Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF23 water EM64L-G16RevC.01 22-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 scrf=(smd,Solvent=Water) 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2115;-1.6642,1.3393,.3064;-1.8759,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070896/Gau-104165.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070896/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF23 water 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 3 4 5 5 5 7 7 9 11 11 13 13 2 3 4 7 11 6 8 9 8 10 13 12 15 14 15 0.9618 0.9864 1.711 1.7147 0.9875 0.9619 1.7162 0.9857 0.9867 0.9625 1.722 0.9617 1.7326 0.9626 0.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 8 4 4 12 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 8 9 9 8 10 10 12 15 15 14 15 15 104.8335 106.8681 101.1632 104.6371 104.6454 103.5093 106.0706 103.3937 104.4879 104.1855 97.8797 103.115 102.499 100.7283 104.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 11 1 1 5 5 11 3 4 8 9 15 3 4 8 9 15 7 11 7 13 13 7 11 7 13 13 12 5 4 1 7 12 5 4 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5935 179.0148 177.2507 174.0841 180.8504 178.7017 179.2558 179.9449 178.6766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 6 6 9 9 6 6 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 8 10 8 10 12 15 12 15 3 10 3 10 14 15 14 15 9 14 9 14 -146.574 -37.3169 -35.9912 73.2659 66.0983 170.8135 -43.1789 61.5363 -113.6117 137.6079 -4.3963 -113.1767 47.0312 153.9414 -61.9223 44.988 -66.2953 38.4168 39.727 144.4391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 260 175 210.1466112512 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= 3.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 38 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00123 0.00231 0.00546 0.00918 0.01205 0.01400 0.01484 0.01970 0.02263 0.02479 0.03126 0.03390 0.03776 0.04026 0.04399 0.04763 0.05227 0.06562 0.07071 0.07164 0.07375 0.08567 0.09195 0.10027 0.11494 0.12478 0.14209 0.16376 0.48397 0.49425 0.50491 0.51030 0.51528 0.55002 0.55210 0.55643 0.56780 0.60306 -2.38771637e-06 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 1.82370 1.86340 3.31437 3.32589 1.86370 1.82373 3.31810 1.86350 1.86346 1.82366 3.32597 1.82377 3.32585 1.82385 1.86354 1.83776 1.92800 1.86886 1.91441 1.83690 1.89898 1.88328 1.91592 1.83634 1.83571 1.85329 1.89685 1.92178 1.87084 1.83532 3.12470 3.10696 3.12358 3.11707 3.11296 3.22466 3.07414 3.11754 3.08134 3.16824 -2.48855 -0.49565 -0.42331 1.56959 0.65633 2.66885 -1.34703 0.66548 -2.00065 2.23562 -0.00593 -2.05284 0.37607 2.36621 -1.68809 0.30204 -0.51922 1.52630 1.44066 -2.79700 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00005 0.00005 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00006 0.00005 -0.00004 0.00001 -0.00007 0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00006 -0.00002 -0.00001 0.00008 -0.00010 -0.00004 0.00000 0.00002 0.00009 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00006 -0.00001 0.00000 0.00025 -0.00001 0.00016 -0.00001 0.00003 0.00020 0.00051 0.00023 0.00065 0.00012 -0.00008 -0.00067 0.00092 -0.00010 0.00003 -0.00002 0.00044 0.00043 -0.00028 0.00008 0.00027 -0.00039 0.00103 -0.00026 0.00054 0.00034 0.00071 -0.00028 -0.00007 -0.00018 -0.00033 -0.00028 0.00061 0.00065 0.00005 0.00034 -0.00043 -0.00014 -0.00046 -0.00145 -0.00006 -0.00105 0.00010 0.00022 -0.00053 -0.00041 -0.00018 0.00030 0.00015 0.00063 0.00000 0.00008 0.00029 -0.00054 0.00003 -0.00001 0.00039 -0.00012 0.00009 0.00007 0.00039 0.00005 -0.00016 -0.00002 -0.00010 0.00020 -0.00080 0.00004 -0.00054 -0.00009 0.00024 -0.00002 0.00017 -0.00033 -0.00019 0.00014 -0.00003 -0.00021 0.00046 -0.00022 0.00039 -0.00094 -0.00016 -0.00083 0.00040 -0.00054 -0.00030 0.00026 -0.00056 0.00116 0.00044 0.00016 -0.00038 -0.00066 0.00030 0.00005 0.00046 0.00021 -0.00028 -0.00019 -0.00050 -0.00042 -0.00074 -0.00093 -0.00020 -0.00039 -0.00019 0.00005 -0.00041 -0.00018 -0.00003 0.00005 0.00031 -0.00056 0.00003 0.00001 0.00040 -0.00006 0.00008 0.00007 0.00064 0.00003 -0.00000 -0.00003 -0.00007 0.00041 -0.00030 0.00027 0.00006 0.00001 0.00014 -0.00069 0.00109 -0.00043 -0.00016 0.00011 0.00041 0.00022 0.00018 -0.00013 0.00065 -0.00133 0.00087 -0.00109 0.00094 -0.00021 0.00041 -0.00003 -0.00062 0.00098 0.00011 -0.00012 0.00023 -0.00000 0.00035 0.00038 0.00004 0.00007 -0.00074 -0.00165 -0.00056 -0.00146 -0.00062 -0.00068 -0.00075 -0.00081 -0.00036 0.00035 -0.00026 0.00045 1.82367 1.86345 3.31468 3.32533 1.86373 1.82374 3.31850 1.86344 1.86354 1.82373 3.32661 1.82381 3.32585 1.82382 1.86347 1.83817 1.92771 1.86913 1.91447 1.83691 1.89912 1.88260 1.91701 1.83591 1.83555 1.85341 1.89726 1.92199 1.87102 1.83519 3.12536 3.10563 3.12446 3.11598 3.11390 3.22445 3.07455 3.11751 3.08072 3.16922 -2.48844 -0.49577 -0.42309 1.56959 0.65669 2.66923 -1.34700 0.66555 -2.00139 2.23398 -0.00648 -2.05430 0.37545 2.36553 -1.68884 0.30123 -0.51957 1.52665 1.44040 -2.79656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000036 0.001681 0.000561 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.379386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 7 7 9 11 11 13 13 2 3 4 7 11 6 8 9 8 10 13 12 15 14 15 0.9651 0.9861 1.7539 1.76 0.9862 0.9651 1.7559 0.9861 0.9861 0.965 1.76 0.9651 1.76 0.9651 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 8 3 3 8 4 4 12 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 8 9 9 8 10 10 12 15 15 14 15 15 105.2958 110.4665 107.078 109.6879 105.2467 108.8035 107.9043 109.7741 105.2148 105.1784 106.1859 108.6813 110.1096 107.1915 105.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 5 5 11 1 1 5 5 3 4 8 9 15 3 4 8 9 7 11 7 13 13 7 11 7 13 12 5 4 1 7 12 5 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.0324 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0157 178.968 178.5952 178.3596 184.7594 176.1352 178.6221 176.5479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 4 4 2 2 3 3 6 6 9 9 6 6 8 8 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 8 10 8 10 12 15 12 15 3 10 3 10 14 15 14 15 9 14 9 -142.5834 -28.3984 -24.254 89.9311 37.6052 152.9138 -77.1793 38.1293 -114.6289 128.0918 -0.3395 -117.6188 21.5474 135.5736 -96.7206 17.3056 -29.749 87.4506 82.5439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0106819128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2114;-1.6642,1.3393,.3064;-1.8758,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; 0.000000 0.961812 0.000000 0.986361 1.543937 0.000000 1.710965 2.192602 2.133958 0.000000 4.270106 4.996932 3.563194 3.988889 0.000000 4.774480 5.552735 4.048717 4.692933 0.961877 0.000000 2.700283 3.101332 1.714707 3.423521 2.702814 3.089884 0.000000 3.107909 3.686743 2.202403 3.410251 1.716233 2.169094 0.986726 0.000000 3.963303 4.772796 3.450992 3.439392 0.985694 1.541504 3.079314 2.169657 0.000000 3.066775 3.235041 2.152052 3.611824 3.094467 3.635535 0.962536 1.541207 3.544904 0.000000 2.695523 3.136965 3.019747 0.987505 4.061083 4.832468 4.063370 3.858253 3.406352 4.176637 0.000000 3.067141 3.380734 3.163496 1.538055 3.856230 4.733719 3.895733 3.663871 3.364468 3.809284 0.961748 0.000000 3.913941 4.779084 3.824551 2.982181 2.706960 3.103324 4.184242 3.488220 1.721988 4.687712 2.714284 3.073388 0.000000 3.679471 4.609678 3.661516 3.088795 3.057182 3.249898 4.169379 3.583146 2.146931 4.824994 3.069105 3.608383 0.962597 0.000000 3.321416 4.099027 3.365995 2.108631 3.036708 3.637097 3.994157 3.446014 2.137141 4.375625 1.732636 2.164070 0.985160 1.536099 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:2.0023,.5573,-.6521;2.7923,.9271,-.247;1.2759,1.1745,-.3985;1.5855,-.8341,.2521;-2.1587,.5402,.3068;-2.7576,.8236,-.3906;-.0239,2.1829,.0852;-.8094,1.5924,.1738;-1.8065,-.3263,-.0041;.2026,2.4198,.9902;1.2534,-1.6157,.756;.9963,-1.2541,1.6093;-1.1166,-1.8053,-.5534;-.8698,-1.596,-1.46;-.2612,-1.8014,-.0647; 2.2174786 2.1234821 1.2365843 -19.12247 -19.12222 -19.12208 -19.12197 -19.12146 -1.02751 -1.01658 -1.01615 -0.99873 -0.99831 -0.53376 -0.53257 -0.52979 -0.52895 -0.52747 -0.42702 -0.42200 -0.40029 -0.39629 -0.38403 -0.32658 -0.32356 -0.32316 -0.31873 -0.31781 0.01023 0.05388 0.05767 0.07389 0.09284 0.11812 0.12661 0.12868 0.13587 0.15585 0.16301 0.16878 0.17239 0.18074 0.18529 0.20455 0.20890 0.22212 0.24074 0.24436 0.25396 0.26444 0.26850 0.29905 0.30039 0.31196 0.34489 0.37294 0.42467 0.43344 0.48217 0.50496 0.51896 0.52580 0.54615 0.57360 0.58858 0.63402 0.63780 0.65181 0.91262 0.93302 0.94401 0.96071 0.97953 0.99335 1.00798 1.01621 1.03023 1.05070 1.07815 1.07949 1.09451 1.10309 1.11869 1.19519 1.21792 1.23692 1.28701 1.29982 1.31296 1.32287 1.36247 1.36677 1.37475 1.40010 1.43011 1.45340 1.46567 1.48692 1.57568 1.59029 1.61715 1.64235 1.65223 1.68723 1.69169 1.73834 1.80733 1.81467 2.01665 2.01815 2.03566 2.04089 2.05232 2.29987 2.32762 2.34349 2.37925 2.42459 2.60179 2.61351 2.62649 2.65451 2.67111 2.72521 2.74364 2.77305 2.80981 2.81560 3.06022 3.07134 3.08618 3.10141 3.11468 3.12782 3.13263 3.15367 3.17150 3.18317 3.29740 3.30905 3.32249 3.33607 3.35280 3.66476 3.70118 3.70281 3.72439 3.73738 3.88795 3.90471 3.91765 3.92371 3.93658 4.98558 4.98966 4.99864 5.02272 5.04080 5.39174 5.39772 5.40663 5.41216 5.41843 5.66131 5.66824 5.67827 5.67993 5.68439 49.86759 49.88559 49.91630 49.92295 49.95564 1-A. 0.9144 3.0600 1.2289 3.4220 -32.1729 -44.5989 -29.1616 2.5306 9.2317 5.2961 3.1382 -9.2877 6.1495 2.5306 9.2317 5.2961 10.3789 19.0751 5.5486 4.7321 26.7211 -8.2973 -3.5458 -3.8746 8.7399 8.4095 -419.7790 -582.9830 -75.9602 14.2744 47.8865 9.2249 36.0473 23.8652 10.4380 -179.7988 -112.8749 -80.2757 -1.8770 -2.3505 1.9209 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; 0.000000 0.965061 0.000000 0.986068 1.551048 0.000000 1.753890 2.278409 2.250388 0.000000 4.377425 5.105536 3.667685 4.184444 0.000000 4.926394 5.714797 4.214073 4.856282 0.965078 0.000000 2.744260 3.178779 1.759986 3.637123 2.741681 3.196002 0.000000 3.171313 3.765235 2.266504 3.621966 1.755863 2.270727 0.986101 0.000000 4.166672 4.958088 3.646760 3.635805 0.986120 1.550595 3.192403 2.274135 0.000000 3.220719 3.420848 2.275538 4.049649 3.150969 3.720232 0.965040 1.550221 3.684412 0.000000 2.738314 3.226008 3.167660 0.986229 4.358663 5.047691 4.363713 4.169172 3.646624 4.745400 0.000000 3.168748 3.443654 3.515625 1.549993 4.614640 5.415797 4.598512 4.419142 3.971225 4.791219 0.965099 0.000000 4.315469 5.121088 4.187298 3.160219 2.744827 3.173136 4.422066 3.683980 1.760030 4.948323 2.745630 3.181543 0.000000 4.584575 5.462050 4.534326 3.533078 3.224457 3.405818 4.848525 4.143074 2.279750 5.503267 3.156876 3.783093 0.965138 0.000000 3.598813 4.346321 3.632990 2.244507 3.166600 3.737285 4.217426 3.652775 2.257473 4.715718 1.759966 2.262077 0.986145 1.549729 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:2.2301,-.1399,-.468;3.0579,-.1131,.0274;1.7632,.6982,-.24;1.2217,-1.4605,.0937;-1.8087,1.4241,.1674;-2.2805,1.8385,-.5654;.8323,2.1557,.0861;-.12,1.9036,.1305;-1.8675,.4543,-.0016;1.0469,2.4904,.9654;.6141,-2.1947,.3476;.7028,-2.2764,1.3051;-1.92,-1.2933,-.2038;-2.0934,-1.5155,-1.1269;-1.013,-1.635,-.0223; 2.0376243 2.0298472 1.0634321 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= 5.40D-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 3.59743405e-01 1.20391320e+00 4.83467081e-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 -0.000236671 0.000341127 0.003113653 0.000773347 0.003324936 -0.001438723 0.001005130 -0.001354159 -0.000707436 0.000953479 0.000442532 0.000169260 -0.000539068 0.000339666 -0.002728465 0.002014110 -0.003071256 0.000954654 0.001787678 0.000461629 0.000507629 -0.000569946 -0.001376033 0.000379251 -0.001263569 0.000099328 0.001508800 -0.000047140 0.000698044 -0.003150288 -0.001319627 0.000850385 0.002386169 -0.002056638 -0.000479760 -0.003577330 -0.001764872 -0.002080012 0.000032621 0.001873135 -0.000161136 0.002945119 -0.000609347 0.001964707 -0.000394913 0.003577330 0.001633664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395098426987 -382.395235113980 -0.000136686993 -382.395235768554 -0.000000654574 -382.395236575861 -0.000000807306 -382.395236621769 -0.000000045909 -382.395236622389 -0.000000000620 -382.395236623022 -0.000000000633 -382.395236623020 0.000000000002 -382.395236623 8 3.810710685916e+02 -1.311480157535e+03 3.445753869052e+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) PT9997.400S Sat Apr 22 04:40:54 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 -0.774307 0.324620 0.443638 0.437423 -0.773145 0.319347 -0.728675 0.427838 0.456339 0.305781 -0.742557 0.309335 -0.740587 0.306347 0.428601 -0.00000 -19.12292 -19.12277 -19.12266 -19.12262 -19.12262 -1.02317 -1.01398 -1.01385 -0.99858 -0.99844 -0.53452 -0.53243 -0.53033 -0.52864 -0.52815 -0.42575 -0.42327 -0.39702 -0.39103 -0.37780 -0.32711 -0.32417 -0.32377 -0.31950 -0.31869 0.01149 0.05045 0.05214 0.08551 0.09068 0.11072 0.12712 0.13073 0.13620 0.14560 0.15685 0.16460 0.17230 0.18062 0.18861 0.19459 0.21132 0.22732 0.23952 0.24204 0.25192 0.26142 0.26723 0.29165 0.29537 0.29679 0.30998 0.37117 0.39368 0.41560 0.48246 0.49731 0.50110 0.52649 0.53717 0.58308 0.58683 0.60033 0.63256 0.64441 0.89559 0.95314 0.95740 0.96535 0.97250 0.98575 1.00957 1.01992 1.02365 1.02773 1.07586 1.08413 1.09481 1.10210 1.10825 1.21071 1.22493 1.26311 1.27668 1.28920 1.30265 1.31657 1.31961 1.33591 1.34322 1.37557 1.40057 1.40640 1.44474 1.45535 1.58146 1.59434 1.59887 1.61963 1.63117 1.67804 1.69644 1.73158 1.80040 1.81305 2.02119 2.02488 2.02709 2.03272 2.04469 2.26554 2.29800 2.30540 2.35244 2.35478 2.56309 2.56962 2.57562 2.58145 2.60519 2.69970 2.70241 2.73977 2.76183 2.77692 3.06691 3.07103 3.09878 3.10489 3.11696 3.12881 3.13039 3.14119 3.15930 3.17402 3.29277 3.29720 3.31468 3.32892 3.33121 3.67010 3.67130 3.70159 3.72006 3.72266 3.88348 3.89135 3.90059 3.91120 3.91828 4.97624 4.98285 4.99619 4.99933 5.01059 5.37238 5.38694 5.38898 5.40855 5.41044 5.64700 5.65447 5.66083 5.66932 5.67180 49.86171 49.86716 49.90502 49.90807 49.92628 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 -0.764060 0.321901 0.438319 0.444760 -0.759381 0.319224 -0.746600 0.430750 0.442735 0.315550 -0.758517 0.318190 -0.751908 0.315861 0.433176 -0.00000 4.48221534e-01 4.11509276e-01 6.02443154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1393 1.0460 1.5313 2.1764 -29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552 2.8384 -6.1094 3.2710 -1.0004 15.6380 0.2552 27.8261 14.9373 5.0774 -5.4700 9.2411 -4.6294 -5.1653 -5.8318 11.5383 3.2395 -481.8352 -628.1578 -46.2703 -22.4804 80.6573 -2.4966 9.7533 25.3397 -2.2745 -187.8026 -100.0154 -71.9376 -1.3618 46.4720 7.1217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952366 3.828E-9 5.28E-5 -6.55093,1.5095008,5.0414292,-4.3790613,1.317257,-9.7492687 C01 [X(H10O5)] 0.1119226 0.2360908 -0.815423 0.000076164 0.000032430 -0.000069446 -0.000051185 -0.000040716 -0.000016980 -0.000042380 -0.000041770 0.000144003 -0.000014494 0.000036179 -0.000027930 -0.000053853 0.000022619 0.000009593 0.000003600 -0.000006970 0.000006308 0.000119221 0.000125497 0.000014500 -0.000046459 -0.000002570 -0.000017624 0.000059182 -0.000049159 -0.000016032 -0.000005679 -0.000066855 -0.000026530 -0.000065607 -0.000011309 0.000043741 -0.000018343 0.000018387 -0.000025290 -0.000067511 0.000052802 -0.000017659 0.000000099 0.000011990 -0.000028208 0.000107247 -0.000080556 0.000027555 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF23 water 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; Optimization 5H2O-solo/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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/water/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 7 7 9 11 11 13 13 2 3 4 7 11 6 8 9 8 10 13 12 15 14 15 0.9651 0.9861 1.7539 1.76 0.9862 0.9651 1.7559 0.9861 0.9861 0.965 1.76 0.9651 1.76 0.9651 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 8 4 4 12 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 8 9 9 8 10 10 12 15 15 14 15 15 105.2958 110.4665 107.078 109.6879 105.2467 108.8035 107.9043 109.7741 105.2148 105.1784 106.1859 108.6813 110.1096 107.1915 105.1563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 5 11 1 1 5 5 11 3 4 8 9 15 3 4 8 9 15 7 11 7 13 13 7 11 7 13 13 12 5 4 1 7 12 5 4 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0157 178.968 178.5952 178.3596 184.7594 176.1352 178.6221 176.5479 181.5266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 6 6 9 9 6 6 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 8 10 8 10 12 15 12 15 3 10 3 10 14 15 14 15 9 14 9 14 -142.5834 -28.3984 -24.254 89.9311 37.6052 152.9138 -77.1793 38.1293 -114.6289 128.0918 -0.3395 -117.6188 21.5474 135.5736 -96.7206 17.3056 -29.749 87.4506 82.5439 -160.2565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00033 0.00164 0.00201 0.00345 0.00409 0.00439 0.00696 0.00826 0.01086 0.01224 0.01227 0.01306 0.01447 0.01494 0.01621 0.01800 0.01841 0.01866 0.01938 0.01980 0.02037 0.02147 0.02171 0.05910 0.06530 0.06753 0.07137 0.07261 0.43642 0.43765 0.45032 0.45472 0.45787 0.52650 0.52672 0.52679 0.52691 0.52702 Angle between NR and scaled steps= 3.53 degrees. Angle between quadratic step and forces= 76.79 degrees. 1 2 3 0.05332723 0.00161676 0.00000058 0.00111870 0.00030607 0.00030607 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 1.82370 1.86340 3.31437 3.32589 1.86370 1.82373 3.31810 1.86350 1.86346 1.82366 3.32597 1.82377 3.32585 1.82385 1.86354 1.83776 1.92800 1.86886 1.91441 1.83690 1.89898 1.88328 1.91592 1.83634 1.83571 1.85329 1.89685 1.92178 1.87084 1.83532 3.12470 3.10696 3.12358 3.11707 3.11296 3.22466 3.07414 3.11754 3.08134 3.16824 -2.48855 -0.49565 -0.42331 1.56959 0.65633 2.66885 -1.34703 0.66548 -2.00065 2.23562 -0.00593 -2.05284 0.37607 2.36621 -1.68809 0.30204 -0.51922 1.52630 1.44066 -2.79700 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00005 0.00005 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00006 0.00005 -0.00004 0.00001 -0.00007 0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00006 -0.00002 -0.00001 0.00008 -0.00010 -0.00004 0.00000 0.00002 0.00009 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00013 -0.00180 0.00240 0.00005 0.00010 0.00492 -0.00012 -0.00004 0.00012 0.00119 0.00004 0.00070 -0.00003 -0.00024 0.00046 -0.00350 0.01878 -0.00529 -0.00082 -0.00130 -0.00059 -0.00704 -0.00131 0.00002 -0.00308 0.00028 -0.00254 0.00372 -0.00029 0.00943 0.00375 -0.00207 -0.00188 0.00535 -0.00026 -0.00331 -0.00052 0.00374 0.00381 0.08848 0.08629 0.09634 0.09415 -0.05475 -0.05417 -0.06468 -0.06411 -0.09136 -0.08243 -0.09601 -0.08708 0.04449 0.04432 0.05220 0.05203 0.01073 0.01109 0.00980 0.01017 0.00002 -0.00024 -0.00182 0.00228 0.00004 0.00010 0.00484 -0.00007 -0.00012 0.00012 0.00126 0.00005 0.00084 -0.00003 -0.00009 0.00064 -0.00323 0.01802 -0.00523 -0.00052 -0.00190 -0.00160 -0.00659 -0.00113 0.00010 -0.00333 0.00037 -0.00254 0.00357 -0.00016 0.00872 0.00321 -0.00302 -0.00242 0.00515 0.00035 -0.00349 -0.00042 0.00331 0.00399 0.08872 0.08624 0.09669 0.09421 -0.05473 -0.05426 -0.06464 -0.06417 -0.09124 -0.08226 -0.09583 -0.08685 0.04452 0.04436 0.05229 0.05213 0.01078 0.01116 0.00977 0.01015 1.82372 1.86316 3.31255 3.32818 1.86375 1.82383 3.32294 1.86343 1.86334 1.82378 3.32723 1.82382 3.32670 1.82382 1.86346 1.83840 1.92477 1.88688 1.90918 1.83638 1.89708 1.88169 1.90933 1.83522 1.83581 1.84997 1.89722 1.91924 1.87441 1.83516 3.13343 3.11017 3.12056 3.11465 3.11812 3.22501 3.07065 3.11713 3.08465 3.17222 -2.39983 -0.40940 -0.32662 1.66381 0.60161 2.61459 -1.41167 0.60131 -2.09189 2.15336 -0.10176 -2.13969 0.42059 2.41057 -1.63580 0.35417 -0.50844 1.53746 1.45043 -2.78685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000036 0.208963 0.053195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358475e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4408573914 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) -0.0096858782 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.986068 1.551048 0.000000 1.753890 2.278409 2.250388 0.000000 4.377425 5.105536 3.667685 4.184444 0.000000 4.926394 5.714797 4.214073 4.856282 0.965078 0.000000 2.744260 3.178779 1.759986 3.637123 2.741681 3.196002 0.000000 3.171313 3.765235 2.266504 3.621966 1.755863 2.270727 0.986101 0.000000 4.166672 4.958088 3.646760 3.635805 0.986120 1.550595 3.192403 2.274135 0.000000 3.220719 3.420848 2.275538 4.049649 3.150969 3.720232 0.965040 1.550221 3.684412 0.000000 2.738314 3.226008 3.167660 0.986229 4.358663 5.047691 4.363713 4.169172 3.646624 4.745400 0.000000 3.168748 3.443654 3.515625 1.549993 4.614640 5.415797 4.598512 4.419142 3.971225 4.791219 0.965099 0.000000 4.315469 5.121088 4.187298 3.160219 2.744827 3.173136 4.422066 3.683980 1.760030 4.948323 2.745630 3.181543 0.000000 4.584575 5.462050 4.534326 3.533078 3.224457 3.405818 4.848525 4.143074 2.279750 5.503267 3.156876 3.783093 0.965138 0.000000 3.598813 4.346321 3.632990 2.244507 3.166600 3.737285 4.217426 3.652775 2.257473 4.715718 1.759966 2.262077 0.986145 1.549729 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:2.2301,-.1399,-.468;3.0579,-.1131,.0274;1.7632,.6982,-.24;1.2217,-1.4605,.0937;-1.8087,1.4241,.1674;-2.2805,1.8385,-.5654;.8323,2.1557,.0861;-.12,1.9036,.1305;-1.8675,.4543,-.0016;1.0469,2.4904,.9654;.6141,-2.1947,.3476;.7028,-2.2764,1.3051;-1.92,-1.2933,-.2038;-2.0934,-1.5155,-1.1269;-1.013,-1.635,-.0223; 2.0376243 2.0298472 1.0634321 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= 5.40D-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 -382.395236623018 -382.395236623 1 3.810710677186e+02 -1.311480160677e+03 3.445753909204e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.11D+01 1.41D+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= 8.29D-01 1.88D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.11D-03 1.24D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.87D-05 5.08D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.54D-08 1.62D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.71D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.65D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.276 -0.195 54.834 0.700 -0.497 48.823 50.879 -0.190 49.925 1.659 -0.185 46.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1612.200S Sat Apr 22 04:49:06 2023 -19.12292 -19.12277 -19.12266 -19.12262 -19.12262 -1.02317 -1.01398 -1.01385 -0.99858 -0.99844 -0.53452 -0.53243 -0.53033 -0.52864 -0.52815 -0.42575 -0.42327 -0.39702 -0.39103 -0.37780 -0.32711 -0.32417 -0.32377 -0.31950 -0.31869 0.01149 0.05045 0.05214 0.08551 0.09068 0.11072 0.12712 0.13073 0.13620 0.14560 0.15685 0.16460 0.17230 0.18062 0.18861 0.19459 0.21132 0.22732 0.23952 0.24204 0.25192 0.26142 0.26723 0.29165 0.29537 0.29679 0.30998 0.37117 0.39368 0.41560 0.48246 0.49731 0.50110 0.52649 0.53717 0.58308 0.58683 0.60033 0.63256 0.64441 0.89559 0.95314 0.95740 0.96535 0.97250 0.98575 1.00957 1.01992 1.02365 1.02773 1.07586 1.08413 1.09481 1.10210 1.10825 1.21071 1.22493 1.26311 1.27668 1.28920 1.30265 1.31657 1.31961 1.33591 1.34322 1.37557 1.40057 1.40640 1.44474 1.45535 1.58146 1.59434 1.59887 1.61963 1.63117 1.67804 1.69644 1.73158 1.80040 1.81305 2.02119 2.02488 2.02709 2.03272 2.04469 2.26554 2.29800 2.30540 2.35244 2.35478 2.56309 2.56962 2.57562 2.58145 2.60519 2.69970 2.70241 2.73977 2.76183 2.77692 3.06691 3.07103 3.09878 3.10489 3.11696 3.12881 3.13039 3.14119 3.15930 3.17402 3.29277 3.29720 3.31468 3.32892 3.33121 3.67010 3.67130 3.70159 3.72006 3.72266 3.88348 3.89135 3.90059 3.91120 3.91828 4.97624 4.98285 4.99619 4.99933 5.01059 5.37238 5.38694 5.38898 5.40855 5.41044 5.64700 5.65447 5.66083 5.66932 5.67180 49.86171 49.86716 49.90502 49.90807 49.92628 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 -0.764060 0.321901 0.438319 0.444760 -0.759381 0.319224 -0.746600 0.430750 0.442735 0.315550 -0.758517 0.318190 -0.751908 0.315861 0.433176 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003840 0.002577 -0.000299 0.004433 -0.002871 -0.00000 4.48221560e-01 4.11509164e-01 6.02443036e-01 5.52763519e+01 -1.95250424e-01 5.48341767e+01 7.00073997e-01 -4.96972242e-01 4.88231088e+01 -19.2863 0.0011 0.0014 0.0016 4.4747 17.0760 24.5999 35.2468 64.1004 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 14.6547 34.4374 64.0483 66.5837 178.7818 213.6892 215.9483 242.5635 249.7360 254.6269 264.3356 269.0825 283.3154 286.1737 420.1227 428.8858 468.2727 516.9936 536.1401 657.1092 681.7492 768.9922 815.3559 870.4548 1608.9067 1612.4106 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0.144970e+01 0.161278 0.371355 9 0.142785e+01 0.154684 0.356172 10 0.141374e+01 0.150371 0.346242 11 0.138747e+01 0.142224 0.327482 12 0.137540e+01 0.138429 0.318745 13 0.134196e+01 0.127740 0.294132 14 0.133570e+01 0.125710 0.289459 15 0.115165e+01 0.061320 0.141195 16 0.114446e+01 0.058602 0.134936 17 0.111654e+01 0.047875 0.110237 18 0.108993e+01 0.037398 0.086113 19 0.108135e+01 0.033965 0.078207 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.413828e+06 5.616819 12.933205 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1393 1.0460 1.5313 2.1764 -29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552 2.8384 -6.1094 3.2710 -1.0004 15.6380 0.2552 27.8261 14.9373 5.0774 -5.4700 9.2411 -4.6294 -5.1653 -5.8318 11.5383 3.2395 -481.8352 -628.1578 -46.2703 -22.4804 80.6573 -2.4966 9.7533 25.3397 -2.2745 -187.8026 -100.0154 -71.9376 -1.3618 46.4720 7.1217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952366 1.058E-9 5.28E-5 0.120498 0.1333766 -382.2618601 -382.2609159 -382.3142631 -6.5509303,1.5095009,5.0414293,-4.3790616,1.3172567,-9.7492682 C01 [X(H10O5)] 0.1119226 0.2360909 -0.8154228 -1.1510819 0.0236729 0.071483 0.0211516 -1.0499699 -0.1524879 0.0742678 -0.1917361 -0.7367116 0.41649 -0.0045417 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.4408573914 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) -0.0096858782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.986068 1.551048 0.000000 1.753890 2.278409 2.250388 0.000000 4.377425 5.105536 3.667685 4.184444 0.000000 4.926394 5.714797 4.214073 4.856282 0.965078 0.000000 2.744260 3.178779 1.759986 3.637123 2.741681 3.196002 0.000000 3.171313 3.765235 2.266504 3.621966 1.755863 2.270727 0.986101 0.000000 4.166672 4.958088 3.646760 3.635805 0.986120 1.550595 3.192403 2.274135 0.000000 3.220719 3.420848 2.275538 4.049649 3.150969 3.720232 0.965040 1.550221 3.684412 0.000000 2.738314 3.226008 3.167660 0.986229 4.358663 5.047691 4.363713 4.169172 3.646624 4.745400 0.000000 3.168748 3.443654 3.515625 1.549993 4.614640 5.415797 4.598512 4.419142 3.971225 4.791219 0.965099 0.000000 4.315469 5.121088 4.187298 3.160219 2.744827 3.173136 4.422066 3.683980 1.760030 4.948323 2.745630 3.181543 0.000000 4.584575 5.462050 4.534326 3.533078 3.224457 3.405818 4.848525 4.143074 2.279750 5.503267 3.156876 3.783093 0.965138 0.000000 3.598813 4.346321 3.632990 2.244507 3.166600 3.737285 4.217426 3.652775 2.257473 4.715718 1.759966 2.262077 0.986145 1.549729 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:2.2301,-.1399,-.468;3.0579,-.1131,.0274;1.7632,.6982,-.24;1.2217,-1.4605,.0937;-1.8087,1.4241,.1674;-2.2805,1.8385,-.5654;.8323,2.1557,.0861;-.12,1.9036,.1305;-1.8675,.4543,-.0016;1.0469,2.4904,.9654;.6141,-2.1947,.3476;.7028,-2.2764,1.3051;-1.92,-1.2933,-.2038;-2.0934,-1.5155,-1.1269;-1.013,-1.635,-.0223; 2.0376243 2.0298472 1.0634321 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= 5.40D-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 -382.395236623020 -382.395236623 1 3.810710690121e+02 -1.311480161128e+03 3.445753900774e+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. PT57.800S Sat Apr 22 04:49:26 2023 -19.12292 -19.12277 -19.12266 -19.12262 -19.12262 -1.02317 -1.01398 -1.01385 -0.99858 -0.99844 -0.53452 -0.53243 -0.53033 -0.52864 -0.52815 -0.42575 -0.42327 -0.39702 -0.39103 -0.37780 -0.32711 -0.32417 -0.32377 -0.31950 -0.31869 0.01149 0.05045 0.05214 0.08551 0.09068 0.11072 0.12712 0.13073 0.13620 0.14560 0.15685 0.16460 0.17230 0.18062 0.18861 0.19459 0.21132 0.22732 0.23952 0.24204 0.25192 0.26142 0.26723 0.29165 0.29537 0.29679 0.30998 0.37117 0.39368 0.41560 0.48246 0.49731 0.50110 0.52649 0.53717 0.58308 0.58683 0.60033 0.63256 0.64441 0.89559 0.95314 0.95740 0.96535 0.97250 0.98575 1.00957 1.01992 1.02365 1.02773 1.07586 1.08413 1.09481 1.10210 1.10825 1.21071 1.22493 1.26311 1.27668 1.28920 1.30265 1.31657 1.31961 1.33591 1.34322 1.37557 1.40057 1.40640 1.44474 1.45535 1.58146 1.59434 1.59887 1.61963 1.63117 1.67804 1.69644 1.73158 1.80040 1.81305 2.02119 2.02488 2.02709 2.03272 2.04469 2.26554 2.29800 2.30540 2.35244 2.35478 2.56309 2.56962 2.57562 2.58145 2.60519 2.69970 2.70241 2.73977 2.76183 2.77692 3.06691 3.07103 3.09878 3.10489 3.11696 3.12881 3.13039 3.14119 3.15930 3.17402 3.29277 3.29720 3.31468 3.32892 3.33121 3.67010 3.67130 3.70159 3.72006 3.72266 3.88348 3.89135 3.90059 3.91120 3.91828 4.97624 4.98285 4.99619 4.99933 5.01059 5.37238 5.38694 5.38898 5.40855 5.41044 5.64700 5.65447 5.66083 5.66932 5.67180 49.86171 49.86716 49.90502 49.90807 49.92628 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 -0.764060 0.321901 0.438319 0.444760 -0.759381 0.319224 -0.746600 0.430750 0.442735 0.315550 -0.758517 0.318190 -0.751908 0.315861 0.433176 -0.00000 1.1393 1.0460 1.5313 2.1764 -29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552 2.8384 -6.1094 3.2710 -1.0004 15.6380 0.2552 27.8261 14.9373 5.0774 -5.4700 9.2411 -4.6294 -5.1653 -5.8318 11.5383 3.2395 -481.8352 -628.1578 -46.2703 -22.4804 80.6573 -2.4966 9.7533 25.3397 -2.2745 -187.8026 -100.0154 -71.9376 -1.3618 46.4720 7.1217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952366 RMSD=1.229e-09 Dipole=0.1119226,0.2360908,-0.8154231 Quadrupole=-6.55093,1.509501,5.041429,-4.3790612,1.3172567,-9.7492688 PG=C01 [X(H10O5)] 0 0.9789088123 2.085051466 -0.0976139379 0 0.995226431 2.8264092113 -0.7152429145 0 1.3125679055 1.3117887704 -0.6105136076 0 -0.6694348658 1.7169660916 0.3752562897 0 0.4041539009 -2.2387210439 -0.4670731656 0 0.9737221096 -2.839720511 0.0286753086 0 1.8929915219 -0.141288208 -1.4162593236 0 1.356176376 -0.9024544941 -1.0924528959 0 -0.2400312809 -1.8887623072 0.192462241 0 1.7090651693 -0.0857866841 -2.361983043 0 -1.568219912 1.4696573346 0.697236002 0 -2.1497422841 1.5836424226 -0.0645087484 0 -1.4417345985 -1.2094839206 1.2843386247 0 -1.1349253851 -1.2741457252 2.1971251317 0 -1.4921444742 -0.2425792039 1.0971592628 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.4408573914 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) -0.0096858782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.986068 1.551048 0.000000 1.753890 2.278409 2.250388 0.000000 4.377425 5.105536 3.667685 4.184444 0.000000 4.926394 5.714797 4.214073 4.856282 0.965078 0.000000 2.744260 3.178779 1.759986 3.637123 2.741681 3.196002 0.000000 3.171313 3.765235 2.266504 3.621966 1.755863 2.270727 0.986101 0.000000 4.166672 4.958088 3.646760 3.635805 0.986120 1.550595 3.192403 2.274135 0.000000 3.220719 3.420848 2.275538 4.049649 3.150969 3.720232 0.965040 1.550221 3.684412 0.000000 2.738314 3.226008 3.167660 0.986229 4.358663 5.047691 4.363713 4.169172 3.646624 4.745400 0.000000 3.168748 3.443654 3.515625 1.549993 4.614640 5.415797 4.598512 4.419142 3.971225 4.791219 0.965099 0.000000 4.315469 5.121088 4.187298 3.160219 2.744827 3.173136 4.422066 3.683980 1.760030 4.948323 2.745630 3.181543 0.000000 4.584575 5.462050 4.534326 3.533078 3.224457 3.405818 4.848525 4.143074 2.279750 5.503267 3.156876 3.783093 0.965138 0.000000 3.598813 4.346321 3.632990 2.244507 3.166600 3.737285 4.217426 3.652775 2.257473 4.715718 1.759966 2.262077 0.986145 1.549729 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:2.2301,-.1399,-.468;3.0579,-.1131,.0274;1.7632,.6982,-.24;1.2217,-1.4605,.0937;-1.8087,1.4241,.1674;-2.2805,1.8385,-.5654;.8323,2.1557,.0861;-.12,1.9036,.1305;-1.8675,.4543,-.0016;1.0469,2.4904,.9654;.6141,-2.1947,.3476;.7028,-2.2764,1.3051;-1.92,-1.2933,-.2038;-2.0934,-1.5155,-1.1269;-1.013,-1.635,-.0223; 2.0376243 2.0298472 1.0634321 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= 5.40D-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 -382.395236623020 -382.395236623 1 3.810710690121e+02 -1.311480161128e+03 3.445753900774e+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 7.9877 155.22 0.0151 0.000 24 27 0.12441 25 26 0.67888 -382.101693291 2 Singlet-A 8.0102 154.78 0.0057 0.000 24 26 0.67749 25 27 0.12678 3 Singlet-A 8.1138 152.81 0.0018 0.000 21 27 -0.10304 22 28 0.11439 23 26 0.68344 4 Singlet-A 8.1353 152.40 0.1870 0.000 22 26 0.67549 23 28 0.10800 25 28 -0.11628 5 Singlet-A 8.2268 150.71 0.2309 0.000 21 26 0.67300 23 27 -0.11181 24 28 -0.11782 6 Singlet-A 9.1033 136.20 0.0095 0.000 21 27 -0.10387 24 26 -0.13556 24 27 0.29219 24 28 -0.10785 25 27 0.55234 7 Singlet-A 9.1298 135.80 0.0074 0.000 22 26 -0.10509 22 27 -0.12390 24 27 0.55464 25 26 -0.11638 25 27 -0.29211 8 Singlet-A 9.1851 134.98 0.0109 0.000 21 27 -0.20887 22 26 0.13958 23 28 -0.11818 24 30 0.12338 25 28 0.59057 9 Singlet-A 9.1928 134.87 0.0326 0.000 21 26 0.18709 21 28 0.10544 22 27 -0.16645 23 27 0.21543 24 28 0.55763 25 27 0.10962 25 30 0.12399 10 Singlet-A 9.2518 134.01 0.0037 0.000 20 26 -0.18444 21 27 -0.24317 22 27 0.21463 22 28 0.49437 22 29 -0.10467 23 26 -0.13489 25 28 -0.11461 25 29 0.13418 11 Singlet-A 9.3361 132.80 0.0444 0.000 22 27 -0.20332 23 27 0.53803 23 28 -0.16010 24 28 -0.29275 25 27 -0.12921 12 Singlet-A 9.3631 132.42 0.0097 0.000 21 27 0.22497 22 27 0.52313 22 28 -0.16415 23 27 0.29532 25 28 0.14686 13 Singlet-A 9.3813 132.16 0.0381 0.000 21 27 0.21210 22 27 -0.21003 22 28 0.14853 23 28 0.54332 25 28 0.20133 14 Singlet-A 9.4064 131.81 0.0130 0.000 21 27 0.46019 22 28 0.34695 23 27 -0.10067 23 28 -0.29070 24 27 0.15080 24 28 -0.11236 15 Singlet-A 9.4404 131.33 0.0009 0.000 20 26 -0.19859 21 28 0.62323 24 28 -0.11625 16 Singlet-A 9.6661 128.27 0.0022 0.000 20 26 0.62110 21 28 0.22187 22 27 0.14223 17 Singlet-A 9.9419 124.71 0.0540 0.000 19 26 0.64630 20 28 0.15361 22 29 0.11247 18 Singlet-A 10.0274 123.65 0.0011 0.000 19 26 0.15025 22 28 -0.13909 22 29 -0.26363 23 29 -0.12321 24 29 -0.14538 24 30 0.14683 25 29 0.51007 19 Singlet-A 10.0504 123.36 0.0597 0.000 18 26 -0.31843 20 27 -0.13415 22 30 0.11104 24 29 0.42969 25 29 0.20782 25 30 0.23609 20 Singlet-A 10.1120 122.61 0.0038 0.000 21 27 0.10450 21 29 0.10959 22 29 0.36078 23 29 0.40607 23 30 -0.14849 24 30 0.21205 25 29 0.19155 PT1766.200S Sat Apr 22 04:56:52 2023 -19.12292 -19.12277 -19.12266 -19.12262 -19.12262 -1.02317 -1.01398 -1.01385 -0.99858 -0.99844 -0.53452 -0.53243 -0.53033 -0.52864 -0.52815 -0.42575 -0.42327 -0.39702 -0.39103 -0.37780 -0.32711 -0.32417 -0.32377 -0.31950 -0.31869 0.01149 0.05045 0.05214 0.08551 0.09068 0.11072 0.12712 0.13073 0.13620 0.14560 0.15685 0.16460 0.17230 0.18062 0.18861 0.19459 0.21132 0.22732 0.23952 0.24204 0.25192 0.26142 0.26723 0.29165 0.29537 0.29679 0.30998 0.37117 0.39368 0.41560 0.48246 0.49731 0.50110 0.52649 0.53717 0.58308 0.58683 0.60033 0.63256 0.64441 0.89559 0.95314 0.95740 0.96535 0.97250 0.98575 1.00957 1.01992 1.02365 1.02773 1.07586 1.08413 1.09481 1.10210 1.10825 1.21071 1.22493 1.26311 1.27668 1.28920 1.30265 1.31657 1.31961 1.33591 1.34322 1.37557 1.40057 1.40640 1.44474 1.45535 1.58146 1.59434 1.59887 1.61963 1.63117 1.67804 1.69644 1.73158 1.80040 1.81305 2.02119 2.02488 2.02709 2.03272 2.04469 2.26554 2.29800 2.30540 2.35244 2.35478 2.56309 2.56962 2.57562 2.58145 2.60519 2.69970 2.70241 2.73977 2.76183 2.77692 3.06691 3.07103 3.09878 3.10489 3.11696 3.12881 3.13039 3.14119 3.15930 3.17402 3.29277 3.29720 3.31468 3.32892 3.33121 3.67010 3.67130 3.70159 3.72006 3.72266 3.88348 3.89135 3.90059 3.91120 3.91828 4.97624 4.98285 4.99619 4.99933 5.01059 5.37238 5.38694 5.38898 5.40855 5.41044 5.64700 5.65447 5.66083 5.66932 5.67180 49.86171 49.86716 49.90502 49.90807 49.92628 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 -0.764060 0.321901 0.438319 0.444760 -0.759381 0.319224 -0.746600 0.430750 0.442735 0.315550 -0.758517 0.318190 -0.751908 0.315861 0.433176 -0.00000 1.1393 1.0460 1.5313 2.1764 -29.4577 -38.4056 -29.0252 -1.0004 15.6380 0.2552 2.8384 -6.1094 3.2710 -1.0004 15.6380 0.2552 27.8261 14.9373 5.0774 -5.4700 9.2411 -4.6294 -5.1653 -5.8318 11.5383 3.2395 -481.8352 -628.1578 -46.2703 -22.4804 80.6573 -2.4966 9.7533 25.3397 -2.2745 -187.8026 -100.0154 -71.9376 -1.3618 46.4720 7.1217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952366 RMSD=1.229e-09 PG=C01 [X(H10O5)] 0 0.9789088123 2.085051466 -0.0976139379 0 0.995226431 2.8264092113 -0.7152429145 0 1.3125679055 1.3117887704 -0.6105136076 0 -0.6694348658 1.7169660916 0.3752562897 0 0.4041539009 -2.2387210439 -0.4670731656 0 0.9737221096 -2.839720511 0.0286753086 0 1.8929915219 -0.141288208 -1.4162593236 0 1.356176376 -0.9024544941 -1.0924528959 0 -0.2400312809 -1.8887623072 0.192462241 0 1.7090651693 -0.0857866841 -2.361983043 0 -1.568219912 1.4696573346 0.697236002 0 -2.1497422841 1.5836424226 -0.0645087484 0 -1.4417345985 -1.2094839206 1.2843386247 0 -1.1349253851 -1.2741457252 2.1971251317 0 -1.4921444742 -0.2425792039 1.0971592628 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 scrf=(smd,Solvent=Water) 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:.9789,2.0851,-.0976;.9952,2.8264,-.7152;1.3126,1.3118,-.6105;-.6694,1.717,.3753;.4042,-2.2387,-.4671;.9737,-2.8397,.0287;1.893,-.1413,-1.4163;1.3562,-.9025,-1.0925;-.24,-1.8888,.1925;1.7091,-.0858,-2.362;-1.5682,1.4697,.6972;-2.1497,1.5836,-.0645;-1.4417,-1.2095,1.2843;-1.1349,-1.2741,2.1971;-1.4921,-.2426,1.0972; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.4408573914 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) -0.0096858782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.986068 1.551048 0.000000 1.753890 2.278409 2.250388 0.000000 4.377425 5.105536 3.667685 4.184444 0.000000 4.926394 5.714797 4.214073 4.856282 0.965078 0.000000 2.744260 3.178779 1.759986 3.637123 2.741681 3.196002 0.000000 3.171313 3.765235 2.266504 3.621966 1.755863 2.270727 0.986101 0.000000 4.166672 4.958088 3.646760 3.635805 0.986120 1.550595 3.192403 2.274135 0.000000 3.220719 3.420848 2.275538 4.049649 3.150969 3.720232 0.965040 1.550221 3.684412 0.000000 2.738314 3.226008 3.167660 0.986229 4.358663 5.047691 4.363713 4.169172 3.646624 4.745400 0.000000 3.168748 3.443654 3.515625 1.549993 4.614640 5.415797 4.598512 4.419142 3.971225 4.791219 0.965099 0.000000 4.315469 5.121088 4.187298 3.160219 2.744827 3.173136 4.422066 3.683980 1.760030 4.948323 2.745630 3.181543 0.000000 4.584575 5.462050 4.534326 3.533078 3.224457 3.405818 4.848525 4.143074 2.279750 5.503267 3.156876 3.783093 0.965138 0.000000 3.598813 4.346321 3.632990 2.244507 3.166600 3.737285 4.217426 3.652775 2.257473 4.715718 1.759966 2.262077 0.986145 1.549729 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:2.2301,-.1399,-.468;3.0579,-.1131,.0274;1.7632,.6982,-.24;1.2217,-1.4605,.0937;-1.8087,1.4241,.1674;-2.2805,1.8385,-.5654;.8323,2.1557,.0861;-.12,1.9036,.1305;-1.8675,.4543,-.0016;1.0469,2.4904,.9654;.6141,-2.1947,.3476;.7028,-2.2764,1.3051;-1.92,-1.2933,-.2038;-2.0934,-1.5155,-1.1269;-1.013,-1.635,-.0223; 2.0376243 2.0298472 1.0634321 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= 3.70D-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 -382.399193063861 -382.408772894262 -0.009579830401 -382.408816806425 -0.000043912162 -382.408825799431 -0.000008993006 -382.408830904572 -0.000005105141 -382.408830939610 -0.000000035039 -382.408830939654 -0.000000000043 -382.408830939745 -0.000000000092 -382.408830939747 -0.000000000002 -382.408830940 9 3.810399019808e+02 -1.311551851491e+03 3.446646531550e+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. PT405.900S Sat Apr 22 04:58:50 2023 -19.12270 -19.12256 -19.12244 -19.12241 -19.12240 -1.02220 -1.01297 -1.01285 -0.99750 -0.99737 -0.53342 -0.53133 -0.52923 -0.52757 -0.52706 -0.42585 -0.42338 -0.39728 -0.39128 -0.37823 -0.32737 -0.32444 -0.32390 -0.31985 -0.31903 0.01027 0.04867 0.05085 0.08363 0.08880 0.10944 0.12630 0.12995 0.13466 0.14468 0.15552 0.16344 0.17057 0.17904 0.18602 0.19243 0.20881 0.22497 0.23714 0.23936 0.24654 0.25765 0.26479 0.28822 0.29079 0.29480 0.30456 0.35628 0.37987 0.40275 0.46190 0.48079 0.48467 0.50547 0.50913 0.53503 0.54856 0.56187 0.57265 0.57939 0.59101 0.62022 0.63074 0.64827 0.65561 0.68219 0.69877 0.71565 0.73476 0.77405 0.79616 0.81135 0.81940 0.83061 0.84481 0.84542 0.85438 0.86238 0.87776 0.88932 0.90533 0.92486 0.94236 0.94959 0.96059 0.98719 1.02407 1.02810 1.03303 1.03907 1.05855 1.06747 1.06907 1.08305 1.09972 1.11769 1.12470 1.14319 1.14447 1.15998 1.21061 1.21663 1.23355 1.24446 1.25427 1.27628 1.28237 1.30071 1.32865 1.34489 1.37816 1.39778 1.48218 1.49784 1.50179 1.53699 1.55596 1.56406 1.57299 1.57782 1.60842 1.61780 1.64451 1.66439 1.75345 1.80429 1.83929 1.84981 1.91710 1.93453 2.19396 2.19977 2.23065 2.23552 2.24392 2.66011 2.68171 2.69611 2.72640 2.75618 2.78495 2.80666 2.82761 2.82894 2.86847 3.06248 3.09637 3.09842 3.13337 3.13816 3.16104 3.17036 3.20235 3.24972 3.27139 3.27932 3.31767 3.32445 3.36632 3.38366 3.39790 3.42667 3.43298 3.45815 3.46285 3.49167 3.49539 3.55978 3.57364 3.60595 3.77103 3.79226 3.80637 3.84787 3.85179 4.00122 4.00214 4.02461 4.03280 4.03458 4.11074 4.11787 4.17808 4.22377 4.23710 4.28328 4.29374 4.32441 4.33749 4.35416 4.62333 4.62759 4.64494 4.65683 4.66416 4.81689 4.82234 4.84732 4.86019 4.86875 5.04159 5.05347 5.06714 5.08260 5.09430 5.13049 5.13629 5.13941 5.14433 5.16818 5.26208 5.26787 5.27794 5.28772 5.29190 5.35564 5.36345 5.37175 5.41290 5.42141 5.42882 5.44062 5.45440 5.45644 5.46048 5.57576 5.57641 5.58016 5.58133 5.58714 5.64230 5.67047 5.68265 5.69388 5.70000 5.77290 5.78643 5.79444 5.90428 5.91629 6.91074 6.91376 6.97543 6.98125 6.98636 6.99579 7.00950 7.04252 7.04882 7.09771 14.38474 14.38646 14.38950 14.38974 14.39373 14.39668 14.39876 14.40422 14.40682 14.41036 14.42699 14.43261 14.43446 14.45078 14.45464 14.65721 14.65871 14.66163 14.66948 14.67163 15.05871 15.06213 15.06376 15.06407 15.06618 50.00276 50.00382 50.00730 50.01049 50.01225 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 -0.800464 0.297004 0.500375 0.508506 -0.800808 0.296584 -0.793548 0.499968 0.503553 0.296017 -0.805376 0.297260 -0.796305 0.295677 0.501558 0.00000 1.0789 0.9933 1.4511 2.0631 -29.2407 -37.8154 -28.8412 -0.9436 14.9612 0.2754 2.7251 -5.8496 3.1246 -0.9436 14.9612 0.2754 26.8082 14.3338 4.9239 -5.2768 8.9399 -4.5569 -5.0342 -5.6593 11.1088 3.2359 -480.5751 -622.0586 -45.6108 -21.5968 77.7623 -2.3857 9.2488 24.4292 -2.1507 -186.4840 -99.0143 -71.4967 -1.0127 44.8573 6.9309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088309 RMSD=1.116e-09 Dipole=0.1065657,0.2231227,-0.7730915 Quadrupole=-6.2845033,1.4418162,4.8426871,-4.1753684,1.248572,-9.3254621 PG=C01 [X(H10O5)] 0 0.9789088123 2.085051466 -0.0976139379 0 0.995226431 2.8264092113 -0.7152429145 0 1.3125679055 1.3117887704 -0.6105136076 0 -0.6694348658 1.7169660916 0.3752562897 0 0.4041539009 -2.2387210439 -0.4670731656 0 0.9737221096 -2.839720511 0.0286753086 0 1.8929915219 -0.141288208 -1.4162593236 0 1.356176376 -0.9024544941 -1.0924528959 0 -0.2400312809 -1.8887623072 0.192462241 0 1.7090651693 -0.0857866841 -2.361983043 0 -1.568219912 1.4696573346 0.697236002 0 -2.1497422841 1.5836424226 -0.0645087484 0 -1.4417345985 -1.2094839206 1.2843386247 0 -1.1349253851 -1.2741457252 2.1971251317 0 -1.4921444742 -0.2425792039 1.0971592628