Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF61 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.1231;.5621,2.6563,.203;-.2566,2.1381,.3849;.6785,2.5854,-.7493; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071411/Gau-7783.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071411/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF61 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 10 5 11 16 6 9 18 13 8 10 20 16 12 15 19 14 15 17 18 20 21 0.9757 0.9615 1.842 1.8405 0.9705 1.9489 0.9886 0.9622 1.792 1.7131 0.975 0.9775 1.7319 1.8676 0.9802 1.7663 1.8095 0.9643 0.9843 0.9621 0.9791 0.9858 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 2 2 2 6 6 9 8 8 10 4 4 12 6 6 14 4 4 4 8 8 17 5 12 12 20 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 3 10 10 16 6 9 18 9 18 18 10 20 20 12 15 15 14 15 15 8 17 18 17 18 18 16 20 21 21 103.8675 95.0304 103.1457 160.9525 93.3491 126.6605 102.3796 106.2493 97.2663 122.7683 103.6585 100.0631 106.4865 103.5596 96.884 91.9884 99.6853 99.8686 103.6547 91.4459 136.4861 100.9772 118.4297 96.0351 105.9538 164.5359 94.9339 99.7014 104.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 7 1 11 11 7 1 5 7 1 11 11 7 2 6 8 10 12 15 20 2 6 8 10 12 15 20 5 13 16 7 19 13 19 5 13 16 7 19 13 19 7 1 2 13 2 7 4 7 1 2 13 2 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.6412 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 172.0735 171.3561 176.2965 167.8284 170.5639 174.5372 188.7158 171.2774 171.5342 187.0773 182.7932 179.8209 181.4684 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 3 10 10 10 2 2 3 3 16 16 11 11 11 2 2 9 9 18 18 2 6 9 10 10 10 20 20 20 8 8 10 10 4 4 12 12 4 4 15 15 4 8 17 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 5 5 5 5 5 5 7 7 7 7 11 11 16 16 16 13 13 13 13 13 13 18 18 18 16 16 16 16 16 16 19 19 19 19 13 13 13 13 19 19 19 19 18 18 18 6 9 18 6 9 18 8 20 8 20 12 15 8 17 18 14 15 14 15 14 15 16 16 16 4 17 18 4 17 18 12 21 12 21 6 14 6 14 20 21 20 21 5 5 5 20.8793 -90.9005 118.2119 -81.9452 166.2751 15.3874 -10.4482 93.0814 -115.4137 -11.8841 55.3958 -38.335 -42.7661 -178.6762 53.6661 10.0206 114.8545 139.995 -115.171 -92.3184 12.5156 -52.0053 43.0594 157.7386 104.7569 -107.1963 3.8039 -2.9672 145.0796 -103.9202 11.3899 111.9145 -95.6884 4.8362 -6.3579 94.6621 -109.9459 -8.9259 -18.212 -122.7538 77.875 -26.6668 -52.9781 39.6788 161.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 396.1245043657 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00100 0.00203 0.00254 0.00346 0.00471 0.00552 0.00651 0.00745 0.00867 0.01064 0.01120 0.01322 0.01515 0.01882 0.02172 0.02925 0.03396 0.03531 0.04080 0.04550 0.04740 0.04905 0.05298 0.05350 0.05656 0.05832 0.05976 0.06080 0.06578 0.06732 0.06876 0.06986 0.07128 0.07390 0.07566 0.08139 0.08597 0.09584 0.10069 0.11328 0.14028 0.14940 0.46175 0.46533 0.47696 0.48114 0.48737 0.50501 0.51458 0.51676 0.53659 0.54665 0.55009 0.55133 0.55257 0.64332 -3.79226145e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.85399 1.82443 3.46705 3.42178 1.84769 3.50283 1.86629 1.82348 3.42467 3.32094 1.84700 1.85312 3.34660 3.52715 1.85324 3.37362 3.47577 1.82524 1.86363 1.82317 1.85465 1.86469 1.82429 1.82678 1.67636 1.88215 2.90454 1.70293 2.13348 1.74662 1.86016 1.74753 2.18104 1.80712 1.76254 1.80009 1.81389 1.69748 1.66067 1.82867 1.73391 1.82646 1.55934 2.22454 1.79638 2.20213 1.73990 1.85921 2.81486 1.62841 1.80961 1.83008 2.98026 2.99899 2.94784 3.02104 2.94390 3.03191 3.02452 3.21640 2.96385 3.01247 3.23639 3.13980 3.19707 3.15916 0.36197 -1.65214 2.12553 -1.53055 2.73853 0.23301 -0.18965 1.61284 -2.04921 -0.24673 1.07019 -0.62573 -0.95050 2.93652 0.79119 -0.11389 1.74596 2.11348 -2.30986 -1.86542 -0.00558 -0.94722 0.79203 2.86187 1.81740 -2.03028 0.02433 -0.00228 2.43323 -1.79535 0.16959 1.98460 -1.68599 0.12902 -0.00147 1.86045 -1.82451 0.03741 -0.21648 -2.05349 1.48295 -0.35407 -0.79234 0.80572 3.11777 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00009 0.00007 0.00002 -0.00055 -0.00001 -0.00000 -0.00032 0.00011 0.00000 -0.00000 -0.00009 -0.00023 -0.00001 0.00020 0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00015 0.00016 0.00005 -0.00003 0.00000 0.00027 -0.00001 -0.00012 -0.00014 0.00003 0.00003 -0.00019 0.00002 0.00000 -0.00033 -0.00006 -0.00015 -0.00003 0.00026 -0.00020 -0.00017 0.00023 -0.00018 -0.00001 0.00017 -0.00007 0.00016 -0.00006 -0.00015 -0.00008 0.00009 -0.00001 0.00005 -0.00017 0.00009 -0.00002 0.00009 -0.00016 -0.00018 0.00008 -0.00005 -0.00019 -0.00011 -0.00011 -0.00021 -0.00021 -0.00021 -0.00031 0.00007 0.00007 0.00010 0.00010 -0.00106 -0.00071 0.00084 0.00036 0.00070 0.00046 0.00038 0.00042 0.00034 0.00020 0.00013 0.00060 0.00060 0.00040 -0.00009 0.00007 0.00006 0.00011 0.00027 0.00026 -0.00031 -0.00016 -0.00031 -0.00015 -0.00002 -0.00016 0.00001 -0.00013 0.00049 0.00055 0.00044 0.00050 -0.00060 -0.00041 -0.00024 0.00001 0.00000 0.00009 -0.00007 0.00003 -0.00026 0.00002 -0.00000 -0.00003 -0.00025 0.00000 0.00000 0.00007 -0.00004 0.00003 -0.00021 -0.00016 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00014 0.00001 -0.00007 0.00001 0.00005 0.00012 -0.00005 -0.00000 0.00011 -0.00013 -0.00003 -0.00004 0.00010 -0.00000 0.00008 0.00001 0.00010 -0.00023 -0.00009 0.00016 0.00004 0.00003 -0.00002 -0.00009 0.00004 0.00004 0.00002 0.00001 0.00002 0.00008 0.00006 0.00001 0.00010 -0.00006 -0.00018 -0.00027 0.00017 -0.00005 0.00006 0.00011 -0.00004 -0.00009 0.00009 -0.00009 -0.00014 0.00004 -0.00020 -0.00010 -0.00024 -0.00014 -0.00002 -0.00012 0.00005 -0.00012 0.00011 -0.00011 -0.00009 -0.00013 -0.00011 -0.00012 -0.00010 0.00015 0.00018 0.00032 -0.00023 -0.00038 -0.00013 -0.00009 -0.00024 0.00001 0.00013 0.00017 0.00011 0.00016 0.00001 0.00003 0.00003 0.00005 -0.00009 -0.00011 -0.00010 -0.00012 -0.00010 0.00000 0.00022 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00081 0.00002 -0.00000 -0.00035 -0.00014 0.00000 0.00000 -0.00002 -0.00027 0.00002 -0.00000 -0.00016 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00013 0.00020 0.00018 -0.00002 -0.00007 0.00028 0.00004 0.00000 -0.00020 0.00003 0.00014 -0.00032 -0.00001 -0.00004 -0.00023 -0.00007 -0.00007 -0.00002 0.00036 -0.00043 -0.00026 0.00039 -0.00014 0.00003 0.00015 -0.00016 0.00021 -0.00003 -0.00013 -0.00007 0.00012 0.00007 0.00011 -0.00016 0.00020 -0.00008 -0.00010 -0.00043 -0.00001 0.00003 0.00001 -0.00008 -0.00015 -0.00019 -0.00011 -0.00030 -0.00035 -0.00027 -0.00014 -0.00004 -0.00013 -0.00003 -0.00108 -0.00083 0.00088 0.00024 0.00081 0.00035 0.00029 0.00028 0.00022 0.00008 0.00002 0.00075 0.00078 0.00072 -0.00032 -0.00031 -0.00007 0.00002 0.00003 0.00027 -0.00019 0.00002 -0.00020 0.00000 -0.00000 -0.00012 0.00005 -0.00007 0.00040 0.00044 0.00034 0.00038 -0.00070 -0.00041 -0.00002 1.85399 1.82443 3.46706 3.42177 1.84774 3.50203 1.86630 1.82348 3.42432 3.32079 1.84701 1.85312 3.34657 3.52689 1.85326 3.37362 3.47561 1.82524 1.86364 1.82317 1.85468 1.86470 1.82429 1.82678 1.67623 1.88235 2.90473 1.70291 2.13341 1.74689 1.86020 1.74753 2.18084 1.80715 1.76268 1.79976 1.81388 1.69745 1.66044 1.82861 1.73384 1.82644 1.55970 2.22411 1.79612 2.20252 1.73976 1.85924 2.81501 1.62824 1.80982 1.83005 2.98013 2.99892 2.94796 3.02111 2.94401 3.03175 3.02472 3.21632 2.96376 3.01204 3.23638 3.13983 3.19707 3.15908 0.36182 -1.65233 2.12542 -1.53085 2.73818 0.23274 -0.18978 1.61280 -2.04935 -0.24677 1.06911 -0.62657 -0.94962 2.93676 0.79200 -0.11354 1.74625 2.11377 -2.30963 -1.86534 -0.00556 -0.94648 0.79281 2.86259 1.81708 -2.03059 0.02425 -0.00226 2.43326 -1.79508 0.16941 1.98462 -1.68618 0.12903 -0.00148 1.86033 -1.82447 0.03734 -0.21608 -2.05305 1.48328 -0.35369 -0.79304 0.80531 3.11775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001193 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.896161e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 10 5 11 16 6 9 18 13 8 10 20 16 12 15 19 14 15 17 18 20 21 0.9811 0.9654 1.8347 1.8107 0.9778 1.8536 0.9876 0.9649 1.8123 1.7574 0.9774 0.9806 1.7709 1.8665 0.9807 1.7852 1.8393 0.9659 0.9862 0.9648 0.9814 0.9867 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 2 2 2 6 6 9 8 8 10 4 4 12 6 6 14 4 4 4 8 8 17 5 12 12 20 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 3 10 10 16 6 9 18 9 18 18 10 20 20 12 15 15 14 15 15 8 17 18 17 18 18 16 20 21 21 104.6668 96.0484 107.8393 166.4181 97.5709 122.2396 100.0738 106.5792 100.1262 124.9642 103.5405 100.9863 103.1373 103.9282 97.2585 95.1494 104.7753 99.3455 104.6484 89.3436 127.4569 102.925 126.1727 99.6892 106.5247 161.2795 93.3008 103.6829 104.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 7 1 11 11 7 1 5 7 1 11 11 2 6 8 10 12 15 20 2 6 8 10 12 15 5 13 16 7 19 13 19 5 13 16 7 19 13 7 1 2 13 2 7 4 7 1 2 13 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.7564 -DE/DX = 0.0|-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 = 0.0 171.8295 168.8989 173.0931 168.6728 173.7157 173.2921 184.2861 169.8161 172.6018 185.4316 179.8972 183.1784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 3 3 10 10 10 2 2 3 3 16 16 11 11 11 2 2 9 9 18 18 2 6 9 10 10 10 20 20 20 8 8 10 10 4 4 12 12 4 4 15 15 4 8 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 5 5 5 5 5 5 7 7 7 7 11 11 16 16 16 13 13 13 13 13 13 18 18 18 16 16 16 16 16 16 19 19 19 19 13 13 13 13 19 19 19 19 18 18 6 9 18 6 9 18 8 20 8 20 12 15 8 17 18 14 15 14 15 14 15 16 16 16 4 17 18 4 17 18 12 21 12 21 6 14 6 14 20 21 20 21 5 5 20.7393 -94.6606 121.784 -87.6941 156.9061 13.3507 -10.8659 92.4087 -117.4113 -14.1366 61.3176 -35.8519 -54.4595 168.2502 45.3319 -6.5255 100.0359 121.0936 -132.345 -106.881 -0.3196 -54.2719 45.38 163.9729 104.1291 -116.3264 1.3939 -0.1305 139.4139 -102.8658 9.7169 113.7093 -96.5999 7.3925 -0.0845 106.596 -104.537 2.1435 -12.4033 -117.6565 84.9667 -20.2865 -45.3978 46.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0195973592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.123;.5621,2.6563,.203;-.2566,2.1382,.3849;.6785,2.5854,-.7493; 0.000000 0.975660 0.000000 0.961546 1.525184 0.000000 4.832633 4.349489 4.935616 0.000000 2.794502 1.840483 3.114272 3.501140 0.000000 2.961486 2.139442 2.985209 3.127230 0.988560 0.000000 2.813621 3.016088 3.190745 3.413508 3.768078 3.802545 0.000000 3.112077 3.004790 3.576240 2.733112 3.276681 3.393322 0.974955 0.000000 3.506957 2.535366 3.798654 4.165510 0.962236 1.560605 4.716682 4.191854 0.000000 1.841994 2.158708 2.263434 3.789188 3.265741 3.334243 0.977510 1.534975 4.196141 0.000000 5.158111 4.746911 5.081862 0.970501 3.998816 3.406907 3.835893 3.347501 4.647705 4.174067 0.000000 4.879567 4.650637 4.751723 1.532561 4.289695 3.698310 3.301527 3.029601 5.062584 3.714310 0.980204 0.000000 3.702931 3.226500 3.313291 2.987128 2.688918 1.713083 4.113775 3.903989 3.197792 3.783000 2.742013 2.907594 0.000000 3.143158 2.906915 2.620009 3.294315 2.958147 2.102483 3.603076 3.616695 3.622865 3.201200 3.045185 2.891799 0.964332 0.000000 4.163055 3.689437 3.897787 2.114822 2.989091 2.116964 3.897589 3.570351 3.573066 3.804540 1.766263 2.049543 0.984319 1.531985 0.000000 4.100646 3.538420 4.572963 1.948923 2.748085 2.973087 2.828337 1.867594 3.423200 3.122877 2.883734 3.143431 3.787733 3.969745 3.298004 0.000000 4.702139 4.121698 5.292618 2.728275 3.278332 3.695907 3.438394 2.474741 3.800176 3.766380 3.696041 4.004433 4.682772 4.899937 4.209671 0.962086 0.000000 3.550408 2.830727 4.021847 2.341692 1.792049 2.153329 3.041392 2.197938 2.450295 3.021627 3.159504 3.479854 3.299526 3.544595 3.034284 0.979053 1.549825 0.000000 4.484968 4.631990 4.257989 3.100808 4.976807 4.448364 2.714702 3.009813 5.876688 3.146986 2.774610 1.809479 3.637914 3.108254 3.154796 4.062687 4.912150 4.369445 0.000000 3.727323 3.910120 3.660930 3.000977 4.412582 4.046173 1.731918 2.130765 5.355177 2.217195 2.977184 2.133764 3.610311 3.035808 3.221623 3.473351 4.287124 3.760859 0.985845 0.000000 4.251028 4.436404 3.830198 3.499358 4.878652 4.235004 3.118079 3.485705 5.739555 3.269284 3.049697 2.187727 3.195817 2.538451 2.918313 4.506611 5.418896 4.620363 0.961932 1.536485 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2112,1.5072,-.5962;-2.2865,.5599,-.3751;-1.8787,1.5076,-1.4984;1.4638,-1.3022,.8022;-1.9505,-1.2029,.0336;-1.2845,-1.304,-.6899;.0891,1.8164,.9942;.0667,.9554,1.4511;-2.5616,-1.9404,-.058;-.6938,1.7879,.4096;2.0461,-1.3377,.0266;2.259,-.3963,-.1443;.011,-1.1966,-1.8057;.0135,-.2447,-1.9602;.771,-1.335,-1.1956;-.0298,-.8375,1.9648;-.304,-1.0423,2.8639;-.7901,-1.0678,1.3925;2.2713,1.3656,-.5564;1.471,1.583,-.0234;1.9468,1.3228,-1.461; 1.2922091 1.0429452 0.9213196 -19.12918 -19.12837 -19.12568 -19.12567 -19.12000 -19.11626 -19.11458 -1.03167 -1.01854 -1.01836 -1.01592 -1.00598 -1.00112 -0.99324 -0.55069 -0.53619 -0.53050 -0.52972 -0.52732 -0.52340 -0.52089 -0.43446 -0.41851 -0.41164 -0.40919 -0.39760 -0.39364 -0.37974 -0.33106 -0.32721 -0.32579 -0.32344 -0.32133 -0.31699 -0.31368 0.00226 0.04386 0.05056 0.06453 0.08517 0.09528 0.10703 0.11235 0.11483 0.13883 0.14248 0.15578 0.15963 0.16324 0.16730 0.17164 0.17841 0.19018 0.20069 0.20398 0.22160 0.22306 0.22667 0.22801 0.24317 0.24391 0.25937 0.26093 0.26677 0.27643 0.28029 0.28082 0.28706 0.29220 0.29587 0.33481 0.41386 0.42152 0.43503 0.46255 0.47405 0.48666 0.51586 0.52184 0.52979 0.54453 0.55211 0.56574 0.57330 0.58673 0.61228 0.61912 0.63397 0.64481 0.65011 0.66650 0.90878 0.93360 0.95795 0.96538 0.96908 0.97866 0.98514 1.00504 1.01514 1.01918 1.03389 1.04644 1.05601 1.06805 1.07035 1.07988 1.09681 1.10153 1.10570 1.12086 1.14925 1.21651 1.21936 1.25286 1.26595 1.27814 1.29092 1.31164 1.32111 1.34330 1.35844 1.37841 1.39996 1.40364 1.42396 1.45704 1.46749 1.47778 1.49149 1.49845 1.52716 1.53669 1.54966 1.60289 1.61199 1.62252 1.65060 1.65791 1.69103 1.72123 1.73032 1.74298 1.76632 1.78509 1.81287 1.84431 2.02844 2.03190 2.04589 2.04991 2.09079 2.19170 2.26583 2.31028 2.31578 2.33191 2.35016 2.40169 2.42905 2.47435 2.54224 2.55613 2.61377 2.62557 2.65974 2.68646 2.70185 2.71038 2.73255 2.75549 2.76330 2.79871 2.81414 2.83810 3.05565 3.08472 3.09040 3.09709 3.10391 3.11764 3.12975 3.13899 3.14299 3.15323 3.17005 3.18048 3.19424 3.21572 3.30442 3.32643 3.33337 3.34602 3.35386 3.36908 3.37599 3.66892 3.69416 3.71011 3.72294 3.73455 3.75319 3.78330 3.89590 3.90797 3.91318 3.92469 3.93085 3.94884 3.96763 4.99530 5.01062 5.02144 5.02641 5.04058 5.05602 5.07577 5.35088 5.38173 5.40472 5.42463 5.43961 5.49093 5.50674 5.64489 5.66335 5.67956 5.68638 5.68854 5.71042 5.76477 49.88874 49.90206 49.91005 49.91533 49.93195 49.93746 49.97727 1-A. -5.4775 -2.8800 -1.2349 6.3105 -61.7827 -59.5125 -38.1621 10.6563 -1.3099 -13.6612 -8.6302 -6.3601 14.9903 10.6563 -1.3099 -13.6612 -43.0851 -29.0366 22.3879 -25.8678 -29.9273 -2.6541 -6.2578 5.1169 -3.7983 1.4193 -921.4690 -618.2756 -328.2617 85.0012 -1.4742 53.8545 -44.7554 -16.1091 -92.4814 -271.5362 -178.1198 -172.6637 3.2026 0.6304 6.8655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; 0.000000 0.981091 0.000000 0.965445 1.540867 0.000000 4.634349 4.136296 4.817836 0.000000 2.781927 1.810726 3.158046 3.437115 0.000000 3.047155 2.173774 3.137908 3.114967 0.987596 0.000000 2.808044 3.023751 3.243132 3.310673 3.851706 4.012645 0.000000 3.102641 3.006280 3.627730 2.615419 3.363467 3.580819 0.977392 0.000000 3.436522 2.464553 3.798298 4.207956 0.964944 1.565346 4.774319 4.266045 0.000000 1.834685 2.169777 2.320219 3.665043 3.335113 3.539019 0.980629 1.538096 4.223654 0.000000 5.006712 4.570554 5.006131 0.977757 3.958524 3.413296 3.791206 3.283442 4.717828 4.112982 0.000000 4.720070 4.471997 4.649188 1.542524 4.258731 3.732822 3.284596 3.005312 5.116232 3.664676 0.980691 0.000000 3.928421 3.350290 3.623696 3.014528 2.729834 1.757365 4.489343 4.206834 3.252262 4.162250 2.766752 3.008949 0.000000 3.515714 3.155411 3.019500 3.444537 3.087658 2.210659 4.243932 4.176238 3.698937 3.832360 3.141780 3.078063 0.965873 0.000000 4.203671 3.663224 4.009826 2.141073 3.001577 2.150297 4.107950 3.739716 3.657789 3.996983 1.785245 2.112612 0.986192 1.545075 0.000000 4.027732 3.460663 4.565293 1.853619 2.759805 3.018907 2.826547 1.866488 3.472567 3.098347 2.813419 3.129157 3.866863 4.262745 3.332668 0.000000 4.762419 4.170390 5.389501 2.557717 3.332209 3.728335 3.528486 2.557394 3.869591 3.852169 3.532841 3.938295 4.697873 5.168863 4.169209 0.964781 0.000000 3.507588 2.776865 4.051996 2.283189 1.812256 2.211100 3.088209 2.250246 2.493923 3.044786 3.130629 3.492156 3.396220 3.829673 3.095386 0.981437 1.559697 0.000000 4.354314 4.503391 4.154125 3.118511 5.001944 4.576012 2.753254 3.055621 5.942139 3.135933 2.807502 1.839299 3.918812 3.512310 3.329307 4.117091 4.976260 4.446706 0.000000 3.631731 3.824967 3.603222 2.976704 4.469775 4.220467 1.770942 2.179739 5.432165 2.210722 2.979321 2.136748 3.955838 3.577530 3.430669 3.525679 4.375024 3.845641 0.986750 0.000000 4.103816 4.299677 3.701751 3.565031 4.916221 4.388725 3.168164 3.548670 5.817906 3.267177 3.155437 2.270463 3.549625 2.954247 3.162233 4.576846 5.499180 4.716720 0.965373 1.547281 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.879,1.6822,-.8962;-2.0706,.7903,-.5351;-1.5856,1.5215,-1.8018;1.2019,-1.1792,1.0526;-2.1126,-.8644,.199;-1.5214,-1.3114,-.4537;.3933,2.0139,.72;.2585,1.2465,1.3101;-2.9218,-1.3883,.2414;-.3901,1.9906,.1305;1.7939,-1.4883,.3385;2.1332,-.66,-.0621;-.225,-1.8255,-1.523;-.1025,-1.0876,-2.1341;.5343,-1.7597,-.8972;-.1395,-.4092,2.0742;-.3372,-.5746,3.0039;-.9529,-.6316,1.572;2.4186,.9844,-.8352;1.6967,1.4159,-.3191;2.0599,.8834,-1.7257; 1.2085126 1.0605858 0.9024092 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.15502577e+00 -1.13308650e+00 -4.85865085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002751554 0.000749767 0.001876142 0.001594612 -0.002753477 0.001375003 0.001240743 0.002197492 -0.003774753 -0.002537691 -0.002359820 0.002229162 -0.001456189 0.001115095 0.001028251 0.000902757 -0.000128334 -0.000537206 -0.001026735 0.002403286 0.000916395 0.001610068 -0.002034987 0.001752423 -0.000004129 -0.002786232 -0.000511383 -0.001427809 -0.001210693 -0.001712123 0.003062271 -0.000125875 0.000003596 -0.000509072 0.001810794 -0.000072870 0.000750724 -0.000943132 -0.001560957 -0.001257775 0.001788125 -0.001711788 0.000949067 0.000462636 0.001314464 0.001482688 0.003415468 -0.000056952 -0.000504445 -0.001234679 0.002587662 -0.000526860 -0.001974017 -0.002115709 0.001416061 0.001466332 0.001869503 -0.002046855 -0.000675801 0.000906150 0.001040120 0.000818052 -0.003805011 0.003805011 0.001720360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360633164830 -535.360633339567 -0.000000174737 -535.360633338972 0.000000000595 -535.360633341940 -0.000000002969 -535.360633341988 -0.000000000048 -535.360633342 5 5.335072875018e+02 -2.049258538684e+03 5.882950534406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6750.800S Mon Apr 24 14:37:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.688661 0.384147 0.304672 0.366771 -0.766891 0.417311 -0.780448 0.371682 0.347581 0.402054 -0.751936 0.392097 -0.694090 0.306591 0.395694 -0.754321 0.353525 0.396858 -0.745737 0.436649 0.306452 0.00000 -19.13154 -19.13088 -19.12504 -19.12452 -19.12103 -19.11408 -19.11394 -1.02989 -1.01747 -1.01510 -1.01416 -1.00524 -0.99831 -0.99143 -0.55078 -0.53565 -0.53058 -0.52958 -0.52739 -0.52181 -0.52048 -0.43500 -0.41702 -0.40960 -0.40571 -0.39570 -0.39302 -0.37671 -0.33279 -0.32698 -0.32598 -0.32260 -0.32113 -0.31536 -0.31292 0.00205 0.04382 0.05064 0.06109 0.08292 0.09649 0.10477 0.11177 0.11233 0.13783 0.13991 0.15677 0.16045 0.16156 0.16468 0.17157 0.17963 0.18754 0.19221 0.20712 0.21046 0.22694 0.22823 0.23083 0.23830 0.24089 0.25090 0.26637 0.27172 0.27345 0.27618 0.28583 0.28771 0.28928 0.29639 0.31659 0.40661 0.41585 0.42439 0.46015 0.46679 0.48526 0.50970 0.51846 0.52357 0.53797 0.55026 0.57071 0.57201 0.60027 0.60782 0.62571 0.63525 0.64549 0.65102 0.66475 0.92952 0.93628 0.96045 0.96185 0.96714 0.98026 0.99034 1.00430 1.00948 1.02504 1.02834 1.03776 1.04922 1.06137 1.06348 1.08045 1.08532 1.10009 1.10414 1.11765 1.14575 1.22053 1.22580 1.24928 1.27031 1.27594 1.28978 1.29372 1.31603 1.34127 1.35769 1.36504 1.39247 1.40557 1.42612 1.44497 1.45197 1.46832 1.47974 1.50030 1.54168 1.54623 1.56204 1.58721 1.61560 1.62376 1.64173 1.66231 1.69356 1.71194 1.72567 1.72764 1.76545 1.78334 1.80977 1.84661 2.02331 2.03352 2.04400 2.04709 2.06503 2.19212 2.26836 2.30145 2.32067 2.32247 2.34701 2.37806 2.41409 2.45332 2.52808 2.55879 2.59514 2.61251 2.62665 2.68718 2.69486 2.70304 2.74098 2.74856 2.76474 2.78804 2.81014 2.82218 3.06648 3.08101 3.08450 3.08742 3.09232 3.11611 3.12849 3.13741 3.14293 3.14662 3.16190 3.17609 3.18218 3.21058 3.29439 3.31891 3.32010 3.33446 3.34322 3.36293 3.37324 3.68002 3.69807 3.70586 3.71491 3.72137 3.74812 3.76741 3.89248 3.90010 3.90748 3.91515 3.92200 3.93780 3.95821 4.99641 5.01504 5.01697 5.02255 5.03269 5.04148 5.07484 5.33774 5.37801 5.39228 5.41178 5.43897 5.47744 5.49858 5.63782 5.65476 5.67256 5.67727 5.69072 5.70453 5.75237 49.88121 49.90118 49.91804 49.92143 49.92485 49.93256 49.96814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.699782 0.393187 0.304814 0.385913 -0.758693 0.415666 -0.775427 0.367945 0.352328 0.401336 -0.776718 0.388351 -0.704529 0.304199 0.402800 -0.748567 0.364312 0.388234 -0.729764 0.417100 0.307294 -0.00000 -2.42009916e+00 -9.26270359e-01 -5.55418541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1513 -2.3543 -1.4117 6.7360 -57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641 -5.2012 -16.3504 21.5515 8.8976 -4.4861 -8.9641 -63.5618 -12.2729 9.1626 -17.5618 -29.3934 3.5894 -5.7307 3.6353 3.3451 5.0789 -820.8098 -759.7423 -251.2186 75.1575 -10.4186 42.4329 -53.1420 -23.5941 -59.8608 -277.9330 -180.8749 -195.8944 15.7613 -18.9450 1.0128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3606333 8.46E-9 8.917E-6 -16.2802352,5.4532755,10.8269597,1.6592254,-0.5435374,-9.9990185 C01 [X(H14O7)] -0.3369953 -2.2062807 -1.4290228 0.000000864 -0.000014743 -0.000004920 0.000005759 -0.000007306 -0.000001077 0.000001100 -0.000003604 -0.000008071 -0.000015205 -0.000018642 -0.000001246 0.000009064 -0.000002459 0.000015306 0.000008789 0.000011027 -0.000014893 -0.000007029 -0.000002256 0.000005181 -0.000007671 -0.000014207 0.000003808 0.000003599 -0.000006321 0.000004198 0.000002087 -0.000000855 -0.000004870 0.000023213 0.000010767 0.000002049 -0.000021439 0.000018739 -0.000001376 0.000002417 -0.000003276 0.000001471 -0.000005511 0.000000567 -0.000002998 0.000004717 0.000010586 0.000016012 -0.000006521 0.000003962 0.000003100 0.000006685 0.000006051 0.000008385 0.000013514 0.000006412 -0.000006574 -0.000007364 0.000003999 -0.000009577 -0.000007310 -0.000007814 0.000001777 -0.000003757 0.000009374 -0.000005686 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF61 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; Optimization 7H2O-solo/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF61/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 10 5 11 16 6 9 18 13 8 10 20 16 12 15 19 14 15 17 18 20 21 0.9811 0.9654 1.8347 1.8107 0.9778 1.8536 0.9876 0.9649 1.8123 1.7574 0.9774 0.9806 1.7709 1.8665 0.9807 1.7852 1.8393 0.9659 0.9862 0.9648 0.9814 0.9867 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 2 2 2 6 6 9 8 8 10 4 4 12 6 6 14 4 4 4 8 8 17 5 12 12 20 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 3 10 10 16 6 9 18 9 18 18 10 20 20 12 15 15 14 15 15 8 17 18 17 18 18 16 20 21 21 104.6668 96.0484 107.8393 166.4181 97.5709 122.2396 100.0738 106.5792 100.1262 124.9642 103.5405 100.9863 103.1373 103.9282 97.2585 95.1494 104.7753 99.3455 104.6484 89.3436 127.4569 102.925 126.1727 99.6892 106.5247 161.2795 93.3008 103.6829 104.8558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 7 1 11 11 7 1 5 7 1 11 11 7 2 6 8 10 12 15 20 2 6 8 10 12 15 20 5 13 16 7 19 13 19 5 13 16 7 19 13 19 7 1 2 13 2 7 4 7 1 2 13 2 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.7564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8295 168.8989 173.0931 168.6728 173.7157 173.2921 184.2861 169.8161 172.6018 185.4316 179.8972 183.1784 181.0063 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 3 10 10 10 2 2 3 3 16 16 11 11 11 2 2 9 9 18 18 2 6 9 10 10 10 20 20 20 8 8 10 10 4 4 12 12 4 4 15 15 4 8 17 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 5 5 5 5 5 5 7 7 7 7 11 11 16 16 16 13 13 13 13 13 13 18 18 18 16 16 16 16 16 16 19 19 19 19 13 13 13 13 19 19 19 19 18 18 18 6 9 18 6 9 18 8 20 8 20 12 15 8 17 18 14 15 14 15 14 15 16 16 16 4 17 18 4 17 18 12 21 12 21 6 14 6 14 20 21 20 21 5 5 5 20.7393 -94.6606 121.784 -87.6941 156.9061 13.3507 -10.8659 92.4087 -117.4113 -14.1366 61.3176 -35.8519 -54.4595 168.2502 45.3319 -6.5255 100.0359 121.0936 -132.345 -106.881 -0.3196 -54.2719 45.38 163.9729 104.1291 -116.3264 1.3939 -0.1305 139.4139 -102.8658 9.7169 113.7093 -96.5999 7.3925 -0.0845 106.596 -104.537 2.1435 -12.4033 -117.6565 84.9667 -20.2865 -45.3978 46.1643 178.635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00037 0.00053 0.00088 0.00100 0.00140 0.00203 0.00256 0.00276 0.00395 0.00441 0.00528 0.00569 0.00625 0.00730 0.00779 0.00842 0.00892 0.00980 0.01033 0.01047 0.01121 0.01181 0.01215 0.01310 0.01392 0.01422 0.01483 0.01593 0.01641 0.01688 0.01765 0.01851 0.02054 0.02220 0.02272 0.04543 0.04707 0.05041 0.05307 0.05620 0.06308 0.06481 0.41281 0.41894 0.42013 0.42811 0.43552 0.45060 0.46182 0.46850 0.47403 0.52383 0.52536 0.52583 0.52782 0.52824 Angle between quadratic step and forces= 76.04 degrees. 1 2 3 0.00088585 0.00000157 0.00000000 0.00000184 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.85399 1.82443 3.46705 3.42178 1.84769 3.50283 1.86629 1.82348 3.42467 3.32094 1.84700 1.85312 3.34660 3.52715 1.85324 3.37362 3.47577 1.82524 1.86363 1.82317 1.85465 1.86469 1.82429 1.82678 1.67636 1.88215 2.90454 1.70293 2.13348 1.74662 1.86016 1.74753 2.18104 1.80712 1.76254 1.80009 1.81389 1.69748 1.66067 1.82867 1.73391 1.82646 1.55934 2.22454 1.79638 2.20213 1.73990 1.85921 2.81486 1.62841 1.80961 1.83008 2.98026 2.99899 2.94784 3.02104 2.94390 3.03191 3.02452 3.21640 2.96385 3.01247 3.23639 3.13980 3.19707 3.15916 0.36197 -1.65214 2.12553 -1.53055 2.73853 0.23301 -0.18965 1.61284 -2.04921 -0.24673 1.07019 -0.62573 -0.95050 2.93652 0.79119 -0.11389 1.74596 2.11348 -2.30986 -1.86542 -0.00558 -0.94722 0.79203 2.86187 1.81740 -2.03028 0.02433 -0.00228 2.43323 -1.79535 0.16959 1.98460 -1.68599 0.12902 -0.00147 1.86045 -1.82451 0.03741 -0.21648 -2.05349 1.48295 -0.35407 -0.79234 0.80572 3.11777 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00062 0.00021 0.00009 -0.00071 0.00004 0.00001 -0.00038 -0.00026 0.00001 -0.00003 0.00029 -0.00033 0.00006 -0.00033 -0.00043 0.00001 0.00005 0.00001 0.00002 -0.00000 -0.00000 0.00006 -0.00040 0.00028 0.00055 -0.00067 -0.00061 0.00069 0.00009 0.00040 0.00005 0.00008 0.00025 -0.00046 -0.00006 -0.00041 0.00015 -0.00052 0.00005 0.00004 0.00097 -0.00188 -0.00097 0.00174 -0.00003 0.00010 0.00003 -0.00000 0.00105 0.00017 -0.00001 -0.00000 0.00036 0.00018 0.00051 0.00003 0.00017 -0.00005 -0.00060 -0.00097 0.00017 -0.00020 0.00027 0.00037 -0.00111 -0.00046 -0.00071 -0.00130 -0.00065 -0.00090 0.00012 0.00034 0.00015 0.00037 -0.00444 -0.00448 0.00484 0.00268 0.00500 0.00056 0.00047 -0.00039 -0.00048 -0.00008 -0.00017 0.00265 0.00218 0.00269 -0.00156 -0.00206 -0.00064 -0.00109 -0.00158 -0.00016 0.00084 0.00201 0.00075 0.00192 0.00018 -0.00036 0.00027 -0.00027 -0.00037 -0.00064 -0.00071 -0.00098 -0.00235 -0.00152 0.00052 -0.00000 0.00001 0.00063 0.00021 0.00009 -0.00071 0.00004 0.00001 -0.00038 -0.00026 0.00001 -0.00002 0.00029 -0.00033 0.00006 -0.00033 -0.00043 0.00001 0.00005 0.00001 0.00002 -0.00000 -0.00000 0.00006 -0.00040 0.00028 0.00055 -0.00067 -0.00061 0.00069 0.00009 0.00040 0.00005 0.00008 0.00025 -0.00046 -0.00006 -0.00041 0.00015 -0.00052 0.00005 0.00004 0.00097 -0.00188 -0.00097 0.00174 -0.00003 0.00010 0.00003 -0.00000 0.00105 0.00017 -0.00001 -0.00000 0.00036 0.00018 0.00051 0.00003 0.00017 -0.00004 -0.00060 -0.00097 0.00017 -0.00020 0.00027 0.00037 -0.00111 -0.00046 -0.00071 -0.00130 -0.00065 -0.00090 0.00012 0.00034 0.00015 0.00037 -0.00444 -0.00448 0.00484 0.00268 0.00500 0.00056 0.00047 -0.00039 -0.00048 -0.00008 -0.00017 0.00265 0.00218 0.00269 -0.00156 -0.00206 -0.00064 -0.00109 -0.00158 -0.00016 0.00084 0.00201 0.00075 0.00192 0.00018 -0.00036 0.00027 -0.00027 -0.00037 -0.00064 -0.00071 -0.00098 -0.00235 -0.00152 0.00052 1.85399 1.82444 3.46768 3.42199 1.84779 3.50213 1.86633 1.82349 3.42428 3.32068 1.84701 1.85309 3.34689 3.52682 1.85329 3.37329 3.47534 1.82525 1.86369 1.82318 1.85467 1.86469 1.82429 1.82684 1.67596 1.88243 2.90509 1.70226 2.13287 1.74731 1.86025 1.74793 2.18109 1.80720 1.76279 1.79963 1.81383 1.69707 1.66082 1.82816 1.73395 1.82650 1.56031 2.22266 1.79541 2.20387 1.73987 1.85930 2.81489 1.62840 1.81066 1.83025 2.98025 2.99899 2.94820 3.02122 2.94441 3.03194 3.02469 3.21635 2.96325 3.01150 3.23656 3.13959 3.19733 3.15953 0.36086 -1.65260 2.12482 -1.53185 2.73788 0.23211 -0.18952 1.61318 -2.04906 -0.24636 1.06575 -0.63022 -0.94566 2.93920 0.79619 -0.11333 1.74643 2.11309 -2.31033 -1.86551 -0.00575 -0.94458 0.79421 2.86456 1.81583 -2.03233 0.02369 -0.00336 2.43165 -1.79551 0.17044 1.98661 -1.68523 0.13094 -0.00130 1.86009 -1.82425 0.03714 -0.21685 -2.05413 1.48224 -0.35504 -0.79469 0.80420 3.11829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004133 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.171052e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.1061420432 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0187976651 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981091 0.000000 0.965445 1.540867 0.000000 4.634349 4.136296 4.817836 0.000000 2.781927 1.810726 3.158046 3.437115 0.000000 3.047155 2.173774 3.137908 3.114967 0.987596 0.000000 2.808044 3.023751 3.243132 3.310673 3.851706 4.012645 0.000000 3.102641 3.006280 3.627730 2.615419 3.363467 3.580819 0.977392 0.000000 3.436522 2.464553 3.798298 4.207956 0.964944 1.565346 4.774319 4.266045 0.000000 1.834685 2.169777 2.320219 3.665043 3.335113 3.539019 0.980629 1.538096 4.223654 0.000000 5.006712 4.570554 5.006131 0.977757 3.958524 3.413296 3.791206 3.283442 4.717828 4.112982 0.000000 4.720070 4.471997 4.649188 1.542524 4.258731 3.732822 3.284596 3.005312 5.116232 3.664676 0.980691 0.000000 3.928421 3.350290 3.623696 3.014528 2.729834 1.757365 4.489343 4.206834 3.252262 4.162250 2.766752 3.008949 0.000000 3.515714 3.155411 3.019500 3.444537 3.087658 2.210659 4.243932 4.176238 3.698937 3.832360 3.141780 3.078063 0.965873 0.000000 4.203671 3.663224 4.009826 2.141073 3.001577 2.150297 4.107950 3.739716 3.657789 3.996983 1.785245 2.112612 0.986192 1.545075 0.000000 4.027732 3.460663 4.565293 1.853619 2.759805 3.018907 2.826547 1.866488 3.472567 3.098347 2.813419 3.129157 3.866863 4.262745 3.332668 0.000000 4.762419 4.170390 5.389501 2.557717 3.332209 3.728335 3.528486 2.557394 3.869591 3.852169 3.532841 3.938295 4.697873 5.168863 4.169209 0.964781 0.000000 3.507588 2.776865 4.051996 2.283189 1.812256 2.211100 3.088209 2.250246 2.493923 3.044786 3.130629 3.492156 3.396220 3.829673 3.095386 0.981437 1.559697 0.000000 4.354314 4.503391 4.154125 3.118511 5.001944 4.576012 2.753254 3.055621 5.942139 3.135933 2.807502 1.839299 3.918812 3.512310 3.329307 4.117091 4.976260 4.446706 0.000000 3.631731 3.824967 3.603222 2.976704 4.469775 4.220467 1.770942 2.179739 5.432165 2.210722 2.979321 2.136748 3.955838 3.577530 3.430669 3.525679 4.375024 3.845641 0.986750 0.000000 4.103816 4.299677 3.701751 3.565031 4.916221 4.388725 3.168164 3.548670 5.817906 3.267177 3.155437 2.270463 3.549625 2.954247 3.162233 4.576846 5.499180 4.716720 0.965373 1.547281 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.879,1.6822,-.8962;-2.0706,.7903,-.5351;-1.5856,1.5215,-1.8018;1.2019,-1.1792,1.0526;-2.1126,-.8644,.199;-1.5214,-1.3114,-.4537;.3933,2.0139,.72;.2585,1.2465,1.3101;-2.9218,-1.3883,.2414;-.3901,1.9906,.1305;1.7939,-1.4883,.3385;2.1332,-.66,-.0621;-.225,-1.8255,-1.523;-.1025,-1.0876,-2.1341;.5343,-1.7597,-.8972;-.1395,-.4092,2.0742;-.3372,-.5746,3.0039;-.9529,-.6316,1.572;2.4186,.9844,-.8352;1.6967,1.4159,-.3191;2.0599,.8834,-1.7257; 1.2085126 1.0605858 0.9024092 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360633342001 -535.360633342 1 5.335072715291e+02 -2.049258550765e+03 5.882950814944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.44D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.36D+00 1.91D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.31D-02 1.88D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.36D-05 5.71D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.56D-08 2.56D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.70D-11 7.25D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.038 0.257 73.104 -0.662 -1.566 77.790 70.239 0.782 67.486 -0.877 -1.930 73.508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1856.300S Mon Apr 24 14:41:16 2023 -19.13155 -19.13088 -19.12504 -19.12452 -19.12103 -19.11408 -19.11394 -1.02989 -1.01747 -1.01510 -1.01416 -1.00524 -0.99831 -0.99143 -0.55078 -0.53565 -0.53058 -0.52958 -0.52739 -0.52181 -0.52048 -0.43500 -0.41702 -0.40960 -0.40571 -0.39570 -0.39302 -0.37671 -0.33279 -0.32698 -0.32598 -0.32260 -0.32113 -0.31536 -0.31292 0.00205 0.04382 0.05064 0.06109 0.08292 0.09649 0.10477 0.11177 0.11233 0.13783 0.13991 0.15677 0.16045 0.16156 0.16468 0.17157 0.17963 0.18754 0.19221 0.20712 0.21046 0.22694 0.22823 0.23083 0.23830 0.24089 0.25090 0.26637 0.27172 0.27345 0.27618 0.28583 0.28771 0.28928 0.29639 0.31659 0.40661 0.41585 0.42439 0.46015 0.46679 0.48526 0.50970 0.51846 0.52357 0.53797 0.55026 0.57071 0.57201 0.60027 0.60782 0.62571 0.63525 0.64549 0.65102 0.66475 0.92952 0.93628 0.96045 0.96185 0.96714 0.98026 0.99034 1.00430 1.00948 1.02504 1.02834 1.03776 1.04922 1.06137 1.06348 1.08045 1.08532 1.10009 1.10414 1.11765 1.14575 1.22053 1.22580 1.24928 1.27031 1.27594 1.28978 1.29372 1.31603 1.34127 1.35769 1.36504 1.39247 1.40557 1.42612 1.44497 1.45197 1.46832 1.47974 1.50030 1.54168 1.54623 1.56204 1.58721 1.61560 1.62376 1.64173 1.66231 1.69356 1.71194 1.72567 1.72764 1.76545 1.78334 1.80977 1.84661 2.02331 2.03352 2.04400 2.04709 2.06503 2.19212 2.26836 2.30145 2.32067 2.32247 2.34701 2.37806 2.41409 2.45332 2.52808 2.55879 2.59514 2.61251 2.62665 2.68718 2.69486 2.70304 2.74098 2.74856 2.76474 2.78804 2.81014 2.82218 3.06648 3.08101 3.08450 3.08742 3.09232 3.11611 3.12849 3.13741 3.14293 3.14662 3.16190 3.17609 3.18218 3.21058 3.29439 3.31891 3.32010 3.33446 3.34322 3.36293 3.37324 3.68002 3.69807 3.70586 3.71491 3.72137 3.74812 3.76741 3.89248 3.90010 3.90748 3.91515 3.92200 3.93780 3.95821 4.99641 5.01504 5.01697 5.02255 5.03269 5.04148 5.07484 5.33774 5.37801 5.39228 5.41178 5.43897 5.47744 5.49858 5.63782 5.65476 5.67256 5.67727 5.69072 5.70453 5.75237 49.88121 49.90118 49.91804 49.92143 49.92485 49.93256 49.96814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.699782 0.393187 0.304814 0.385913 -0.758694 0.415666 -0.775427 0.367945 0.352328 0.401336 -0.776718 0.388351 -0.704528 0.304199 0.402800 -0.748566 0.364312 0.388233 -0.729763 0.417099 0.307294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.001780 0.009301 -0.006145 -0.002454 0.002470 0.003979 -0.005370 0.00000 -2.42009835e+00 -9.26271294e-01 -5.55419305e-01 7.60375015e+01 2.56995919e-01 7.31040140e+01 -6.62146338e-01 -1.56587169e+00 7.77904255e+01 -0.0006 0.0008 0.0012 2.1311 6.0508 15.2864 31.1678 44.5066 56.9777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0300 42.9792 56.8006 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.1061420432 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0187976651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981091 0.000000 0.965445 1.540867 0.000000 4.634349 4.136296 4.817836 0.000000 2.781927 1.810726 3.158046 3.437115 0.000000 3.047155 2.173774 3.137908 3.114967 0.987596 0.000000 2.808044 3.023751 3.243132 3.310673 3.851706 4.012645 0.000000 3.102641 3.006280 3.627730 2.615419 3.363467 3.580819 0.977392 0.000000 3.436522 2.464553 3.798298 4.207956 0.964944 1.565346 4.774319 4.266045 0.000000 1.834685 2.169777 2.320219 3.665043 3.335113 3.539019 0.980629 1.538096 4.223654 0.000000 5.006712 4.570554 5.006131 0.977757 3.958524 3.413296 3.791206 3.283442 4.717828 4.112982 0.000000 4.720070 4.471997 4.649188 1.542524 4.258731 3.732822 3.284596 3.005312 5.116232 3.664676 0.980691 0.000000 3.928421 3.350290 3.623696 3.014528 2.729834 1.757365 4.489343 4.206834 3.252262 4.162250 2.766752 3.008949 0.000000 3.515714 3.155411 3.019500 3.444537 3.087658 2.210659 4.243932 4.176238 3.698937 3.832360 3.141780 3.078063 0.965873 0.000000 4.203671 3.663224 4.009826 2.141073 3.001577 2.150297 4.107950 3.739716 3.657789 3.996983 1.785245 2.112612 0.986192 1.545075 0.000000 4.027732 3.460663 4.565293 1.853619 2.759805 3.018907 2.826547 1.866488 3.472567 3.098347 2.813419 3.129157 3.866863 4.262745 3.332668 0.000000 4.762419 4.170390 5.389501 2.557717 3.332209 3.728335 3.528486 2.557394 3.869591 3.852169 3.532841 3.938295 4.697873 5.168863 4.169209 0.964781 0.000000 3.507588 2.776865 4.051996 2.283189 1.812256 2.211100 3.088209 2.250246 2.493923 3.044786 3.130629 3.492156 3.396220 3.829673 3.095386 0.981437 1.559697 0.000000 4.354314 4.503391 4.154125 3.118511 5.001944 4.576012 2.753254 3.055621 5.942139 3.135933 2.807502 1.839299 3.918812 3.512310 3.329307 4.117091 4.976260 4.446706 0.000000 3.631731 3.824967 3.603222 2.976704 4.469775 4.220467 1.770942 2.179739 5.432165 2.210722 2.979321 2.136748 3.955838 3.577530 3.430669 3.525679 4.375024 3.845641 0.986750 0.000000 4.103816 4.299677 3.701751 3.565031 4.916221 4.388725 3.168164 3.548670 5.817906 3.267177 3.155437 2.270463 3.549625 2.954247 3.162233 4.576846 5.499180 4.716720 0.965373 1.547281 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.879,1.6822,-.8962;-2.0706,.7903,-.5351;-1.5856,1.5215,-1.8018;1.2019,-1.1792,1.0526;-2.1126,-.8644,.199;-1.5214,-1.3114,-.4537;.3933,2.0139,.72;.2585,1.2465,1.3101;-2.9218,-1.3883,.2414;-.3901,1.9906,.1305;1.7939,-1.4883,.3385;2.1332,-.66,-.0621;-.225,-1.8255,-1.523;-.1025,-1.0876,-2.1341;.5343,-1.7597,-.8972;-.1395,-.4092,2.0742;-.3372,-.5746,3.0039;-.9529,-.6316,1.572;2.4186,.9844,-.8352;1.6967,1.4159,-.3191;2.0599,.8834,-1.7257; 1.2085126 1.0605858 0.9024092 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360633342003 -535.360633342 1 5.335072955115e+02 -2.049258558907e+03 5.882950656541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.500S Mon Apr 24 14:41:21 2023 -19.13154 -19.13088 -19.12504 -19.12452 -19.12103 -19.11408 -19.11394 -1.02989 -1.01747 -1.01510 -1.01416 -1.00524 -0.99831 -0.99143 -0.55078 -0.53565 -0.53058 -0.52958 -0.52739 -0.52181 -0.52048 -0.43500 -0.41702 -0.40960 -0.40571 -0.39570 -0.39302 -0.37671 -0.33279 -0.32698 -0.32598 -0.32260 -0.32113 -0.31536 -0.31292 0.00205 0.04382 0.05064 0.06109 0.08292 0.09649 0.10477 0.11177 0.11233 0.13783 0.13991 0.15677 0.16045 0.16156 0.16468 0.17157 0.17963 0.18754 0.19221 0.20712 0.21046 0.22694 0.22823 0.23083 0.23830 0.24089 0.25090 0.26637 0.27172 0.27345 0.27618 0.28583 0.28771 0.28928 0.29639 0.31659 0.40661 0.41585 0.42439 0.46015 0.46679 0.48526 0.50970 0.51846 0.52357 0.53797 0.55026 0.57071 0.57201 0.60027 0.60782 0.62571 0.63525 0.64549 0.65102 0.66475 0.92952 0.93628 0.96045 0.96185 0.96714 0.98026 0.99034 1.00430 1.00948 1.02504 1.02834 1.03776 1.04922 1.06137 1.06348 1.08045 1.08532 1.10009 1.10414 1.11765 1.14575 1.22053 1.22580 1.24928 1.27031 1.27594 1.28978 1.29372 1.31603 1.34127 1.35769 1.36504 1.39247 1.40557 1.42612 1.44497 1.45197 1.46832 1.47974 1.50030 1.54168 1.54623 1.56204 1.58721 1.61560 1.62376 1.64173 1.66231 1.69356 1.71194 1.72567 1.72764 1.76545 1.78334 1.80977 1.84661 2.02331 2.03352 2.04400 2.04709 2.06503 2.19212 2.26836 2.30145 2.32067 2.32247 2.34701 2.37806 2.41409 2.45332 2.52808 2.55879 2.59514 2.61251 2.62665 2.68718 2.69486 2.70304 2.74098 2.74856 2.76474 2.78804 2.81014 2.82218 3.06648 3.08101 3.08450 3.08742 3.09232 3.11611 3.12849 3.13741 3.14293 3.14662 3.16190 3.17609 3.18218 3.21058 3.29439 3.31891 3.32010 3.33446 3.34322 3.36293 3.37324 3.68002 3.69807 3.70586 3.71491 3.72137 3.74812 3.76741 3.89248 3.90010 3.90748 3.91515 3.92200 3.93780 3.95821 4.99641 5.01504 5.01697 5.02255 5.03269 5.04149 5.07484 5.33774 5.37801 5.39228 5.41178 5.43897 5.47744 5.49858 5.63782 5.65476 5.67256 5.67727 5.69071 5.70453 5.75237 49.88121 49.90118 49.91804 49.92143 49.92485 49.93256 49.96814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.699782 0.393187 0.304814 0.385913 -0.758693 0.415666 -0.775426 0.367945 0.352328 0.401336 -0.776718 0.388351 -0.704529 0.304199 0.402800 -0.748567 0.364312 0.388234 -0.729764 0.417100 0.307294 -0.00000 -6.1513 -2.3543 -1.4117 6.7360 -57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641 -5.2012 -16.3504 21.5515 8.8976 -4.4861 -8.9641 -63.5618 -12.2729 9.1626 -17.5618 -29.3934 3.5894 -5.7307 3.6353 3.3451 5.0789 -820.8098 -759.7423 -251.2185 75.1575 -10.4186 42.4329 -53.1420 -23.5942 -59.8608 -277.9330 -180.8749 -195.8944 15.7613 -18.9450 1.0128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3606333 RMSD=8.887e-09 Dipole=-0.3369963,-2.2062806,-1.4290229 Quadrupole=-16.2802349,5.4532748,10.8269601,1.6592262,-0.5435383,-9.9990216 PG=C01 [X(H14O7)] 0 -2.2642978777 -0.2853980503 -1.4111227978 0 -1.6575383868 -1.0210924251 -1.180610285 0 -1.8388639615 0.1581788926 -2.1556553153 0 1.4099505549 0.0022999307 1.3985602311 0 -0.3848869265 -2.1605220462 -0.5799544892 0 0.3938458282 -1.7153358495 -0.9931506065 0 -1.6611754217 1.145809881 0.9283216487 0 -1.167751048 0.4448723081 1.3979113586 0 -0.3509291594 -3.0851026616 -0.8540249176 0 -1.9415952816 0.7106116107 0.0954951433 0 2.0813733669 0.5403877643 0.9341664054 0 1.6088369401 1.3719648965 0.7175011209 0 1.6481500297 -0.6139398221 -1.5426788017 0 1.1769970969 0.0687978741 -2.037447115 0 1.8746465309 -0.1873564209 -0.6828527934 0 -0.077245291 -0.9849993367 1.8979536796 0 -0.1809289383 -1.5317856827 2.6860378461 0 -0.2168756643 -1.5765792072 1.127398275 0 0.4730281345 2.7102176845 0.1679214925 0 -0.3366301737 2.1988910513 0.4059841313 0 0.5186200775 2.6671563202 -0.7954121146 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.1061420432 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0187976651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981091 0.000000 0.965445 1.540867 0.000000 4.634349 4.136296 4.817836 0.000000 2.781927 1.810726 3.158046 3.437115 0.000000 3.047155 2.173774 3.137908 3.114967 0.987596 0.000000 2.808044 3.023751 3.243132 3.310673 3.851706 4.012645 0.000000 3.102641 3.006280 3.627730 2.615419 3.363467 3.580819 0.977392 0.000000 3.436522 2.464553 3.798298 4.207956 0.964944 1.565346 4.774319 4.266045 0.000000 1.834685 2.169777 2.320219 3.665043 3.335113 3.539019 0.980629 1.538096 4.223654 0.000000 5.006712 4.570554 5.006131 0.977757 3.958524 3.413296 3.791206 3.283442 4.717828 4.112982 0.000000 4.720070 4.471997 4.649188 1.542524 4.258731 3.732822 3.284596 3.005312 5.116232 3.664676 0.980691 0.000000 3.928421 3.350290 3.623696 3.014528 2.729834 1.757365 4.489343 4.206834 3.252262 4.162250 2.766752 3.008949 0.000000 3.515714 3.155411 3.019500 3.444537 3.087658 2.210659 4.243932 4.176238 3.698937 3.832360 3.141780 3.078063 0.965873 0.000000 4.203671 3.663224 4.009826 2.141073 3.001577 2.150297 4.107950 3.739716 3.657789 3.996983 1.785245 2.112612 0.986192 1.545075 0.000000 4.027732 3.460663 4.565293 1.853619 2.759805 3.018907 2.826547 1.866488 3.472567 3.098347 2.813419 3.129157 3.866863 4.262745 3.332668 0.000000 4.762419 4.170390 5.389501 2.557717 3.332209 3.728335 3.528486 2.557394 3.869591 3.852169 3.532841 3.938295 4.697873 5.168863 4.169209 0.964781 0.000000 3.507588 2.776865 4.051996 2.283189 1.812256 2.211100 3.088209 2.250246 2.493923 3.044786 3.130629 3.492156 3.396220 3.829673 3.095386 0.981437 1.559697 0.000000 4.354314 4.503391 4.154125 3.118511 5.001944 4.576012 2.753254 3.055621 5.942139 3.135933 2.807502 1.839299 3.918812 3.512310 3.329307 4.117091 4.976260 4.446706 0.000000 3.631731 3.824967 3.603222 2.976704 4.469775 4.220467 1.770942 2.179739 5.432165 2.210722 2.979321 2.136748 3.955838 3.577530 3.430669 3.525679 4.375024 3.845641 0.986750 0.000000 4.103816 4.299677 3.701751 3.565031 4.916221 4.388725 3.168164 3.548670 5.817906 3.267177 3.155437 2.270463 3.549625 2.954247 3.162233 4.576846 5.499180 4.716720 0.965373 1.547281 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.879,1.6822,-.8962;-2.0706,.7903,-.5351;-1.5856,1.5215,-1.8018;1.2019,-1.1792,1.0526;-2.1126,-.8644,.199;-1.5214,-1.3114,-.4537;.3933,2.0139,.72;.2585,1.2465,1.3101;-2.9218,-1.3883,.2414;-.3901,1.9906,.1305;1.7939,-1.4883,.3385;2.1332,-.66,-.0621;-.225,-1.8255,-1.523;-.1025,-1.0876,-2.1341;.5343,-1.7597,-.8972;-.1395,-.4092,2.0742;-.3372,-.5746,3.0039;-.9529,-.6316,1.572;2.4186,.9844,-.8352;1.6967,1.4159,-.3191;2.0599,.8834,-1.7257; 1.2085126 1.0605858 0.9024092 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360633342002 -535.360633342 1 5.335072955115e+02 -2.049258558907e+03 5.882950656541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6822 161.39 0.0462 0.000 35 36 0.68775 -535.078318865 2 Singlet-A 7.7497 159.99 0.0048 0.000 32 36 -0.13486 34 36 0.67714 3 Singlet-A 7.8541 157.86 0.0561 0.000 31 36 -0.13462 33 36 0.66502 4 Singlet-A 7.8726 157.49 0.1121 0.000 32 36 0.66284 34 36 0.14833 5 Singlet-A 7.9265 156.42 0.0183 0.000 31 36 0.67391 33 36 0.12561 6 Singlet-A 8.0216 154.56 0.0540 0.000 29 36 0.11393 30 36 0.67094 30 37 -0.10469 7 Singlet-A 8.2020 151.16 0.1655 0.000 29 36 0.67418 29 37 -0.11172 30 36 -0.10535 8 Singlet-A 8.8849 139.54 0.0056 0.000 35 37 0.67790 9 Singlet-A 8.9622 138.34 0.0009 0.000 34 37 0.68435 34 38 -0.11666 10 Singlet-A 8.9927 137.87 0.0240 0.000 29 37 0.13204 30 36 -0.13295 30 37 -0.28104 33 37 0.46717 35 38 -0.33696 11 Singlet-A 9.0582 136.87 0.0164 0.000 29 37 0.11497 30 37 -0.35888 33 38 -0.10831 35 38 0.51610 12 Singlet-A 9.1310 135.78 0.0322 0.000 30 37 0.19365 33 37 0.13802 34 38 0.61426 13 Singlet-A 9.1401 135.65 0.0131 0.000 30 37 -0.30272 32 37 0.39910 33 37 -0.31047 33 38 -0.10786 34 38 0.20268 35 38 -0.16897 14 Singlet-A 9.1467 135.55 0.0067 0.000 29 37 -0.10534 30 37 0.12452 32 37 0.48757 33 37 0.29672 33 38 0.16905 34 38 -0.10753 35 38 0.22687 15 Singlet-A 9.2012 134.75 0.0038 0.000 28 36 0.14718 31 37 0.61405 32 38 0.14676 16 Singlet-A 9.2162 134.53 0.0200 0.000 29 36 0.10602 29 37 0.41756 30 37 0.20976 30 38 0.25253 30 40 -0.14927 32 38 -0.23410 33 38 -0.21721 17 Singlet-A 9.2837 133.55 0.0172 0.000 30 37 0.10466 30 38 0.11934 31 37 -0.20670 32 37 0.23043 32 38 0.35145 33 38 -0.14246 34 39 0.23592 35 39 -0.34455 18 Singlet-A 9.3142 133.11 0.0402 0.000 29 37 0.22593 30 37 -0.10342 30 38 0.18251 33 37 -0.16585 33 38 0.55407 34 39 -0.10102 35 39 -0.13771 19 Singlet-A 9.3404 132.74 0.0206 0.000 28 36 0.28559 30 38 0.10581 31 37 -0.11010 32 38 0.34120 34 39 -0.20949 35 39 0.43403 20 Singlet-A 9.4018 131.87 0.0606 0.000 31 38 -0.28904 33 38 0.12730 34 39 0.49593 35 39 0.28563 PT1666.500S Mon Apr 24 14:44:50 2023 -19.13154 -19.13088 -19.12504 -19.12452 -19.12103 -19.11408 -19.11394 -1.02989 -1.01747 -1.01510 -1.01416 -1.00524 -0.99831 -0.99143 -0.55078 -0.53565 -0.53058 -0.52958 -0.52739 -0.52181 -0.52048 -0.43500 -0.41702 -0.40960 -0.40571 -0.39570 -0.39302 -0.37671 -0.33279 -0.32698 -0.32598 -0.32260 -0.32113 -0.31536 -0.31292 0.00205 0.04382 0.05064 0.06109 0.08292 0.09649 0.10477 0.11177 0.11233 0.13783 0.13991 0.15677 0.16045 0.16156 0.16468 0.17157 0.17963 0.18754 0.19221 0.20712 0.21046 0.22694 0.22823 0.23083 0.23830 0.24089 0.25090 0.26637 0.27172 0.27345 0.27618 0.28583 0.28771 0.28928 0.29639 0.31659 0.40661 0.41585 0.42439 0.46015 0.46679 0.48526 0.50970 0.51846 0.52357 0.53797 0.55026 0.57071 0.57201 0.60027 0.60782 0.62571 0.63525 0.64549 0.65102 0.66475 0.92952 0.93628 0.96045 0.96185 0.96714 0.98026 0.99034 1.00430 1.00948 1.02504 1.02834 1.03776 1.04922 1.06137 1.06348 1.08045 1.08532 1.10009 1.10414 1.11765 1.14575 1.22053 1.22580 1.24928 1.27031 1.27594 1.28978 1.29372 1.31603 1.34127 1.35769 1.36504 1.39247 1.40557 1.42612 1.44497 1.45197 1.46832 1.47974 1.50030 1.54168 1.54623 1.56204 1.58721 1.61560 1.62376 1.64173 1.66231 1.69356 1.71194 1.72567 1.72764 1.76545 1.78334 1.80977 1.84661 2.02331 2.03352 2.04400 2.04709 2.06503 2.19212 2.26836 2.30145 2.32067 2.32247 2.34701 2.37806 2.41409 2.45332 2.52808 2.55879 2.59514 2.61251 2.62665 2.68718 2.69486 2.70304 2.74098 2.74856 2.76474 2.78804 2.81014 2.82218 3.06648 3.08101 3.08450 3.08742 3.09232 3.11611 3.12849 3.13741 3.14293 3.14662 3.16190 3.17609 3.18218 3.21058 3.29439 3.31891 3.32010 3.33446 3.34322 3.36293 3.37324 3.68002 3.69807 3.70586 3.71491 3.72137 3.74812 3.76741 3.89248 3.90010 3.90748 3.91515 3.92200 3.93780 3.95821 4.99641 5.01504 5.01697 5.02255 5.03269 5.04149 5.07484 5.33774 5.37801 5.39228 5.41178 5.43897 5.47744 5.49858 5.63782 5.65476 5.67256 5.67727 5.69071 5.70453 5.75237 49.88121 49.90118 49.91804 49.92143 49.92485 49.93256 49.96814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.699782 0.393187 0.304814 0.385913 -0.758693 0.415666 -0.775426 0.367945 0.352328 0.401336 -0.776718 0.388351 -0.704529 0.304199 0.402800 -0.748567 0.364312 0.388234 -0.729764 0.417100 0.307294 0.00000 -6.1513 -2.3543 -1.4117 6.7360 -57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641 -5.2012 -16.3504 21.5515 8.8976 -4.4861 -8.9641 -63.5618 -12.2729 9.1626 -17.5618 -29.3934 3.5894 -5.7307 3.6353 3.3451 5.0789 -820.8098 -759.7423 -251.2185 75.1575 -10.4186 42.4329 -53.1420 -23.5942 -59.8608 -277.9330 -180.8749 -195.8944 15.7613 -18.9450 1.0128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3606333 RMSD=8.887e-09 PG=C01 [X(H14O7)] 0 -2.2642978777 -0.2853980503 -1.4111227978 0 -1.6575383868 -1.0210924251 -1.180610285 0 -1.8388639615 0.1581788926 -2.1556553153 0 1.4099505549 0.0022999307 1.3985602311 0 -0.3848869265 -2.1605220462 -0.5799544892 0 0.3938458282 -1.7153358495 -0.9931506065 0 -1.6611754217 1.145809881 0.9283216487 0 -1.167751048 0.4448723081 1.3979113586 0 -0.3509291594 -3.0851026616 -0.8540249176 0 -1.9415952816 0.7106116107 0.0954951433 0 2.0813733669 0.5403877643 0.9341664054 0 1.6088369401 1.3719648965 0.7175011209 0 1.6481500297 -0.6139398221 -1.5426788017 0 1.1769970969 0.0687978741 -2.037447115 0 1.8746465309 -0.1873564209 -0.6828527934 0 -0.077245291 -0.9849993367 1.8979536796 0 -0.1809289383 -1.5317856827 2.6860378461 0 -0.2168756643 -1.5765792072 1.127398275 0 0.4730281345 2.7102176845 0.1679214925 0 -0.3366301737 2.1988910513 0.4059841313 0 0.5186200775 2.6671563202 -0.7954121146 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2643,-.2854,-1.4111;-1.6575,-1.0211,-1.1806;-1.8389,.1582,-2.1557;1.41,.0023,1.3986;-.3849,-2.1605,-.58;.3938,-1.7153,-.9932;-1.6612,1.1458,.9283;-1.1678,.4449,1.3979;-.3509,-3.0851,-.854;-1.9416,.7106,.0955;2.0814,.5404,.9342;1.6088,1.372,.7175;1.6482,-.6139,-1.5427;1.177,.0688,-2.0374;1.8746,-.1874,-.6829;-.0772,-.985,1.898;-.1809,-1.5318,2.686;-.2169,-1.5766,1.1274;.473,2.7102,.1679;-.3366,2.1989,.406;.5186,2.6672,-.7954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 392.1061420432 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0187976651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981091 0.000000 0.965445 1.540867 0.000000 4.634349 4.136296 4.817836 0.000000 2.781927 1.810726 3.158046 3.437115 0.000000 3.047155 2.173774 3.137908 3.114967 0.987596 0.000000 2.808044 3.023751 3.243132 3.310673 3.851706 4.012645 0.000000 3.102641 3.006280 3.627730 2.615419 3.363467 3.580819 0.977392 0.000000 3.436522 2.464553 3.798298 4.207956 0.964944 1.565346 4.774319 4.266045 0.000000 1.834685 2.169777 2.320219 3.665043 3.335113 3.539019 0.980629 1.538096 4.223654 0.000000 5.006712 4.570554 5.006131 0.977757 3.958524 3.413296 3.791206 3.283442 4.717828 4.112982 0.000000 4.720070 4.471997 4.649188 1.542524 4.258731 3.732822 3.284596 3.005312 5.116232 3.664676 0.980691 0.000000 3.928421 3.350290 3.623696 3.014528 2.729834 1.757365 4.489343 4.206834 3.252262 4.162250 2.766752 3.008949 0.000000 3.515714 3.155411 3.019500 3.444537 3.087658 2.210659 4.243932 4.176238 3.698937 3.832360 3.141780 3.078063 0.965873 0.000000 4.203671 3.663224 4.009826 2.141073 3.001577 2.150297 4.107950 3.739716 3.657789 3.996983 1.785245 2.112612 0.986192 1.545075 0.000000 4.027732 3.460663 4.565293 1.853619 2.759805 3.018907 2.826547 1.866488 3.472567 3.098347 2.813419 3.129157 3.866863 4.262745 3.332668 0.000000 4.762419 4.170390 5.389501 2.557717 3.332209 3.728335 3.528486 2.557394 3.869591 3.852169 3.532841 3.938295 4.697873 5.168863 4.169209 0.964781 0.000000 3.507588 2.776865 4.051996 2.283189 1.812256 2.211100 3.088209 2.250246 2.493923 3.044786 3.130629 3.492156 3.396220 3.829673 3.095386 0.981437 1.559697 0.000000 4.354314 4.503391 4.154125 3.118511 5.001944 4.576012 2.753254 3.055621 5.942139 3.135933 2.807502 1.839299 3.918812 3.512310 3.329307 4.117091 4.976260 4.446706 0.000000 3.631731 3.824967 3.603222 2.976704 4.469775 4.220467 1.770942 2.179739 5.432165 2.210722 2.979321 2.136748 3.955838 3.577530 3.430669 3.525679 4.375024 3.845641 0.986750 0.000000 4.103816 4.299677 3.701751 3.565031 4.916221 4.388725 3.168164 3.548670 5.817906 3.267177 3.155437 2.270463 3.549625 2.954247 3.162233 4.576846 5.499180 4.716720 0.965373 1.547281 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.879,1.6822,-.8962;-2.0706,.7903,-.5351;-1.5856,1.5215,-1.8018;1.2019,-1.1792,1.0526;-2.1126,-.8644,.199;-1.5214,-1.3114,-.4537;.3933,2.0139,.72;.2585,1.2465,1.3101;-2.9218,-1.3883,.2414;-.3901,1.9906,.1305;1.7939,-1.4883,.3385;2.1332,-.66,-.0621;-.225,-1.8255,-1.523;-.1025,-1.0876,-2.1341;.5343,-1.7597,-.8972;-.1395,-.4092,2.0742;-.3372,-.5746,3.0039;-.9529,-.6316,1.572;2.4186,.9844,-.8352;1.6967,1.4159,-.3191;2.0599,.8834,-1.7257; 1.2085126 1.0605858 0.9024092 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.92D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366047602023 -535.379897923482 -0.013850321459 -535.379963413093 -0.000065489611 -535.379976326641 -0.000012913548 -535.379983103754 -0.000006777113 -535.379983154830 -0.000000051075 -535.379983161568 -0.000000006739 -535.379983161946 -0.000000000378 -535.379983162 8 5.334579368067e+02 -2.049444160835e+03 5.885106764665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT515.799S Mon Apr 24 14:45:55 2023 -19.13117 -19.13066 -19.12465 -19.12430 -19.12071 -19.11390 -19.11374 -1.02888 -1.01645 -1.01387 -1.01303 -1.00405 -0.99710 -0.99020 -0.54972 -0.53454 -0.52932 -0.52830 -0.52610 -0.52065 -0.51934 -0.43503 -0.41708 -0.40973 -0.40585 -0.39597 -0.39318 -0.37692 -0.33301 -0.32718 -0.32609 -0.32279 -0.32128 -0.31553 -0.31309 0.00144 0.04181 0.04938 0.06011 0.08123 0.09476 0.10341 0.11129 0.11151 0.13648 0.13853 0.15513 0.15879 0.15961 0.16259 0.16984 0.17654 0.18610 0.18946 0.20451 0.20746 0.22420 0.22528 0.22819 0.23522 0.23789 0.24484 0.26445 0.26827 0.27076 0.27370 0.28149 0.28338 0.28646 0.28950 0.30554 0.37465 0.39236 0.40040 0.42877 0.45128 0.45710 0.47259 0.49401 0.49748 0.50232 0.50742 0.52695 0.53316 0.54863 0.56635 0.57331 0.57819 0.59084 0.59653 0.60488 0.61348 0.62910 0.65405 0.65602 0.66581 0.68334 0.69668 0.70498 0.72725 0.73008 0.74481 0.75216 0.76958 0.79213 0.79414 0.82303 0.84404 0.85767 0.86020 0.86201 0.87245 0.87933 0.89126 0.89928 0.90550 0.92070 0.92569 0.94076 0.94567 0.95079 0.96618 0.97125 0.97950 0.99275 0.99730 1.01229 1.01649 1.02959 1.03547 1.04405 1.05377 1.07327 1.07824 1.09264 1.09510 1.10134 1.10290 1.12004 1.13371 1.14527 1.15816 1.17902 1.18463 1.20311 1.22016 1.22266 1.23090 1.25382 1.26763 1.28889 1.29899 1.32275 1.33126 1.34848 1.35738 1.37457 1.38344 1.40509 1.40840 1.42124 1.45244 1.48102 1.49661 1.50275 1.51024 1.51998 1.53361 1.54234 1.55527 1.57110 1.57481 1.58977 1.66111 1.67416 1.68936 1.70642 1.72629 1.75291 1.78228 1.82686 1.86483 1.90038 1.92302 1.96696 2.04017 2.05586 2.10637 2.18832 2.20860 2.21565 2.23813 2.26464 2.29047 2.31404 2.32619 2.69584 2.69876 2.71178 2.72120 2.73224 2.74054 2.75759 2.77827 2.82627 2.83920 2.86825 2.88043 2.96728 3.00974 3.06588 3.09625 3.12714 3.14337 3.14952 3.18671 3.19082 3.21308 3.23916 3.24362 3.26648 3.28732 3.28794 3.32018 3.32993 3.37203 3.38364 3.39488 3.41078 3.42854 3.43558 3.44524 3.45463 3.45805 3.46464 3.47867 3.49281 3.50608 3.51398 3.53639 3.54617 3.55472 3.56923 3.60300 3.62392 3.80065 3.82297 3.83714 3.84659 3.85087 3.93982 3.97901 4.02907 4.03319 4.04710 4.06531 4.08195 4.11275 4.11774 4.14345 4.15984 4.18107 4.18779 4.20486 4.22450 4.23762 4.30262 4.32890 4.33614 4.34866 4.36959 4.38271 4.43408 4.63552 4.64007 4.66125 4.66728 4.67458 4.73851 4.77386 4.83451 4.85121 4.86368 4.87172 4.87737 4.88948 4.89912 5.01212 5.01646 5.02216 5.03206 5.04019 5.14563 5.15355 5.17196 5.18867 5.19485 5.20034 5.20992 5.24083 5.25489 5.27044 5.27541 5.28488 5.29154 5.30640 5.31641 5.34131 5.34579 5.35806 5.36431 5.37075 5.39314 5.40142 5.41177 5.41797 5.42909 5.43995 5.44780 5.46488 5.51580 5.53995 5.57322 5.58530 5.59119 5.60013 5.60132 5.61297 5.61570 5.63846 5.66253 5.68164 5.69390 5.71963 5.74333 5.75824 5.78630 5.81450 5.83896 5.85057 5.88985 5.92780 5.94103 6.93771 6.94786 6.96303 6.97844 6.98725 6.99580 7.00639 7.02401 7.02825 7.03793 7.07289 7.08708 7.10721 7.16232 14.35842 14.36338 14.36622 14.37007 14.37688 14.37829 14.38902 14.39153 14.39345 14.40004 14.40438 14.41245 14.43054 14.44634 14.44746 14.45571 14.46841 14.47256 14.48719 14.49295 14.51482 14.66299 14.67719 14.68131 14.68801 14.68936 14.69531 14.70849 15.05552 15.06625 15.06974 15.07228 15.07689 15.08452 15.08818 50.01374 50.02188 50.02666 50.03402 50.06218 50.07273 50.09271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.740411 0.447154 0.281901 0.395827 -0.753892 0.466974 -0.835741 0.387024 0.309116 0.438931 -0.833407 0.421513 -0.752648 0.283984 0.465485 -0.713239 0.324027 0.410324 -0.773899 0.488092 0.282885 -0.00000 -5.9438 -2.2938 -1.3035 6.5030 -56.3392 -67.1146 -30.7683 8.5904 -4.3452 -8.6115 -4.9319 -15.7072 20.6391 8.5904 -4.3452 -8.6115 -60.8505 -11.8478 9.3463 -17.1126 -28.4301 3.6553 -5.4764 3.3463 3.0594 5.0199 -806.9256 -745.5317 -251.4194 73.7370 -12.2595 39.4467 -49.9257 -22.5105 -58.3873 -272.2759 -181.2961 -194.1066 15.0387 -16.8404 1.3798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799832 RMSD=8.352e-09 Dipole=-0.3230246,-2.1435483,-1.3589194 Quadrupole=-15.6519093,5.3031783,10.348731,1.6050777,-0.5263724,-9.5865815 PG=C01 [X(H14O7)] 0 -2.2642978777 -0.2853980503 -1.4111227978 0 -1.6575383868 -1.0210924251 -1.180610285 0 -1.8388639615 0.1581788926 -2.1556553153 0 1.4099505549 0.0022999307 1.3985602311 0 -0.3848869265 -2.1605220462 -0.5799544892 0 0.3938458282 -1.7153358495 -0.9931506065 0 -1.6611754217 1.145809881 0.9283216487 0 -1.167751048 0.4448723081 1.3979113586 0 -0.3509291594 -3.0851026616 -0.8540249176 0 -1.9415952816 0.7106116107 0.0954951433 0 2.0813733669 0.5403877643 0.9341664054 0 1.6088369401 1.3719648965 0.7175011209 0 1.6481500297 -0.6139398221 -1.5426788017 0 1.1769970969 0.0687978741 -2.037447115 0 1.8746465309 -0.1873564209 -0.6828527934 0 -0.077245291 -0.9849993367 1.8979536796 0 -0.1809289383 -1.5317856827 2.6860378461 0 -0.2168756643 -1.5765792072 1.127398275 0 0.4730281345 2.7102176845 0.1679214925 0 -0.3366301737 2.1988910513 0.4059841313 0 0.5186200775 2.6671563202 -0.7954121146