 0.27 -0.25 0.02 -0.14 0.01 -0.06 -0.21 -0.25 -0.00 0.02 -0.00 -0.11 -0.05 -0.01 -0.01 -0.02 -0.00 0.14 -0.03 -0.00 0.32 -0.24 0.23 -0.15 0.41 0.20 0.01 0.00 0.01 -0.09 0.06 -0.00 0.01 -0.02 0.00 0.07 0.14 -0.00 -0.25 -0.02 -0.12 0.00 -0.04 -0.03 0.19 0.22 0.41 -0.19 0.34 0.03 -0.04 -0.17 0.12 0.03 0.01 -0.02 -0.23 -0.24 0.02 -0.02 0.01 -0.02 0.28 0.06 0.04 -0.22 0.09 0.33 0.09 -0.17 0.32 -0.01 0.01 -0.01 0.14 -0.07 0.02 0.00 0.01 -0.01 -0.01 -0.09 0.02 -0.08 0.00 0.10 -0.00 -0.01 -0.00 0.04 0.05 0.08 -0.04 0.09 0.00 0.08 0.33 -0.24 -0.03 -0.01 0.02 0.22 0.23 -0.02 -0.03 0.01 -0.02 0.35 0.06 0.04 0.22 -0.10 -0.33 0.11 -0.22 0.38 0.02 -0.03 0.01 -0.30 0.17 -0.03 0.01 0.01 -0.01 -0.03 -0.17 0.04 -0.13 -0.01 0.19 -0.00 -0.03 -0.02 0.18 0.20 0.36 -0.16 0.31 0.02 0.09 0.38 -0.26 0.01 -0.00 -0.00 -0.03 -0.03 0.00 0.02 -0.01 0.01 -0.25 -0.04 -0.03 -0.05 0.02 0.04 -0.08 0.16 -0.25 0.01 -0.03 0.02 -0.29 0.15 -0.04 -0.01 -0.01 0.02 0.04 0.24 -0.05 0.23 -0.00 -0.25 0.00 0.01 0.01 -0.09 -0.09 -0.15 0.07 -0.14 -0.01 0.09 0.28 -0.22 0.03 0.00 -0.02 -0.23 -0.24 0.02 0.01 -0.00 0.01 -0.12 -0.02 -0.02 -0.26 0.12 0.33 -0.03 0.08 -0.14 0.01 -0.03 0.01 -0.26 0.16 -0.02 0.02 0.02 -0.02 -0.07 -0.35 0.06 -0.30 -0.02 0.37 -0.00 -0.02 -0.01 0.16 0.16 0.26 -0.12 0.22 0.01 -0.05 -0.20 0.12 -0.02 -0.00 0.01 0.16 0.16 -0.01 0.02 -0.01 0.02 -0.28 -0.05 -0.03 0.19 -0.10 -0.23 -0.10 0.22 -0.31 -0.00 0.02 -0.01 0.12 -0.05 0.03 0.02 0.02 -0.02 -0.06 -0.33 0.06 -0.33 -0.00 0.34 0.02 -0.02 0.00 -0.29 0.38 -0.07 0.03 0.01 0.04 0.44 -0.12 -0.02 -0.02 -0.02 -0.00 0.02 -0.03 -0.03 0.03 0.01 -0.00 0.00 0.03 -0.03 0.26 0.39 0.07 -0.41 -0.14 0.04 -0.03 0.01 0.00 -0.02 -0.03 0.02 -0.00 0.02 -0.00 -0.02 0.01 0.03 0.00 -0.36 -0.01 -0.02 0.02 -0.00 0.28 -0.35 0.08 -0.02 0.00 -0.03 0.62 -0.16 -0.03 -0.01 -0.01 -0.00 0.02 -0.02 -0.03 -0.03 -0.01 0.00 -0.00 -0.03 0.04 0.16 0.24 0.05 0.49 0.18 -0.06 -0.04 0.01 0.00 -0.04 -0.03 0.03 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.05 -0.01 0.02 -0.02 0.00 -0.27 0.35 -0.07 0.03 0.01 0.04 -0.21 0.06 0.01 -0.02 -0.03 -0.00 0.01 -0.03 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.28 0.44 0.09 0.38 0.14 -0.05 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.03 0.00 0.04 -0.02 -0.04 -0.01 0.54 0.02 -0.02 0.03 -0.00 0.34 -0.43 0.10 -0.03 0.00 -0.04 -0.41 0.10 0.02 -0.02 -0.03 -0.00 0.01 -0.03 -0.04 0.02 0.01 -0.00 0.01 0.01 -0.02 0.33 0.51 0.11 -0.30 -0.12 0.04 0.02 -0.01 0.00 0.03 0.03 -0.02 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.09 -0.00 -0.01 0.01 -0.00 0.11 -0.14 0.03 -0.01 -0.00 -0.02 0.36 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.00 0.01 0.03 -0.04 -0.03 -0.06 -0.01 -0.47 -0.17 0.06 -0.02 0.01 0.00 -0.02 -0.01 0.02 -0.00 -0.05 0.00 0.04 -0.04 -0.05 -0.02 0.75 0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.05 0.02 0.08 0.01 -0.00 -0.00 0.02 -0.03 -0.05 -0.36 0.46 0.80 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.09 0.03 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 0.03 -0.05 -0.04 -0.53 0.82 0.00 0.00 -0.00 -0.07 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.06 0.00 0.01 -0.00 -0.04 -0.01 -0.05 0.04 -0.07 -0.01 0.52 0.18 0.80 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 -0.05 -0.08 -0.00 -0.01 0.01 0.01 0.09 -0.14 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.05 -0.02 -0.06 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.05 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.05 -0.07 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.12 0.18 -0.16 0.03 -0.02 -0.04 -0.56 0.27 0.72 0.01 0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 0.06 -0.04 0.01 0.00 -0.00 -0.00 -0.02 0.03 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.04 0.45 0.62 -0.57 -0.01 0.01 0.01 0.16 -0.07 -0.20 -0.00 -0.03 0.01 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 90.05282 876.07490 880.13133 1720.44990 0.96336 0.26808 -0.0079 -0.26809 0.96339 -3.0E-4 0.00753 0.00241 0.99997 asymmetric 1 0.09887 0.09841 0.05034 2.06003 2.05054 1.04899 325028.8 37.54 67.64 102.12 108.37 265.94 271.16 291.54 338.12 354.52 359.27 395.80 444.70 450.79 453.45 617.74 642.05 680.84 701.89 802.28 1074.82 1202.10 1288.47 1323.53 1477.89 2361.58 2376.68 2398.17 2424.72 2444.26 4747.39 4878.30 4892.99 4962.56 4978.23 5588.16 5589.90 5593.36 5595.46 5599.67 0.123797 0.136330 0.137275 0.085359 -382.243049 -382.230516 -382.229572 -382.281487 85.549 40.754 109.266 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.674 83.771 34.792 41.186 1 0.593 1.985 6.106 2 0.595 1.979 4.939 3 0.598 1.968 4.126 4 0.599 1.965 4.009 5 0.631 1.861 2.279 6 0.633 1.856 2.243 7 0.639 1.836 2.109 8 0.655 1.787 1.840 9 0.661 1.769 1.756 10 0.663 1.763 1.733 11 0.677 1.719 1.564 12 0.698 1.656 1.367 13 0.701 1.648 1.345 14 0.703 1.645 1.335 15 0.791 1.406 0.861 16 0.806 1.369 0.807 17 0.830 1.309 0.729 18 0.844 1.277 0.689 19 0.913 1.123 0.529 0.546510e-39 -39.262402 -90.405021 0.478834e+18 17.680185 40.710130 0.394627e-52 -52.403813 -120.664238 1 0.793631e+01 0.899618 2.071448 2 0.439859e+01 0.643314 1.481285 3 0.290551e+01 0.463222 1.066608 4 0.273601e+01 0.437118 1.006502 5 0.108481e+01 0.035355 0.081407 6 0.106253e+01 0.026341 0.060653 7 0.983041e+00 -0.007429 -0.017105 8 0.836254e+00 -0.077662 -0.178823 9 0.793429e+00 -0.100492 -0.231392 10 0.781711e+00 -0.106954 -0.246270 11 0.700681e+00 -0.154479 -0.355702 12 0.612109e+00 -0.213171 -0.490845 13 0.602361e+00 -0.220143 -0.506898 14 0.598172e+00 -0.223174 -0.513877 15 0.406027e+00 -0.391445 -0.901336 16 0.385457e+00 -0.414024 -0.953325 17 0.355483e+00 -0.449182 -1.034279 18 0.340520e+00 -0.467858 -1.077282 19 0.279376e+00 -0.553811 -1.275198 0.345759e+05 4.538774 10.450913 1 0.845204e+01 0.926962 2.134408 2 0.492692e+01 0.692575 1.594714 3 0.344822e+01 0.537594 1.237857 4 0.328133e+01 0.516049 1.188247 5 0.169449e+01 0.229040 0.527385 6 0.167430e+01 0.223832 0.515393 7 0.160289e+01 0.204904 0.471809 8 0.147433e+01 0.168595 0.388204 9 0.143783e+01 0.157708 0.363136 10 0.142794e+01 0.154710 0.356233 11 0.136079e+01 0.133790 0.308063 12 0.129037e+01 0.110713 0.254925 13 0.128284e+01 0.108173 0.249077 14 0.127962e+01 0.107082 0.246564 15 0.114409e+01 0.058462 0.134613 16 0.113133e+01 0.053589 0.123394 17 0.111349e+01 0.046686 0.107498 18 0.110494e+01 0.043339 0.099792 19 0.107276e+01 0.030501 0.070232 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412298e+06 5.615211 12.929501 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2142 -0.1254 0.9474 0.9793 -29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072 0.1416 0.0965 -0.2380 0.7080 -4.7605 -0.2072 -5.8097 -4.9059 0.3094 -5.1159 -2.0525 26.1479 4.4065 2.8159 -14.1959 4.8277 -528.4755 -532.0662 -39.7798 5.1981 -8.0610 10.2516 -15.9124 -2.7894 -0.2975 -162.4391 -82.9795 -81.1191 13.6144 -42.8431 -2.3620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668463 2.831E-9 3.754E-6 0.1237969 0.1363305 -382.2305158 -382.2295716 -382.2814873 0.4811712,0.9779013,-1.4590725,-0.8633844,-2.7449391,1.7066667 C01 [X(H10O5)] -0.0885167 0.1434844 0.3464641 -0.843708 -0.0133738 0.0644639 0.0293736 -0.8437026 0.2248546 0.0722337 0.2015791 -0.6214294 0.2838472 -0.0826846 0.0059923 -0.0835134 0.7592339 -0.3248436 -0.0027701 -0.3474743 0.4658783 0.27883 -0.0474073 -0.0547895 -0.0856558 0.2701769 -0.0512511 -0.0474798 -0.0090657 0.2495341 0.5927565 -0.3538673 0.0964567 -0.3474837 0.6537323 -0.0574037 0.1000601 -0.0429476 0.262427 -0.9632716 -0.0694714 -0.0861597 -0.029446 -0.7664769 0.1358259 -0.0903838 0.1663583 -0.5742571 0.2621607 0.0709766 0.0320557 0.0226814 0.2564221 -0.0615924 0.0098991 -0.0818021 0.2808958 -0.9291244 0.0641054 0.0583606 0.07955 -0.8820138 0.0794117 0.0149993 0.0692599 -0.494028 0.3127187 0.0413181 -0.0345362 0.024133 0.3059295 0.0398427 0.0185528 0.033595 0.1826032 0.8411222 0.2831393 0.0234756 0.2932378 0.3853152 -0.0279744 0.0455739 -0.0297955 0.2783401 0.9191671 -0.1808887 -0.0623919 -0.1818514 0.3580654 0.0323738 -0.0746257 0.0481801 0.2288276 -0.8311805 0.0492451 -0.0678709 0.0731701 -0.9527546 0.0238106 -0.1161288 0.0301884 -0.5156166 0.2886082 0.0073249 0.0528471 -0.0302002 0.2677011 0.0577514 0.0957569 0.0387397 0.2358921 -0.9077175 -0.1019016 -0.0283857 -0.0690908 -0.811367 0.134333 -0.0493598 0.1695922 -0.5550708 0.2491136 0.0450085 0.0662596 0.0039643 0.2807738 -0.0436084 0.0648513 -0.0807978 0.2664299 0.4466778 0.2884769 -0.0657775 0.3011312 0.7189648 -0.1615301 -0.0411791 -0.1656097 0.3095737 47.0338915|-0.339084|46.0370966|-0.5799683|-2.76275|38.182214 -0.000000061 0.000004417 -0.000004922 0.000001653 -0.000002312 0.000001215 -0.000002797 -0.000003365 0.000000697 0.000006008 0.000004453 -0.000000880 -0.000003323 -0.000000642 -0.000006786 0.000001733 -0.000001086 0.000003591 -0.000001996 0.000000552 -0.000005495 0.000001714 0.000000369 0.000004294 -0.000002618 -0.000000652 0.000001952 0.000002152 -0.000000921 0.000003040 -0.000007180 -0.000002164 0.000007996 0.000001310 0.000001564 -0.000004979 -0.000007285 0.000002769 0.000007075 0.000005484 -0.000000199 -0.000003480 0.000005206 -0.000002785 -0.000003318 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF24 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8975534418 15 15 15 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) -0.0094952821 0.000000 0.986756 0.000000 0.961140 1.558329 0.000000 3.649375 3.683740 4.304848 0.000000 2.703876 3.178587 3.317820 1.721239 0.000000 3.110925 3.653169 3.796246 2.337379 0.961394 0.000000 2.703172 1.718688 3.129323 4.197587 4.346956 4.869184 0.000000 3.292974 2.342276 3.794036 4.782180 4.937580 5.325164 0.961312 0.000000 1.719909 2.277775 2.359516 2.280012 0.986617 1.554528 3.641709 4.255886 0.000000 3.181973 2.279909 3.678202 3.677077 4.206762 4.800426 0.986434 1.556399 3.684673 0.000000 4.368128 4.219404 5.009323 0.986647 2.706417 3.286520 4.361338 4.909358 3.187436 3.650628 0.000000 5.034846 4.970250 5.579017 1.557925 3.135003 3.738351 5.174787 5.785372 3.741546 4.445781 0.960794 0.000000 4.369307 3.658515 4.913021 3.197547 4.385388 5.034133 2.705373 3.124277 4.230661 1.720594 2.718744 3.383541 0.000000 5.009627 4.306054 5.426187 3.761958 5.027848 5.758865 3.298243 3.779077 4.893451 2.346795 3.172177 3.619203 0.960981 0.000000 4.241375 3.716245 4.841688 2.305734 3.688596 4.339484 3.198624 3.695500 3.723662 2.290923 1.737695 2.420402 0.985435 1.558609 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2809,.2089,.2006;1.6785,.9771,.0567;2.7837,.4065,.9956;-.7741,-1.7683,-.0739;.9138,-2.1039,-.104;1.282,-2.5309,-.8827;.5176,2.2245,-.1675;.5365,2.741,-.9781;1.4522,-1.2893,.0371;-.4061,1.8903,-.078;-1.7265,-1.5129,-.0376;-2.1539,-2.1504,.5403;-1.9736,1.193,.0535;-2.5393,1.4395,.7902;-1.9572,.2079,.0328; 2.0600307 2.0505363 1.0489938 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846307279 -382.366846307 1 3.811495316782e+02 -1.312581974614e+03 3.451775384692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT34.500S Sat Apr 22 00:13:23 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38866 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12287 0.12706 0.12924 0.14401 0.14966 0.16047 0.17323 0.18712 0.20382 0.20592 0.21199 0.22816 0.23625 0.24394 0.24952 0.27615 0.28235 0.29027 0.29519 0.29893 0.30922 0.33125 0.34974 0.37107 0.48632 0.48942 0.49528 0.50912 0.51200 0.56618 0.59185 0.59494 0.62651 0.63238 0.89005 0.93772 0.94681 0.95735 0.97107 0.98633 1.02612 1.02944 1.03236 1.03755 1.07330 1.07699 1.07752 1.08360 1.11735 1.23752 1.25978 1.26922 1.28786 1.29391 1.29712 1.30118 1.32599 1.35634 1.35970 1.36701 1.39362 1.41446 1.42576 1.45411 1.54176 1.58422 1.59836 1.61282 1.61931 1.70236 1.74858 1.76191 1.77825 1.80648 2.01743 2.02394 2.02692 2.02765 2.03296 2.30692 2.30900 2.31529 2.31650 2.32645 2.46104 2.49014 2.49353 2.50109 2.50745 2.67776 2.68336 2.70002 2.73363 2.73801 3.10278 3.10880 3.11246 3.11661 3.12224 3.13682 3.14021 3.17817 3.18470 3.20344 3.29683 3.30655 3.31246 3.31411 3.32161 3.65146 3.68830 3.70624 3.72544 3.74763 3.88260 3.88856 3.89482 3.90738 3.91151 4.95048 4.97092 4.97532 4.97765 4.98760 5.37703 5.38168 5.38811 5.39314 5.40494 5.65041 5.65644 5.65970 5.67034 5.67568 49.85578 49.85919 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701431 0.431756 0.268903 0.430562 -0.694043 0.266200 -0.700009 0.268318 0.428862 0.432321 -0.704533 0.270423 -0.700798 0.267159 0.436311 -0.00000 -0.2142 -0.1254 0.9474 0.9793 -29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072 0.1416 0.0965 -0.2380 0.7080 -4.7605 -0.2072 -5.8097 -4.9059 0.3094 -5.1159 -2.0525 26.1479 4.4065 2.8159 -14.1959 4.8277 -528.4756 -532.0662 -39.7798 5.1981 -8.0610 10.2516 -15.9125 -2.7894 -0.2975 -162.4392 -82.9795 -81.1191 13.6144 -42.8431 -2.3619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668463 RMSD=3.533e-09 Dipole=-0.0885167,0.1434843,0.3464642 Quadrupole=0.4811684,0.9779016,-1.4590701,-0.8633833,-2.7449407,1.7066652 PG=C01 [X(H10O5)] 0 1.9975976985 -1.1277562553 0.5429722474 0 2.004159817 -0.2625360902 0.0685910955 0 2.5307828185 -1.0053244203 1.3332341222 0 -1.6281826967 -0.8534399659 0.2324825685 0 -0.5209250824 -2.1068940553 0.6392960092 0 -0.5171445399 -2.9058995628 0.1046418059 0 1.8723167251 1.253847451 -0.7295864245 0 2.1921167764 1.336758336 -1.6323460416 0 0.4113003792 -1.7839627451 0.6485223155 0 0.9444298172 1.5885523494 -0.7366596885 0 -2.2112562708 -0.0915204357 0.0023171506 0 -2.9306046604 -0.1014799652 0.6391562694 0 -0.7118289531 2.0546173366 -0.7307434565 0 -0.9834535811 2.8246381821 -0.2240166272 0 -1.3148003151 1.3211662737 -0.4670077782 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF24 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8975534418 15 15 15 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) -0.0094952821 0.000000 0.986756 0.000000 0.961140 1.558329 0.000000 3.649375 3.683740 4.304848 0.000000 2.703876 3.178587 3.317820 1.721239 0.000000 3.110925 3.653169 3.796246 2.337379 0.961394 0.000000 2.703172 1.718688 3.129323 4.197587 4.346956 4.869184 0.000000 3.292974 2.342276 3.794036 4.782180 4.937580 5.325164 0.961312 0.000000 1.719909 2.277775 2.359516 2.280012 0.986617 1.554528 3.641709 4.255886 0.000000 3.181973 2.279909 3.678202 3.677077 4.206762 4.800426 0.986434 1.556399 3.684673 0.000000 4.368128 4.219404 5.009323 0.986647 2.706417 3.286520 4.361338 4.909358 3.187436 3.650628 0.000000 5.034846 4.970250 5.579017 1.557925 3.135003 3.738351 5.174787 5.785372 3.741546 4.445781 0.960794 0.000000 4.369307 3.658515 4.913021 3.197547 4.385388 5.034133 2.705373 3.124277 4.230661 1.720594 2.718744 3.383541 0.000000 5.009627 4.306054 5.426187 3.761958 5.027848 5.758865 3.298243 3.779077 4.893451 2.346795 3.172177 3.619203 0.960981 0.000000 4.241375 3.716245 4.841688 2.305734 3.688596 4.339484 3.198624 3.695500 3.723662 2.290923 1.737695 2.420402 0.985435 1.558609 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2809,.2089,.2006;1.6785,.9771,.0567;2.7837,.4065,.9956;-.7741,-1.7683,-.0739;.9138,-2.1039,-.104;1.282,-2.5309,-.8827;.5176,2.2245,-.1675;.5365,2.741,-.9781;1.4522,-1.2893,.0371;-.4061,1.8903,-.078;-1.7265,-1.5129,-.0376;-2.1539,-2.1504,.5403;-1.9736,1.193,.0535;-2.5393,1.4395,.7902;-1.9572,.2079,.0328; 2.0600307 2.0505363 1.0489938 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846307279 -382.366846307 1 3.811495316782e+02 -1.312581974614e+03 3.451775384692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7126 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19126 -382.083413507 2 Singlet-A 7.8940 157.06 0.0340 0.000 23 26 0.18272 23 28 0.11269 24 26 0.61964 24 27 0.11714 24 28 0.12357 3 Singlet-A 7.9075 156.79 0.0681 0.000 22 28 -0.11341 23 26 0.63036 23 27 0.11577 24 26 -0.18541 24 28 0.10042 4 Singlet-A 7.9191 156.56 0.0434 0.000 22 26 0.64675 22 27 0.14399 23 28 -0.12524 5 Singlet-A 8.0123 154.74 0.1102 0.000 21 26 0.63114 21 27 -0.17005 25 28 0.17600 25 30 0.10754 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 -0.13616 25 26 0.22722 25 27 0.61267 25 28 -0.13824 7 Singlet-A 8.6868 142.73 0.0040 0.000 20 26 0.25812 21 26 -0.19616 21 27 -0.18028 22 27 -0.10275 23 27 0.11348 23 28 0.12562 24 28 0.10035 25 27 0.10787 25 28 0.46781 25 30 0.17291 8 Singlet-A 8.7559 141.60 0.0050 0.000 22 26 -0.13721 22 27 0.27194 22 29 -0.15137 23 27 -0.19220 23 29 0.11399 24 26 -0.20558 24 27 0.46165 24 29 -0.12542 25 28 0.12745 9 Singlet-A 8.7643 141.46 0.0049 0.000 21 26 0.16901 22 26 0.11390 22 27 -0.16165 23 27 0.22131 23 28 0.27618 24 26 -0.12588 24 27 0.18940 24 28 0.32598 24 29 0.12097 24 30 -0.14443 25 28 -0.22783 25 30 -0.11640 10 Singlet-A 8.7937 140.99 0.0042 0.000 22 26 0.12537 22 28 0.34287 22 29 -0.15670 23 26 0.21406 23 27 -0.19513 23 28 0.34880 23 29 -0.18768 24 28 -0.24334 25 28 -0.10034 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28139 21 28 0.10170 22 27 0.19455 22 28 0.16942 23 27 0.42838 23 28 -0.17614 24 27 0.20364 24 28 -0.21857 25 28 -0.10718 12 Singlet-A 8.9336 138.78 0.0230 0.000 20 26 0.18148 21 27 -0.28182 22 27 0.38866 24 27 -0.27706 24 28 0.24411 25 28 -0.21746 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13594 21 27 0.34277 22 27 0.33723 23 27 0.23282 23 28 0.27219 24 27 -0.21814 25 28 0.19686 14 Singlet-A 8.9752 138.14 0.0038 0.000 20 26 0.13853 21 27 0.29959 22 28 0.36744 23 27 -0.16796 23 28 -0.23401 24 28 0.34312 15 Singlet-A 9.0268 137.35 0.0132 0.000 20 26 0.38954 21 27 0.19429 21 28 0.30659 22 28 -0.34370 23 27 -0.18003 24 28 -0.10777 16 Singlet-A 9.0737 136.64 0.0079 0.000 20 26 -0.30385 21 27 -0.11609 21 28 0.56232 21 30 0.11103 25 27 0.12698 17 Singlet-A 9.4633 131.02 0.0155 0.000 20 27 -0.12774 21 27 0.24522 24 29 -0.14007 25 28 -0.15544 25 29 0.16579 25 30 0.53932 18 Singlet-A 9.4966 130.56 0.0017 0.000 22 27 0.17849 22 29 0.23191 22 30 -0.11833 23 27 -0.10673 23 29 -0.29918 24 27 0.14100 24 29 0.40598 24 30 -0.18001 25 29 0.10406 25 30 0.17230 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 0.13367 20 28 0.12756 22 28 0.19746 22 29 0.34763 22 30 0.10469 23 28 0.12286 23 29 0.41972 24 28 -0.14810 24 30 -0.21262 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39070 22 30 -0.17690 23 28 0.20147 23 30 0.31320 24 27 0.13454 24 28 0.10205 24 29 -0.15272 24 30 0.28249 25 29 -0.13084 PT1650.900S Sat Apr 22 00:20:17 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38866 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12287 0.12706 0.12924 0.14401 0.14966 0.16047 0.17323 0.18712 0.20382 0.20592 0.21199 0.22816 0.23625 0.24394 0.24952 0.27615 0.28235 0.29027 0.29519 0.29893 0.30922 0.33125 0.34974 0.37107 0.48632 0.48942 0.49528 0.50912 0.51200 0.56618 0.59185 0.59494 0.62651 0.63238 0.89005 0.93772 0.94681 0.95735 0.97107 0.98633 1.02612 1.02944 1.03236 1.03755 1.07330 1.07699 1.07752 1.08360 1.11735 1.23752 1.25978 1.26922 1.28786 1.29391 1.29712 1.30118 1.32599 1.35634 1.35970 1.36701 1.39362 1.41446 1.42576 1.45411 1.54176 1.58422 1.59836 1.61282 1.61931 1.70236 1.74858 1.76191 1.77825 1.80648 2.01743 2.02394 2.02692 2.02765 2.03296 2.30692 2.30900 2.31529 2.31650 2.32645 2.46104 2.49014 2.49353 2.50109 2.50745 2.67776 2.68336 2.70002 2.73363 2.73801 3.10278 3.10880 3.11246 3.11661 3.12224 3.13682 3.14021 3.17817 3.18470 3.20344 3.29683 3.30655 3.31246 3.31411 3.32161 3.65146 3.68830 3.70624 3.72544 3.74763 3.88260 3.88856 3.89482 3.90738 3.91151 4.95048 4.97092 4.97532 4.97765 4.98760 5.37703 5.38168 5.38811 5.39314 5.40494 5.65041 5.65644 5.65970 5.67034 5.67568 49.85578 49.85919 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701431 0.431756 0.268903 0.430562 -0.694043 0.266200 -0.700009 0.268318 0.428862 0.432321 -0.704533 0.270423 -0.700798 0.267159 0.436311 -0.00000 -0.2142 -0.1254 0.9474 0.9793 -29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072 0.1416 0.0965 -0.2380 0.7080 -4.7605 -0.2072 -5.8097 -4.9059 0.3094 -5.1159 -2.0525 26.1479 4.4065 2.8159 -14.1959 4.8277 -528.4756 -532.0662 -39.7798 5.1981 -8.0610 10.2516 -15.9125 -2.7894 -0.2975 -162.4392 -82.9795 -81.1191 13.6144 -42.8431 -2.3619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668463 RMSD=3.533e-09 PG=C01 [X(H10O5)] 0 1.9975976985 -1.1277562553 0.5429722474 0 2.004159817 -0.2625360902 0.0685910955 0 2.5307828185 -1.0053244203 1.3332341222 0 -1.6281826967 -0.8534399659 0.2324825685 0 -0.5209250824 -2.1068940553 0.6392960092 0 -0.5171445399 -2.9058995628 0.1046418059 0 1.8723167251 1.253847451 -0.7295864245 0 2.1921167764 1.336758336 -1.6323460416 0 0.4113003792 -1.7839627451 0.6485223155 0 0.9444298172 1.5885523494 -0.7366596885 0 -2.2112562708 -0.0915204357 0.0023171506 0 -2.9306046604 -0.1014799652 0.6391562694 0 -0.7118289531 2.0546173366 -0.7307434565 0 -0.9834535811 2.8246381821 -0.2240166272 0 -1.3148003151 1.3211662737 -0.4670077782 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9976,-1.1278,.543;2.0042,-.2625,.0686;2.5308,-1.0053,1.3332;-1.6282,-.8534,.2325;-.5209,-2.1069,.6393;-.5171,-2.9059,.1046;1.8723,1.2538,-.7296;2.1921,1.3368,-1.6323;.4113,-1.784,.6485;.9444,1.5886,-.7367;-2.2113,-.0915,.0023;-2.9306,-.1015,.6392;-.7118,2.0546,-.7307;-.9835,2.8246,-.224;-1.3148,1.3212,-.467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF24 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.8975534418 15 15 15 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) -0.0094952821 0.000000 0.986756 0.000000 0.961140 1.558329 0.000000 3.649375 3.683740 4.304848 0.000000 2.703876 3.178587 3.317820 1.721239 0.000000 3.110925 3.653169 3.796246 2.337379 0.961394 0.000000 2.703172 1.718688 3.129323 4.197587 4.346956 4.869184 0.000000 3.292974 2.342276 3.794036 4.782180 4.937580 5.325164 0.961312 0.000000 1.719909 2.277775 2.359516 2.280012 0.986617 1.554528 3.641709 4.255886 0.000000 3.181973 2.279909 3.678202 3.677077 4.206762 4.800426 0.986434 1.556399 3.684673 0.000000 4.368128 4.219404 5.009323 0.986647 2.706417 3.286520 4.361338 4.909358 3.187436 3.650628 0.000000 5.034846 4.970250 5.579017 1.557925 3.135003 3.738351 5.174787 5.785372 3.741546 4.445781 0.960794 0.000000 4.369307 3.658515 4.913021 3.197547 4.385388 5.034133 2.705373 3.124277 4.230661 1.720594 2.718744 3.383541 0.000000 5.009627 4.306054 5.426187 3.761958 5.027848 5.758865 3.298243 3.779077 4.893451 2.346795 3.172177 3.619203 0.960981 0.000000 4.241375 3.716245 4.841688 2.305734 3.688596 4.339484 3.198624 3.695500 3.723662 2.290923 1.737695 2.420402 0.985435 1.558609 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2809,.2089,.2006;1.6785,.9771,.0567;2.7837,.4065,.9956;-.7741,-1.7683,-.0739;.9138,-2.1039,-.104;1.282,-2.5309,-.8827;.5176,2.2245,-.1675;.5365,2.741,-.9781;1.4522,-1.2893,.0371;-.4061,1.8903,-.078;-1.7265,-1.5129,-.0376;-2.1539,-2.1504,.5403;-1.9736,1.193,.0535;-2.5393,1.4395,.7902;-1.9572,.2079,.0328; 2.0600307 2.0505363 1.0489938 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= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956220918 -382.382452477740 -0.011496256822 -382.382520129048 -0.000067651308 -382.382554287723 -0.000034158675 -382.382564402386 -0.000010114663 -382.382564461365 -0.000000058979 -382.382564463391 -0.000000002026 -382.382564464284 -0.000000000893 -382.382564464340 -0.000000000056 -382.382564464 9 3.811080483502e+02 -1.312614818752e+03 3.452361477779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT383.400S Sat Apr 22 00:22:10 2023 -19.12412 -19.12295 -19.12257 -19.12235 -19.12171 -1.02391 -1.01488 -1.01402 -0.99908 -0.99810 -0.54308 -0.53813 -0.53614 -0.53238 -0.53080 -0.43274 -0.42994 -0.38861 -0.38665 -0.35939 -0.32616 -0.32185 -0.32106 -0.32034 -0.31525 0.00474 0.03537 0.03736 0.06432 0.06644 0.11423 0.12352 0.12677 0.12870 0.14261 0.14848 0.15937 0.17190 0.18594 0.20074 0.20377 0.20691 0.22551 0.23481 0.24217 0.24762 0.26881 0.27468 0.28803 0.29221 0.29558 0.30372 0.32414 0.34387 0.36317 0.46504 0.47209 0.47613 0.48979 0.49317 0.52533 0.55832 0.56115 0.57563 0.58712 0.58818 0.60644 0.61480 0.63696 0.66218 0.69579 0.69988 0.71490 0.76716 0.77962 0.79012 0.80241 0.81243 0.82025 0.83660 0.84841 0.85242 0.86791 0.86931 0.89065 0.91283 0.93201 0.94129 0.94478 0.95483 1.00171 1.01378 1.02854 1.03441 1.05368 1.07929 1.08687 1.10026 1.11666 1.12237 1.13240 1.13416 1.14608 1.14959 1.15916 1.18198 1.19145 1.19485 1.20485 1.25058 1.26641 1.28131 1.29563 1.30731 1.33224 1.36166 1.38442 1.44095 1.47864 1.48674 1.49634 1.52018 1.55884 1.56642 1.57938 1.59027 1.60516 1.65038 1.67733 1.70533 1.75738 1.80638 1.86801 1.88380 1.89390 2.16719 2.17548 2.18650 2.20778 2.21334 2.67863 2.69727 2.70327 2.72674 2.75079 2.76637 2.77236 2.83153 2.83890 2.87688 3.02823 3.11173 3.13197 3.14133 3.15216 3.16318 3.16456 3.20562 3.28505 3.29025 3.31384 3.32705 3.33030 3.33725 3.35459 3.38870 3.40924 3.41777 3.42299 3.43053 3.51518 3.51631 3.53375 3.53934 3.54928 3.75835 3.77082 3.79318 3.79850 3.82588 3.98116 3.99229 3.99659 4.01407 4.01763 4.12253 4.14732 4.18796 4.21212 4.25663 4.27613 4.28232 4.30555 4.31865 4.35132 4.63171 4.63964 4.64726 4.64956 4.65439 4.81237 4.82330 4.84410 4.84518 4.87809 5.08251 5.08842 5.10281 5.11073 5.11253 5.12204 5.14714 5.17534 5.19156 5.20072 5.25207 5.25689 5.26519 5.26850 5.27803 5.37967 5.38830 5.39055 5.41788 5.42863 5.46574 5.48155 5.48616 5.50188 5.50806 5.54548 5.57846 5.58260 5.58698 5.59171 5.59643 5.61945 5.62906 5.70352 5.70697 5.78189 5.78413 5.79860 5.85684 5.86825 6.92335 6.93111 6.97557 6.99131 7.00286 7.00368 7.00873 7.04746 7.06270 7.09051 14.36671 14.37190 14.37512 14.37961 14.38084 14.39230 14.40576 14.40958 14.41967 14.42407 14.43654 14.43857 14.44685 14.45360 14.46913 14.65408 14.65642 14.65773 14.66414 14.66990 15.06357 15.06554 15.06735 15.06927 15.07802 49.98991 49.99945 50.01269 50.01716 50.01858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.710545 0.480783 0.229806 0.474397 -0.709840 0.231052 -0.712344 0.231066 0.478807 0.481416 -0.697303 0.225469 -0.695675 0.226205 0.466705 0.00000 -0.1997 -0.1087 0.8688 0.8981 -29.4112 -29.4595 -29.9341 0.6605 -4.4780 -0.2051 0.1904 0.1421 -0.3325 0.6605 -4.4780 -0.2051 -5.5530 -4.7031 0.2528 -4.8982 -1.9529 24.9968 4.2733 2.7631 -13.5794 4.7044 -526.5912 -529.8378 -39.3617 4.9389 -7.3547 9.9675 -15.7487 -2.5686 -0.2524 -162.2112 -82.5253 -80.7424 13.3615 -41.5478 -2.3767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825645 RMSD=3.466e-09 Dipole=-0.0806018,0.1341531,0.3167865 Quadrupole=0.4892489,0.9448744,-1.4341234,-0.8176272,-2.587823,1.5604011 PG=C01 [X(H10O5)] 0 1.9975976985 -1.1277562553 0.5429722474 0 2.004159817 -0.2625360902 0.0685910955 0 2.5307828185 -1.0053244203 1.3332341222 0 -1.6281826967 -0.8534399659 0.2324825685 0 -0.5209250824 -2.1068940553 0.6392960092 0 -0.5171445399 -2.9058995628 0.1046418059 0 1.8723167251 1.253847451 -0.7295864245 0 2.1921167764 1.336758336 -1.6323460416 0 0.4113003792 -1.7839627451 0.6485223155 0 0.9444298172 1.5885523494 -0.7366596885 0 -2.2112562708 -0.0915204357 0.0023171506 0 -2.9306046604 -0.1014799652 0.6391562694 0 -0.7118289531 2.0546173366 -0.7307434565 0 -0.9834535811 2.8246381821 -0.2240166272 0 -1.3148003151 1.3211662737 -0.4670077782