Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-solo CONF13 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.128,1.2575,-2.328;.6583,1.2684,-1.7548;-.5111,.3814,-2.1477;-.7144,.7414,1.4615;-1.2809,-2.0487,-1.7969;.7577,-2.4688,2.0485;1.283,-1.8587,2.5756;-1.43,-.9365,1.3094;-1.3698,-1.0889,.3401;-.0776,-1.9871,1.8884;-2.3432,-1.1226,1.5513;-.2484,1.5976,1.415;-.7586,2.1105,.7541;-.888,-1.3001,-1.3368;.0423,-1.5678,-1.13;-1.5661,2.8946,-.6599;-1.1057,2.3315,-1.3209;-1.1272,3.7479,-.7272;1.786,.9635,-.2375;2.5641,1.4847,-.0179;1.0972,1.2063,.4297;1.6378,-1.7931,-.526;1.4077,-2.1059,.3718;1.8275,-.8424,-.4024; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083827/Gau-26171.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083827/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #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 8h2O-solo CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -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 R24 R25 R26 R27 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 12 13 14 15 16 16 19 19 19 22 22 2 3 17 19 14 8 12 14 7 10 23 9 10 11 14 13 21 16 15 22 17 18 20 21 24 23 24 0.9731 0.9731 1.7674 1.9149 1.9044 1.8305 0.9758 0.9625 0.9623 0.9774 1.8346 0.9831 1.8078 0.9628 1.7575 0.9798 1.7131 1.8074 0.9899 1.7208 0.9828 0.9619 0.9619 0.9892 1.8139 0.9782 0.9773 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 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 2 2 3 1 1 7 7 10 4 4 4 9 9 10 4 4 13 3 3 3 5 5 9 13 13 17 2 2 2 20 20 21 15 15 23 1 1 1 2 3 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 3 17 17 19 14 10 23 23 9 10 11 10 11 11 13 21 21 5 9 15 9 15 15 17 18 18 20 21 24 21 24 24 23 24 24 102.6535 96.0041 102.9283 160.1831 162.1323 104.11 100.4755 93.1849 101.5431 102.3323 121.811 100.3626 106.015 121.1122 104.0522 101.6581 98.0826 124.3321 110.7566 98.1519 115.9503 105.8486 95.2117 93.915 103.633 104.3275 124.8192 94.8916 95.7348 106.038 122.8004 108.7604 98.3867 95.5633 103.9278 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 8 6 12 14 1 12 6 19 8 8 6 12 14 1 12 6 19 4 9 10 13 15 17 21 23 24 4 9 10 13 15 17 21 23 24 12 14 8 16 22 16 19 22 22 12 14 8 16 22 16 19 22 22 1 13 15 2 1 4 1 4 3 1 13 15 2 1 4 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0908 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 175.4332 169.7609 171.1117 175.5032 173.2413 172.4678 170.5235 168.7894 184.9127 168.0293 186.5088 178.0289 168.7675 175.855 181.7224 182.4946 186.1586 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 17 2 17 2 2 3 3 1 1 1 1 1 1 7 7 7 23 23 23 7 7 10 10 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 21 21 4 4 4 13 13 13 3 3 5 5 9 9 2 2 20 20 21 21 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 2 2 3 3 16 16 16 16 19 19 19 14 14 14 8 8 8 8 8 8 22 22 22 22 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 19 19 14 14 13 18 13 18 20 21 24 5 9 15 4 9 11 4 9 11 15 24 15 24 13 21 13 21 13 21 3 5 15 3 5 15 3 5 15 17 18 17 18 2 20 24 2 20 24 23 24 23 24 23 24 15 23 15 23 15 23 -36.9254 67.7995 14.7557 -84.5398 -35.163 68.6562 68.6062 172.4254 -157.4226 -44.0143 65.437 -158.4227 55.9342 -42.8332 23.3966 126.5894 -117.8612 -76.394 26.7988 142.3482 -127.9734 -31.6465 -23.6374 72.6895 52.429 -47.3337 154.9463 55.1836 -63.9331 -163.6958 -17.1509 -169.1787 81.922 -120.258 87.7143 -21.1851 112.4771 -39.5507 -148.45 -75.1725 179.8263 27.4466 -77.5546 83.9035 -148.5607 -12.1951 -21.6122 105.9236 -117.7108 135.7555 31.4377 -93.1348 162.5475 24.9317 -79.3861 -32.3642 -130.386 -171.0898 90.8885 63.4671 -34.5547 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|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 280 A 272 A 416 280 496.9064130630 24 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= 272 RedAO= T EigKep= 2.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00181 0.00295 0.00370 0.00419 0.00484 0.00620 0.00688 0.00788 0.00894 0.01130 0.01328 0.01503 0.01868 0.02868 0.03130 0.03270 0.03435 0.03758 0.04021 0.04156 0.04308 0.04530 0.04783 0.04983 0.05006 0.05087 0.05293 0.05396 0.05526 0.05703 0.05924 0.06105 0.06178 0.06312 0.06412 0.06567 0.06607 0.06904 0.07066 0.07128 0.07262 0.07474 0.08257 0.08475 0.09341 0.09539 0.10307 0.12918 0.16195 0.41046 0.43992 0.46104 0.47877 0.48192 0.48965 0.49126 0.50008 0.50500 0.51113 0.53856 0.54904 0.54956 0.55064 0.55075 0.62031 -5.24362831e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.84711 1.84754 3.37722 3.54210 3.53505 3.45481 1.85044 1.82403 1.82368 1.85382 3.48508 1.85884 3.41230 1.82388 3.39256 1.85321 3.32933 3.47065 1.86927 3.32768 1.86197 1.82360 1.82316 1.86787 3.43933 1.85200 1.85129 1.79932 1.69467 1.81600 2.84687 2.86199 1.83332 1.89663 1.63235 1.80786 1.72607 2.10388 1.79142 1.85717 2.13237 1.81746 1.80142 1.71645 2.15748 1.90839 1.68587 2.07056 1.85344 1.66438 1.63748 1.94712 1.83642 2.21656 1.66567 1.61035 1.85837 2.17151 1.86303 1.73085 1.69692 1.82026 3.02549 3.02448 2.94317 2.96750 3.02868 2.98292 2.96742 2.99171 2.98076 3.18964 2.87903 3.18410 3.08030 2.93986 3.11828 3.20446 3.24133 3.23990 -0.75005 1.10466 0.23019 -1.53072 -0.59690 1.35913 1.22779 -3.09937 -2.66785 -0.65429 1.21427 -2.69349 1.01565 -0.69588 0.59905 2.43578 -1.79403 -1.29213 0.54461 2.59798 -2.34821 -0.63592 -0.49779 1.21450 0.90997 -0.84904 2.73949 0.98048 -1.14762 -2.90663 -0.29931 -2.97639 1.39391 -2.04044 1.56566 -0.34723 1.96568 -0.71140 -2.62429 -1.33502 3.08613 0.48205 -1.37999 1.39371 -2.61636 -0.21438 -0.45092 1.82220 -2.05900 2.32783 0.49640 -1.70076 2.75100 0.41932 -1.41211 -0.52083 -2.25861 -2.95562 1.58979 1.14632 -0.59146 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00012 -0.00039 0.00007 -0.00031 0.00001 -0.00001 -0.00001 0.00001 -0.00028 -0.00001 -0.00026 -0.00001 -0.00004 -0.00002 0.00009 0.00009 -0.00005 0.00028 -0.00001 -0.00001 -0.00001 -0.00002 0.00011 0.00001 -0.00002 -0.00002 0.00023 0.00018 0.00005 -0.00007 -0.00003 -0.00015 0.00005 0.00004 -0.00013 -0.00018 0.00002 -0.00000 0.00026 0.00006 -0.00007 0.00010 0.00003 -0.00005 -0.00003 -0.00002 0.00003 0.00006 0.00009 -0.00034 -0.00001 0.00001 -0.00001 -0.00011 -0.00003 0.00007 0.00007 0.00001 0.00004 -0.00007 0.00020 -0.00015 0.00004 -0.00020 -0.00002 -0.00026 -0.00003 -0.00008 -0.00001 0.00012 0.00007 -0.00001 0.00015 -0.00015 0.00005 -0.00007 -0.00024 0.00021 -0.00100 -0.00074 -0.00044 -0.00073 -0.00016 -0.00054 -0.00012 -0.00049 0.00115 0.00111 0.00116 0.00041 0.00048 0.00044 -0.00042 -0.00040 -0.00024 -0.00029 -0.00026 -0.00010 0.00027 0.00032 0.00024 0.00029 0.00007 -0.00007 0.00007 -0.00008 0.00008 -0.00006 0.00018 0.00028 0.00017 0.00030 0.00041 0.00030 -0.00008 0.00002 -0.00009 0.00015 0.00020 0.00009 0.00013 -0.00015 -0.00018 -0.00003 -0.00023 -0.00026 -0.00011 -0.00025 -0.00018 -0.00019 -0.00011 -0.00020 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00005 -0.00000 -0.00015 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00007 0.00001 0.00000 -0.00014 0.00007 -0.00013 0.00010 0.00007 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00010 0.00018 -0.00001 -0.00005 -0.00003 -0.00001 0.00002 0.00009 -0.00010 -0.00005 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 0.00006 -0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00002 -0.00014 0.00017 -0.00008 0.00002 0.00014 0.00010 0.00002 -0.00007 -0.00005 0.00001 -0.00009 -0.00002 -0.00009 -0.00004 -0.00008 0.00005 -0.00007 -0.00012 -0.00012 -0.00026 0.00009 0.00010 0.00027 0.00024 0.00012 0.00010 0.00008 0.00003 0.00004 -0.00009 -0.00012 -0.00009 -0.00018 -0.00014 -0.00004 -0.00015 -0.00011 -0.00000 0.00004 -0.00003 0.00001 -0.00006 -0.00009 -0.00008 0.00010 0.00011 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00002 -0.00011 -0.00008 -0.00002 -0.00011 -0.00008 -0.00008 -0.00005 -0.00008 -0.00005 0.00006 0.00000 -0.00000 0.00008 0.00003 0.00002 0.00000 0.00002 0.00011 0.00014 0.00011 0.00013 0.00012 0.00006 0.00014 0.00009 0.00010 0.00005 0.00001 -0.00001 -0.00015 -0.00039 0.00004 -0.00029 0.00001 -0.00001 -0.00000 0.00002 -0.00033 -0.00001 -0.00041 -0.00000 -0.00003 -0.00002 0.00010 0.00010 -0.00004 0.00032 -0.00001 -0.00001 -0.00001 -0.00001 0.00019 0.00002 -0.00001 -0.00016 0.00030 0.00005 0.00014 0.00000 -0.00006 -0.00018 0.00008 0.00004 -0.00010 -0.00028 0.00021 -0.00001 0.00021 0.00004 -0.00008 0.00013 0.00012 -0.00015 -0.00007 0.00001 0.00003 0.00006 0.00007 -0.00037 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 0.00008 0.00007 0.00008 -0.00004 -0.00009 0.00006 0.00002 -0.00004 -0.00018 0.00012 -0.00016 -0.00001 -0.00015 -0.00006 0.00013 -0.00001 -0.00003 0.00006 -0.00019 -0.00003 -0.00002 -0.00031 0.00009 -0.00112 -0.00101 -0.00035 -0.00063 0.00010 -0.00030 0.00001 -0.00040 0.00124 0.00114 0.00121 0.00032 0.00036 0.00035 -0.00060 -0.00054 -0.00027 -0.00043 -0.00037 -0.00010 0.00032 0.00030 0.00025 0.00023 -0.00002 -0.00016 0.00017 0.00003 0.00008 -0.00005 0.00021 0.00023 0.00015 0.00028 0.00030 0.00022 -0.00011 -0.00009 -0.00017 0.00007 0.00015 0.00000 0.00008 -0.00009 -0.00017 -0.00003 -0.00015 -0.00023 -0.00009 -0.00025 -0.00015 -0.00007 0.00002 -0.00009 0.00000 0.00011 0.00005 0.00014 0.00008 0.00006 0.00001 1.84712 1.84754 3.37707 3.54171 3.53509 3.45452 1.85044 1.82402 1.82367 1.85385 3.48475 1.85883 3.41189 1.82387 3.39254 1.85319 3.32944 3.47075 1.86922 3.32800 1.86196 1.82359 1.82315 1.86786 3.43952 1.85202 1.85128 1.79915 1.69497 1.81605 2.84702 2.86199 1.83326 1.89645 1.63243 1.80791 1.72596 2.10360 1.79163 1.85715 2.13258 1.81750 1.80134 1.71658 2.15761 1.90824 1.68579 2.07057 1.85347 1.66445 1.63755 1.94675 1.83639 2.21652 1.66564 1.61030 1.85833 2.17158 1.86310 1.73093 1.69688 1.82017 3.02555 3.02451 2.94313 2.96732 3.02879 2.98276 2.96741 2.99156 2.98070 3.18977 2.87902 3.18407 3.08036 2.93967 3.11826 3.20444 3.24102 3.23999 -0.75117 1.10365 0.22985 -1.53135 -0.59679 1.35883 1.22779 -3.09977 -2.66661 -0.65314 1.21548 -2.69317 1.01601 -0.69554 0.59845 2.43524 -1.79430 -1.29256 0.54424 2.59788 -2.34789 -0.63562 -0.49754 1.21473 0.90995 -0.84919 2.73966 0.98052 -1.14753 -2.90667 -0.29910 -2.97616 1.39405 -2.04016 1.56596 -0.34701 1.96557 -0.71149 -2.62446 -1.33495 3.08628 0.48206 -1.37991 1.39361 -2.61654 -0.21441 -0.45106 1.82197 -2.05909 2.32758 0.49625 -1.70083 2.75102 0.41923 -1.41211 -0.52072 -2.25856 -2.95548 1.58987 1.14638 -0.59145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001750 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.605906e-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 R24 R25 R26 R27 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 12 13 14 15 16 16 19 19 19 22 22 2 3 17 19 14 8 12 14 7 10 23 9 10 11 14 13 21 16 15 22 17 18 20 21 24 23 24 0.9774 0.9777 1.7871 1.8744 1.8707 1.8282 0.9792 0.9652 0.965 0.981 1.8442 0.9837 1.8057 0.9652 1.7953 0.9807 1.7618 1.8366 0.9892 1.7609 0.9853 0.965 0.9648 0.9884 1.82 0.98 0.9797 -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 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 2 2 3 1 1 7 7 10 4 4 4 9 9 10 4 4 13 3 3 3 5 5 9 13 13 17 2 2 2 20 20 21 15 15 23 1 1 1 2 3 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 3 17 17 19 14 10 23 23 9 10 11 10 11 11 13 21 21 5 9 15 9 15 15 17 18 18 20 21 24 21 24 24 23 24 24 103.0932 97.0975 104.0489 163.1137 163.9799 105.0415 108.669 93.5266 103.5828 98.8965 120.5435 102.641 106.4078 122.1761 104.1328 103.2135 98.3455 123.6147 109.3426 96.5932 118.6344 106.1945 95.3621 93.8209 111.5617 105.219 126.9994 95.4357 92.2662 106.4766 124.4182 106.7435 99.1702 97.2261 104.2932 -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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 8 6 12 14 1 12 6 19 8 8 6 12 14 1 12 6 4 9 10 13 15 17 21 23 24 4 9 10 13 15 17 21 23 12 14 8 16 22 16 19 22 22 12 14 8 16 22 16 19 22 1 13 15 2 1 4 1 4 3 1 13 15 2 1 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.3478 -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 = 0.0 173.2901 168.631 170.0251 173.5303 170.9086 170.0204 171.4126 170.785 182.7527 164.9564 182.4356 176.4881 168.4418 178.6645 183.602 185.7144 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 17 2 17 2 2 3 3 1 1 1 1 1 1 7 7 7 23 23 23 7 7 10 10 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 21 21 4 4 4 13 13 13 3 3 5 5 9 9 2 2 20 20 21 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 2 2 3 3 16 16 16 16 19 19 19 14 14 14 8 8 8 8 8 8 22 22 22 22 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 19 19 14 14 13 18 13 18 20 21 24 5 9 15 4 9 11 4 9 11 15 24 15 24 13 21 13 21 13 21 3 5 15 3 5 15 3 5 15 17 18 17 18 2 20 24 2 20 24 23 24 23 24 23 24 15 23 15 23 15 -42.9748 63.2921 13.189 -87.7036 -34.1997 77.8726 70.347 -177.5807 -152.8564 -37.4878 69.5727 -154.3256 58.1923 -39.8713 34.3228 139.56 -102.7904 -74.0335 31.2037 148.8533 -134.5424 -36.4353 -28.5215 69.5856 52.1375 -48.6462 156.9613 56.1776 -65.7536 -166.5374 -17.1493 -170.5346 79.865 -116.9088 89.7058 -19.8945 112.6251 -40.7602 -150.3606 -76.4909 176.8221 27.6196 -79.0674 79.8535 -149.9065 -12.2829 -25.8356 104.4044 -117.972 133.3749 28.4417 -97.4461 157.6207 24.0253 -80.9079 -29.8414 -129.4088 -169.3446 91.088 65.6794 -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|-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) -0.0225971614 PCM SMD-Coulomb. 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1.1705253 0.7067845 0.6487309 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -1.22582052e-01 7.03200434e-01 -3.61207370e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000862322 0.001947658 -0.002220135 0.003068972 -0.000251791 0.002195379 -0.001500601 -0.003605629 0.000615872 -0.001355200 -0.002827360 0.000624899 -0.001538256 -0.001884639 -0.001525934 0.000970091 -0.002644420 -0.000851317 0.002268080 0.001017675 0.002588399 0.001577430 0.000407853 0.001658537 -0.000465352 -0.000353496 -0.002194325 -0.003061292 0.001860031 -0.000652591 -0.002137365 -0.000153218 0.001141917 0.001202874 0.000995290 0.001792010 -0.001198143 0.001183385 -0.000837293 -0.000233806 0.002487368 -0.000325359 0.000781213 -0.000314304 -0.000166104 -0.002408842 -0.000705539 0.001847747 0.000962084 -0.001285204 -0.002047185 0.000716342 0.003717739 -0.000191197 -0.000250683 -0.001467528 -0.002604760 0.002555762 0.001365654 0.000382795 -0.000390525 0.000550893 0.000989934 0.000843120 -0.001749704 -0.001654025 -0.000043229 -0.001221345 0.001580812 0.000499649 0.002930630 -0.000148078 0.003717739 0.001643952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844464272264 -611.844464697840 -0.000000425577 -611.844464698258 -0.000000000418 -611.844464703060 -0.000000004802 -611.844464703182 -0.000000000122 -611.844464703186 -0.000000000004 -611.844464703 6 6.097353037884e+02 -2.435611722729e+03 7.194737163286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT7291.200S Thu May 4 15:58:25 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.691129 0.347410 0.343508 0.390892 0.344230 -0.690911 0.304790 -0.733808 0.394764 0.387799 0.341007 -0.782627 0.401496 -0.738628 0.397916 -0.746455 0.418366 0.313411 -0.754268 0.341833 0.400765 -0.780235 0.396306 0.393568 -0.00000 -19.13242 -19.12982 -19.12763 -19.12351 -19.12135 -19.11560 -19.11356 -19.11335 -1.02982 -1.02018 -1.01564 -1.01291 -1.00964 -1.00062 -0.99489 -0.99118 -0.54953 -0.53957 -0.53550 -0.53063 -0.52867 -0.52250 -0.52025 -0.51903 -0.43526 -0.42970 -0.40974 -0.40698 -0.39793 -0.39298 -0.38782 -0.37063 -0.33210 -0.32759 -0.32591 -0.32254 -0.32189 -0.31669 -0.31631 -0.31521 0.00611 0.04134 0.05068 0.05513 0.07320 0.09350 0.09913 0.10369 0.10963 0.12986 0.13202 0.14005 0.14782 0.14973 0.15835 0.15933 0.16621 0.17952 0.18785 0.19487 0.19994 0.20401 0.20804 0.21758 0.22291 0.23399 0.23684 0.24294 0.25161 0.25569 0.26065 0.27058 0.27204 0.27513 0.27945 0.28400 0.28735 0.29217 0.30109 0.33178 0.34408 0.38173 0.38933 0.41495 0.46183 0.46648 0.47905 0.49452 0.50799 0.52155 0.53252 0.54465 0.55549 0.56275 0.56864 0.58360 0.59276 0.59761 0.61265 0.62250 0.64039 0.64490 0.66178 0.67131 0.91876 0.93533 0.94803 0.97862 0.98364 0.98877 1.00173 1.01258 1.02151 1.02762 1.03315 1.04673 1.05527 1.05992 1.07151 1.07368 1.08262 1.09377 1.10004 1.10238 1.11734 1.12659 1.13271 1.14156 1.22389 1.24732 1.26447 1.26650 1.27048 1.27915 1.29683 1.30167 1.31317 1.32519 1.33119 1.37105 1.37985 1.39865 1.41038 1.42557 1.43715 1.44441 1.47052 1.48010 1.50064 1.51776 1.52277 1.53873 1.56974 1.59458 1.60746 1.61659 1.62101 1.65386 1.67711 1.68717 1.72585 1.74430 1.76753 1.77506 1.78020 1.79816 1.82452 1.86472 2.02515 2.03100 2.03175 2.05011 2.05636 2.21035 2.24212 2.26527 2.30457 2.30671 2.32336 2.34132 2.35062 2.38556 2.43647 2.44904 2.53123 2.56307 2.56898 2.58464 2.59501 2.67048 2.68876 2.70667 2.71814 2.73141 2.73863 2.74976 2.79048 2.79329 2.82837 2.85782 3.06072 3.07317 3.08523 3.08930 3.10110 3.10701 3.11114 3.12082 3.13191 3.13645 3.14833 3.15476 3.17283 3.17899 3.20466 3.21333 3.29009 3.29273 3.31853 3.32413 3.32917 3.34973 3.36371 3.38939 3.68950 3.69513 3.70004 3.71494 3.72565 3.73525 3.75191 3.76529 3.90005 3.91071 3.91777 3.91973 3.92895 3.94183 3.95522 3.95898 5.00168 5.00842 5.02377 5.03372 5.03721 5.05340 5.06176 5.06902 5.34713 5.36488 5.40832 5.42961 5.43821 5.46157 5.48177 5.50076 5.64340 5.65173 5.65983 5.67891 5.68284 5.70708 5.73103 5.74291 49.87159 49.87943 49.90359 49.91000 49.92888 49.93198 49.95126 49.97515 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.704891 0.352519 0.350895 0.389013 0.344838 -0.714196 0.313138 -0.713674 0.376866 0.392956 0.342738 -0.771902 0.393743 -0.726197 0.386347 -0.746838 0.408967 0.318890 -0.744931 0.348957 0.387295 -0.769442 0.395025 0.389884 -0.00000 -1.10781606e-01 8.19902984e-01 -2.89147473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2816 2.0840 -0.0735 2.1042 -65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919 -10.3062 -8.2687 18.5748 -5.7614 9.5208 -3.2919 66.9052 25.0054 -3.8427 -17.3492 21.6253 34.1402 -19.1582 -13.1379 -19.2783 -10.5072 -1326.0503 -664.0408 -287.4083 25.0630 62.4157 -44.7208 -41.5944 45.7358 -20.6616 -372.8306 -257.9365 -141.0544 37.8682 30.3444 -26.4089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8444647 4.404E-9 1.358E-5 5.0349822,-0.7919833,-4.2429989,13.7559803,2.1864937,1.4331122 C01 [X(H16O8)] -0.4240236 0.0773749 0.7068003 0.000006239 0.000056267 -0.000026573 0.000000769 -0.000045938 0.000009799 0.000024831 -0.000006795 0.000028537 -0.000012366 0.000004680 0.000002000 0.000005062 0.000000947 0.000001202 -0.000002051 -0.000013151 -0.000009846 -0.000010974 0.000004284 0.000002036 0.000024765 -0.000019871 -0.000010401 -0.000012535 0.000014960 -0.000007686 -0.000027582 0.000013553 0.000010022 -0.000008384 0.000009479 -0.000005698 0.000001193 -0.000003430 -0.000008669 -0.000003718 0.000005996 0.000001070 -0.000012798 -0.000011713 -0.000013979 0.000014730 0.000008226 -0.000008604 0.000003682 -0.000008094 -0.000002181 -0.000000829 0.000002739 -0.000004233 0.000011600 0.000000960 -0.000001292 0.000005638 -0.000003679 0.000003269 0.000001133 -0.000000290 0.000006335 -0.000002357 0.000002317 0.000007650 -0.000012118 -0.000011559 -0.000003844 0.000004327 -0.000004665 0.000017585 0.000001742 0.000004776 0.000013501 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-solo CONF13 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; Optimization 8h2O-solo CONF13 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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/8H2O/8h2O-solo/water/CONF13/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 R24 R25 R26 R27 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 12 13 14 15 16 16 19 19 19 22 22 2 3 17 19 14 8 12 14 7 10 23 9 10 11 14 13 21 16 15 22 17 18 20 21 24 23 24 0.9774 0.9777 1.7871 1.8744 1.8707 1.8282 0.9792 0.9652 0.965 0.981 1.8442 0.9837 1.8057 0.9652 1.7953 0.9807 1.7618 1.8366 0.9892 1.7609 0.9853 0.965 0.9648 0.9884 1.82 0.98 0.9797 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 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 2 2 3 1 1 7 7 10 4 4 4 9 9 10 4 4 13 3 3 3 5 5 9 13 13 17 2 2 2 20 20 21 15 15 23 1 1 1 2 3 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 3 17 17 19 14 10 23 23 9 10 11 10 11 11 13 21 21 5 9 15 9 15 15 17 18 18 20 21 24 21 24 24 23 24 24 103.0932 97.0975 104.0489 163.1137 163.9799 105.0415 108.669 93.5266 103.5828 98.8965 120.5435 102.641 106.4078 122.1761 104.1328 103.2135 98.3455 123.6147 109.3426 96.5932 118.6344 106.1945 95.3621 93.8209 111.5617 105.219 126.9994 95.4357 92.2662 106.4766 124.4182 106.7435 99.1702 97.2261 104.2932 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 8 6 12 14 1 12 6 19 8 8 6 12 14 1 12 6 19 4 9 10 13 15 17 21 23 24 4 9 10 13 15 17 21 23 24 12 14 8 16 22 16 19 22 22 12 14 8 16 22 16 19 22 22 1 13 15 2 1 4 1 4 3 1 13 15 2 1 4 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3478 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 173.2901 168.631 170.0251 173.5303 170.9086 170.0204 171.4126 170.785 182.7527 164.9564 182.4356 176.4881 168.4418 178.6645 183.602 185.7144 185.6324 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 17 2 17 2 2 3 3 1 1 1 1 1 1 7 7 7 23 23 23 7 7 10 10 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 21 21 4 4 4 13 13 13 3 3 5 5 9 9 2 2 20 20 21 21 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 2 2 3 3 16 16 16 16 19 19 19 14 14 14 8 8 8 8 8 8 22 22 22 22 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 19 19 14 14 13 18 13 18 20 21 24 5 9 15 4 9 11 4 9 11 15 24 15 24 13 21 13 21 13 21 3 5 15 3 5 15 3 5 15 17 18 17 18 2 20 24 2 20 24 23 24 23 24 23 24 15 23 15 23 15 23 -42.9748 63.2921 13.189 -87.7036 -34.1997 77.8726 70.347 -177.5807 -152.8564 -37.4878 69.5727 -154.3256 58.1923 -39.8713 34.3228 139.56 -102.7904 -74.0335 31.2037 148.8533 -134.5424 -36.4353 -28.5215 69.5856 52.1375 -48.6462 156.9613 56.1776 -65.7536 -166.5374 -17.1493 -170.5346 79.865 -116.9088 89.7058 -19.8945 112.6251 -40.7602 -150.3606 -76.4909 176.8221 27.6196 -79.0674 79.8535 -149.9065 -12.2829 -25.8356 104.4044 -117.972 133.3749 28.4417 -97.4461 157.6207 24.0253 -80.9079 -29.8414 -129.4088 -169.3446 91.088 65.6794 -33.888 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|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. 0.00026 0.00032 0.00063 0.00077 0.00092 0.00123 0.00154 0.00169 0.00277 0.00298 0.00379 0.00391 0.00438 0.00447 0.00527 0.00599 0.00602 0.00719 0.00748 0.00794 0.00808 0.00882 0.00892 0.00988 0.01038 0.01075 0.01091 0.01166 0.01218 0.01259 0.01271 0.01326 0.01334 0.01479 0.01489 0.01608 0.01624 0.01705 0.01858 0.01893 0.01927 0.02022 0.03982 0.04267 0.04513 0.04613 0.04861 0.05033 0.06151 0.06208 0.35958 0.38291 0.40799 0.43084 0.43332 0.43856 0.44243 0.45404 0.45564 0.45917 0.47614 0.52645 0.52704 0.52715 0.52762 0.52802 Angle between quadratic step and forces= 69.29 degrees. 1 2 3 0.00083257 0.00000150 0.00000000 0.00000239 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.84711 1.84754 3.37722 3.54210 3.53505 3.45481 1.85044 1.82403 1.82368 1.85382 3.48508 1.85884 3.41230 1.82388 3.39256 1.85321 3.32933 3.47065 1.86927 3.32768 1.86197 1.82360 1.82316 1.86787 3.43933 1.85200 1.85129 1.79932 1.69467 1.81600 2.84687 2.86199 1.83332 1.89663 1.63235 1.80786 1.72607 2.10388 1.79142 1.85717 2.13237 1.81746 1.80142 1.71645 2.15748 1.90839 1.68587 2.07056 1.85344 1.66438 1.63748 1.94712 1.83642 2.21656 1.66567 1.61035 1.85837 2.17151 1.86303 1.73085 1.69692 1.82026 3.02549 3.02448 2.94317 2.96750 3.02868 2.98292 2.96742 2.99171 2.98076 3.18964 2.87903 3.18410 3.08030 2.93986 3.11828 3.20446 3.24133 3.23990 -0.75005 1.10466 0.23019 -1.53072 -0.59690 1.35913 1.22779 -3.09937 -2.66785 -0.65429 1.21427 -2.69349 1.01565 -0.69588 0.59905 2.43578 -1.79403 -1.29213 0.54461 2.59798 -2.34821 -0.63592 -0.49779 1.21450 0.90997 -0.84904 2.73949 0.98048 -1.14762 -2.90663 -0.29931 -2.97639 1.39391 -2.04044 1.56566 -0.34723 1.96568 -0.71140 -2.62429 -1.33502 3.08613 0.48205 -1.37999 1.39371 -2.61636 -0.21438 -0.45092 1.82220 -2.05900 2.32783 0.49640 -1.70076 2.75100 0.41932 -1.41211 -0.52083 -2.25861 -2.95562 1.58979 1.14632 -0.59146 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00018 -0.00102 0.00050 -0.00036 0.00004 -0.00001 0.00001 0.00005 -0.00021 -0.00001 -0.00092 0.00001 0.00025 0.00001 -0.00024 -0.00021 0.00003 -0.00011 0.00001 0.00001 -0.00000 0.00003 0.00027 0.00003 -0.00002 -0.00040 0.00076 -0.00019 0.00116 -0.00038 -0.00006 -0.00098 -0.00008 0.00036 0.00045 -0.00299 0.00127 -0.00001 0.00140 -0.00011 -0.00050 0.00040 0.00161 -0.00139 -0.00025 -0.00002 0.00001 -0.00037 -0.00008 -0.00078 -0.00005 -0.00192 -0.00023 -0.00038 0.00005 0.00175 0.00054 0.00063 0.00041 -0.00004 -0.00007 0.00095 -0.00060 -0.00026 0.00041 0.00005 -0.00003 -0.00033 -0.00036 -0.00012 -0.00062 0.00027 -0.00039 -0.00010 -0.00013 0.00059 -0.00021 -0.00008 -0.00382 -0.00389 -0.00124 -0.00188 0.00170 0.00084 0.00145 0.00058 0.00400 0.00298 0.00346 0.00124 0.00103 0.00175 -0.00196 -0.00130 0.00058 -0.00077 -0.00011 0.00177 0.00000 0.00055 -0.00024 0.00032 -0.00056 -0.00081 0.00096 0.00071 0.00087 0.00062 0.00030 -0.00066 -0.00019 -0.00038 -0.00134 -0.00087 -0.00275 -0.00371 -0.00325 0.00019 0.00041 -0.00029 -0.00007 -0.00038 -0.00262 0.00008 -0.00027 -0.00251 0.00019 -0.00049 -0.00058 0.00135 0.00126 0.00094 0.00085 0.00083 0.00012 0.00277 0.00206 0.00047 -0.00024 0.00007 0.00000 -0.00018 -0.00102 0.00050 -0.00036 0.00004 -0.00001 0.00001 0.00005 -0.00021 -0.00001 -0.00092 0.00001 0.00025 0.00001 -0.00024 -0.00021 0.00003 -0.00011 0.00001 0.00001 -0.00000 0.00003 0.00027 0.00003 -0.00002 -0.00040 0.00076 -0.00019 0.00115 -0.00038 -0.00006 -0.00098 -0.00008 0.00036 0.00045 -0.00299 0.00127 -0.00001 0.00140 -0.00011 -0.00050 0.00040 0.00162 -0.00139 -0.00025 -0.00002 0.00001 -0.00037 -0.00008 -0.00078 -0.00005 -0.00192 -0.00023 -0.00038 0.00005 0.00175 0.00054 0.00063 0.00041 -0.00004 -0.00007 0.00095 -0.00060 -0.00026 0.00041 0.00005 -0.00003 -0.00033 -0.00036 -0.00012 -0.00062 0.00027 -0.00039 -0.00010 -0.00013 0.00059 -0.00021 -0.00008 -0.00382 -0.00389 -0.00124 -0.00188 0.00170 0.00084 0.00145 0.00058 0.00400 0.00298 0.00346 0.00124 0.00103 0.00175 -0.00196 -0.00130 0.00058 -0.00077 -0.00011 0.00177 0.00000 0.00055 -0.00024 0.00032 -0.00056 -0.00081 0.00096 0.00071 0.00087 0.00062 0.00030 -0.00066 -0.00019 -0.00038 -0.00134 -0.00087 -0.00275 -0.00371 -0.00325 0.00019 0.00041 -0.00029 -0.00007 -0.00038 -0.00262 0.00008 -0.00027 -0.00251 0.00019 -0.00049 -0.00058 0.00135 0.00126 0.00094 0.00085 0.00083 0.00012 0.00277 0.00206 0.00047 -0.00024 1.84718 1.84754 3.37704 3.54108 3.53555 3.45445 1.85048 1.82402 1.82369 1.85388 3.48487 1.85883 3.41138 1.82389 3.39281 1.85322 3.32910 3.47044 1.86929 3.32757 1.86198 1.82360 1.82316 1.86790 3.43960 1.85204 1.85127 1.79892 1.69543 1.81580 2.84803 2.86160 1.83326 1.89565 1.63227 1.80822 1.72651 2.10090 1.79269 1.85716 2.13377 1.81735 1.80092 1.71685 2.15910 1.90700 1.68562 2.07054 1.85345 1.66401 1.63740 1.94634 1.83637 2.21463 1.66544 1.60997 1.85841 2.17326 1.86356 1.73148 1.69733 1.82022 3.02541 3.02544 2.94257 2.96724 3.02909 2.98297 2.96739 2.99139 2.98040 3.18952 2.87841 3.18437 3.07991 2.93977 3.11815 3.20505 3.24112 3.23982 -0.75387 1.10077 0.22895 -1.53260 -0.59520 1.35997 1.22924 -3.09879 -2.66384 -0.65131 1.21773 -2.69225 1.01667 -0.69414 0.59709 2.43448 -1.79345 -1.29290 0.54450 2.59975 -2.34821 -0.63536 -0.49803 1.21481 0.90941 -0.84985 2.74046 0.98119 -1.14675 -2.90601 -0.29901 -2.97705 1.39372 -2.04082 1.56432 -0.34810 1.96293 -0.71511 -2.62753 -1.33483 3.08654 0.48176 -1.38006 1.39333 -2.61899 -0.21430 -0.45118 1.81969 -2.05881 2.32734 0.49583 -1.69941 2.75226 0.42026 -1.41126 -0.52000 -2.25849 -2.95285 1.59184 1.14679 -0.59170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005288 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.315324e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 494.5711719772 24 24 24 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) -0.0222273797 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977448 0.000000 0.977677 1.531086 0.000000 3.824527 3.496912 3.592688 0.000000 3.506727 3.834958 2.535802 4.380565 0.000000 5.752497 5.272458 5.168225 3.531641 4.441572 0.000000 6.087778 5.496886 5.629285 3.533673 5.246463 0.965048 0.000000 4.398400 4.285663 3.765731 1.828208 3.376204 2.773686 3.208276 0.000000 3.748922 3.762481 2.991162 2.270373 2.411534 3.084312 3.682556 0.983654 0.000000 5.251361 4.872638 4.638483 2.761160 3.975260 0.981001 1.544364 1.805712 2.237316 0.000000 5.041969 5.055706 4.379401 2.463185 3.757899 3.425518 3.871696 0.965154 1.560591 2.459323 0.000000 3.740329 3.297902 3.762579 0.979208 5.031940 4.198705 4.046840 2.802403 3.145884 3.554106 3.418733 0.000000 3.264362 3.015002 3.402036 1.545808 4.975635 4.965401 4.925086 3.168022 3.321256 4.251392 3.668342 0.980677 0.000000 2.823298 3.032916 1.870667 3.496787 0.965236 3.968003 4.666731 2.754048 1.795266 3.437840 3.303249 4.096057 4.059668 0.000000 3.029999 2.947721 2.214223 3.550688 1.562920 3.399363 4.078993 2.931414 2.129165 3.079954 3.661442 4.094313 4.240840 0.989173 0.000000 2.764300 3.007243 3.124909 3.151966 5.098489 6.420946 6.544060 4.288879 4.111439 5.660549 4.618534 2.806452 1.836590 4.321316 4.772764 0.000000 1.787147 2.140321 2.235629 3.238063 4.441804 6.143877 6.346254 4.208859 3.838956 5.452727 4.665536 2.977685 2.141279 3.674444 4.086923 0.985311 0.000000 3.202412 3.366302 3.775512 3.853416 5.947368 7.157157 7.198943 5.169072 5.026027 6.445217 5.526667 3.307848 2.367903 5.161635 5.543640 0.965007 1.549606 0.000000 2.824009 1.874397 3.065884 3.082407 4.683607 4.325314 4.270161 4.147261 3.961235 4.147324 5.061597 2.739484 3.002551 3.792822 3.311512 3.928056 3.394814 4.219605 0.000000 3.543702 2.573078 3.930947 3.752506 5.626333 4.913881 4.703820 4.977856 4.878102 4.841286 5.888545 3.234732 3.532792 4.749310 4.226761 4.468123 4.012994 4.579749 0.964774 0.000000 3.005799 2.200313 3.177605 2.202613 4.730945 4.077772 3.957061 3.537404 3.527735 3.739513 4.403527 1.761808 2.137110 3.779881 3.453754 3.387256 3.064666 3.743537 0.988434 1.564841 0.000000 3.877274 3.350381 3.395273 3.926833 3.250891 2.814090 3.271224 3.684174 3.260733 2.980065 4.576650 4.287408 4.720539 2.734475 1.760934 5.649406 4.990064 6.274568 2.788549 3.468495 3.181093 0.000000 4.498423 3.966857 3.963846 3.642448 3.543652 1.844224 2.339206 3.222762 3.018073 2.141518 4.093687 4.122045 4.707213 3.023730 2.147424 5.873480 5.345728 6.547969 3.166335 3.818782 3.311818 0.980037 0.000000 3.366226 2.663759 3.101119 3.486857 3.673908 3.173632 3.405409 3.713773 3.371218 3.221649 4.662103 3.646854 4.063741 2.960805 2.120049 5.026989 4.385033 5.559197 1.820015 2.495640 2.307808 0.979659 1.547344 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9863,-1.5312,-.4883;1.559,-1.4777,.3892;1.2438,-1.3788,-1.1058;.1667,1.7297,.3381;-.7555,-1.3235,-2.6647;-3.2235,.7419,.3964;-3.1906,1.1446,1.2728;-1.0248,1.6263,-1.0447;-.786,.7839,-1.4929;-2.5003,1.1713,-.1085;-1.0403,2.3052,-1.7305;.8176,1.6635,1.0667;1.6748,1.5269,.6103;-.4149,-.9361,-1.8489;-.9691,-1.3037,-1.1166;3.1524,.9699,-.3275;2.8257,.0451,-.4216;3.93,.9072,.2405;.4904,-.9458,1.8343;.6725,-1.0813,2.772;.5839,.0241,1.6679;-1.7854,-1.677,.3984;-2.3631,-.888,.4631;-1.0349,-1.477,.9953; 1.1705253 0.7067845 0.6487309 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= 272 RedAO= T EigKep= 2.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844464703161 -611.844464703 1 6.097353056253e+02 -2.435611745009e+03 7.194737367726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7314 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369286. 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= 37128 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.42D+01 1.36D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.19D+00 1.42D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.28D-02 1.39D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.32D-05 5.64D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.31D-08 2.27D-05. 38 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.23D-11 5.51D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 2.96D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 401 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.768 -0.226 86.899 -0.629 -0.609 87.279 81.625 -0.081 79.971 0.281 -0.487 82.687 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3196.600S Thu May 4 16:05:06 2023 -19.13242 -19.12982 -19.12763 -19.12351 -19.12135 -19.11560 -19.11356 -19.11335 -1.02982 -1.02018 -1.01564 -1.01291 -1.00964 -1.00062 -0.99489 -0.99118 -0.54953 -0.53957 -0.53550 -0.53063 -0.52867 -0.52250 -0.52025 -0.51903 -0.43526 -0.42970 -0.40974 -0.40698 -0.39793 -0.39298 -0.38782 -0.37063 -0.33210 -0.32759 -0.32591 -0.32254 -0.32189 -0.31669 -0.31631 -0.31521 0.00611 0.04134 0.05068 0.05513 0.07320 0.09350 0.09913 0.10369 0.10963 0.12986 0.13202 0.14005 0.14782 0.14973 0.15835 0.15933 0.16621 0.17952 0.18785 0.19487 0.19994 0.20401 0.20804 0.21758 0.22291 0.23399 0.23684 0.24294 0.25161 0.25569 0.26065 0.27058 0.27204 0.27513 0.27945 0.28400 0.28735 0.29217 0.30109 0.33178 0.34408 0.38173 0.38933 0.41495 0.46183 0.46648 0.47905 0.49452 0.50799 0.52155 0.53252 0.54465 0.55549 0.56275 0.56864 0.58360 0.59276 0.59761 0.61265 0.62250 0.64039 0.64490 0.66178 0.67131 0.91876 0.93533 0.94803 0.97862 0.98364 0.98877 1.00173 1.01258 1.02151 1.02762 1.03315 1.04673 1.05527 1.05992 1.07151 1.07368 1.08262 1.09377 1.10004 1.10238 1.11734 1.12659 1.13271 1.14156 1.22389 1.24732 1.26447 1.26650 1.27048 1.27915 1.29683 1.30167 1.31317 1.32519 1.33119 1.37105 1.37985 1.39865 1.41038 1.42557 1.43715 1.44441 1.47052 1.48010 1.50064 1.51776 1.52277 1.53873 1.56974 1.59458 1.60746 1.61659 1.62101 1.65386 1.67711 1.68717 1.72585 1.74430 1.76753 1.77506 1.78020 1.79816 1.82452 1.86472 2.02515 2.03100 2.03175 2.05011 2.05636 2.21035 2.24212 2.26527 2.30457 2.30671 2.32336 2.34132 2.35062 2.38556 2.43647 2.44904 2.53123 2.56307 2.56898 2.58464 2.59501 2.67048 2.68876 2.70667 2.71814 2.73141 2.73863 2.74976 2.79048 2.79329 2.82837 2.85782 3.06072 3.07317 3.08523 3.08930 3.10110 3.10701 3.11114 3.12082 3.13191 3.13645 3.14833 3.15476 3.17283 3.17899 3.20466 3.21333 3.29009 3.29273 3.31853 3.32413 3.32917 3.34973 3.36371 3.38939 3.68950 3.69513 3.70004 3.71494 3.72565 3.73525 3.75191 3.76529 3.90005 3.91071 3.91777 3.91973 3.92895 3.94183 3.95522 3.95898 5.00168 5.00842 5.02377 5.03372 5.03721 5.05340 5.06176 5.06902 5.34713 5.36488 5.40832 5.42961 5.43821 5.46157 5.48177 5.50076 5.64340 5.65173 5.65983 5.67891 5.68284 5.70708 5.73103 5.74291 49.87159 49.87943 49.90359 49.91000 49.92888 49.93198 49.95126 49.97515 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.704890 0.352519 0.350895 0.389013 0.344838 -0.714196 0.313138 -0.713674 0.376866 0.392956 0.342738 -0.771902 0.393743 -0.726197 0.386347 -0.746838 0.408967 0.318890 -0.744931 0.348957 0.387295 -0.769442 0.395025 0.389884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.001476 -0.008102 0.005930 0.010853 0.004987 -0.018980 -0.008679 0.015468 -0.00000 -1.10781536e-01 8.19902947e-01 -2.89147595e-02 8.87683310e+01 -2.26223122e-01 8.68991982e+01 -6.28816109e-01 -6.08843225e-01 8.72789431e+01 -12.6408 -0.0007 0.0007 0.0011 3.1286 15.1417 34.1289 48.4131 52.1890 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 58 59 60 61 62 63 64 65 66 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-0.000007667 -0.000027599 0.000013564 0.000010016 -0.000008372 0.000009481 -0.000005703 0.000001201 -0.000003421 -0.000008666 -0.000003719 0.000006000 0.000001065 -0.000012808 -0.000011705 -0.000013982 0.000014746 0.000008223 -0.000008599 0.000003674 -0.000008100 -0.000002171 -0.000000823 0.000002730 -0.000004242 0.000011605 0.000000972 -0.000001292 0.000005638 -0.000003684 0.000003264 0.000001142 -0.000000284 0.000006336 -0.000002367 0.000002318 0.000007656 -0.000012124 -0.000011555 -0.000003837 0.000004330 -0.000004662 0.000017577 0.000001742 0.000004770 0.000013501 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF13 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 494.5711719772 24 24 24 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) -0.0222273797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977448 0.000000 0.977677 1.531086 0.000000 3.824527 3.496912 3.592688 0.000000 3.506727 3.834958 2.535802 4.380565 0.000000 5.752497 5.272458 5.168225 3.531641 4.441572 0.000000 6.087778 5.496886 5.629285 3.533673 5.246463 0.965048 0.000000 4.398400 4.285663 3.765731 1.828208 3.376204 2.773686 3.208276 0.000000 3.748922 3.762481 2.991162 2.270373 2.411534 3.084312 3.682556 0.983654 0.000000 5.251361 4.872638 4.638483 2.761160 3.975260 0.981001 1.544364 1.805712 2.237316 0.000000 5.041969 5.055706 4.379401 2.463185 3.757899 3.425518 3.871696 0.965154 1.560591 2.459323 0.000000 3.740329 3.297902 3.762579 0.979208 5.031940 4.198705 4.046840 2.802403 3.145884 3.554106 3.418733 0.000000 3.264362 3.015002 3.402036 1.545808 4.975635 4.965401 4.925086 3.168022 3.321256 4.251392 3.668342 0.980677 0.000000 2.823298 3.032916 1.870667 3.496787 0.965236 3.968003 4.666731 2.754048 1.795266 3.437840 3.303249 4.096057 4.059668 0.000000 3.029999 2.947721 2.214223 3.550688 1.562920 3.399363 4.078993 2.931414 2.129165 3.079954 3.661442 4.094313 4.240840 0.989173 0.000000 2.764300 3.007243 3.124909 3.151966 5.098489 6.420946 6.544060 4.288879 4.111439 5.660549 4.618534 2.806452 1.836590 4.321316 4.772764 0.000000 1.787147 2.140321 2.235629 3.238063 4.441804 6.143877 6.346254 4.208859 3.838956 5.452727 4.665536 2.977685 2.141279 3.674444 4.086923 0.985311 0.000000 3.202412 3.366302 3.775512 3.853416 5.947368 7.157157 7.198943 5.169072 5.026027 6.445217 5.526667 3.307848 2.367903 5.161635 5.543640 0.965007 1.549606 0.000000 2.824009 1.874397 3.065884 3.082407 4.683607 4.325314 4.270161 4.147261 3.961235 4.147324 5.061597 2.739484 3.002551 3.792822 3.311512 3.928056 3.394814 4.219605 0.000000 3.543702 2.573078 3.930947 3.752506 5.626333 4.913881 4.703820 4.977856 4.878102 4.841286 5.888545 3.234732 3.532792 4.749310 4.226761 4.468123 4.012994 4.579749 0.964774 0.000000 3.005799 2.200313 3.177605 2.202613 4.730945 4.077772 3.957061 3.537404 3.527735 3.739513 4.403527 1.761808 2.137110 3.779881 3.453754 3.387256 3.064666 3.743537 0.988434 1.564841 0.000000 3.877274 3.350381 3.395273 3.926833 3.250891 2.814090 3.271224 3.684174 3.260733 2.980065 4.576650 4.287408 4.720539 2.734475 1.760934 5.649406 4.990064 6.274568 2.788549 3.468495 3.181093 0.000000 4.498423 3.966857 3.963846 3.642448 3.543652 1.844224 2.339206 3.222762 3.018073 2.141518 4.093687 4.122045 4.707213 3.023730 2.147424 5.873480 5.345728 6.547969 3.166335 3.818782 3.311818 0.980037 0.000000 3.366226 2.663759 3.101119 3.486857 3.673908 3.173632 3.405409 3.713773 3.371218 3.221649 4.662103 3.646854 4.063741 2.960805 2.120049 5.026989 4.385033 5.559197 1.820015 2.495640 2.307808 0.979659 1.547344 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9863,-1.5312,-.4883;1.559,-1.4777,.3892;1.2438,-1.3788,-1.1058;.1667,1.7297,.3381;-.7555,-1.3235,-2.6647;-3.2235,.7419,.3964;-3.1906,1.1446,1.2728;-1.0248,1.6263,-1.0447;-.786,.7839,-1.4929;-2.5003,1.1713,-.1085;-1.0403,2.3052,-1.7305;.8176,1.6635,1.0667;1.6748,1.5269,.6103;-.4149,-.9361,-1.8489;-.9691,-1.3037,-1.1166;3.1524,.9699,-.3275;2.8257,.0451,-.4216;3.93,.9072,.2405;.4904,-.9458,1.8343;.6725,-1.0813,2.772;.5839,.0241,1.6679;-1.7854,-1.677,.3984;-2.3631,-.888,.4631;-1.0349,-1.477,.9953; 1.1705253 0.7067845 0.6487309 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= 272 RedAO= T EigKep= 2.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844464703162 -611.844464703 1 6.097353028810e+02 -2.435611744178e+03 7.194737386852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT67.600S Thu May 4 16:05:15 2023 -19.13242 -19.12982 -19.12763 -19.12351 -19.12135 -19.11560 -19.11356 -19.11335 -1.02982 -1.02018 -1.01564 -1.01291 -1.00964 -1.00062 -0.99489 -0.99118 -0.54953 -0.53957 -0.53550 -0.53063 -0.52867 -0.52250 -0.52025 -0.51903 -0.43526 -0.42970 -0.40974 -0.40698 -0.39793 -0.39298 -0.38782 -0.37063 -0.33210 -0.32759 -0.32591 -0.32254 -0.32189 -0.31669 -0.31631 -0.31521 0.00611 0.04134 0.05068 0.05513 0.07320 0.09350 0.09913 0.10369 0.10963 0.12986 0.13202 0.14005 0.14782 0.14973 0.15835 0.15933 0.16621 0.17952 0.18785 0.19487 0.19994 0.20401 0.20804 0.21758 0.22291 0.23399 0.23684 0.24294 0.25161 0.25569 0.26065 0.27058 0.27204 0.27513 0.27945 0.28400 0.28735 0.29217 0.30109 0.33178 0.34408 0.38173 0.38933 0.41495 0.46183 0.46648 0.47905 0.49452 0.50799 0.52155 0.53252 0.54465 0.55549 0.56275 0.56864 0.58360 0.59276 0.59761 0.61265 0.62250 0.64039 0.64490 0.66178 0.67131 0.91876 0.93533 0.94803 0.97862 0.98364 0.98877 1.00173 1.01258 1.02151 1.02762 1.03315 1.04673 1.05527 1.05992 1.07151 1.07368 1.08262 1.09377 1.10004 1.10238 1.11734 1.12659 1.13271 1.14156 1.22389 1.24732 1.26447 1.26650 1.27048 1.27915 1.29683 1.30167 1.31317 1.32519 1.33119 1.37105 1.37985 1.39865 1.41038 1.42557 1.43715 1.44441 1.47052 1.48010 1.50064 1.51776 1.52277 1.53873 1.56974 1.59458 1.60746 1.61659 1.62101 1.65386 1.67711 1.68717 1.72585 1.74430 1.76753 1.77506 1.78020 1.79816 1.82452 1.86472 2.02515 2.03100 2.03175 2.05011 2.05636 2.21035 2.24212 2.26527 2.30457 2.30671 2.32336 2.34132 2.35062 2.38556 2.43647 2.44904 2.53123 2.56307 2.56898 2.58464 2.59501 2.67048 2.68876 2.70667 2.71814 2.73141 2.73863 2.74976 2.79048 2.79329 2.82837 2.85782 3.06072 3.07317 3.08523 3.08930 3.10110 3.10701 3.11114 3.12082 3.13191 3.13645 3.14833 3.15476 3.17283 3.17899 3.20466 3.21333 3.29009 3.29273 3.31853 3.32413 3.32917 3.34973 3.36371 3.38939 3.68950 3.69513 3.70004 3.71494 3.72565 3.73525 3.75191 3.76529 3.90005 3.91071 3.91777 3.91973 3.92895 3.94183 3.95522 3.95898 5.00168 5.00842 5.02377 5.03372 5.03721 5.05340 5.06176 5.06902 5.34713 5.36488 5.40832 5.42961 5.43821 5.46157 5.48177 5.50076 5.64340 5.65173 5.65983 5.67891 5.68284 5.70708 5.73103 5.74291 49.87159 49.87943 49.90359 49.91000 49.92888 49.93198 49.95126 49.97515 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.704891 0.352519 0.350895 0.389013 0.344838 -0.714196 0.313138 -0.713674 0.376866 0.392956 0.342738 -0.771902 0.393743 -0.726197 0.386347 -0.746838 0.408967 0.318890 -0.744931 0.348957 0.387295 -0.769442 0.395025 0.389884 -0.00000 -0.2816 2.0840 -0.0735 2.1042 -65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919 -10.3062 -8.2687 18.5748 -5.7614 9.5208 -3.2919 66.9052 25.0054 -3.8427 -17.3492 21.6253 34.1402 -19.1582 -13.1379 -19.2783 -10.5072 -1326.0503 -664.0408 -287.4084 25.0630 62.4157 -44.7208 -41.5944 45.7358 -20.6616 -372.8306 -257.9365 -141.0544 37.8682 30.3444 -26.4089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8444647 RMSD=1.106e-09 Dipole=-0.4240237,0.0773748,0.7068003 Quadrupole=5.0349824,-0.791983,-4.2429995,13.7559803,2.1864938,1.4331122 PG=C01 [X(H16O8)] 0 -0.1088165791 1.2205584766 -2.2900550482 0 0.6857068791 1.2245596342 -1.7207390596 0 -0.5039607162 0.3440561706 -2.1126931193 0 -0.6804353647 0.7102522098 1.4569232723 0 -1.2976766081 -2.0535572421 -1.8851904931 0 0.7390068401 -2.470616648 2.0397993599 0 1.2338931445 -1.9829140272 2.7095389648 0 -1.4517852182 -0.9396514604 1.2982386181 0 -1.4369446019 -1.1093911174 0.3294540031 0 -0.0791353314 -1.9484247569 1.8972420127 0 -2.3611580504 -1.0857439898 1.5867185977 0 -0.2168648132 1.5724214293 1.4321190975 0 -0.7335418026 2.1037071388 0.7898519734 0 -0.9216693522 -1.3242876313 -1.3767969323 0 0.0066474399 -1.5886201195 -1.1604199005 0 -1.5791383878 2.8830637018 -0.642151665 0 -1.090098936 2.34564198 -1.3076253711 0 -1.2801039124 3.7901721537 -0.7798844866 0 1.8543780739 1.0115081311 -0.2708490477 0 2.642872666 1.5333401055 -0.0791274313 0 1.1884813553 1.2450985184 0.4212630964 0 1.6415733963 -1.7569631084 -0.5283075395 0 1.4278022686 -2.057798693 0.3795873144 0 1.8337248509 -0.8016276362 -0.4275900039 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF13 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 494.5711719772 24 24 24 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) -0.0222273797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977448 0.000000 0.977677 1.531086 0.000000 3.824527 3.496912 3.592688 0.000000 3.506727 3.834958 2.535802 4.380565 0.000000 5.752497 5.272458 5.168225 3.531641 4.441572 0.000000 6.087778 5.496886 5.629285 3.533673 5.246463 0.965048 0.000000 4.398400 4.285663 3.765731 1.828208 3.376204 2.773686 3.208276 0.000000 3.748922 3.762481 2.991162 2.270373 2.411534 3.084312 3.682556 0.983654 0.000000 5.251361 4.872638 4.638483 2.761160 3.975260 0.981001 1.544364 1.805712 2.237316 0.000000 5.041969 5.055706 4.379401 2.463185 3.757899 3.425518 3.871696 0.965154 1.560591 2.459323 0.000000 3.740329 3.297902 3.762579 0.979208 5.031940 4.198705 4.046840 2.802403 3.145884 3.554106 3.418733 0.000000 3.264362 3.015002 3.402036 1.545808 4.975635 4.965401 4.925086 3.168022 3.321256 4.251392 3.668342 0.980677 0.000000 2.823298 3.032916 1.870667 3.496787 0.965236 3.968003 4.666731 2.754048 1.795266 3.437840 3.303249 4.096057 4.059668 0.000000 3.029999 2.947721 2.214223 3.550688 1.562920 3.399363 4.078993 2.931414 2.129165 3.079954 3.661442 4.094313 4.240840 0.989173 0.000000 2.764300 3.007243 3.124909 3.151966 5.098489 6.420946 6.544060 4.288879 4.111439 5.660549 4.618534 2.806452 1.836590 4.321316 4.772764 0.000000 1.787147 2.140321 2.235629 3.238063 4.441804 6.143877 6.346254 4.208859 3.838956 5.452727 4.665536 2.977685 2.141279 3.674444 4.086923 0.985311 0.000000 3.202412 3.366302 3.775512 3.853416 5.947368 7.157157 7.198943 5.169072 5.026027 6.445217 5.526667 3.307848 2.367903 5.161635 5.543640 0.965007 1.549606 0.000000 2.824009 1.874397 3.065884 3.082407 4.683607 4.325314 4.270161 4.147261 3.961235 4.147324 5.061597 2.739484 3.002551 3.792822 3.311512 3.928056 3.394814 4.219605 0.000000 3.543702 2.573078 3.930947 3.752506 5.626333 4.913881 4.703820 4.977856 4.878102 4.841286 5.888545 3.234732 3.532792 4.749310 4.226761 4.468123 4.012994 4.579749 0.964774 0.000000 3.005799 2.200313 3.177605 2.202613 4.730945 4.077772 3.957061 3.537404 3.527735 3.739513 4.403527 1.761808 2.137110 3.779881 3.453754 3.387256 3.064666 3.743537 0.988434 1.564841 0.000000 3.877274 3.350381 3.395273 3.926833 3.250891 2.814090 3.271224 3.684174 3.260733 2.980065 4.576650 4.287408 4.720539 2.734475 1.760934 5.649406 4.990064 6.274568 2.788549 3.468495 3.181093 0.000000 4.498423 3.966857 3.963846 3.642448 3.543652 1.844224 2.339206 3.222762 3.018073 2.141518 4.093687 4.122045 4.707213 3.023730 2.147424 5.873480 5.345728 6.547969 3.166335 3.818782 3.311818 0.980037 0.000000 3.366226 2.663759 3.101119 3.486857 3.673908 3.173632 3.405409 3.713773 3.371218 3.221649 4.662103 3.646854 4.063741 2.960805 2.120049 5.026989 4.385033 5.559197 1.820015 2.495640 2.307808 0.979659 1.547344 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9863,-1.5312,-.4883;1.559,-1.4777,.3892;1.2438,-1.3788,-1.1058;.1667,1.7297,.3381;-.7555,-1.3235,-2.6647;-3.2235,.7419,.3964;-3.1906,1.1446,1.2728;-1.0248,1.6263,-1.0447;-.786,.7839,-1.4929;-2.5003,1.1713,-.1085;-1.0403,2.3052,-1.7305;.8176,1.6635,1.0667;1.6748,1.5269,.6103;-.4149,-.9361,-1.8489;-.9691,-1.3037,-1.1166;3.1524,.9699,-.3275;2.8257,.0451,-.4216;3.93,.9072,.2405;.4904,-.9458,1.8343;.6725,-1.0813,2.772;.5839,.0241,1.6679;-1.7854,-1.677,.3984;-2.3631,-.888,.4631;-1.0349,-1.477,.9953; 1.1705253 0.7067845 0.6487309 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= 272 RedAO= T EigKep= 2.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844464703162 -611.844464703 1 6.097353028810e+02 -2.435611744178e+03 7.194737386852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.8688 157.56 0.0175 0.000 38 41 0.23448 40 41 0.63434 -611.555291505 2 Singlet-A 7.8893 157.15 0.0708 0.000 39 41 0.67298 3 Singlet-A 7.9078 156.79 0.0135 0.000 38 41 0.64364 40 41 -0.23482 4 Singlet-A 8.0132 154.73 0.0684 0.000 36 41 -0.14338 37 41 0.64691 37 42 0.15833 5 Singlet-A 8.0678 153.68 0.0776 0.000 34 41 -0.10959 35 41 0.21280 36 41 0.59896 36 42 -0.14623 37 41 0.14675 6 Singlet-A 8.0943 153.17 0.0502 0.000 35 41 0.62395 36 41 -0.22528 7 Singlet-A 8.1499 152.13 0.0983 0.000 34 41 0.65880 35 41 0.13072 35 43 0.10326 8 Singlet-A 8.2613 150.08 0.1813 0.000 33 41 0.67161 9 Singlet-A 8.8295 140.42 0.0154 0.000 36 41 0.14975 36 42 0.22672 36 45 -0.10509 40 41 0.13373 40 42 0.57628 40 44 -0.11088 40 45 -0.10155 10 Singlet-A 8.9423 138.65 0.0478 0.000 36 42 -0.14008 38 42 0.49294 39 42 0.44298 11 Singlet-A 8.9677 138.26 0.0128 0.000 36 42 -0.11536 37 41 -0.15966 37 42 0.30399 37 43 0.14586 37 45 0.11875 38 42 -0.29611 38 43 -0.11907 39 42 0.41006 12 Singlet-A 9.0012 137.74 0.0237 0.000 36 41 0.13760 36 42 0.48787 37 42 0.17932 38 42 0.10634 39 42 0.10118 40 42 -0.33430 40 43 0.13275 13 Singlet-A 9.0548 136.93 0.0070 0.000 36 42 -0.15197 37 41 -0.10774 37 42 0.41563 37 43 0.10286 37 45 0.11341 38 42 0.34031 38 43 -0.12503 39 42 -0.29734 39 43 0.12036 14 Singlet-A 9.1274 135.84 0.0215 0.000 34 41 -0.10126 34 42 -0.24815 34 43 0.21739 35 41 -0.11548 35 42 -0.24316 35 43 0.20935 36 42 -0.10519 36 43 -0.14165 40 43 0.39170 15 Singlet-A 9.1552 135.42 0.0102 0.000 32 41 -0.16066 37 42 -0.10933 38 44 -0.11193 39 43 0.58723 40 43 0.20742 16 Singlet-A 9.1821 135.03 0.0020 0.000 33 44 -0.10385 35 42 0.27788 35 43 -0.27050 36 43 -0.10148 38 43 0.23228 39 44 -0.20223 40 43 0.40110 17 Singlet-A 9.1968 134.81 0.0033 0.000 32 41 0.15473 34 42 -0.10194 37 43 0.10467 38 43 0.58438 39 43 0.10864 40 44 -0.16239 18 Singlet-A 9.2514 134.02 0.0482 0.000 32 41 0.10009 33 41 0.11057 33 42 -0.17709 33 43 0.13900 34 42 -0.30415 34 44 -0.10671 35 42 0.35059 35 44 0.12378 38 44 -0.14360 39 44 0.28306 19 Singlet-A 9.2734 133.70 0.0108 0.000 33 44 0.13931 34 42 0.27821 34 43 -0.21034 35 43 0.10880 38 44 -0.22893 39 43 -0.21878 39 44 0.35126 40 43 0.18679 40 44 0.12481 20 Singlet-A 9.2975 133.35 0.0089 0.000 32 41 0.32996 33 42 -0.22092 33 43 0.10385 34 42 0.10256 34 43 -0.14234 36 43 0.10614 38 43 -0.16019 38 44 0.37458 40 43 0.19855 40 44 -0.13352 PT2877.500S Thu May 4 16:11:16 2023 -19.13242 -19.12982 -19.12763 -19.12351 -19.12135 -19.11560 -19.11356 -19.11335 -1.02982 -1.02018 -1.01564 -1.01291 -1.00964 -1.00062 -0.99489 -0.99118 -0.54953 -0.53957 -0.53550 -0.53063 -0.52867 -0.52250 -0.52025 -0.51903 -0.43526 -0.42970 -0.40974 -0.40698 -0.39793 -0.39298 -0.38782 -0.37063 -0.33210 -0.32759 -0.32591 -0.32254 -0.32189 -0.31669 -0.31631 -0.31521 0.00611 0.04134 0.05068 0.05513 0.07320 0.09350 0.09913 0.10369 0.10963 0.12986 0.13202 0.14005 0.14782 0.14973 0.15835 0.15933 0.16621 0.17952 0.18785 0.19487 0.19994 0.20401 0.20804 0.21758 0.22291 0.23399 0.23684 0.24294 0.25161 0.25569 0.26065 0.27058 0.27204 0.27513 0.27945 0.28400 0.28735 0.29217 0.30109 0.33178 0.34408 0.38173 0.38933 0.41495 0.46183 0.46648 0.47905 0.49452 0.50799 0.52155 0.53252 0.54465 0.55549 0.56275 0.56864 0.58360 0.59276 0.59761 0.61265 0.62250 0.64039 0.64490 0.66178 0.67131 0.91876 0.93533 0.94803 0.97862 0.98364 0.98877 1.00173 1.01258 1.02151 1.02762 1.03315 1.04673 1.05527 1.05992 1.07151 1.07368 1.08262 1.09377 1.10004 1.10238 1.11734 1.12659 1.13271 1.14156 1.22389 1.24732 1.26447 1.26650 1.27048 1.27915 1.29683 1.30167 1.31317 1.32519 1.33119 1.37105 1.37985 1.39865 1.41038 1.42557 1.43715 1.44441 1.47052 1.48010 1.50064 1.51776 1.52277 1.53873 1.56974 1.59458 1.60746 1.61659 1.62101 1.65386 1.67711 1.68717 1.72585 1.74430 1.76753 1.77506 1.78020 1.79816 1.82452 1.86472 2.02515 2.03100 2.03175 2.05011 2.05636 2.21035 2.24212 2.26527 2.30457 2.30671 2.32336 2.34132 2.35062 2.38556 2.43647 2.44904 2.53123 2.56307 2.56898 2.58464 2.59501 2.67048 2.68876 2.70667 2.71814 2.73141 2.73863 2.74976 2.79048 2.79329 2.82837 2.85782 3.06072 3.07317 3.08523 3.08930 3.10110 3.10701 3.11114 3.12082 3.13191 3.13645 3.14833 3.15476 3.17283 3.17899 3.20466 3.21333 3.29009 3.29273 3.31853 3.32413 3.32917 3.34973 3.36371 3.38939 3.68950 3.69513 3.70004 3.71494 3.72565 3.73525 3.75191 3.76529 3.90005 3.91071 3.91777 3.91973 3.92895 3.94183 3.95522 3.95898 5.00168 5.00842 5.02377 5.03372 5.03721 5.05340 5.06176 5.06902 5.34713 5.36488 5.40832 5.42961 5.43821 5.46157 5.48177 5.50076 5.64340 5.65173 5.65983 5.67891 5.68284 5.70708 5.73103 5.74291 49.87159 49.87943 49.90359 49.91000 49.92888 49.93198 49.95126 49.97515 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.704891 0.352519 0.350895 0.389013 0.344838 -0.714196 0.313138 -0.713674 0.376866 0.392956 0.342738 -0.771902 0.393743 -0.726197 0.386347 -0.746838 0.408967 0.318890 -0.744931 0.348957 0.387295 -0.769442 0.395025 0.389884 -0.00000 -0.2816 2.0840 -0.0735 2.1042 -65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919 -10.3062 -8.2687 18.5748 -5.7614 9.5208 -3.2919 66.9052 25.0054 -3.8427 -17.3492 21.6253 34.1402 -19.1582 -13.1379 -19.2783 -10.5072 -1326.0503 -664.0408 -287.4084 25.0630 62.4157 -44.7208 -41.5944 45.7358 -20.6616 -372.8306 -257.9365 -141.0544 37.8682 30.3444 -26.4089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8444647 RMSD=1.106e-09 PG=C01 [X(H16O8)] 0 -0.1088165791 1.2205584766 -2.2900550482 0 0.6857068791 1.2245596342 -1.7207390596 0 -0.5039607162 0.3440561706 -2.1126931193 0 -0.6804353647 0.7102522098 1.4569232723 0 -1.2976766081 -2.0535572421 -1.8851904931 0 0.7390068401 -2.470616648 2.0397993599 0 1.2338931445 -1.9829140272 2.7095389648 0 -1.4517852182 -0.9396514604 1.2982386181 0 -1.4369446019 -1.1093911174 0.3294540031 0 -0.0791353314 -1.9484247569 1.8972420127 0 -2.3611580504 -1.0857439898 1.5867185977 0 -0.2168648132 1.5724214293 1.4321190975 0 -0.7335418026 2.1037071388 0.7898519734 0 -0.9216693522 -1.3242876313 -1.3767969323 0 0.0066474399 -1.5886201195 -1.1604199005 0 -1.5791383878 2.8830637018 -0.642151665 0 -1.090098936 2.34564198 -1.3076253711 0 -1.2801039124 3.7901721537 -0.7798844866 0 1.8543780739 1.0115081311 -0.2708490477 0 2.642872666 1.5333401055 -0.0791274313 0 1.1884813553 1.2450985184 0.4212630964 0 1.6415733963 -1.7569631084 -0.5283075395 0 1.4278022686 -2.057798693 0.3795873144 0 1.8337248509 -0.8016276362 -0.4275900039 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1088,1.2206,-2.2901;.6857,1.2246,-1.7207;-.504,.3441,-2.1127;-.6804,.7103,1.4569;-1.2977,-2.0536,-1.8852;.739,-2.4706,2.0398;1.2339,-1.9829,2.7095;-1.4518,-.9397,1.2982;-1.4369,-1.1094,.3295;-.0791,-1.9484,1.8972;-2.3612,-1.0857,1.5867;-.2169,1.5724,1.4321;-.7335,2.1037,.7899;-.9217,-1.3243,-1.3768;.0066,-1.5886,-1.1604;-1.5791,2.8831,-.6422;-1.0901,2.3456,-1.3076;-1.2801,3.7902,-.7799;1.8544,1.0115,-.2708;2.6429,1.5333,-.0791;1.1885,1.2451,.4213;1.6416,-1.757,-.5283;1.4278,-2.0578,.3796;1.8337,-.8016,-.4276; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF13 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 504 A 456 A 456 640 504 40 40 494.5711719772 24 24 24 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) -0.0222273797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977448 0.000000 0.977677 1.531086 0.000000 3.824527 3.496912 3.592688 0.000000 3.506727 3.834958 2.535802 4.380565 0.000000 5.752497 5.272458 5.168225 3.531641 4.441572 0.000000 6.087778 5.496886 5.629285 3.533673 5.246463 0.965048 0.000000 4.398400 4.285663 3.765731 1.828208 3.376204 2.773686 3.208276 0.000000 3.748922 3.762481 2.991162 2.270373 2.411534 3.084312 3.682556 0.983654 0.000000 5.251361 4.872638 4.638483 2.761160 3.975260 0.981001 1.544364 1.805712 2.237316 0.000000 5.041969 5.055706 4.379401 2.463185 3.757899 3.425518 3.871696 0.965154 1.560591 2.459323 0.000000 3.740329 3.297902 3.762579 0.979208 5.031940 4.198705 4.046840 2.802403 3.145884 3.554106 3.418733 0.000000 3.264362 3.015002 3.402036 1.545808 4.975635 4.965401 4.925086 3.168022 3.321256 4.251392 3.668342 0.980677 0.000000 2.823298 3.032916 1.870667 3.496787 0.965236 3.968003 4.666731 2.754048 1.795266 3.437840 3.303249 4.096057 4.059668 0.000000 3.029999 2.947721 2.214223 3.550688 1.562920 3.399363 4.078993 2.931414 2.129165 3.079954 3.661442 4.094313 4.240840 0.989173 0.000000 2.764300 3.007243 3.124909 3.151966 5.098489 6.420946 6.544060 4.288879 4.111439 5.660549 4.618534 2.806452 1.836590 4.321316 4.772764 0.000000 1.787147 2.140321 2.235629 3.238063 4.441804 6.143877 6.346254 4.208859 3.838956 5.452727 4.665536 2.977685 2.141279 3.674444 4.086923 0.985311 0.000000 3.202412 3.366302 3.775512 3.853416 5.947368 7.157157 7.198943 5.169072 5.026027 6.445217 5.526667 3.307848 2.367903 5.161635 5.543640 0.965007 1.549606 0.000000 2.824009 1.874397 3.065884 3.082407 4.683607 4.325314 4.270161 4.147261 3.961235 4.147324 5.061597 2.739484 3.002551 3.792822 3.311512 3.928056 3.394814 4.219605 0.000000 3.543702 2.573078 3.930947 3.752506 5.626333 4.913881 4.703820 4.977856 4.878102 4.841286 5.888545 3.234732 3.532792 4.749310 4.226761 4.468123 4.012994 4.579749 0.964774 0.000000 3.005799 2.200313 3.177605 2.202613 4.730945 4.077772 3.957061 3.537404 3.527735 3.739513 4.403527 1.761808 2.137110 3.779881 3.453754 3.387256 3.064666 3.743537 0.988434 1.564841 0.000000 3.877274 3.350381 3.395273 3.926833 3.250891 2.814090 3.271224 3.684174 3.260733 2.980065 4.576650 4.287408 4.720539 2.734475 1.760934 5.649406 4.990064 6.274568 2.788549 3.468495 3.181093 0.000000 4.498423 3.966857 3.963846 3.642448 3.543652 1.844224 2.339206 3.222762 3.018073 2.141518 4.093687 4.122045 4.707213 3.023730 2.147424 5.873480 5.345728 6.547969 3.166335 3.818782 3.311818 0.980037 0.000000 3.366226 2.663759 3.101119 3.486857 3.673908 3.173632 3.405409 3.713773 3.371218 3.221649 4.662103 3.646854 4.063741 2.960805 2.120049 5.026989 4.385033 5.559197 1.820015 2.495640 2.307808 0.979659 1.547344 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9863,-1.5312,-.4883;1.559,-1.4777,.3892;1.2438,-1.3788,-1.1058;.1667,1.7297,.3381;-.7555,-1.3235,-2.6647;-3.2235,.7419,.3964;-3.1906,1.1446,1.2728;-1.0248,1.6263,-1.0447;-.786,.7839,-1.4929;-2.5003,1.1713,-.1085;-1.0403,2.3052,-1.7305;.8176,1.6635,1.0667;1.6748,1.5269,.6103;-.4149,-.9361,-1.8489;-.9691,-1.3037,-1.1166;3.1524,.9699,-.3275;2.8257,.0451,-.4216;3.93,.9072,.2405;.4904,-.9458,1.8343;.6725,-1.0813,2.772;.5839,.0241,1.6679;-1.7854,-1.677,.3984;-2.3631,-.888,.4631;-1.0349,-1.477,.9953; 1.1705253 0.7067845 0.6487309 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= 456 RedAO= T EigKep= 1.41D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.850778523187 -611.866123718480 -0.015345195292 -611.866193950044 -0.000070231564 -611.866206880127 -0.000012930084 -611.866213873246 -0.000006993119 -611.866213929361 -0.000000056115 -611.866213937479 -0.000000008118 -611.866213937881 -0.000000000403 -611.866213938 8 6.096811675072e+02 -2.435783492888e+03 7.196778735339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT906.800S Thu May 4 16:13:10 2023 -19.13214 -19.12944 -19.12726 -19.12336 -19.12107 -19.11555 -19.11341 -19.11318 -1.02886 -1.01920 -1.01463 -1.01181 -1.00854 -0.99954 -0.99378 -0.99006 -0.54848 -0.53847 -0.53435 -0.52937 -0.52758 -0.52140 -0.51916 -0.51798 -0.43535 -0.42974 -0.40992 -0.40718 -0.39802 -0.39326 -0.38796 -0.37089 -0.33232 -0.32780 -0.32607 -0.32273 -0.32213 -0.31693 -0.31651 -0.31547 0.00501 0.04001 0.04846 0.05346 0.07159 0.09229 0.09775 0.10234 0.10879 0.12844 0.13138 0.13898 0.14652 0.14838 0.15666 0.15720 0.16400 0.17769 0.18587 0.19206 0.19592 0.19934 0.20558 0.21413 0.21856 0.22901 0.23366 0.23807 0.24975 0.25118 0.25563 0.26720 0.27074 0.27220 0.27692 0.28160 0.28462 0.28845 0.29397 0.32318 0.33171 0.35765 0.37428 0.39095 0.44716 0.45534 0.46010 0.46879 0.48310 0.49327 0.49971 0.51109 0.52140 0.52652 0.53553 0.53964 0.54782 0.55370 0.55546 0.56994 0.57149 0.58347 0.59462 0.60373 0.62176 0.64651 0.65249 0.66171 0.66967 0.67627 0.69591 0.70677 0.71851 0.73337 0.73991 0.74728 0.76662 0.77108 0.78975 0.80026 0.81581 0.82416 0.83768 0.85131 0.85536 0.86998 0.87684 0.88744 0.89414 0.89652 0.90672 0.90870 0.91414 0.92560 0.93227 0.94571 0.95308 0.96145 0.96717 0.97821 0.98750 0.99386 1.00098 1.01439 1.02380 1.02670 1.03517 1.04785 1.05104 1.05896 1.06662 1.07198 1.08085 1.09459 1.09659 1.10233 1.11264 1.11679 1.12425 1.13478 1.15182 1.16888 1.19718 1.20292 1.21900 1.22299 1.22894 1.24007 1.25969 1.26553 1.27241 1.29808 1.31380 1.32088 1.33337 1.34203 1.35060 1.36617 1.37422 1.38742 1.41133 1.41462 1.43024 1.45612 1.45999 1.48022 1.49302 1.49985 1.51319 1.52555 1.54566 1.55553 1.57060 1.57590 1.58408 1.59831 1.60909 1.61160 1.64353 1.66711 1.69158 1.70286 1.73191 1.78046 1.78735 1.81570 1.84362 1.88770 1.90022 1.93933 1.99945 2.02894 2.04789 2.12610 2.15268 2.16884 2.18757 2.21430 2.23034 2.24090 2.27245 2.31996 2.32929 2.35444 2.67745 2.70892 2.71166 2.73545 2.74819 2.76003 2.76760 2.78399 2.80002 2.83323 2.84903 2.85760 2.89429 2.94397 2.95860 3.02228 3.10577 3.12289 3.13688 3.14755 3.16427 3.16929 3.19351 3.21954 3.22636 3.25420 3.25862 3.27066 3.28059 3.30185 3.32917 3.33103 3.34755 3.36502 3.37741 3.38162 3.39543 3.42729 3.43910 3.44076 3.45127 3.46670 3.48141 3.48598 3.49445 3.51009 3.51625 3.51841 3.53186 3.54000 3.55527 3.56059 3.57180 3.59267 3.61777 3.62809 3.78851 3.82600 3.82951 3.84095 3.85701 3.92227 3.93586 3.99709 4.02073 4.04041 4.04953 4.05989 4.07522 4.10582 4.11601 4.15193 4.15570 4.17021 4.17831 4.19884 4.22622 4.23436 4.26050 4.27283 4.31648 4.33449 4.34205 4.35153 4.37522 4.38833 4.39330 4.44309 4.63713 4.63841 4.64310 4.65152 4.65831 4.73867 4.75555 4.77551 4.84000 4.84703 4.86446 4.87116 4.89087 4.89458 4.90682 4.91688 5.01649 5.01849 5.02491 5.04051 5.04904 5.11977 5.14506 5.14921 5.17529 5.19491 5.20378 5.21011 5.23680 5.24711 5.25270 5.26751 5.27602 5.28256 5.28947 5.29887 5.31564 5.31946 5.33274 5.33699 5.35221 5.36268 5.37053 5.38318 5.39381 5.39743 5.40298 5.41563 5.42955 5.44473 5.45222 5.45940 5.47264 5.53013 5.55984 5.56458 5.57463 5.58135 5.59024 5.59642 5.59855 5.61630 5.61959 5.62637 5.63898 5.66567 5.68960 5.71199 5.71580 5.72951 5.74941 5.76467 5.78046 5.80336 5.83830 5.86380 5.88715 5.90857 5.90953 5.94488 6.93357 6.94367 6.95470 6.96709 6.97151 6.98797 6.99735 7.01164 7.02249 7.03644 7.05483 7.06350 7.08955 7.10453 7.11815 7.17777 14.35424 14.35932 14.36369 14.36943 14.37614 14.38097 14.38550 14.38802 14.39364 14.39963 14.40302 14.41169 14.41890 14.43616 14.44913 14.45176 14.46009 14.46991 14.47622 14.48406 14.49111 14.49631 14.51896 14.52798 14.66783 14.67627 14.68030 14.68241 14.68667 14.69438 14.70830 14.71306 15.05287 15.05935 15.06391 15.06685 15.07279 15.08224 15.08463 15.09390 50.00340 50.00805 50.03058 50.03654 50.04376 50.06752 50.07970 50.08398 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.771070 0.371687 0.380825 0.422944 0.299701 -0.762717 0.287339 -0.710765 0.421456 0.458990 0.304116 -0.840799 0.423587 -0.748804 0.461999 -0.785519 0.477738 0.291460 -0.723867 0.311388 0.433458 -0.849396 0.430679 0.415568 -0.00000 -0.3143 2.0005 -0.1412 2.0300 -64.3478 -62.3680 -36.3585 -5.4699 9.2443 -3.2093 -9.9897 -8.0099 17.9996 -5.4699 9.2443 -3.2093 63.4907 24.0153 -3.8589 -16.5769 20.6761 32.8732 -18.2655 -12.7547 -18.7208 -10.2564 -1308.1981 -657.2399 -286.9770 26.5811 60.6287 -42.3946 -41.2569 45.0550 -19.5224 -367.2662 -257.4810 -139.4757 36.9352 29.5629 -26.0126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8662139 RMSD=7.772e-09 Dipole=-0.4253049,0.0474175,0.6743222 Quadrupole=4.9083066,-0.7279282,-4.1803784,13.2954898,2.1055345,1.439042 PG=C01 [X(H16O8)] 0 -0.1088165791 1.2205584766 -2.2900550482 0 0.6857068791 1.2245596342 -1.7207390596 0 -0.5039607162 0.3440561706 -2.1126931193 0 -0.6804353647 0.7102522098 1.4569232723 0 -1.2976766081 -2.0535572421 -1.8851904931 0 0.7390068401 -2.470616648 2.0397993599 0 1.2338931445 -1.9829140272 2.7095389648 0 -1.4517852182 -0.9396514604 1.2982386181 0 -1.4369446019 -1.1093911174 0.3294540031 0 -0.0791353314 -1.9484247569 1.8972420127 0 -2.3611580504 -1.0857439898 1.5867185977 0 -0.2168648132 1.5724214293 1.4321190975 0 -0.7335418026 2.1037071388 0.7898519734 0 -0.9216693522 -1.3242876313 -1.3767969323 0 0.0066474399 -1.5886201195 -1.1604199005 0 -1.5791383878 2.8830637018 -0.642151665 0 -1.090098936 2.34564198 -1.3076253711 0 -1.2801039124 3.7901721537 -0.7798844866 0 1.8543780739 1.0115081311 -0.2708490477 0 2.642872666 1.5333401055 -0.0791274313 0 1.1884813553 1.2450985184 0.4212630964 0 1.6415733963 -1.7569631084 -0.5283075395 0 1.4278022686 -2.057798693 0.3795873144 0 1.8337248509 -0.8016276362 -0.4275900039