Gaussian 16 GINC-CIBELES2-137 LAMSABHI Optimization 3Agua-solo CONF5 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5074047/Gau-8831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5074047/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF #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 3Agua-solo CONF5 water 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 4 7 7 2 3 9 5 6 8 8 9 0.9619 0.9617 1.9121 0.9613 0.9619 1.901 0.9701 0.9696 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 2 2 3 5 5 6 8 1 1 1 4 4 4 7 3 9 9 6 8 8 9 103.762 102.1292 101.322 103.7601 101.3409 101.6661 104.5682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 A10 A11 4 1 4 1 8 9 8 9 7 7 7 7 1 4 1 4 -1 -1 -2 -2 181.679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0455 181.2914 178.779 D1 D2 D3 D4 D5 D6 2 2 3 5 5 6 1 1 1 4 4 4 3 7 7 6 7 7 9 8 8 8 9 9 -105.6439 -115.6337 137.6795 104.9093 135.9996 -117.3616 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 105 A 102 A 156 105 75.6993792838 9 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= 102 RedAO= T EigKep= 1.06D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 14 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00194 0.00253 0.01229 0.01364 0.01536 0.01735 0.03971 0.05012 0.05235 0.11299 0.11787 0.13037 0.15864 0.16178 0.53306 0.53977 0.55096 0.55195 0.55322 0.62321 -5.04317630e-08 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.82537 1.82535 3.52304 1.82544 1.82520 3.52228 1.84420 1.84404 1.82513 1.92580 1.91967 1.82414 1.91166 1.91814 1.83780 3.17849 3.17490 3.15232 3.15582 -2.06773 -1.84503 2.43951 2.04990 2.79337 -1.50019 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00005 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00005 -0.00000 0.00000 -0.00002 -0.00010 -0.00014 -0.00001 -0.00008 -0.00018 0.00003 0.00006 0.00016 0.00004 0.00004 0.00019 0.00036 0.00055 -0.00019 0.00010 -0.00005 -0.00000 -0.00001 0.00021 -0.00001 -0.00001 0.00024 -0.00003 -0.00003 -0.00003 0.00020 -0.00025 -0.00004 0.00017 -0.00050 0.00005 -0.00004 0.00016 -0.00014 0.00004 -0.00009 -0.00018 -0.00008 -0.00006 -0.00030 -0.00053 -0.00000 -0.00001 0.00019 -0.00002 -0.00001 0.00029 -0.00003 -0.00003 -0.00005 0.00010 -0.00040 -0.00004 0.00009 -0.00068 0.00008 0.00002 0.00033 -0.00010 0.00008 0.00010 0.00018 0.00047 -0.00025 -0.00020 -0.00058 1.82536 1.82535 3.52323 1.82542 1.82519 3.52256 1.84416 1.84401 1.82508 1.92591 1.91927 1.82410 1.91174 1.91747 1.83787 3.17851 3.17523 3.15222 3.15590 -2.06763 -1.84485 2.43998 2.04966 2.79318 -1.50077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000014 0.000945 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.520308e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 4 7 7 2 3 9 5 6 8 8 9 0.9659 0.9659 1.8643 0.966 0.9659 1.8639 0.9759 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 6 8 1 1 1 4 4 4 7 3 9 9 6 8 8 9 104.5722 110.3405 109.9889 104.5158 109.5299 109.9015 105.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A8 A9 A10 4 1 4 8 9 8 7 7 7 1 4 1 -1 -1 -2 182.1141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9085 180.6147 D1 D2 D3 D4 D5 2 2 3 5 5 1 1 1 4 4 3 7 7 6 7 9 8 8 8 9 -118.4724 -105.7124 139.7738 117.4508 160.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0039674577 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; 0.000000 0.961902 0.000000 0.961740 1.513388 0.000000 4.625282 5.091925 5.250209 0.000000 5.228807 5.566384 5.878987 0.961294 0.000000 5.119680 5.691807 5.621266 0.961858 1.512983 0.000000 2.881204 3.214727 3.207333 2.870742 3.191902 3.207513 0.000000 3.282911 3.697809 3.763431 1.900984 2.292713 2.297472 0.970148 0.000000 1.912130 2.313962 2.302878 3.269075 3.741117 3.693833 0.969586 1.534434 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.3154,-.573,-.0218;2.7119,-.3717,.8312;2.8775,-.1103,-.6503;-2.3097,-.5768,.0134;-2.848,-.1473,.6842;-2.737,-.3334,-.8132;-.005,1.1347,.0044;-.7725,.5414,-.0047;.7619,.5418,-.0158; 14.7280710 2.4530461 2.1432872 -19.13598 -19.13577 -19.10609 -1.02702 -1.02545 -0.99462 -0.53790 -0.53755 -0.51978 -0.42035 -0.40906 -0.38506 -0.33167 -0.33028 -0.31117 0.02043 0.04260 0.10037 0.11025 0.11448 0.12527 0.13478 0.15174 0.16942 0.19371 0.19666 0.19822 0.20216 0.21799 0.25386 0.26383 0.33777 0.36802 0.48264 0.49872 0.51088 0.52198 0.59039 0.62299 0.91588 0.94061 0.94818 0.96623 1.00285 1.00972 1.03025 1.03741 1.07328 1.18284 1.25270 1.26210 1.28037 1.28484 1.31243 1.33917 1.34688 1.39181 1.49734 1.53983 1.60322 1.69592 1.70106 1.77000 1.96903 1.97508 2.08789 2.10104 2.19710 2.25210 2.52303 2.54841 2.56129 2.56537 2.65180 2.73603 3.09460 3.09624 3.10414 3.12278 3.13116 3.15735 3.28230 3.31257 3.35214 3.67583 3.68437 3.70413 3.86329 3.87497 3.94580 4.94776 4.98009 4.99294 5.29823 5.35986 5.41896 5.59540 5.60054 5.77768 49.84867 49.86272 49.90955 1-A. -0.0257 -0.1891 0.0838 0.2084 3.6773 -29.9703 -16.6010 0.0147 1.7186 -0.2410 17.9753 -15.6723 -2.3030 0.0147 1.7186 -0.2410 -0.1548 -4.8782 0.2097 0.1600 14.1868 0.5384 -0.1590 -2.7748 0.1216 -3.1380 -220.0997 -114.9709 -20.2086 0.6104 6.1432 -0.0907 -0.2177 3.9525 -0.2763 -117.0547 -44.0903 -21.3522 -1.3851 2.0523 -0.0404 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8697,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; 0.000000 0.965943 0.000000 0.965934 1.528260 0.000000 4.592662 5.081521 5.308520 0.000000 5.384675 5.815701 6.088335 0.965980 0.000000 4.910189 5.532035 5.535019 0.965854 1.527644 0.000000 2.839736 3.302810 3.288428 2.839355 3.280499 3.298894 0.000000 3.255036 3.753074 3.850288 1.863909 2.368773 2.373323 0.975907 0.000000 1.864311 2.379207 2.374837 3.256537 3.884088 3.673208 0.975825 1.551497 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2922,-.5419,-.017;2.7205,-.5268,.8487;2.9526,-.1789,-.6213;-2.2997,-.5342,.0621;-3.0524,-.012,.3685;-2.5426,-.8074,-.8319;-.0018,1.1318,-.0153;-.7776,.5401,.0058;.7738,.5397,-.0078; 15.1711389 2.4771663 2.1660493 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 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= 102 RedAO= T EigKep= 1.30D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 -1.01270829e-02 -7.43895684e-02 3.29729430e-02 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 0.001893485 -0.003422576 0.000484451 -0.000954305 0.001121333 -0.004387708 -0.000528311 0.002654211 0.003951275 -0.003180850 0.002578613 0.000145995 0.002701506 -0.001070764 -0.004381901 0.000988263 -0.001430136 0.004388329 0.003854072 0.002837861 0.000261789 0.000251846 -0.004899692 -0.000445612 -0.005025706 0.001631150 -0.000016617 0.005025706 0.002733656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.428462769686 -229.428468659061 -0.000005889374 -229.428468699669 -0.000000040608 -229.428468712063 -0.000000012394 -229.428468715077 -0.000000003014 -229.428468715088 -0.000000000011 -229.428468715101 -0.000000000013 -229.428468715 7 2.286183049396e+02 -6.947709389824e+02 1.608696110009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1401753671 LenY= 1401742205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT695.100S Mon Apr 24 14:09:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.621847 0.315677 0.314360 -0.621508 0.314818 0.315596 -0.793022 0.388614 0.387312 -0.00000 -19.13652 -19.13649 -19.10396 -1.02487 -1.02340 -0.98978 -0.53782 -0.53774 -0.51920 -0.42387 -0.40614 -0.37725 -0.33212 -0.33039 -0.30878 0.02100 0.04287 0.09883 0.11151 0.11380 0.12793 0.13291 0.15123 0.16973 0.18243 0.19083 0.20930 0.21362 0.22262 0.25686 0.26752 0.30345 0.34757 0.48745 0.49328 0.50839 0.51667 0.59008 0.61649 0.91816 0.93359 0.95042 0.97155 1.00495 1.01595 1.02536 1.03090 1.07957 1.19487 1.23467 1.26603 1.27587 1.27999 1.30539 1.33780 1.35493 1.39854 1.50621 1.56338 1.62339 1.68372 1.69379 1.78224 1.96837 1.97033 2.08617 2.09133 2.19556 2.25379 2.49730 2.50498 2.56202 2.56331 2.61602 2.74058 3.07989 3.08378 3.10056 3.12006 3.13114 3.16135 3.28972 3.30102 3.33694 3.66662 3.66862 3.70532 3.86031 3.86757 3.92456 4.94899 4.96321 4.97610 5.30274 5.36202 5.39017 5.59119 5.59212 5.74445 49.83894 49.85560 49.90521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.639765 0.322114 0.320989 -0.638731 0.320183 0.321975 -0.806356 0.400080 0.399511 -0.00000 8.02442469e-02 -6.94308287e-01 -2.52031140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2040 -1.7648 -0.6406 1.8885 6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993 19.3039 -14.8916 -4.4123 0.2536 3.8450 1.0993 2.6274 -7.6559 -0.6567 -2.2158 4.0167 -3.4460 2.6776 -3.8261 -1.0316 -7.5126 -168.6801 -111.1826 -20.8709 -4.8027 13.5143 2.9001 1.7042 7.2906 1.2245 -103.2024 -51.5574 -20.1162 6.1744 6.6860 0.1537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4284687 3.118E-9 1.32E-5 -1.278531,4.7618799,-3.4833489,-12.5239947,0.8632888,-1.648223 C01 [X(H6O3)] -0.5711439 -0.3707 0.2973196 0.000004881 -0.000010010 -0.000020724 -0.000021740 0.000007328 0.000010950 0.000016005 0.000005214 0.000002878 0.000009954 -0.000012317 -0.000026858 -0.000008470 -0.000020502 0.000006669 0.000004167 0.000026793 0.000014372 -0.000010312 -0.000009287 -0.000007105 -0.000005906 0.000011982 0.000012167 0.000011422 0.000000798 0.000007651 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8696,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; Gaussian 16 GINC-CIBELES2-137 LAMSABHI Optimization 3Agua-solo CONF5 water EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8697,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; Optimization 3Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 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/3H2O/3Agua-solo/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 4 7 7 2 3 9 5 6 8 8 9 0.9659 0.9659 1.8643 0.966 0.9659 1.8639 0.9759 0.9758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 6 8 1 1 1 4 4 4 7 3 9 9 6 8 8 9 104.5722 110.3405 109.9889 104.5158 109.5299 109.9015 105.2979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A8 A9 A10 A11 4 1 4 1 8 9 8 9 7 7 7 7 1 4 1 4 -1 -1 -2 -2 182.1141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9085 180.6147 180.8152 D1 D2 D3 D4 D5 D6 2 2 3 5 5 6 1 1 1 4 4 4 3 7 7 6 7 7 9 8 8 8 9 9 -118.4724 -105.7124 139.7738 117.4508 160.0485 -85.9543 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. 0.00048 0.00138 0.00223 0.00254 0.00544 0.00882 0.01109 0.01128 0.01238 0.01291 0.01385 0.01560 0.09600 0.09689 0.12828 0.48680 0.48716 0.52376 0.52421 0.52643 0.52666 Angle between quadratic step and forces= 40.15 degrees. 1 2 3 0.00301599 0.00000630 0.00000000 0.00000684 0.00000220 0.00000220 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.82537 1.82535 3.52304 1.82544 1.82520 3.52228 1.84420 1.84404 1.82513 1.92580 1.91967 1.82414 1.91166 1.91814 1.83780 3.17849 3.17490 3.15232 3.15582 -2.06773 -1.84503 2.43951 2.04990 2.79337 -1.50019 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00005 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00041 -0.00001 0.00002 0.00048 -0.00003 -0.00003 -0.00006 0.00361 -0.00470 -0.00002 0.00311 -0.00555 0.00013 -0.00046 0.00136 -0.00164 0.00189 -0.00189 0.00190 0.00282 0.00096 -0.00269 -0.00407 -0.00000 0.00001 0.00041 -0.00001 0.00002 0.00048 -0.00003 -0.00003 -0.00005 0.00361 -0.00470 -0.00002 0.00311 -0.00554 0.00013 -0.00046 0.00136 -0.00164 0.00189 -0.00189 0.00190 0.00282 0.00096 -0.00269 -0.00408 1.82536 1.82536 3.52345 1.82543 1.82522 3.52276 1.84417 1.84402 1.82508 1.92942 1.91497 1.82413 1.91477 1.91260 1.83792 3.17803 3.17627 3.15069 3.15771 -2.06962 -1.84313 2.44233 2.05086 2.79069 -1.50426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000014 0.006555 0.003017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.079343e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 75.8531725166 9 9 9 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) -0.0039251860 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965943 0.000000 0.965934 1.528260 0.000000 4.592662 5.081521 5.308520 0.000000 5.384675 5.815701 6.088335 0.965980 0.000000 4.910189 5.532035 5.535019 0.965854 1.527644 0.000000 2.839736 3.302810 3.288428 2.839355 3.280499 3.298894 0.000000 3.255036 3.753074 3.850288 1.863909 2.368773 2.373323 0.975907 0.000000 1.864311 2.379207 2.374837 3.256537 3.884088 3.673208 0.975825 1.551497 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2922,-.5419,-.017;2.7205,-.5268,.8487;2.9526,-.1789,-.6213;-2.2997,-.5342,.0621;-3.0524,-.012,.3685;-2.5426,-.8074,-.8319;-.0018,1.1318,-.0153;-.7776,.5401,.0058;.7738,.5397,-.0078; 15.1711389 2.4771663 2.1660493 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= 102 RedAO= T EigKep= 1.30D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428468715100 -229.428468715 1 2.286183049054e+02 -6.947709397077e+02 1.608696117604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1401753671 LenY= 1401742205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. 2732 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227749. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.19D+01 1.42D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 5.68D-01 1.69D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 6.49D-03 1.96D-02. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 2.27D-05 9.70D-04. 27 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 7.32D-08 9.52D-05. 11 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 1.25D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 6.64D-14 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 149 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.749 -0.109 27.970 -0.231 0.173 28.308 29.831 -0.177 25.672 -0.261 0.333 26.864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT207.800S Mon Apr 24 14:09:59 2023 -19.13652 -19.13649 -19.10396 -1.02487 -1.02340 -0.98978 -0.53782 -0.53774 -0.51920 -0.42387 -0.40614 -0.37725 -0.33212 -0.33039 -0.30878 0.02100 0.04287 0.09883 0.11151 0.11380 0.12793 0.13291 0.15123 0.16973 0.18243 0.19083 0.20930 0.21362 0.22262 0.25686 0.26752 0.30345 0.34757 0.48745 0.49328 0.50839 0.51667 0.59008 0.61649 0.91816 0.93359 0.95042 0.97155 1.00495 1.01595 1.02536 1.03090 1.07957 1.19487 1.23467 1.26603 1.27587 1.27999 1.30539 1.33780 1.35493 1.39854 1.50621 1.56338 1.62339 1.68372 1.69379 1.78224 1.96837 1.97033 2.08617 2.09133 2.19556 2.25379 2.49730 2.50498 2.56202 2.56331 2.61602 2.74058 3.07989 3.08378 3.10056 3.12006 3.13114 3.16135 3.28972 3.30102 3.33694 3.66662 3.66862 3.70532 3.86031 3.86757 3.92456 4.94899 4.96321 4.97610 5.30274 5.36202 5.39017 5.59119 5.59212 5.74445 49.83894 49.85560 49.90521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.639765 0.322114 0.320989 -0.638731 0.320183 0.321975 -0.806356 0.400080 0.399511 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O 0.003338 0.003427 -0.006765 0.00000 8.02442632e-02 -6.94308276e-01 -2.52031167e-01 3.17494171e+01 -1.08898373e-01 2.79696565e+01 -2.31126300e-01 1.73206986e-01 2.83082217e+01 -22.1770 -13.4033 -0.0015 -0.0011 -0.0007 6.4698 45.0583 82.6326 137.9414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.8062 81.8156 137.0632 180.7946 190.6503 203.3456 221.9906 247.4429 254.6768 502.5458 600.5644 615.3300 1588.9145 1598.1435 1626.2144 3543.8509 3593.5785 3778.7948 3780.6308 3858.4329 3858.8969 4.5827 1.0552 1.0841 1.9094 1.7133 5.1173 1.2120 1.0680 1.1388 1.0386 1.0538 1.0249 1.0819 1.0822 1.0703 1.0476 1.0860 1.0461 1.0462 1.0818 1.0817 0.0052 0.0042 0.0120 0.0368 0.0367 0.1247 0.0352 0.0385 0.0435 0.1545 0.2239 0.2286 1.6093 1.6285 1.6677 7.7515 8.2630 8.8008 8.8107 9.4889 9.4906 28.7742 126.9136 119.9572 85.6574 85.1043 13.3892 425.4226 40.1391 232.2783 150.7924 486.8080 27.3292 122.1960 158.9134 79.1451 411.2733 1101.7970 44.1391 51.9734 172.0500 172.6816 0.28 0.09 -0.01 0.27 0.16 -0.01 0.10 0.54 0.06 -0.28 0.11 0.01 -0.17 0.36 -0.14 -0.26 0.06 0.02 -0.00 -0.25 0.00 -0.02 -0.22 0.01 -0.00 -0.25 0.04 0.01 0.00 0.03 0.00 0.02 0.03 0.01 0.01 0.03 0.00 -0.02 -0.03 0.11 -0.26 0.65 -0.36 0.59 -0.11 -0.00 -0.01 -0.04 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.18 -0.42 0.07 -0.11 0.78 0.37 0.04 0.01 0.02 -0.01 -0.06 0.03 0.04 -0.04 0.03 -0.00 0.00 -0.04 -0.04 0.05 -0.02 -0.04 -0.05 0.08 0.11 -0.02 -0.02 -0.13 -0.59 0.10 0.54 -0.29 0.28 -0.13 -0.08 0.02 -0.15 -0.10 0.01 -0.12 -0.10 0.02 0.00 0.15 -0.02 0.04 0.10 -0.00 0.03 0.20 -0.06 -0.10 0.14 -0.03 -0.35 -0.42 0.11 0.39 -0.29 0.25 0.03 0.00 0.02 0.26 0.38 -0.06 0.01 0.20 -0.03 0.04 -0.12 -0.01 0.11 -0.22 -0.00 0.12 -0.01 -0.09 -0.17 0.09 0.01 -0.03 0.27 -0.06 -0.42 0.33 -0.11 -0.22 -0.16 0.00 -0.23 -0.16 -0.02 -0.15 -0.07 -0.04 0.40 0.04 -0.01 0.32 0.18 0.05 0.31 -0.10 0.06 0.02 -0.04 0.01 0.08 0.05 -0.03 -0.11 0.11 -0.04 -0.03 -0.08 0.05 0.16 0.38 -0.26 0.44 0.63 -0.30 -0.02 0.04 -0.02 0.01 -0.00 0.16 -0.00 0.07 0.02 -0.01 0.02 0.04 0.49 -0.45 -0.20 -0.24 0.01 -0.21 0.00 -0.03 -0.02 0.29 0.35 0.04 -0.32 -0.13 0.10 -0.01 0.02 -0.01 0.05 -0.06 -0.13 0.04 0.10 0.21 0.02 -0.06 -0.02 -0.34 0.45 0.14 0.05 0.16 0.14 0.00 -0.05 -0.02 0.38 0.47 0.04 -0.39 -0.14 0.12 -0.00 0.04 0.03 0.04 -0.03 -0.15 0.03 0.08 -0.13 -0.01 -0.02 -0.00 -0.03 0.07 0.01 -0.05 0.09 0.01 -0.01 0.02 -0.01 -0.10 -0.13 0.03 0.02 -0.03 0.01 -0.03 -0.00 -0.01 0.39 -0.54 0.20 0.39 0.55 0.10 0.00 0.00 -0.02 -0.08 0.07 0.02 0.07 -0.07 0.02 0.01 -0.00 -0.03 0.09 0.08 0.02 -0.14 -0.11 0.05 0.00 0.00 -0.04 -0.08 0.14 0.80 -0.09 -0.11 0.49 0.00 -0.00 -0.03 -0.13 0.12 0.04 0.10 -0.08 0.03 -0.00 -0.00 0.02 -0.04 -0.03 -0.01 0.08 0.07 -0.03 0.00 -0.00 -0.01 -0.01 -0.01 -0.52 0.01 0.02 0.82 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.03 -0.01 -0.04 -0.06 0.01 -0.03 0.33 0.12 0.61 0.61 -0.33 -0.07 0.00 0.01 -0.00 0.05 -0.07 -0.01 -0.06 -0.07 0.00 -0.06 -0.02 -0.01 0.57 0.27 -0.29 0.44 0.07 0.52 -0.01 0.00 -0.00 0.03 0.01 0.05 0.05 -0.03 -0.01 0.00 -0.01 0.00 -0.08 0.10 -0.00 0.07 0.10 -0.01 0.01 0.00 0.00 -0.11 -0.05 0.06 -0.09 -0.00 -0.10 -0.01 -0.00 -0.00 0.05 0.03 0.07 0.07 -0.04 -0.01 -0.00 -0.06 0.00 -0.42 0.54 -0.00 0.42 0.54 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.05 0.00 0.59 0.41 -0.02 -0.57 0.40 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.02 0.01 -0.02 -0.00 0.00 -0.00 0.03 -0.02 -0.01 0.01 0.01 0.03 -0.07 0.00 0.00 0.55 0.42 -0.02 0.57 -0.43 0.01 -0.05 -0.02 -0.01 0.28 -0.00 0.64 0.46 0.26 -0.48 0.00 -0.00 0.00 -0.03 0.02 0.02 -0.01 -0.01 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 0.03 0.02 -0.03 -0.04 0.01 -0.02 0.54 -0.39 -0.26 0.14 0.22 0.65 0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.07 0.32 0.01 0.64 -0.48 -0.26 0.43 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.06 -0.54 0.38 0.22 0.18 0.20 0.66 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 118.95885 728.55069 833.19489 0.99997 6.3E-4 0.00721 -7.1E-4 0.99994 0.01127 -0.00721 -0.01128 0.99991 asymmetric 1 0.72810 0.11889 0.10395 15.17114 2.47717 2.16605 182475.3 63.03 117.71 197.20 260.12 274.30 292.57 319.39 356.02 366.42 723.05 864.08 885.32 2286.09 2299.37 2339.76 5098.81 5170.36 5436.84 5439.48 5551.42 5552.09 0.069501 0.078380 0.079325 0.037030 -229.358968 -229.350088 -229.349144 -229.391439 49.184 26.133 89.017 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.782 47.407 20.171 25.351 1 0.595 1.980 5.079 2 0.600 1.962 3.847 3 0.614 1.916 2.844 4 0.630 1.866 2.320 5 0.634 1.853 2.221 6 0.639 1.835 2.103 7 0.648 1.808 1.943 8 0.661 1.767 1.749 9 0.665 1.755 1.698 10 0.858 1.244 0.652 11 0.959 1.031 0.449 12 0.975 0.999 0.424 0.927710e-17 -17.032588 -39.218983 0.862379e+15 14.935698 34.390716 0.617786e-29 -29.209162 -67.256581 1 0.472169e+01 0.674097 1.552167 2 0.251645e+01 0.400788 0.922849 3 0.148468e+01 0.171633 0.395199 4 0.111063e+01 0.045568 0.104925 5 0.104953e+01 0.020994 0.048340 6 0.979309e+00 -0.009080 -0.020908 7 0.890298e+00 -0.050464 -0.116199 8 0.789705e+00 -0.102535 -0.236096 9 0.764639e+00 -0.116544 -0.268352 10 0.326301e+00 -0.486382 -1.119936 11 0.248488e+00 -0.604695 -1.392363 12 0.238832e+00 -0.621907 -1.431994 0.574281e+03 2.759124 6.353119 1 0.524809e+01 0.720001 1.657864 2 0.306564e+01 0.486521 1.120257 3 0.206661e+01 0.315259 0.725911 4 0.171799e+01 0.235020 0.541153 5 0.166254e+01 0.220773 0.508349 6 0.159957e+01 0.204002 0.469733 7 0.152109e+01 0.182156 0.419429 8 0.143468e+01 0.156756 0.360945 9 0.141360e+01 0.150328 0.346142 10 0.109705e+01 0.040228 0.092627 11 0.105834e+01 0.024626 0.056704 12 0.105411e+01 0.022887 0.052699 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.961938e+05 4.983147 11.474120 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2040 -1.7648 -0.6406 1.8885 6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993 19.3039 -14.8916 -4.4123 0.2536 3.8450 1.0993 2.6274 -7.6559 -0.6567 -2.2158 4.0167 -3.4460 2.6776 -3.8261 -1.0316 -7.5126 -168.6801 -111.1826 -20.8709 -4.8027 13.5143 2.9001 1.7042 7.2906 1.2245 -103.2024 -51.5574 -20.1162 6.1744 6.6860 0.1537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4284687 3.595E-10 1.319E-5 0.0695012 0.0783805 -229.3500883 -229.3491441 -229.3914387 -1.278531,4.7618799,-3.4833489,-12.5239947,0.8632887,-1.6482229 C01 [X(H6O3)] -0.5711439 -0.3707 0.2973196 -1.0185155 -0.017481 0.05254 -0.0230827 -0.6349005 -0.02519 0.0532445 -0.0249028 -0.7417469 0.4151313 0.0444145 -0.0347777 0.0615694 0.3366415 0.0557565 -0.0171035 0.0150089 0.3766072 0.4197096 0.0515529 -0.0005942 0.0447302 0.3068705 -0.0380552 -0.0203473 0.0031145 0.3999156 -0.6777948 -0.0902527 0.0348838 -0.0832771 -0.99328 -0.0829305 0.0357616 -0.0813763 -0.7216644 0.329277 0.0574857 0.0137735 0.0690954 0.3934823 0.0139195 -0.0227051 0.0394984 0.4034689 0.3827103 0.0630488 -0.046236 0.0400402 0.3883535 0.0621346 -0.0106104 0.0394474 0.3551267 -0.9540576 0.2030299 0.0039155 0.2021487 -1.0506102 -0.0118304 0.0052795 -0.0137686 -0.978198 0.3458758 -0.136318 0.000356 -0.0757613 0.8353799 0.0092225 0.0014913 0.0100415 0.4512309 0.7576637 -0.1754801 -0.0238608 -0.2354627 0.4180629 0.016973 -0.0250105 0.0129369 0.45526 29.4783489|-1.8488955|30.182243|-0.3920483|0.2431084|28.3667034 0.000004880 -0.000010010 -0.000020716 -0.000021742 0.000007332 0.000010944 0.000016008 0.000005210 0.000002876 0.000009954 -0.000012320 -0.000026858 -0.000008470 -0.000020501 0.000006670 0.000004167 0.000026794 0.000014371 -0.000010313 -0.000009287 -0.000007105 -0.000005906 0.000011983 0.000012167 0.000011423 0.000000798 0.000007651 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8696,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8697,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #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 3Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 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 105 A 102 A 102 156 105 15 15 75.8531725166 9 9 9 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) -0.0039251860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965943 0.000000 0.965934 1.528260 0.000000 4.592662 5.081521 5.308520 0.000000 5.384675 5.815701 6.088335 0.965980 0.000000 4.910189 5.532035 5.535019 0.965854 1.527644 0.000000 2.839736 3.302810 3.288428 2.839355 3.280499 3.298894 0.000000 3.255036 3.753074 3.850288 1.863909 2.368773 2.373323 0.975907 0.000000 1.864311 2.379207 2.374837 3.256537 3.884088 3.673208 0.975825 1.551497 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2922,-.5419,-.017;2.7205,-.5268,.8487;2.9526,-.1789,-.6213;-2.2997,-.5342,.0621;-3.0524,-.012,.3685;-2.5426,-.8074,-.8319;-.0018,1.1318,-.0153;-.7776,.5401,.0058;.7738,.5397,-.0078; 15.1711389 2.4771663 2.1660493 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= 102 RedAO= T EigKep= 1.30D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428468715101 -229.428468715 1 2.286183049559e+02 -6.947709397202e+02 1.608696117223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1401753671 LenY= 1401742205 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. PT18.400S Mon Apr 24 14:10:02 2023 -19.13652 -19.13649 -19.10396 -1.02487 -1.02340 -0.98978 -0.53782 -0.53774 -0.51920 -0.42387 -0.40614 -0.37725 -0.33212 -0.33039 -0.30878 0.02100 0.04287 0.09883 0.11151 0.11380 0.12793 0.13291 0.15123 0.16973 0.18243 0.19083 0.20930 0.21362 0.22262 0.25686 0.26752 0.30345 0.34757 0.48745 0.49328 0.50839 0.51667 0.59008 0.61649 0.91816 0.93359 0.95042 0.97155 1.00495 1.01595 1.02536 1.03090 1.07957 1.19487 1.23467 1.26603 1.27587 1.27999 1.30539 1.33780 1.35493 1.39854 1.50621 1.56338 1.62339 1.68372 1.69379 1.78224 1.96837 1.97033 2.08617 2.09133 2.19556 2.25379 2.49730 2.50498 2.56202 2.56331 2.61602 2.74058 3.07989 3.08378 3.10056 3.12006 3.13114 3.16135 3.28972 3.30102 3.33694 3.66662 3.66862 3.70532 3.86031 3.86757 3.92456 4.94899 4.96321 4.97610 5.30274 5.36202 5.39017 5.59119 5.59212 5.74445 49.83894 49.85560 49.90521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.639765 0.322114 0.320989 -0.638731 0.320183 0.321975 -0.806356 0.400080 0.399511 -0.00000 0.2040 -1.7648 -0.6406 1.8885 6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993 19.3039 -14.8916 -4.4123 0.2536 3.8450 1.0993 2.6274 -7.6559 -0.6567 -2.2158 4.0167 -3.4460 2.6776 -3.8261 -1.0316 -7.5126 -168.6801 -111.1826 -20.8709 -4.8027 13.5143 2.9001 1.7042 7.2906 1.2245 -103.2024 -51.5574 -20.1162 6.1744 6.6860 0.1537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 24-Apr-2023 0 Wavefunction 3Agua-solo CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4284687 RMSD=1.667e-10 Dipole=-0.5711439,-0.3707,0.2973196 Quadrupole=-1.278531,4.7618799,-3.4833489,-12.5239948,0.8632887,-1.648223 PG=C01 [X(H6O3)] 0 -1.7581063722 1.5174911053 0.1511139235 0 -2.0830346521 1.8696495536 -0.6876070447 0 -1.8330384089 2.2554256046 0.7698762245 0 1.0827825956 -2.0745031828 -0.194535234 0 1.9310534189 -2.3371007441 -0.5747947234 0 1.0937326517 -2.4419532488 0.6986248735 0 0.9687540233 0.7603957025 -0.083707752 0 0.9848100575 -0.2148966131 -0.1144050081 0 0.025666266 1.0001971782 -0.0108075138 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8697,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #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 3Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 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 105 A 102 A 102 156 105 15 15 75.8531725166 9 9 9 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) -0.0039251860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965943 0.000000 0.965934 1.528260 0.000000 4.592662 5.081521 5.308520 0.000000 5.384675 5.815701 6.088335 0.965980 0.000000 4.910189 5.532035 5.535019 0.965854 1.527644 0.000000 2.839736 3.302810 3.288428 2.839355 3.280499 3.298894 0.000000 3.255036 3.753074 3.850288 1.863909 2.368773 2.373323 0.975907 0.000000 1.864311 2.379207 2.374837 3.256537 3.884088 3.673208 0.975825 1.551497 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2922,-.5419,-.017;2.7205,-.5268,.8487;2.9526,-.1789,-.6213;-2.2997,-.5342,.0621;-3.0524,-.012,.3685;-2.5426,-.8074,-.8319;-.0018,1.1318,-.0153;-.7776,.5401,.0058;.7738,.5397,-.0078; 15.1711389 2.4771663 2.1660493 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= 102 RedAO= T EigKep= 1.30D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428468715101 -229.428468715 1 2.286183049559e+02 -6.947709397202e+02 1.608696117223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1401753671 LenY= 1401742205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.9057 156.83 0.0481 0.000 15 16 0.70009 -229.137939291 2 Singlet-A 8.3523 148.44 0.0727 0.000 13 17 -0.30687 14 16 0.63193 3 Singlet-A 8.4138 147.36 0.1488 0.000 13 16 0.61164 14 17 -0.33555 4 Singlet-A 8.6939 142.61 0.0011 0.000 15 17 0.69839 5 Singlet-A 9.2477 134.07 0.0003 0.000 12 16 0.16157 13 16 0.33842 14 17 0.58584 6 Singlet-A 9.3199 133.03 0.0008 0.000 13 17 0.62207 14 16 0.31117 7 Singlet-A 9.7647 126.97 0.0132 0.000 11 17 0.10363 12 16 0.67074 14 17 -0.16024 8 Singlet-A 9.9552 124.54 0.0554 0.000 15 18 0.67974 15 20 -0.13891 9 Singlet-A 10.2655 120.78 0.2293 0.000 10 17 -0.14239 11 16 0.47272 12 17 0.48703 14 18 -0.10925 10 Singlet-A 10.4633 118.49 0.0101 0.000 13 19 -0.11559 14 19 0.10531 15 18 0.14453 15 19 -0.35267 15 20 0.54740 11 Singlet-A 10.5361 117.68 0.0005 0.000 13 19 -0.20178 13 20 0.18382 13 21 -0.24877 14 18 0.10351 14 19 0.43949 14 21 0.10276 15 19 -0.17889 15 20 -0.26683 12 Singlet-A 10.5639 117.37 0.0005 0.000 13 19 0.41216 13 20 0.20597 13 21 -0.10331 13 22 -0.10440 14 20 0.35070 14 21 -0.27974 15 19 -0.14295 13 Singlet-A 10.6030 116.93 0.0064 0.000 13 20 0.20741 14 19 0.21697 15 19 0.53567 15 20 0.27503 14 Singlet-A 10.6729 116.17 0.0428 0.000 10 17 -0.11689 11 16 0.45046 12 17 -0.38817 14 18 0.29483 14 20 0.14848 15 Singlet-A 10.7955 114.85 0.0007 0.000 10 16 -0.34354 11 17 0.33489 13 18 0.45866 16 Singlet-A 10.8281 114.50 0.0219 0.000 10 16 -0.17772 11 16 -0.17400 11 17 0.13372 12 17 0.30561 14 18 0.48443 14 20 0.20376 17 Singlet-A 10.8361 114.42 0.0573 0.000 10 16 0.35452 11 17 -0.22941 13 18 0.42513 13 20 0.19752 14 18 0.19325 18 Singlet-A 10.9472 113.26 0.0021 0.000 15 21 -0.39386 15 22 0.54389 15 23 0.10784 19 Singlet-A 11.0570 112.13 0.0066 0.000 13 20 0.10920 15 20 -0.11853 15 21 0.55393 15 22 0.36897 20 Singlet-A 11.1086 111.61 0.0043 0.000 13 19 -0.28265 13 22 -0.12826 14 18 -0.26916 14 19 -0.16005 14 20 0.44794 14 21 0.24314 PT215.600S Mon Apr 24 14:10:29 2023 -19.13652 -19.13649 -19.10396 -1.02487 -1.02340 -0.98978 -0.53782 -0.53774 -0.51920 -0.42387 -0.40614 -0.37725 -0.33212 -0.33039 -0.30878 0.02100 0.04287 0.09883 0.11151 0.11380 0.12793 0.13291 0.15123 0.16973 0.18243 0.19083 0.20930 0.21362 0.22262 0.25686 0.26752 0.30345 0.34757 0.48745 0.49328 0.50839 0.51667 0.59008 0.61649 0.91816 0.93359 0.95042 0.97155 1.00495 1.01595 1.02536 1.03090 1.07957 1.19487 1.23467 1.26603 1.27587 1.27999 1.30539 1.33780 1.35493 1.39854 1.50621 1.56338 1.62339 1.68372 1.69379 1.78224 1.96837 1.97033 2.08617 2.09133 2.19556 2.25379 2.49730 2.50498 2.56202 2.56331 2.61602 2.74058 3.07989 3.08378 3.10056 3.12006 3.13114 3.16135 3.28972 3.30102 3.33694 3.66662 3.66862 3.70532 3.86031 3.86757 3.92456 4.94899 4.96321 4.97610 5.30274 5.36202 5.39017 5.59119 5.59212 5.74445 49.83894 49.85560 49.90521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.639765 0.322114 0.320989 -0.638731 0.320183 0.321975 -0.806356 0.400080 0.399511 -0.00000 0.2040 -1.7648 -0.6406 1.8885 6.0793 -28.1161 -17.6368 0.2536 3.8450 1.0993 19.3039 -14.8916 -4.4123 0.2536 3.8450 1.0993 2.6274 -7.6559 -0.6567 -2.2158 4.0167 -3.4460 2.6776 -3.8261 -1.0316 -7.5126 -168.6801 -111.1826 -20.8709 -4.8027 13.5143 2.9001 1.7042 7.2906 1.2245 -103.2024 -51.5574 -20.1162 6.1744 6.6860 0.1537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 24-Apr-2023 0 Electronic spectrum 3Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4284687 RMSD=1.667e-10 PG=C01 [X(H6O3)] 0 -1.7581063722 1.5174911053 0.1511139235 0 -2.0830346521 1.8696495536 -0.6876070447 0 -1.8330384089 2.2554256046 0.7698762245 0 1.0827825956 -2.0745031828 -0.194535234 0 1.9310534189 -2.3371007441 -0.5747947234 0 1.0937326517 -2.4419532488 0.6986248735 0 0.9687540233 0.7603957025 -0.083707752 0 0.9848100575 -0.2148966131 -0.1144050081 0 0.025666266 1.0001971782 -0.0108075138 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.7581,1.5175,.1511;-2.083,1.8697,-.6876;-1.833,2.2554,.7699;1.0828,-2.0745,-.1945;1.9311,-2.3371,-.5748;1.0937,-2.442,.6986;.9688,.7604,-.0837;.9848,-.2149,-.1144;.0257,1.0002,-.0108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #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 3Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 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 189 A 171 A 171 240 189 15 15 75.8531725166 9 9 9 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) -0.0039251860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965943 0.000000 0.965934 1.528260 0.000000 4.592662 5.081521 5.308520 0.000000 5.384675 5.815701 6.088335 0.965980 0.000000 4.910189 5.532035 5.535019 0.965854 1.527644 0.000000 2.839736 3.302810 3.288428 2.839355 3.280499 3.298894 0.000000 3.255036 3.753074 3.850288 1.863909 2.368773 2.373323 0.975907 0.000000 1.864311 2.379207 2.374837 3.256537 3.884088 3.673208 0.975825 1.551497 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2922,-.5419,-.017;2.7205,-.5268,.8487;2.9526,-.1789,-.6213;-2.2997,-.5342,.0621;-3.0524,-.012,.3685;-2.5426,-.8074,-.8319;-.0018,1.1318,-.0153;-.7776,.5401,.0058;.7738,.5397,-.0078; 15.1711389 2.4771663 2.1660493 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= 171 RedAO= T EigKep= 7.11D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.430812768741 -229.436753037413 -0.005940268673 -229.436785600635 -0.000032563222 -229.436792181728 -0.000006581093 -229.436796415593 -0.000004233865 -229.436796442717 -0.000000027123 -229.436796442699 0.000000000018 -229.436796442870 -0.000000000171 -229.436796443 8 2.286006212861e+02 -6.947923240174e+02 1.609003519617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1307362079 LenY= 1307325917 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. PT64.599S Mon Apr 24 14:10:39 2023 -19.13623 -19.13619 -19.10405 -1.02378 -1.02230 -0.98869 -0.53665 -0.53657 -0.51810 -0.42416 -0.40643 -0.37780 -0.33253 -0.33076 -0.30937 0.02016 0.04196 0.09660 0.10894 0.11194 0.12620 0.13214 0.15062 0.16931 0.18147 0.18999 0.20740 0.21152 0.22004 0.25569 0.26596 0.29779 0.33878 0.47493 0.47707 0.49543 0.50134 0.54450 0.55693 0.57633 0.60442 0.60978 0.63693 0.72062 0.72801 0.73782 0.77842 0.80284 0.80656 0.82357 0.85721 0.87925 0.91338 0.96108 0.96761 0.98803 0.99960 1.00583 1.01517 1.02756 1.07163 1.10109 1.10767 1.13484 1.15247 1.17525 1.18317 1.20172 1.27838 1.29445 1.36533 1.42976 1.44537 1.44971 1.49407 1.56521 1.56795 1.58431 1.59229 1.69145 1.69619 1.84275 2.12096 2.13280 2.64849 2.67993 2.68506 2.69003 2.76602 2.77650 3.03715 3.07994 3.08247 3.10786 3.15444 3.21155 3.24437 3.28610 3.28817 3.34716 3.35527 3.45495 3.46888 3.49593 3.50052 3.65736 3.65850 3.85494 3.97663 3.99030 4.00575 4.01581 4.13094 4.18153 4.21744 4.22304 4.35450 4.55869 4.55910 4.69812 4.76195 4.76360 4.84538 5.00786 5.03015 5.04447 5.06889 5.09168 5.09469 5.18750 5.21677 5.21739 5.25723 5.32432 5.35824 5.36593 5.42619 5.43810 5.46607 5.58338 5.58685 5.59551 5.65174 5.66385 5.72017 5.72092 5.85840 6.87492 6.91415 6.98811 6.98952 7.05450 7.05780 14.33031 14.35419 14.36447 14.36700 14.37077 14.37812 14.39614 14.41174 14.42048 14.63586 14.64276 14.66036 15.07090 15.07197 15.08850 49.94523 49.95041 50.01067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.608458 0.302536 0.302179 -0.608871 0.302217 0.302904 -0.865131 0.436471 0.436154 0.00000 0.1930 -1.7164 -0.6040 1.8298 5.2319 -27.5303 -17.5944 0.2249 3.6186 1.0630 18.5295 -14.2327 -4.2968 0.2249 3.6186 1.0630 2.4581 -6.9269 -0.6283 -2.1900 4.0571 -3.2373 2.6695 -3.7922 -1.0149 -7.3828 -180.3747 -108.2713 -20.7579 -4.9944 11.9265 2.8226 1.6271 7.1980 1.1706 -103.0608 -51.4429 -19.7476 6.0471 6.4876 0.2099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 24-Apr-2023 0 Single Point 3Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4367964 RMSD=9.067e-09 Dipole=-0.5547945,-0.3621451,0.2815798 Quadrupole=-1.1925804,4.5744538,-3.3818734,-11.9989928,0.7843034,-1.5450074 PG=C01 [X(H6O3)] 0 -1.7581063722 1.5174911053 0.1511139235 0 -2.0830346521 1.8696495536 -0.6876070447 0 -1.8330384089 2.2554256046 0.7698762245 0 1.0827825956 -2.0745031828 -0.194535234 0 1.9310534189 -2.3371007441 -0.5747947234 0 1.0937326517 -2.4419532488 0.6986248735 0 0.9687540233 0.7603957025 -0.083707752 0 0.9848100575 -0.2148966131 -0.1144050081 0 0.025666266 1.0001971782 -0.0108075138