Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-solo CONF9 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:2.8909,.8478,1.4971;2.223,1.4647,1.1315;3.6887,1.0345,.993;-1.6346,-2.0894,.2461;-2.6536,.3403,-2.2538;-1.4282,1.2305,1.0111;-1.1285,.3575,1.3291;-.5609,-1.394,1.455;-.4043,-1.851,2.2872;-1.7645,1.0319,.1201;.3121,-1.3738,.9795;-2.1779,-2.3181,-.5385;-1.5886,-2.8417,-1.0906;-1.9827,.177,-1.5842;-2.1219,-.7488,-1.2767;.9264,2.3205,.2861;.8704,3.2805,.3117;.0504,1.9862,.5987;.77,.4743,-1.93;.9048,1.2285,-1.3337;-.1968,.3403,-1.9101;1.7064,-1.2365,.0856;2.2006,-.5766,.6143;1.3906,-.7222,-.6861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083823/Gau-27153.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083823/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF9 #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 CONF9 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 4 4 5 6 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 23 16 8 12 14 7 10 18 8 9 11 14 22 13 15 15 21 17 18 20 20 21 24 23 24 0.98 0.962 1.8124 1.7686 1.7601 0.9814 0.9618 0.9762 0.9728 1.711 1.8455 0.9622 0.9944 1.9191 1.6618 0.9624 1.7352 0.9854 1.8228 0.962 0.9884 1.9536 0.9709 0.9763 1.8341 0.9795 0.9797 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 A36 2 2 3 7 7 10 6 4 4 4 7 7 9 6 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 16 11 11 23 1 1 1 6 6 6 7 8 8 8 8 8 8 10 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 3 23 23 10 18 18 8 7 9 11 9 11 11 14 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 23 24 24 104.3276 93.0629 102.3039 102.8243 102.0121 99.68 164.871 98.0754 120.3728 102.4241 124.0449 102.597 106.284 160.6619 104.269 96.3987 103.1885 128.4569 106.1555 122.9375 99.0572 90.4295 106.1609 120.8515 109.5655 97.6971 106.1139 125.3993 93.6327 103.3918 92.4795 103.4001 160.9081 100.8754 101.3402 103.5335 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 8 8 12 6 14 1 19 1 8 8 12 6 14 1 19 2 4 11 15 18 21 23 24 2 4 11 15 18 21 23 24 16 12 22 14 16 19 22 22 16 12 22 14 16 19 22 22 4 10 5 1 19 8 6 2 4 10 5 1 19 8 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.0685 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 170.2576 174.8704 171.0642 172.9281 173.0714 171.1167 170.9659 186.065 173.1268 178.2118 182.3665 182.395 186.7085 175.308 176.5173 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 3 3 3 23 23 23 2 2 3 3 7 7 7 10 10 10 7 7 9 9 11 11 10 18 7 18 6 6 6 4 4 7 7 9 9 6 6 6 4 4 4 13 13 13 5 5 10 10 15 15 2 17 18 21 24 20 20 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 16 16 16 16 16 16 12 12 12 12 12 12 7 7 10 10 8 8 8 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 22 22 22 22 17 18 20 17 18 20 11 24 11 24 2 17 20 2 17 20 13 15 13 15 13 15 8 8 14 14 4 9 11 23 24 23 24 23 24 5 15 21 5 10 21 5 10 21 20 24 20 24 20 24 19 19 19 16 16 11 23 11 23 -69.5392 164.834 69.5857 -171.2735 63.0997 -32.1486 -71.2533 31.5893 -175.8836 -73.041 -21.0419 -155.3842 76.8302 -125.7317 99.9259 -27.8597 131.7679 28.3856 -90.1168 166.5008 27.9572 -75.4252 19.975 -83.0129 -28.5638 76.2309 -41.5571 -176.9706 63.1791 160.508 54.6079 60.2015 -45.6986 -71.4882 -177.3882 172.7652 53.6601 -52.7824 -162.4769 -27.7907 63.6396 92.0349 -133.279 -41.8487 112.5931 -153.3335 -24.3987 69.6747 -123.0093 -28.9359 70.6989 -152.3407 -39.6166 62.2655 -42.1386 81.407 -21.0919 -22.175 -124.6739 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 416 280 497.5023138205 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= 2.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00160 0.00302 0.00330 0.00442 0.00550 0.00646 0.00741 0.00845 0.01036 0.01122 0.01325 0.01548 0.01896 0.02113 0.02708 0.03282 0.03560 0.03773 0.04035 0.04189 0.04294 0.04383 0.04623 0.04827 0.05022 0.05349 0.05423 0.05548 0.05641 0.05741 0.06002 0.06286 0.06411 0.06531 0.06922 0.07017 0.07266 0.07375 0.07645 0.07942 0.08150 0.08689 0.09089 0.09389 0.09836 0.10605 0.11220 0.11822 0.14514 0.44153 0.44419 0.46037 0.46646 0.47432 0.48359 0.49643 0.49960 0.50832 0.51056 0.53551 0.54972 0.55025 0.55072 0.55094 0.63459 -1.67649639e-07 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 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 1.85660 1.82349 3.46978 3.37805 3.36410 1.85825 1.82317 1.84991 1.84677 3.29911 3.48750 1.82358 1.87311 3.55179 3.26387 1.82378 3.33607 1.86300 3.46190 1.82314 1.86939 3.57980 1.84447 1.84917 3.48667 1.85318 1.85547 1.83491 1.62629 1.91968 1.80043 1.82141 1.76193 2.90162 1.63413 2.10470 1.85033 2.19373 1.77717 1.85827 2.85066 1.83671 1.71642 1.94460 2.22274 1.85816 2.18528 1.70152 1.49502 1.93647 2.11551 1.92099 1.69938 1.85590 2.20198 1.59885 1.81528 1.62251 1.82147 2.84381 1.77319 1.76827 1.80602 2.96891 2.95864 3.00882 2.95571 2.98063 3.03049 2.96011 2.97604 3.19542 3.10772 3.09818 3.23586 3.18676 3.21666 3.06839 3.08948 -1.06776 3.02136 1.39489 -2.98731 1.10181 -0.52466 -1.31747 0.47569 3.11437 -1.37566 -0.31738 -2.69507 1.36474 -2.16119 1.74430 -0.47907 2.55211 0.57363 -1.37662 2.92808 0.76653 -1.21195 0.40875 -1.42634 -0.42462 1.45574 -0.83867 3.13492 1.03235 2.77214 0.92551 1.10297 -0.74366 -1.22247 -3.06910 2.94828 0.89953 -1.03067 -2.88858 -0.59117 0.90254 1.49879 -2.48699 -0.99328 1.89002 -2.73185 -0.42644 1.23487 -2.09285 -0.43154 1.22743 -2.64938 -0.70061 1.10969 -0.73337 1.42094 -0.38072 -0.40072 -2.20238 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00000 0.00022 -0.00095 -0.00071 0.00006 0.00000 0.00002 0.00006 -0.00059 0.00013 -0.00001 0.00006 -0.00058 -0.00055 0.00001 -0.00043 0.00006 -0.00039 -0.00000 0.00005 -0.00013 0.00001 0.00002 -0.00089 -0.00001 0.00006 0.00000 -0.00016 -0.00058 -0.00024 -0.00006 0.00045 0.00042 -0.00001 0.00059 0.00036 -0.00053 -0.00058 0.00013 -0.00003 -0.00005 0.00039 -0.00004 -0.00092 -0.00001 0.00091 -0.00013 -0.00044 0.00037 0.00003 -0.00002 0.00024 0.00003 0.00002 -0.00043 0.00009 0.00001 0.00033 -0.00014 -0.00042 0.00045 0.00003 0.00016 -0.00043 -0.00027 0.00013 0.00010 -0.00035 0.00001 0.00026 0.00003 -0.00023 0.00053 -0.00035 -0.00014 -0.00052 -0.00023 -0.00027 -0.00092 -0.00097 -0.00060 -0.00027 -0.00032 0.00005 -0.00029 0.00010 -0.00015 0.00025 0.00007 0.00004 0.00020 0.00020 0.00017 0.00033 -0.00038 -0.00037 -0.00075 -0.00074 0.00024 0.00026 0.00040 0.00001 0.00040 0.00041 -0.00043 -0.00087 -0.00014 0.00052 0.00043 0.00064 0.00054 0.00143 0.00134 -0.00113 -0.00050 -0.00082 0.00128 0.00019 -0.00024 0.00115 0.00006 -0.00037 -0.00084 -0.00075 0.00022 0.00031 0.00050 0.00059 -0.00056 -0.00020 -0.00050 0.00071 0.00035 -0.00009 0.00025 -0.00021 0.00013 -0.00001 0.00000 0.00010 0.00005 -0.00005 0.00002 0.00000 0.00003 -0.00002 0.00017 -0.00024 0.00001 -0.00001 0.00040 0.00018 0.00001 -0.00002 0.00001 0.00014 0.00001 -0.00001 0.00014 0.00000 0.00000 0.00024 -0.00000 -0.00001 0.00001 0.00008 -0.00010 -0.00010 -0.00000 -0.00002 0.00003 -0.00002 0.00013 -0.00003 -0.00006 -0.00006 0.00002 0.00008 -0.00002 0.00002 -0.00003 -0.00016 0.00005 0.00007 0.00012 -0.00003 -0.00006 -0.00002 0.00008 0.00001 -0.00006 0.00003 -0.00004 0.00001 -0.00003 -0.00004 -0.00004 0.00002 -0.00003 -0.00000 -0.00037 0.00023 0.00019 -0.00013 0.00010 0.00007 0.00005 0.00012 -0.00043 -0.00027 -0.00007 0.00026 -0.00014 0.00003 -0.00016 -0.00010 -0.00038 -0.00020 -0.00018 -0.00029 -0.00012 -0.00009 -0.00027 -0.00029 -0.00029 -0.00032 -0.00003 -0.00001 -0.00002 0.00007 0.00009 0.00008 0.00001 0.00005 0.00008 0.00012 0.00006 0.00010 -0.00006 -0.00001 -0.00019 -0.00022 0.00005 -0.00007 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 0.00012 0.00012 0.00020 0.00010 0.00017 0.00048 0.00031 0.00026 0.00052 0.00035 0.00030 -0.00032 -0.00035 -0.00010 -0.00013 -0.00022 -0.00025 -0.00006 -0.00004 -0.00013 0.00020 0.00025 0.00007 0.00005 0.00006 0.00004 0.00007 0.00000 0.00032 -0.00090 -0.00076 0.00008 0.00001 0.00004 0.00004 -0.00042 -0.00011 -0.00000 0.00005 -0.00018 -0.00038 0.00001 -0.00045 0.00007 -0.00024 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00065 -0.00001 0.00005 0.00001 -0.00008 -0.00068 -0.00033 -0.00007 0.00043 0.00045 -0.00003 0.00072 0.00032 -0.00060 -0.00064 0.00014 0.00006 -0.00008 0.00041 -0.00007 -0.00108 0.00004 0.00098 -0.00001 -0.00047 0.00031 0.00001 0.00006 0.00025 -0.00002 0.00006 -0.00047 0.00010 -0.00003 0.00029 -0.00017 -0.00040 0.00042 0.00003 -0.00021 -0.00020 -0.00008 -0.00000 0.00019 -0.00028 0.00007 0.00037 -0.00041 -0.00050 0.00047 -0.00008 -0.00028 -0.00049 -0.00040 -0.00038 -0.00130 -0.00118 -0.00077 -0.00057 -0.00044 -0.00004 -0.00056 -0.00019 -0.00044 -0.00007 0.00004 0.00004 0.00018 0.00027 0.00026 0.00041 -0.00037 -0.00032 -0.00067 -0.00062 0.00030 0.00035 0.00034 0.00001 0.00022 0.00018 -0.00038 -0.00094 -0.00014 0.00048 0.00039 0.00061 0.00052 0.00155 0.00146 -0.00094 -0.00039 -0.00065 0.00176 0.00050 0.00002 0.00167 0.00041 -0.00007 -0.00116 -0.00110 0.00013 0.00018 0.00028 0.00034 -0.00062 -0.00024 -0.00063 0.00091 0.00060 -0.00002 0.00030 -0.00015 0.00016 1.85666 1.82349 3.47010 3.37715 3.36334 1.85833 1.82317 1.84995 1.84681 3.29869 3.48739 1.82358 1.87316 3.55161 3.26349 1.82379 3.33562 1.86307 3.46165 1.82315 1.86943 3.57981 1.84448 1.84919 3.48603 1.85317 1.85552 1.83493 1.62620 1.91900 1.80010 1.82135 1.76236 2.90206 1.63411 2.10542 1.85065 2.19313 1.77653 1.85841 2.85072 1.83664 1.71683 1.94452 2.22165 1.85819 2.18627 1.70152 1.49455 1.93677 2.11552 1.92105 1.69963 1.85588 2.20204 1.59838 1.81539 1.62248 1.82176 2.84364 1.77279 1.76869 1.80605 2.96870 2.95844 3.00874 2.95571 2.98083 3.03021 2.96018 2.97641 3.19502 3.10722 3.09865 3.23578 3.18648 3.21617 3.06799 3.08911 -1.06906 3.02018 1.39412 -2.98787 1.10137 -0.52469 -1.31803 0.47550 3.11393 -1.37572 -0.31734 -2.69504 1.36492 -2.16092 1.74456 -0.47867 2.55173 0.57330 -1.37729 2.92746 0.76683 -1.21160 0.40909 -1.42633 -0.42440 1.45593 -0.83905 3.13397 1.03221 2.77263 0.92590 1.10358 -0.74314 -1.22092 -3.06765 2.94735 0.89913 -1.03132 -2.88682 -0.59067 0.90256 1.50046 -2.48657 -0.99335 1.88886 -2.73296 -0.42631 1.23505 -2.09257 -0.43120 1.22681 -2.64961 -0.70124 1.11061 -0.73276 1.42092 -0.38042 -0.40088 -2.20222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001446 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.449381e-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 4 4 5 6 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 23 16 8 12 14 7 10 18 8 9 11 14 22 13 15 15 21 17 18 20 20 21 24 23 24 0.9825 0.9649 1.8361 1.7876 1.7802 0.9833 0.9648 0.9789 0.9773 1.7458 1.8455 0.965 0.9912 1.8795 1.7272 0.9651 1.7654 0.9859 1.832 0.9648 0.9892 1.8943 0.9761 0.9785 1.8451 0.9807 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 2 2 3 7 7 10 6 4 4 4 7 7 9 6 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 16 11 11 23 1 1 1 6 6 6 7 8 8 8 8 8 8 10 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 3 23 23 10 18 18 8 7 9 11 9 11 11 14 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 23 24 24 105.1328 93.1794 109.9897 103.1571 104.3593 100.9512 166.2505 93.629 120.5904 106.0159 125.6912 101.8244 106.4712 163.3309 105.236 98.3438 111.4172 127.3534 106.4645 125.2075 97.4901 85.6584 110.9513 121.2098 110.0647 97.3673 106.3354 126.1642 91.6072 104.008 92.9631 104.3624 162.9383 101.5963 101.3146 103.4775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 8 8 12 6 14 1 19 1 8 8 12 6 14 1 2 4 11 15 18 21 23 24 2 4 11 15 18 21 23 16 12 22 14 16 19 22 22 16 12 22 14 16 19 22 4 10 5 1 19 8 6 2 4 10 5 1 19 8 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5177 172.3927 169.3495 170.7777 173.6343 169.6021 170.5146 183.0843 178.0593 177.5128 185.4013 182.5879 184.3009 175.8056 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 3 3 3 23 23 23 2 2 3 3 7 7 7 10 10 10 7 7 9 9 11 11 10 18 7 18 6 6 6 4 4 7 7 9 9 6 6 6 4 4 4 13 13 13 5 5 10 10 15 15 2 17 18 21 24 20 20 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 16 16 16 16 16 16 12 12 12 12 12 12 7 7 10 10 8 8 8 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 22 22 22 17 18 20 17 18 20 11 24 11 24 2 17 20 2 17 20 13 15 13 15 13 15 8 8 14 14 4 9 11 23 24 23 24 23 24 5 15 21 5 10 21 5 10 21 20 24 20 24 20 24 19 19 19 16 16 11 23 11 -61.1783 173.111 79.9213 -171.1602 63.1291 -30.0606 -75.4853 27.2551 178.4403 -78.8193 -18.1846 -154.4164 78.1937 -123.827 99.9411 -27.4488 146.2249 32.8663 -78.8745 167.7668 43.9189 -69.4397 23.4198 -81.7231 -24.3287 83.408 -48.0522 179.6174 59.1491 158.8321 53.0279 63.1955 -42.6088 -70.0423 -175.8466 168.9241 51.539 -59.0528 -165.5034 -33.8715 51.7118 85.8743 -142.4939 -56.9105 108.2904 -156.5236 -24.4333 70.7528 -119.9117 -24.7256 70.3267 -151.798 -40.1423 63.5808 -42.0188 81.4138 -21.8137 -22.9598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226272091 PCM SMD-Coulomb. 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0.000000 0.982469 0.000000 0.964949 1.546401 0.000000 5.634591 5.423207 6.420611 0.000000 6.794162 6.119731 7.358647 3.690024 0.000000 4.387893 3.710580 5.198926 3.334752 3.557537 0.000000 4.101662 3.614342 4.980475 2.644035 3.886767 0.978929 0.000000 4.178223 4.095352 5.049222 1.780205 4.691437 2.806047 1.845506 0.000000 4.408249 4.490438 5.298657 2.418431 5.613927 3.509774 2.532812 0.964996 0.000000 4.886174 4.184365 5.624241 3.066718 2.581436 0.977267 1.532604 3.048926 3.894420 0.000000 3.501754 3.509966 4.295301 2.263916 4.816855 3.124233 2.266732 0.991208 1.567200 3.304517 0.000000 6.444532 6.165615 7.188333 0.983342 3.243728 3.821459 3.317252 2.752610 3.389025 3.332490 3.163722 0.000000 6.709788 6.520260 7.384259 1.548284 3.708223 4.609727 4.059583 3.202158 3.771508 4.098779 3.405617 0.965102 0.000000 5.891252 5.259276 6.489187 2.975322 0.964778 2.829646 3.044104 3.793303 4.735332 1.879526 3.870964 2.737591 3.246609 0.000000 6.067710 5.559915 6.727234 2.141803 1.562643 3.059685 2.986904 3.311318 4.205163 2.233297 3.498375 1.765372 2.300487 0.985857 0.000000 2.759739 1.787588 3.202940 5.181054 4.876673 2.726260 3.090940 4.259219 4.907663 3.030530 3.901322 5.732634 6.230370 4.152214 4.700648 0.000000 3.404589 2.431774 3.725397 5.997420 5.311982 3.207719 3.756175 5.109765 5.734762 3.527580 4.826316 6.504075 7.053809 4.704037 5.356054 0.964764 0.000000 3.203663 2.321083 3.847409 4.478110 4.309161 1.745812 2.203144 3.620516 4.298327 2.156652 3.466514 5.025573 5.626555 3.561622 4.045812 0.989236 1.564038 0.000000 4.045135 3.496613 4.319064 4.218789 3.478040 3.628631 3.698430 4.126961 5.004760 3.184679 3.537915 4.446871 4.586120 2.804852 3.280624 2.841910 3.552428 2.962935 0.000000 3.471566 2.766312 3.766398 4.542973 3.835129 3.205133 3.405450 4.140291 4.975628 2.957045 3.595259 4.893716 5.178228 3.132121 3.702899 1.894350 2.583847 2.161543 0.976051 0.000000 4.644188 4.044175 5.058658 3.633408 2.514925 3.171010 3.297269 3.853833 4.796851 2.523363 3.470989 3.726441 3.959109 1.831956 2.370563 3.143992 3.816877 2.965330 0.978541 1.540324 0.000000 2.804573 2.961434 3.288254 3.577760 5.272280 4.068297 3.477471 2.712248 3.193814 4.120278 1.727165 4.268694 4.251249 4.351988 4.209677 3.680463 4.636265 3.681385 2.817306 2.974406 3.208820 0.000000 1.836130 2.129958 2.348162 4.258331 5.798942 4.078672 3.560492 3.069711 3.438424 4.312803 2.150754 5.020596 5.115349 4.865146 4.846589 3.224035 4.137422 3.378762 3.107854 2.967532 3.629145 0.980663 0.000000 3.095501 2.963908 3.505386 3.555988 4.527205 3.758315 3.360584 3.016859 3.713144 3.631620 2.147699 4.091086 4.108485 3.647172 3.661613 3.238928 4.174139 3.275320 1.845069 2.131464 2.292931 0.981872 1.540974 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:-3.2462,.9253,.1568;-2.8894,.0315,.3542;-3.9866,.7742,-.4432;2.3726,1.3388,.2389;2.719,-2.2553,-.5219;.4102,-.861,1.7979;.4934,.099,1.6254;.7774,1.7719,.8997;.6461,2.6127,1.3549;1.013,-1.2584,1.1393;.1525,1.7684,.1303;3.1926,.9279,-.1157;3.3554,1.3719,-.957;2.0701,-1.5543,-.3863;2.5748,-.7078,-.3592;-1.9617,-1.4762,.603;-2.3688,-2.253,1.005;-1.1434,-1.2887,1.1262;-.365,-1.1954,-1.7311;-.994,-1.4374,-1.025;.5134,-1.3588,-1.3321;-.8842,1.5279,-1.2301;-1.7572,1.4212,-.7962;-.6464,.6126,-1.494; 1.2058427 0.7029534 0.6195490 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= 2.37D-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 6.96593249e-02 -7.13550602e-01 -8.34823516e-03 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 0.000074543 -0.001977984 0.002249255 -0.002331234 0.001793621 -0.001347212 0.003501631 0.000580608 -0.000749881 0.001422038 0.000953141 0.002301314 -0.001955196 0.000904860 -0.002117445 -0.000475124 0.002141377 0.001442717 0.000497599 -0.003079191 0.001136327 -0.002295737 0.001487236 -0.000195276 0.000222464 -0.001395026 0.002441032 -0.001265576 -0.000857217 -0.003334868 0.000482380 -0.000326357 0.000383898 -0.002684844 0.000084949 -0.000499562 0.001194855 -0.002658501 -0.001988586 0.001947619 0.001842406 0.001476285 -0.000716476 -0.001236745 0.000426058 0.001930171 -0.001636389 -0.001597485 0.000196874 0.002874672 0.000114608 -0.001307307 -0.000015437 0.000517846 0.002067620 -0.001641345 -0.001696330 0.001004514 0.003022020 0.002795797 -0.003130337 -0.000305161 -0.000201531 0.000942923 -0.002485650 -0.000673978 0.001262420 0.001113983 0.001205226 -0.000585818 0.000816129 -0.002088210 0.003501631 0.001678954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844958862757 -611.844959625456 -0.000000762699 -611.844959623640 0.000000001816 -611.844959635601 -0.000000011961 -611.844959635901 -0.000000000300 -611.844959635904 -0.000000000002 -611.844959636 6 6.097400085760e+02 -2.433790601595e+03 7.187011016536e+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) PT8413.800S Thu May 4 15:55:59 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 -0.725381 0.408998 0.313440 0.411933 0.354112 -0.680556 0.360787 -0.786215 0.344603 0.335237 0.428259 -0.712878 0.309912 -0.780798 0.417846 -0.775040 0.347445 0.417482 -0.725136 0.346270 0.393927 -0.752134 0.384944 0.362943 0.00000 -19.12819 -19.12817 -19.12791 -19.12487 -19.12264 -19.11654 -19.11354 -19.11346 -1.02812 -1.02059 -1.01692 -1.01035 -1.00781 -1.00339 -0.99525 -0.99080 -0.54416 -0.54098 -0.53836 -0.53059 -0.53007 -0.52269 -0.52014 -0.51813 -0.44044 -0.42482 -0.41573 -0.40655 -0.39842 -0.38898 -0.38677 -0.36830 -0.32927 -0.32849 -0.32689 -0.32431 -0.31986 -0.31946 -0.31740 -0.31285 0.00697 0.03750 0.05026 0.06473 0.07677 0.07963 0.10324 0.10604 0.11364 0.12358 0.13160 0.14244 0.14579 0.15246 0.15924 0.16424 0.17405 0.17702 0.17898 0.18968 0.19972 0.20346 0.21197 0.21943 0.22657 0.22973 0.23641 0.23827 0.25236 0.25817 0.26501 0.27075 0.27342 0.27501 0.28454 0.28668 0.29024 0.29358 0.29984 0.32719 0.34142 0.36624 0.38364 0.43798 0.44914 0.46487 0.46747 0.50293 0.50742 0.51696 0.53359 0.54230 0.54661 0.55412 0.56722 0.57774 0.59507 0.60813 0.61398 0.63198 0.64480 0.65635 0.66932 0.67502 0.91511 0.93602 0.94985 0.96091 0.97862 0.98408 0.99858 1.01786 1.02577 1.02844 1.03358 1.03989 1.05823 1.06199 1.06832 1.07477 1.08058 1.09123 1.09735 1.10085 1.10708 1.11253 1.12172 1.13368 1.21049 1.23784 1.24829 1.25635 1.27446 1.28845 1.29466 1.30133 1.33095 1.34436 1.35621 1.36277 1.38106 1.39695 1.41193 1.41661 1.42185 1.44252 1.46983 1.49286 1.49948 1.51686 1.54481 1.56115 1.58859 1.59265 1.60293 1.61012 1.62049 1.65415 1.68328 1.70070 1.70980 1.73675 1.74220 1.76815 1.77765 1.80334 1.83860 1.85471 2.01989 2.02730 2.04415 2.05613 2.06645 2.18142 2.24130 2.25534 2.28505 2.30752 2.32821 2.34240 2.36708 2.37149 2.42978 2.45024 2.51976 2.53840 2.56050 2.59160 2.59965 2.66253 2.68059 2.70340 2.70954 2.71564 2.74418 2.75987 2.78461 2.81587 2.83514 2.86512 3.06898 3.06979 3.07772 3.09385 3.09834 3.10502 3.11931 3.12146 3.13249 3.14901 3.16258 3.16816 3.17533 3.18176 3.18486 3.19351 3.30156 3.30392 3.32166 3.32608 3.32984 3.35297 3.36122 3.38827 3.67769 3.68442 3.69881 3.71868 3.72908 3.72932 3.74946 3.76573 3.89919 3.90311 3.91486 3.92649 3.93690 3.93869 3.94226 3.95525 4.99746 5.00550 5.00869 5.01357 5.02933 5.03640 5.05160 5.07320 5.36113 5.37764 5.39143 5.43833 5.45036 5.46913 5.47866 5.49565 5.64746 5.65249 5.66777 5.67159 5.68182 5.69886 5.74210 5.74796 49.87212 49.87829 49.90516 49.90911 49.92360 49.93560 49.94728 49.97556 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 -0.738145 0.410678 0.320405 0.414698 0.355775 -0.697260 0.365807 -0.769353 0.347079 0.341639 0.411651 -0.729067 0.318846 -0.769071 0.412959 -0.760680 0.349545 0.408698 -0.730296 0.349545 0.390658 -0.743108 0.380919 0.358077 -0.00000 1.90490463e-01 -5.80832172e-01 1.93199763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4842 -1.4763 0.4911 1.6295 -42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054 8.8710 6.9164 -15.7874 5.5660 -7.1403 0.6054 -40.1135 -10.6951 8.8149 19.8396 -37.4423 -42.2955 7.3249 14.0488 23.3314 10.3702 -1141.9486 -513.8565 -513.1134 -11.0913 -16.0925 33.1787 28.2716 -33.7933 10.8445 -244.9016 -267.4924 -183.3800 -54.6996 -39.2761 26.9847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449596 5.704E-9 1.972E-5 -3.7738503,8.1101897,-4.3363393,6.1242703,7.5395448,-2.3669442 C01 [X(H16O8)] -0.4190097 0.4448342 -0.1937322 -0.000002220 -0.000002302 0.000000425 -0.000006922 0.000021588 -0.000012514 0.000013861 -0.000011750 -0.000013834 0.000028827 0.000007136 0.000037181 -0.000025478 0.000022340 0.000018940 -0.000017724 0.000081230 0.000010952 0.000015512 -0.000052326 -0.000015365 -0.000024139 -0.000027120 -0.000009659 0.000006074 0.000008668 0.000016436 0.000007553 -0.000032420 0.000031526 0.000008604 0.000014570 -0.000006587 -0.000027505 0.000027493 -0.000025698 0.000005874 -0.000010208 -0.000001473 0.000003093 0.000009595 -0.000029881 -0.000004393 -0.000036913 0.000005038 0.000037305 -0.000019385 0.000013209 -0.000002558 0.000012424 0.000012287 -0.000002941 -0.000000195 -0.000004233 0.000010497 -0.000002225 -0.000013265 -0.000016019 0.000008595 0.000003411 -0.000016028 -0.000003341 0.000004334 0.000001695 -0.000012702 -0.000019108 0.000004033 -0.000007255 0.000002163 0.000002998 0.000004503 -0.000004284 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0258;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-solo CONF9 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0259;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; Optimization 8h2O-solo CONF9 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/CONF9/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 4 4 5 6 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 23 16 8 12 14 7 10 18 8 9 11 14 22 13 15 15 21 17 18 20 20 21 24 23 24 0.9825 0.9649 1.8361 1.7876 1.7802 0.9833 0.9648 0.9789 0.9773 1.7458 1.8455 0.965 0.9912 1.8795 1.7272 0.9651 1.7654 0.9859 1.832 0.9648 0.9892 1.8943 0.9761 0.9785 1.8451 0.9807 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 2 2 3 7 7 10 6 4 4 4 7 7 9 6 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 16 11 11 23 1 1 1 6 6 6 7 8 8 8 8 8 8 10 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 3 23 23 10 18 18 8 7 9 11 9 11 11 14 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 23 24 24 105.1328 93.1794 109.9897 103.1571 104.3593 100.9512 166.2505 93.629 120.5904 106.0159 125.6912 101.8244 106.4712 163.3309 105.236 98.3438 111.4172 127.3534 106.4645 125.2075 97.4901 85.6584 110.9513 121.2098 110.0647 97.3673 106.3354 126.1642 91.6072 104.008 92.9631 104.3624 162.9383 101.5963 101.3146 103.4775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 8 8 12 6 14 1 19 1 8 8 12 6 14 1 19 2 4 11 15 18 21 23 24 2 4 11 15 18 21 23 24 16 12 22 14 16 19 22 22 16 12 22 14 16 19 22 22 4 10 5 1 19 8 6 2 4 10 5 1 19 8 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.1061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5177 172.3927 169.3495 170.7777 173.6343 169.6021 170.5146 183.0843 178.0593 177.5128 185.4013 182.5879 184.3009 175.8056 177.0144 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 3 3 3 23 23 23 2 2 3 3 7 7 7 10 10 10 7 7 9 9 11 11 10 18 7 18 6 6 6 4 4 7 7 9 9 6 6 6 4 4 4 13 13 13 5 5 10 10 15 15 2 17 18 21 24 20 20 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 16 16 16 16 16 16 12 12 12 12 12 12 7 7 10 10 8 8 8 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 22 22 22 22 17 18 20 17 18 20 11 24 11 24 2 17 20 2 17 20 13 15 13 15 13 15 8 8 14 14 4 9 11 23 24 23 24 23 24 5 15 21 5 10 21 5 10 21 20 24 20 24 20 24 19 19 19 16 16 11 23 11 23 -61.1783 173.111 79.9213 -171.1602 63.1291 -30.0606 -75.4853 27.2551 178.4403 -78.8193 -18.1846 -154.4164 78.1937 -123.827 99.9411 -27.4488 146.2249 32.8663 -78.8745 167.7668 43.9189 -69.4397 23.4198 -81.7231 -24.3287 83.408 -48.0522 179.6174 59.1491 158.8321 53.0279 63.1955 -42.6088 -70.0423 -175.8466 168.9241 51.539 -59.0528 -165.5034 -33.8715 51.7118 85.8743 -142.4939 -56.9105 108.2904 -156.5236 -24.4333 70.7528 -119.9117 -24.7256 70.3267 -151.798 -40.1423 63.5808 -42.0188 81.4138 -21.8137 -22.9598 -126.1873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00030 0.00039 0.00074 0.00087 0.00099 0.00130 0.00160 0.00170 0.00242 0.00279 0.00360 0.00422 0.00438 0.00501 0.00574 0.00591 0.00683 0.00776 0.00794 0.00816 0.00862 0.00913 0.01008 0.01050 0.01075 0.01152 0.01193 0.01242 0.01262 0.01363 0.01391 0.01433 0.01501 0.01515 0.01591 0.01652 0.01732 0.01883 0.01905 0.01967 0.02026 0.04045 0.04489 0.04776 0.04976 0.05112 0.05162 0.05568 0.06199 0.38567 0.38897 0.40268 0.41743 0.42454 0.43270 0.44639 0.45021 0.45917 0.46674 0.46966 0.52695 0.52711 0.52729 0.52795 0.52838 Angle between quadratic step and forces= 71.39 degrees. 1 2 3 0.00183016 0.00000704 0.00000000 0.00000810 0.00000334 0.00000334 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 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 1.85660 1.82349 3.46978 3.37805 3.36410 1.85825 1.82317 1.84991 1.84677 3.29911 3.48750 1.82358 1.87311 3.55179 3.26387 1.82378 3.33607 1.86300 3.46190 1.82314 1.86939 3.57980 1.84447 1.84917 3.48667 1.85318 1.85547 1.83491 1.62629 1.91968 1.80043 1.82141 1.76193 2.90162 1.63413 2.10470 1.85033 2.19373 1.77717 1.85827 2.85066 1.83671 1.71642 1.94460 2.22274 1.85816 2.18528 1.70152 1.49502 1.93647 2.11551 1.92099 1.69938 1.85590 2.20198 1.59885 1.81528 1.62251 1.82147 2.84381 1.77319 1.76827 1.80602 2.96891 2.95864 3.00882 2.95571 2.98063 3.03049 2.96011 2.97604 3.19542 3.10772 3.09818 3.23586 3.18676 3.21666 3.06839 3.08948 -1.06776 3.02136 1.39489 -2.98731 1.10181 -0.52466 -1.31747 0.47569 3.11437 -1.37566 -0.31738 -2.69507 1.36474 -2.16119 1.74430 -0.47907 2.55211 0.57363 -1.37662 2.92808 0.76653 -1.21195 0.40875 -1.42634 -0.42462 1.45574 -0.83867 3.13492 1.03235 2.77214 0.92551 1.10297 -0.74366 -1.22247 -3.06910 2.94828 0.89953 -1.03067 -2.88858 -0.59117 0.90254 1.49879 -2.48699 -0.99328 1.89002 -2.73185 -0.42644 1.23487 -2.09285 -0.43154 1.22743 -2.64938 -0.70061 1.10969 -0.73337 1.42094 -0.38072 -0.40072 -2.20238 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00016 -0.00111 -0.00039 0.00006 0.00002 0.00015 0.00007 0.00004 -0.00083 0.00002 0.00002 0.00011 0.00031 0.00003 -0.00085 0.00010 0.00065 0.00003 0.00004 0.00137 -0.00004 -0.00007 0.00087 0.00002 -0.00003 0.00012 0.00014 -0.00155 -0.00054 -0.00018 0.00094 0.00009 0.00024 0.00350 -0.00070 -0.00231 -0.00140 0.00011 0.00186 -0.00009 0.00130 0.00070 -0.00698 0.00014 0.00643 -0.00024 -0.00114 0.00020 -0.00075 0.00066 0.00071 -0.00017 0.00097 -0.00154 0.00011 0.00010 0.00011 -0.00021 -0.00038 0.00066 0.00002 -0.00056 -0.00003 -0.00017 -0.00027 0.00054 -0.00107 0.00016 0.00051 -0.00049 -0.00116 0.00088 0.00007 -0.00011 -0.00055 -0.00058 -0.00002 -0.00400 -0.00354 -0.00219 -0.00237 -0.00192 -0.00056 -0.00055 0.00008 -0.00053 0.00010 0.00177 0.00255 0.00210 0.00206 0.00284 0.00239 -0.00055 -0.00158 -0.00094 -0.00197 0.00089 -0.00014 -0.00221 -0.00299 -0.00013 -0.00018 0.00279 -0.00077 0.00194 0.00097 0.00080 0.00117 0.00100 0.00464 0.00446 -0.00476 -0.00094 -0.00102 0.01123 0.00280 0.00147 0.01062 0.00220 0.00087 -0.00755 -0.00752 -0.00042 -0.00039 0.00026 0.00029 -0.00491 -0.00426 -0.00540 0.00581 0.00566 -0.00097 -0.00075 -0.00116 -0.00095 0.00009 0.00001 0.00016 -0.00111 -0.00039 0.00006 0.00002 0.00015 0.00008 0.00004 -0.00083 0.00002 0.00002 0.00011 0.00031 0.00003 -0.00085 0.00010 0.00065 0.00003 0.00005 0.00137 -0.00004 -0.00007 0.00087 0.00002 -0.00003 0.00012 0.00014 -0.00155 -0.00054 -0.00018 0.00094 0.00009 0.00024 0.00350 -0.00070 -0.00232 -0.00140 0.00011 0.00186 -0.00009 0.00130 0.00070 -0.00697 0.00012 0.00643 -0.00024 -0.00114 0.00019 -0.00075 0.00066 0.00071 -0.00017 0.00097 -0.00155 0.00011 0.00010 0.00011 -0.00021 -0.00039 0.00066 0.00002 -0.00056 -0.00003 -0.00017 -0.00026 0.00053 -0.00107 0.00016 0.00050 -0.00049 -0.00116 0.00088 0.00008 -0.00011 -0.00055 -0.00058 -0.00002 -0.00400 -0.00354 -0.00219 -0.00237 -0.00192 -0.00056 -0.00055 0.00008 -0.00053 0.00010 0.00177 0.00255 0.00210 0.00206 0.00284 0.00239 -0.00055 -0.00158 -0.00094 -0.00197 0.00089 -0.00014 -0.00220 -0.00299 -0.00013 -0.00018 0.00279 -0.00077 0.00194 0.00097 0.00080 0.00118 0.00100 0.00464 0.00446 -0.00476 -0.00094 -0.00102 0.01122 0.00281 0.00148 0.01061 0.00220 0.00087 -0.00757 -0.00753 -0.00042 -0.00039 0.00026 0.00029 -0.00491 -0.00426 -0.00540 0.00581 0.00566 -0.00097 -0.00075 -0.00117 -0.00095 1.85668 1.82350 3.46994 3.37694 3.36371 1.85830 1.82318 1.85006 1.84684 3.29914 3.48668 1.82360 1.87313 3.55190 3.26418 1.82380 3.33522 1.86310 3.46254 1.82317 1.86943 3.58117 1.84443 1.84910 3.48755 1.85321 1.85544 1.83503 1.62643 1.91813 1.79989 1.82123 1.76288 2.90171 1.63437 2.10820 1.84962 2.19141 1.77577 1.85838 2.85252 1.83662 1.71772 1.94530 2.21577 1.85827 2.19171 1.70128 1.49388 1.93666 2.11476 1.92165 1.70009 1.85573 2.20295 1.59730 1.81539 1.62261 1.82158 2.84360 1.77280 1.76893 1.80604 2.96835 2.95861 3.00865 2.95544 2.98117 3.02942 2.96028 2.97654 3.19494 3.10656 3.09906 3.23594 3.18666 3.21610 3.06780 3.08947 -1.07176 3.01781 1.39270 -2.98968 1.09989 -0.52522 -1.31802 0.47578 3.11384 -1.37555 -0.31561 -2.69252 1.36683 -2.15912 1.74715 -0.47668 2.55156 0.57205 -1.37756 2.92611 0.76742 -1.21209 0.40655 -1.42933 -0.42474 1.45556 -0.83587 3.13414 1.03429 2.77312 0.92631 1.10414 -0.74267 -1.21783 -3.06464 2.94352 0.89858 -1.03168 -2.87736 -0.58836 0.90402 1.50940 -2.48479 -0.99241 1.88246 -2.73939 -0.42686 1.23448 -2.09259 -0.43125 1.22253 -2.65363 -0.70602 1.11550 -0.72771 1.41997 -0.38148 -0.40189 -2.20333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009320 0.001831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.513306e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.5174349547 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) -0.0221721606 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982469 0.000000 0.964949 1.546401 0.000000 5.634591 5.423207 6.420611 0.000000 6.794162 6.119731 7.358647 3.690024 0.000000 4.387893 3.710580 5.198926 3.334752 3.557537 0.000000 4.101662 3.614342 4.980475 2.644035 3.886767 0.978929 0.000000 4.178223 4.095352 5.049222 1.780205 4.691437 2.806047 1.845506 0.000000 4.408249 4.490438 5.298657 2.418431 5.613927 3.509774 2.532812 0.964996 0.000000 4.886174 4.184365 5.624241 3.066718 2.581436 0.977267 1.532604 3.048926 3.894420 0.000000 3.501754 3.509966 4.295301 2.263916 4.816855 3.124233 2.266732 0.991208 1.567200 3.304517 0.000000 6.444532 6.165615 7.188333 0.983342 3.243728 3.821459 3.317252 2.752610 3.389025 3.332490 3.163722 0.000000 6.709788 6.520260 7.384259 1.548284 3.708223 4.609727 4.059583 3.202158 3.771508 4.098779 3.405617 0.965102 0.000000 5.891252 5.259276 6.489187 2.975322 0.964778 2.829646 3.044104 3.793303 4.735332 1.879526 3.870964 2.737591 3.246609 0.000000 6.067710 5.559915 6.727234 2.141803 1.562643 3.059685 2.986904 3.311318 4.205163 2.233297 3.498375 1.765372 2.300487 0.985857 0.000000 2.759739 1.787588 3.202940 5.181054 4.876673 2.726260 3.090940 4.259219 4.907663 3.030530 3.901322 5.732634 6.230370 4.152214 4.700648 0.000000 3.404589 2.431774 3.725397 5.997420 5.311982 3.207719 3.756175 5.109765 5.734762 3.527580 4.826316 6.504075 7.053809 4.704037 5.356054 0.964764 0.000000 3.203663 2.321083 3.847409 4.478110 4.309161 1.745812 2.203144 3.620516 4.298327 2.156652 3.466514 5.025573 5.626555 3.561622 4.045812 0.989236 1.564038 0.000000 4.045135 3.496613 4.319064 4.218789 3.478040 3.628631 3.698430 4.126961 5.004760 3.184679 3.537915 4.446871 4.586120 2.804852 3.280624 2.841910 3.552428 2.962935 0.000000 3.471566 2.766312 3.766398 4.542973 3.835129 3.205133 3.405450 4.140291 4.975628 2.957045 3.595259 4.893716 5.178228 3.132121 3.702899 1.894350 2.583847 2.161543 0.976051 0.000000 4.644188 4.044175 5.058658 3.633408 2.514925 3.171010 3.297269 3.853833 4.796851 2.523363 3.470989 3.726441 3.959109 1.831956 2.370563 3.143992 3.816877 2.965330 0.978541 1.540324 0.000000 2.804573 2.961434 3.288254 3.577760 5.272280 4.068297 3.477471 2.712248 3.193814 4.120278 1.727165 4.268694 4.251249 4.351988 4.209677 3.680463 4.636265 3.681385 2.817306 2.974406 3.208820 0.000000 1.836130 2.129958 2.348162 4.258331 5.798942 4.078672 3.560492 3.069711 3.438424 4.312803 2.150754 5.020596 5.115349 4.865146 4.846589 3.224035 4.137422 3.378762 3.107854 2.967532 3.629145 0.980663 0.000000 3.095501 2.963908 3.505386 3.555988 4.527205 3.758315 3.360584 3.016859 3.713144 3.631620 2.147699 4.091086 4.108485 3.647172 3.661613 3.238928 4.174139 3.275320 1.845069 2.131464 2.292931 0.981872 1.540974 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:-3.2462,.9253,.1568;-2.8894,.0315,.3542;-3.9866,.7742,-.4432;2.3726,1.3388,.2389;2.719,-2.2553,-.5219;.4102,-.861,1.7979;.4934,.099,1.6254;.7774,1.7719,.8997;.6461,2.6127,1.3549;1.013,-1.2584,1.1393;.1525,1.7684,.1303;3.1926,.9279,-.1157;3.3554,1.3719,-.957;2.0701,-1.5543,-.3863;2.5748,-.7078,-.3592;-1.9617,-1.4762,.603;-2.3688,-2.253,1.005;-1.1434,-1.2887,1.1262;-.365,-1.1954,-1.7311;-.994,-1.4374,-1.025;.5134,-1.3588,-1.3321;-.8842,1.5279,-1.2301;-1.7572,1.4212,-.7962;-.6464,.6126,-1.494; 1.2058427 0.7029534 0.6195490 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= 2.37D-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 -611.844959635921 -611.844959636 1 6.097400073867e+02 -2.433790596984e+03 7.187010982327e+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= 3.49D+01 1.28D+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= 1.24D+00 1.55D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.24D-02 1.05D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.22D-05 6.08D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.59D-08 2.34D-05. 41 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.90D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.66D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 404 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.266 -0.349 88.337 -0.861 0.668 83.889 84.492 -0.721 82.665 -1.033 0.546 77.572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3162.200S Thu May 4 16:02:36 2023 -19.12819 -19.12817 -19.12791 -19.12487 -19.12264 -19.11654 -19.11354 -19.11346 -1.02812 -1.02059 -1.01692 -1.01035 -1.00781 -1.00339 -0.99525 -0.99080 -0.54416 -0.54098 -0.53836 -0.53059 -0.53007 -0.52269 -0.52014 -0.51813 -0.44044 -0.42482 -0.41573 -0.40655 -0.39842 -0.38898 -0.38677 -0.36830 -0.32927 -0.32849 -0.32689 -0.32431 -0.31986 -0.31946 -0.31740 -0.31285 0.00697 0.03750 0.05026 0.06473 0.07677 0.07963 0.10324 0.10604 0.11364 0.12358 0.13160 0.14244 0.14579 0.15246 0.15924 0.16424 0.17405 0.17702 0.17898 0.18968 0.19972 0.20346 0.21197 0.21943 0.22657 0.22973 0.23641 0.23827 0.25236 0.25817 0.26501 0.27075 0.27342 0.27501 0.28454 0.28668 0.29024 0.29358 0.29984 0.32719 0.34142 0.36624 0.38364 0.43798 0.44914 0.46487 0.46747 0.50293 0.50742 0.51696 0.53359 0.54230 0.54661 0.55412 0.56722 0.57774 0.59507 0.60813 0.61398 0.63198 0.64480 0.65635 0.66932 0.67502 0.91511 0.93602 0.94985 0.96091 0.97862 0.98408 0.99858 1.01786 1.02577 1.02844 1.03358 1.03989 1.05823 1.06199 1.06832 1.07477 1.08058 1.09123 1.09735 1.10085 1.10708 1.11253 1.12172 1.13368 1.21049 1.23784 1.24829 1.25635 1.27446 1.28845 1.29466 1.30133 1.33095 1.34436 1.35621 1.36277 1.38106 1.39695 1.41193 1.41661 1.42185 1.44252 1.46983 1.49286 1.49948 1.51686 1.54481 1.56115 1.58859 1.59265 1.60293 1.61012 1.62049 1.65415 1.68328 1.70070 1.70980 1.73675 1.74220 1.76815 1.77765 1.80334 1.83860 1.85471 2.01989 2.02730 2.04415 2.05613 2.06645 2.18142 2.24130 2.25534 2.28505 2.30752 2.32821 2.34240 2.36708 2.37149 2.42978 2.45024 2.51976 2.53840 2.56050 2.59160 2.59965 2.66253 2.68059 2.70340 2.70954 2.71564 2.74418 2.75987 2.78461 2.81587 2.83514 2.86512 3.06898 3.06979 3.07772 3.09385 3.09834 3.10502 3.11931 3.12146 3.13249 3.14901 3.16258 3.16816 3.17533 3.18176 3.18486 3.19351 3.30156 3.30392 3.32166 3.32608 3.32984 3.35297 3.36122 3.38827 3.67769 3.68442 3.69881 3.71868 3.72908 3.72932 3.74946 3.76573 3.89919 3.90311 3.91486 3.92649 3.93690 3.93869 3.94226 3.95525 4.99746 5.00550 5.00869 5.01357 5.02933 5.03640 5.05160 5.07320 5.36113 5.37764 5.39143 5.43833 5.45036 5.46913 5.47866 5.49565 5.64746 5.65249 5.66777 5.67159 5.68182 5.69886 5.74210 5.74796 49.87212 49.87829 49.90516 49.90911 49.92360 49.93560 49.94728 49.97556 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 -0.738145 0.410678 0.320405 0.414698 0.355775 -0.697260 0.365807 -0.769353 0.347079 0.341639 0.411651 -0.729067 0.318846 -0.769071 0.412959 -0.760680 0.349545 0.408698 -0.730296 0.349545 0.390658 -0.743108 0.380919 0.358077 -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 -0.007062 0.010185 -0.010622 0.004477 -0.000337 -0.002437 0.009907 -0.004112 -0.00000 1.90490431e-01 -5.80832102e-01 1.93199511e-01 9.12661217e+01 -3.49220987e-01 8.83370234e+01 -8.60920736e-01 6.67632441e-01 8.38893065e+01 -12.5058 -0.0002 0.0009 0.0010 7.7590 12.2785 39.3819 44.8836 48.9584 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449596 7.952E-10 1.973E-5 0.1959024 0.2160073 -611.6289524 -611.6280082 -611.6961256 -3.7738512,8.1101902,-4.3363389,6.1242704,7.5395446,-2.3669442 C01 [X(H16O8)] -0.4190096 0.444834 -0.1937324 -0.9748595 0.0794732 -0.2023939 0.1029236 -0.9740752 -0.1624557 -0.2166717 -0.1440806 -0.8894435 0.74 -0.2709577 0.2047217 -0.253736 0.5252492 -0.0716568 0.1889162 -0.0723303 0.4827708 0.3538616 -0.0113131 0.0302312 -0.0639421 0.3572108 0.0642958 0.0588954 0.0578801 0.3804697 0.6130959 0.1574404 0.2568079 0.1635918 0.4304339 0.1347165 0.2834301 0.1297848 0.7295711 0.3271285 -0.0196414 -0.0674153 -0.0668656 0.3828364 -0.0269407 -0.0452048 0.0122316 0.3818588 -1.1298827 -0.0855013 -0.0011852 -0.0912634 -0.9933907 0.1080466 -0.0095505 0.0965372 -0.9986039 0.4615389 -0.1654832 0.0252162 -0.1388867 0.7629594 -0.1170477 0.0343664 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0.000016426 0.000007552 -0.000032420 0.000031521 0.000008590 0.000014565 -0.000006578 -0.000027529 0.000027495 -0.000025706 0.000005879 -0.000010217 -0.000001483 0.000003090 0.000009589 -0.000029875 -0.000004390 -0.000036908 0.000005034 0.000037295 -0.000019382 0.000013213 -0.000002559 0.000012415 0.000012288 -0.000002928 -0.000000186 -0.000004238 0.000010490 -0.000002221 -0.000013260 -0.000016020 0.000008588 0.000003404 -0.000016018 -0.000003337 0.000004333 0.000001697 -0.000012688 -0.000019108 0.000004028 -0.000007264 0.000002156 0.000003004 0.000004498 -0.000004279 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0258;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0259;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; 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 CONF9 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 40 493.5174349547 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) -0.0221721606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982469 0.000000 0.964949 1.546401 0.000000 5.634591 5.423207 6.420611 0.000000 6.794162 6.119731 7.358647 3.690024 0.000000 4.387893 3.710580 5.198926 3.334752 3.557537 0.000000 4.101662 3.614342 4.980475 2.644035 3.886767 0.978929 0.000000 4.178223 4.095352 5.049222 1.780205 4.691437 2.806047 1.845506 0.000000 4.408249 4.490438 5.298657 2.418431 5.613927 3.509774 2.532812 0.964996 0.000000 4.886174 4.184365 5.624241 3.066718 2.581436 0.977267 1.532604 3.048926 3.894420 0.000000 3.501754 3.509966 4.295301 2.263916 4.816855 3.124233 2.266732 0.991208 1.567200 3.304517 0.000000 6.444532 6.165615 7.188333 0.983342 3.243728 3.821459 3.317252 2.752610 3.389025 3.332490 3.163722 0.000000 6.709788 6.520260 7.384259 1.548284 3.708223 4.609727 4.059583 3.202158 3.771508 4.098779 3.405617 0.965102 0.000000 5.891252 5.259276 6.489187 2.975322 0.964778 2.829646 3.044104 3.793303 4.735332 1.879526 3.870964 2.737591 3.246609 0.000000 6.067710 5.559915 6.727234 2.141803 1.562643 3.059685 2.986904 3.311318 4.205163 2.233297 3.498375 1.765372 2.300487 0.985857 0.000000 2.759739 1.787588 3.202940 5.181054 4.876673 2.726260 3.090940 4.259219 4.907663 3.030530 3.901322 5.732634 6.230370 4.152214 4.700648 0.000000 3.404589 2.431774 3.725397 5.997420 5.311982 3.207719 3.756175 5.109765 5.734762 3.527580 4.826316 6.504075 7.053809 4.704037 5.356054 0.964764 0.000000 3.203663 2.321083 3.847409 4.478110 4.309161 1.745812 2.203144 3.620516 4.298327 2.156652 3.466514 5.025573 5.626555 3.561622 4.045812 0.989236 1.564038 0.000000 4.045135 3.496613 4.319064 4.218789 3.478040 3.628631 3.698430 4.126961 5.004760 3.184679 3.537915 4.446871 4.586120 2.804852 3.280624 2.841910 3.552428 2.962935 0.000000 3.471566 2.766312 3.766398 4.542973 3.835129 3.205133 3.405450 4.140291 4.975628 2.957045 3.595259 4.893716 5.178228 3.132121 3.702899 1.894350 2.583847 2.161543 0.976051 0.000000 4.644188 4.044175 5.058658 3.633408 2.514925 3.171010 3.297269 3.853833 4.796851 2.523363 3.470989 3.726441 3.959109 1.831956 2.370563 3.143992 3.816877 2.965330 0.978541 1.540324 0.000000 2.804573 2.961434 3.288254 3.577760 5.272280 4.068297 3.477471 2.712248 3.193814 4.120278 1.727165 4.268694 4.251249 4.351988 4.209677 3.680463 4.636265 3.681385 2.817306 2.974406 3.208820 0.000000 1.836130 2.129958 2.348162 4.258331 5.798942 4.078672 3.560492 3.069711 3.438424 4.312803 2.150754 5.020596 5.115349 4.865146 4.846589 3.224035 4.137422 3.378762 3.107854 2.967532 3.629145 0.980663 0.000000 3.095501 2.963908 3.505386 3.555988 4.527205 3.758315 3.360584 3.016859 3.713144 3.631620 2.147699 4.091086 4.108485 3.647172 3.661613 3.238928 4.174139 3.275320 1.845069 2.131464 2.292931 0.981872 1.540974 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:-3.2462,.9253,.1568;-2.8894,.0315,.3542;-3.9866,.7742,-.4432;2.3726,1.3388,.2389;2.719,-2.2553,-.5219;.4102,-.861,1.7979;.4934,.099,1.6254;.7774,1.7719,.8997;.6461,2.6127,1.3549;1.013,-1.2584,1.1393;.1525,1.7684,.1303;3.1926,.9279,-.1157;3.3554,1.3719,-.957;2.0701,-1.5543,-.3863;2.5748,-.7078,-.3592;-1.9617,-1.4762,.603;-2.3688,-2.253,1.005;-1.1434,-1.2887,1.1262;-.365,-1.1954,-1.7311;-.994,-1.4374,-1.025;.5134,-1.3588,-1.3321;-.8842,1.5279,-1.2301;-1.7572,1.4212,-.7962;-.6464,.6126,-1.494; 1.2058427 0.7029534 0.6195490 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= 2.37D-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 -611.844959635921 -611.844959636 1 6.097400091164e+02 -2.433790597364e+03 7.187010968827e+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. PT66.600S Thu May 4 16:02:44 2023 -19.12819 -19.12817 -19.12791 -19.12487 -19.12264 -19.11654 -19.11354 -19.11346 -1.02812 -1.02059 -1.01692 -1.01035 -1.00781 -1.00339 -0.99525 -0.99080 -0.54416 -0.54098 -0.53836 -0.53059 -0.53007 -0.52269 -0.52014 -0.51813 -0.44044 -0.42482 -0.41573 -0.40655 -0.39842 -0.38898 -0.38677 -0.36830 -0.32927 -0.32849 -0.32689 -0.32431 -0.31986 -0.31946 -0.31740 -0.31285 0.00697 0.03750 0.05026 0.06473 0.07677 0.07963 0.10324 0.10604 0.11364 0.12358 0.13160 0.14244 0.14579 0.15246 0.15924 0.16424 0.17405 0.17702 0.17898 0.18968 0.19972 0.20346 0.21197 0.21943 0.22657 0.22973 0.23641 0.23827 0.25236 0.25817 0.26501 0.27075 0.27342 0.27501 0.28454 0.28668 0.29024 0.29358 0.29984 0.32719 0.34142 0.36624 0.38364 0.43798 0.44914 0.46487 0.46747 0.50293 0.50742 0.51696 0.53359 0.54230 0.54661 0.55412 0.56722 0.57774 0.59507 0.60813 0.61398 0.63198 0.64480 0.65635 0.66932 0.67502 0.91511 0.93602 0.94985 0.96091 0.97862 0.98408 0.99858 1.01786 1.02577 1.02844 1.03358 1.03989 1.05823 1.06199 1.06832 1.07477 1.08058 1.09123 1.09735 1.10085 1.10708 1.11253 1.12172 1.13368 1.21049 1.23784 1.24829 1.25635 1.27446 1.28845 1.29466 1.30133 1.33095 1.34436 1.35621 1.36277 1.38106 1.39695 1.41193 1.41661 1.42185 1.44252 1.46983 1.49286 1.49948 1.51686 1.54481 1.56115 1.58859 1.59265 1.60293 1.61012 1.62049 1.65415 1.68328 1.70070 1.70980 1.73675 1.74220 1.76815 1.77765 1.80334 1.83860 1.85471 2.01989 2.02730 2.04415 2.05613 2.06645 2.18142 2.24130 2.25534 2.28505 2.30752 2.32821 2.34240 2.36708 2.37149 2.42978 2.45024 2.51976 2.53840 2.56050 2.59160 2.59965 2.66253 2.68059 2.70340 2.70954 2.71564 2.74418 2.75987 2.78461 2.81587 2.83514 2.86512 3.06898 3.06979 3.07772 3.09385 3.09834 3.10502 3.11931 3.12146 3.13249 3.14901 3.16258 3.16816 3.17533 3.18176 3.18486 3.19351 3.30156 3.30392 3.32166 3.32608 3.32984 3.35297 3.36122 3.38827 3.67769 3.68442 3.69881 3.71868 3.72908 3.72932 3.74946 3.76573 3.89919 3.90311 3.91486 3.92649 3.93690 3.93869 3.94226 3.95525 4.99746 5.00550 5.00869 5.01357 5.02933 5.03640 5.05160 5.07320 5.36113 5.37764 5.39143 5.43833 5.45036 5.46913 5.47866 5.49565 5.64746 5.65249 5.66777 5.67159 5.68182 5.69886 5.74210 5.74796 49.87212 49.87829 49.90516 49.90911 49.92360 49.93560 49.94728 49.97556 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 -0.738145 0.410678 0.320405 0.414698 0.355775 -0.697260 0.365807 -0.769353 0.347080 0.341639 0.411651 -0.729067 0.318846 -0.769071 0.412959 -0.760680 0.349545 0.408699 -0.730296 0.349546 0.390658 -0.743108 0.380919 0.358077 -0.00000 0.4842 -1.4763 0.4911 1.6295 -42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054 8.8710 6.9164 -15.7874 5.5660 -7.1403 0.6054 -40.1135 -10.6951 8.8149 19.8396 -37.4423 -42.2955 7.3249 14.0488 23.3314 10.3702 -1141.9486 -513.8565 -513.1134 -11.0913 -16.0925 33.1787 28.2716 -33.7933 10.8445 -244.9016 -267.4924 -183.3800 -54.6996 -39.2761 26.9847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449596 RMSD=9.716e-10 Dipole=-0.4190098,0.4448342,-0.1937323 Quadrupole=-3.7738503,8.1101896,-4.3363393,6.1242705,7.5395452,-2.366944 PG=C01 [X(H16O8)] 0 2.9295947134 0.8835900778 1.5123082288 0 2.2781293774 1.5028026245 1.1155539006 0 3.7831284814 1.1489189513 1.148704081 0 -1.6810558086 -2.1031657829 0.2593870164 0 -2.6680413057 0.3620514535 -2.3028072137 0 -1.4112005161 1.1522652554 0.9301459203 0 -1.1193945471 0.2784227463 1.2611311956 0 -0.5293359032 -1.4594855031 1.4545215563 0 -0.3855263181 -1.9152199977 2.2928789346 0 -1.7244500829 0.95433886 0.0258498683 0 0.3496920651 -1.4275682991 0.9975928999 0 -2.321171871 -2.2874962026 -0.4639632863 0 -1.9357048176 -3.0175514742 -0.9638198305 0 -1.9839894003 0.1542701006 -1.6549678844 0 -2.1704748092 -0.7593746848 -1.3349822772 0 0.9462548073 2.3622206446 0.2891273699 0 0.8718458087 3.323356129 0.3272173833 0 0.0740245703 2.0035771949 0.5877528266 0 0.7810324796 0.5568640402 -1.8994429527 0 0.9069350335 1.2992186918 -1.2783677963 0 -0.1862442596 0.4088207759 -1.8986484603 0 1.7784171585 -1.2149925898 0.0506747184 0 2.2744796915 -0.5604096779 0.5865322792 0 1.4348074223 -0.6831226337 -0.6997386299 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0259;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; 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 CONF9 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 40 493.5174349547 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) -0.0221721606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982469 0.000000 0.964949 1.546401 0.000000 5.634591 5.423207 6.420611 0.000000 6.794162 6.119731 7.358647 3.690024 0.000000 4.387893 3.710580 5.198926 3.334752 3.557537 0.000000 4.101662 3.614342 4.980475 2.644035 3.886767 0.978929 0.000000 4.178223 4.095352 5.049222 1.780205 4.691437 2.806047 1.845506 0.000000 4.408249 4.490438 5.298657 2.418431 5.613927 3.509774 2.532812 0.964996 0.000000 4.886174 4.184365 5.624241 3.066718 2.581436 0.977267 1.532604 3.048926 3.894420 0.000000 3.501754 3.509966 4.295301 2.263916 4.816855 3.124233 2.266732 0.991208 1.567200 3.304517 0.000000 6.444532 6.165615 7.188333 0.983342 3.243728 3.821459 3.317252 2.752610 3.389025 3.332490 3.163722 0.000000 6.709788 6.520260 7.384259 1.548284 3.708223 4.609727 4.059583 3.202158 3.771508 4.098779 3.405617 0.965102 0.000000 5.891252 5.259276 6.489187 2.975322 0.964778 2.829646 3.044104 3.793303 4.735332 1.879526 3.870964 2.737591 3.246609 0.000000 6.067710 5.559915 6.727234 2.141803 1.562643 3.059685 2.986904 3.311318 4.205163 2.233297 3.498375 1.765372 2.300487 0.985857 0.000000 2.759739 1.787588 3.202940 5.181054 4.876673 2.726260 3.090940 4.259219 4.907663 3.030530 3.901322 5.732634 6.230370 4.152214 4.700648 0.000000 3.404589 2.431774 3.725397 5.997420 5.311982 3.207719 3.756175 5.109765 5.734762 3.527580 4.826316 6.504075 7.053809 4.704037 5.356054 0.964764 0.000000 3.203663 2.321083 3.847409 4.478110 4.309161 1.745812 2.203144 3.620516 4.298327 2.156652 3.466514 5.025573 5.626555 3.561622 4.045812 0.989236 1.564038 0.000000 4.045135 3.496613 4.319064 4.218789 3.478040 3.628631 3.698430 4.126961 5.004760 3.184679 3.537915 4.446871 4.586120 2.804852 3.280624 2.841910 3.552428 2.962935 0.000000 3.471566 2.766312 3.766398 4.542973 3.835129 3.205133 3.405450 4.140291 4.975628 2.957045 3.595259 4.893716 5.178228 3.132121 3.702899 1.894350 2.583847 2.161543 0.976051 0.000000 4.644188 4.044175 5.058658 3.633408 2.514925 3.171010 3.297269 3.853833 4.796851 2.523363 3.470989 3.726441 3.959109 1.831956 2.370563 3.143992 3.816877 2.965330 0.978541 1.540324 0.000000 2.804573 2.961434 3.288254 3.577760 5.272280 4.068297 3.477471 2.712248 3.193814 4.120278 1.727165 4.268694 4.251249 4.351988 4.209677 3.680463 4.636265 3.681385 2.817306 2.974406 3.208820 0.000000 1.836130 2.129958 2.348162 4.258331 5.798942 4.078672 3.560492 3.069711 3.438424 4.312803 2.150754 5.020596 5.115349 4.865146 4.846589 3.224035 4.137422 3.378762 3.107854 2.967532 3.629145 0.980663 0.000000 3.095501 2.963908 3.505386 3.555988 4.527205 3.758315 3.360584 3.016859 3.713144 3.631620 2.147699 4.091086 4.108485 3.647172 3.661613 3.238928 4.174139 3.275320 1.845069 2.131464 2.292931 0.981872 1.540974 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:-3.2462,.9253,.1568;-2.8894,.0315,.3542;-3.9866,.7742,-.4432;2.3726,1.3388,.2389;2.719,-2.2553,-.5219;.4102,-.861,1.7979;.4934,.099,1.6254;.7774,1.7719,.8997;.6461,2.6127,1.3549;1.013,-1.2584,1.1393;.1525,1.7684,.1303;3.1926,.9279,-.1157;3.3554,1.3719,-.957;2.0701,-1.5543,-.3863;2.5748,-.7078,-.3592;-1.9617,-1.4762,.603;-2.3688,-2.253,1.005;-1.1434,-1.2887,1.1262;-.365,-1.1954,-1.7311;-.994,-1.4374,-1.025;.5134,-1.3588,-1.3321;-.8842,1.5279,-1.2301;-1.7572,1.4212,-.7962;-.6464,.6126,-1.494; 1.2058427 0.7029534 0.6195490 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= 2.37D-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 -611.844959635921 -611.844959636 1 6.097400091164e+02 -2.433790597364e+03 7.187010968827e+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 7.8251 158.44 0.0320 0.000 40 41 0.68851 -611.557393140 2 Singlet-A 7.9332 156.28 0.0867 0.000 39 41 0.68552 3 Singlet-A 7.9794 155.38 0.0131 0.000 37 41 -0.23408 38 41 0.64153 4 Singlet-A 7.9979 155.02 0.0251 0.000 37 41 0.60479 37 42 -0.20974 38 41 0.24174 5 Singlet-A 8.0896 153.26 0.0344 0.000 36 41 0.64353 36 42 0.20269 6 Singlet-A 8.1377 152.36 0.0293 0.000 34 41 -0.12817 35 41 0.65031 36 41 -0.10281 7 Singlet-A 8.2049 151.11 0.1357 0.000 33 41 0.34830 33 42 0.12216 34 41 0.54198 35 41 0.14648 8 Singlet-A 8.2513 150.26 0.2057 0.000 33 41 0.55835 34 41 -0.35950 35 42 0.14411 9 Singlet-A 8.7784 141.24 0.0010 0.000 40 42 0.69766 10 Singlet-A 8.8584 139.96 0.0112 0.000 37 41 0.24516 37 42 0.60615 37 44 -0.14412 37 46 -0.12454 11 Singlet-A 8.9015 139.28 0.0036 0.000 39 42 0.68174 12 Singlet-A 8.9784 138.09 0.0222 0.000 38 42 0.67988 13 Singlet-A 9.0362 137.21 0.0116 0.000 36 41 -0.22381 36 42 0.61080 36 45 0.13092 14 Singlet-A 9.0782 136.57 0.0195 0.000 33 41 0.10182 34 42 -0.17148 35 42 -0.37780 38 43 0.14859 40 43 0.46502 15 Singlet-A 9.0923 136.36 0.0413 0.000 33 41 -0.13756 34 42 0.27427 34 43 -0.10265 35 42 0.33728 40 43 0.45807 16 Singlet-A 9.1350 135.72 0.0104 0.000 33 42 0.49573 34 42 -0.21967 35 41 -0.16767 35 42 0.10583 35 43 0.13757 36 43 -0.13973 37 43 0.11185 39 43 -0.13665 40 43 0.11429 17 Singlet-A 9.1861 134.97 0.0065 0.000 32 41 0.18038 34 42 -0.26499 35 42 0.27207 39 43 0.49966 18 Singlet-A 9.2018 134.74 0.0032 0.000 32 41 -0.20367 33 42 0.23092 34 42 0.18231 34 43 -0.12459 35 43 0.11076 36 43 -0.12417 38 43 0.36129 39 43 0.38561 19 Singlet-A 9.2592 133.90 0.0108 0.000 33 42 -0.12810 34 42 -0.34186 34 43 -0.13189 35 42 0.25622 37 43 -0.13074 38 43 0.40719 39 43 -0.20734 40 43 -0.10089 20 Singlet-A 9.2920 133.43 0.0099 0.000 32 41 -0.25948 34 43 0.26980 35 43 -0.26348 37 43 0.35960 38 43 0.25055 PT2879.600S Thu May 4 16:08:45 2023 -19.12819 -19.12817 -19.12791 -19.12487 -19.12264 -19.11654 -19.11354 -19.11346 -1.02812 -1.02059 -1.01692 -1.01035 -1.00781 -1.00339 -0.99525 -0.99080 -0.54416 -0.54098 -0.53836 -0.53059 -0.53007 -0.52269 -0.52014 -0.51813 -0.44044 -0.42482 -0.41573 -0.40655 -0.39842 -0.38898 -0.38677 -0.36830 -0.32927 -0.32849 -0.32689 -0.32431 -0.31986 -0.31946 -0.31740 -0.31285 0.00697 0.03750 0.05026 0.06473 0.07677 0.07963 0.10324 0.10604 0.11364 0.12358 0.13160 0.14244 0.14579 0.15246 0.15924 0.16424 0.17405 0.17702 0.17898 0.18968 0.19972 0.20346 0.21197 0.21943 0.22657 0.22973 0.23641 0.23827 0.25236 0.25817 0.26501 0.27075 0.27342 0.27501 0.28454 0.28668 0.29024 0.29358 0.29984 0.32719 0.34142 0.36624 0.38364 0.43798 0.44914 0.46487 0.46747 0.50293 0.50742 0.51696 0.53359 0.54230 0.54661 0.55412 0.56722 0.57774 0.59507 0.60813 0.61398 0.63198 0.64480 0.65635 0.66932 0.67502 0.91511 0.93602 0.94985 0.96091 0.97862 0.98408 0.99858 1.01786 1.02577 1.02844 1.03358 1.03989 1.05823 1.06199 1.06832 1.07477 1.08058 1.09123 1.09735 1.10085 1.10708 1.11253 1.12172 1.13368 1.21049 1.23784 1.24829 1.25635 1.27446 1.28845 1.29466 1.30133 1.33095 1.34436 1.35621 1.36277 1.38106 1.39695 1.41193 1.41661 1.42185 1.44252 1.46983 1.49286 1.49948 1.51686 1.54481 1.56115 1.58859 1.59265 1.60293 1.61012 1.62049 1.65415 1.68328 1.70070 1.70980 1.73675 1.74220 1.76815 1.77765 1.80334 1.83860 1.85471 2.01989 2.02730 2.04415 2.05613 2.06645 2.18142 2.24130 2.25534 2.28505 2.30752 2.32821 2.34240 2.36708 2.37149 2.42978 2.45024 2.51976 2.53840 2.56050 2.59160 2.59965 2.66253 2.68059 2.70340 2.70954 2.71564 2.74418 2.75987 2.78461 2.81587 2.83514 2.86512 3.06898 3.06979 3.07772 3.09385 3.09834 3.10502 3.11931 3.12146 3.13249 3.14901 3.16258 3.16816 3.17533 3.18176 3.18486 3.19351 3.30156 3.30392 3.32166 3.32608 3.32984 3.35297 3.36122 3.38827 3.67769 3.68442 3.69881 3.71868 3.72908 3.72932 3.74946 3.76573 3.89919 3.90311 3.91486 3.92649 3.93690 3.93869 3.94226 3.95525 4.99746 5.00550 5.00869 5.01357 5.02933 5.03640 5.05160 5.07320 5.36113 5.37764 5.39143 5.43833 5.45036 5.46913 5.47866 5.49565 5.64746 5.65249 5.66777 5.67159 5.68182 5.69886 5.74210 5.74796 49.87212 49.87829 49.90516 49.90911 49.92360 49.93560 49.94728 49.97556 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 -0.738145 0.410678 0.320405 0.414698 0.355775 -0.697260 0.365807 -0.769353 0.347080 0.341639 0.411651 -0.729067 0.318846 -0.769071 0.412959 -0.760680 0.349545 0.408699 -0.730296 0.349546 0.390658 -0.743108 0.380919 0.358077 -0.00000 0.4842 -1.4763 0.4911 1.6295 -42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054 8.8710 6.9164 -15.7874 5.5660 -7.1403 0.6054 -40.1135 -10.6951 8.8149 19.8396 -37.4423 -42.2955 7.3249 14.0488 23.3314 10.3702 -1141.9486 -513.8565 -513.1134 -11.0913 -16.0925 33.1787 28.2716 -33.7933 10.8445 -244.9016 -267.4924 -183.3800 -54.6996 -39.2761 26.9847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449596 RMSD=9.716e-10 PG=C01 [X(H16O8)] 0 2.9295947134 0.8835900778 1.5123082288 0 2.2781293774 1.5028026245 1.1155539006 0 3.7831284814 1.1489189513 1.148704081 0 -1.6810558086 -2.1031657829 0.2593870164 0 -2.6680413057 0.3620514535 -2.3028072137 0 -1.4112005161 1.1522652554 0.9301459203 0 -1.1193945471 0.2784227463 1.2611311956 0 -0.5293359032 -1.4594855031 1.4545215563 0 -0.3855263181 -1.9152199977 2.2928789346 0 -1.7244500829 0.95433886 0.0258498683 0 0.3496920651 -1.4275682991 0.9975928999 0 -2.321171871 -2.2874962026 -0.4639632863 0 -1.9357048176 -3.0175514742 -0.9638198305 0 -1.9839894003 0.1542701006 -1.6549678844 0 -2.1704748092 -0.7593746848 -1.3349822772 0 0.9462548073 2.3622206446 0.2891273699 0 0.8718458087 3.323356129 0.3272173833 0 0.0740245703 2.0035771949 0.5877528266 0 0.7810324796 0.5568640402 -1.8994429527 0 0.9069350335 1.2992186918 -1.2783677963 0 -0.1862442596 0.4088207759 -1.8986484603 0 1.7784171585 -1.2149925898 0.0506747184 0 2.2744796915 -0.5604096779 0.5865322792 0 1.4348074223 -0.6831226337 -0.6997386299 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:2.9296,.8836,1.5123;2.2781,1.5028,1.1156;3.7831,1.1489,1.1487;-1.6811,-2.1032,.2594;-2.668,.3621,-2.3028;-1.4112,1.1523,.9301;-1.1194,.2784,1.2611;-.5293,-1.4595,1.4545;-.3855,-1.9152,2.2929;-1.7245,.9543,.0259;.3497,-1.4276,.9976;-2.3212,-2.2875,-.464;-1.9357,-3.0176,-.9638;-1.984,.1543,-1.655;-2.1705,-.7594,-1.335;.9463,2.3622,.2891;.8718,3.3234,.3272;.074,2.0036,.5878;.781,.5569,-1.8994;.9069,1.2992,-1.2784;-.1862,.4088,-1.8986;1.7784,-1.215,.0507;2.2745,-.5604,.5865;1.4348,-.6831,-.6997; 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 CONF9 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 40 493.5174349547 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) -0.0221721606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982469 0.000000 0.964949 1.546401 0.000000 5.634591 5.423207 6.420611 0.000000 6.794162 6.119731 7.358647 3.690024 0.000000 4.387893 3.710580 5.198926 3.334752 3.557537 0.000000 4.101662 3.614342 4.980475 2.644035 3.886767 0.978929 0.000000 4.178223 4.095352 5.049222 1.780205 4.691437 2.806047 1.845506 0.000000 4.408249 4.490438 5.298657 2.418431 5.613927 3.509774 2.532812 0.964996 0.000000 4.886174 4.184365 5.624241 3.066718 2.581436 0.977267 1.532604 3.048926 3.894420 0.000000 3.501754 3.509966 4.295301 2.263916 4.816855 3.124233 2.266732 0.991208 1.567200 3.304517 0.000000 6.444532 6.165615 7.188333 0.983342 3.243728 3.821459 3.317252 2.752610 3.389025 3.332490 3.163722 0.000000 6.709788 6.520260 7.384259 1.548284 3.708223 4.609727 4.059583 3.202158 3.771508 4.098779 3.405617 0.965102 0.000000 5.891252 5.259276 6.489187 2.975322 0.964778 2.829646 3.044104 3.793303 4.735332 1.879526 3.870964 2.737591 3.246609 0.000000 6.067710 5.559915 6.727234 2.141803 1.562643 3.059685 2.986904 3.311318 4.205163 2.233297 3.498375 1.765372 2.300487 0.985857 0.000000 2.759739 1.787588 3.202940 5.181054 4.876673 2.726260 3.090940 4.259219 4.907663 3.030530 3.901322 5.732634 6.230370 4.152214 4.700648 0.000000 3.404589 2.431774 3.725397 5.997420 5.311982 3.207719 3.756175 5.109765 5.734762 3.527580 4.826316 6.504075 7.053809 4.704037 5.356054 0.964764 0.000000 3.203663 2.321083 3.847409 4.478110 4.309161 1.745812 2.203144 3.620516 4.298327 2.156652 3.466514 5.025573 5.626555 3.561622 4.045812 0.989236 1.564038 0.000000 4.045135 3.496613 4.319064 4.218789 3.478040 3.628631 3.698430 4.126961 5.004760 3.184679 3.537915 4.446871 4.586120 2.804852 3.280624 2.841910 3.552428 2.962935 0.000000 3.471566 2.766312 3.766398 4.542973 3.835129 3.205133 3.405450 4.140291 4.975628 2.957045 3.595259 4.893716 5.178228 3.132121 3.702899 1.894350 2.583847 2.161543 0.976051 0.000000 4.644188 4.044175 5.058658 3.633408 2.514925 3.171010 3.297269 3.853833 4.796851 2.523363 3.470989 3.726441 3.959109 1.831956 2.370563 3.143992 3.816877 2.965330 0.978541 1.540324 0.000000 2.804573 2.961434 3.288254 3.577760 5.272280 4.068297 3.477471 2.712248 3.193814 4.120278 1.727165 4.268694 4.251249 4.351988 4.209677 3.680463 4.636265 3.681385 2.817306 2.974406 3.208820 0.000000 1.836130 2.129958 2.348162 4.258331 5.798942 4.078672 3.560492 3.069711 3.438424 4.312803 2.150754 5.020596 5.115349 4.865146 4.846589 3.224035 4.137422 3.378762 3.107854 2.967532 3.629145 0.980663 0.000000 3.095501 2.963908 3.505386 3.555988 4.527205 3.758315 3.360584 3.016859 3.713144 3.631620 2.147699 4.091086 4.108485 3.647172 3.661613 3.238928 4.174139 3.275320 1.845069 2.131464 2.292931 0.981872 1.540974 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:-3.2462,.9253,.1568;-2.8894,.0315,.3542;-3.9866,.7742,-.4432;2.3726,1.3388,.2389;2.719,-2.2553,-.5219;.4102,-.861,1.7979;.4934,.099,1.6254;.7774,1.7719,.8997;.6461,2.6127,1.3549;1.013,-1.2584,1.1393;.1525,1.7684,.1303;3.1926,.9279,-.1157;3.3554,1.3719,-.957;2.0701,-1.5543,-.3863;2.5748,-.7078,-.3592;-1.9617,-1.4762,.603;-2.3688,-2.253,1.005;-1.1434,-1.2887,1.1262;-.365,-1.1954,-1.7311;-.994,-1.4374,-1.025;.5134,-1.3588,-1.3321;-.8842,1.5279,-1.2301;-1.7572,1.4212,-.7962;-.6464,.6126,-1.494; 1.2058427 0.7029534 0.6195490 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= 1.36D-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 -611.851265156364 -611.866332915281 -0.015067758917 -611.866399219938 -0.000066304657 -611.866411194307 -0.000011974369 -611.866417819345 -0.000006625038 -611.866417870501 -0.000000051156 -611.866417884300 -0.000000013800 -611.866417884597 -0.000000000296 -611.866417885 8 6.096857969796e+02 -2.433946012600e+03 7.188892660064e+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. PT864.300S Thu May 4 16:10:34 2023 -19.12792 -19.12785 -19.12754 -19.12473 -19.12247 -19.11650 -19.11340 -19.11328 -1.02717 -1.01962 -1.01602 -1.00928 -1.00676 -1.00232 -0.99425 -0.98966 -0.54311 -0.53987 -0.53732 -0.52943 -0.52904 -0.52168 -0.51911 -0.51699 -0.44052 -0.42485 -0.41574 -0.40683 -0.39859 -0.38912 -0.38693 -0.36854 -0.32956 -0.32871 -0.32709 -0.32460 -0.32010 -0.31968 -0.31759 -0.31309 0.00583 0.03590 0.04827 0.06308 0.07492 0.07810 0.10171 0.10504 0.11267 0.12284 0.13041 0.14136 0.14428 0.15129 0.15770 0.16184 0.17285 0.17418 0.17648 0.18701 0.19695 0.20034 0.20972 0.21751 0.22217 0.22310 0.23351 0.23532 0.24699 0.25645 0.26143 0.26726 0.26986 0.27262 0.27981 0.28432 0.28713 0.29077 0.29480 0.31626 0.33245 0.34842 0.37189 0.40715 0.43384 0.44569 0.45281 0.47571 0.48524 0.49700 0.50098 0.50246 0.51736 0.52072 0.52959 0.53405 0.54869 0.55351 0.56198 0.57486 0.57815 0.58227 0.60234 0.61631 0.62966 0.64438 0.65267 0.66158 0.67840 0.68450 0.69274 0.70381 0.72424 0.73035 0.73974 0.75047 0.75814 0.76575 0.77942 0.79767 0.81010 0.81990 0.84830 0.84998 0.85785 0.86684 0.87860 0.88033 0.88867 0.89700 0.90155 0.91402 0.91868 0.92313 0.92847 0.94027 0.95230 0.96321 0.97199 0.97808 0.99054 0.99715 1.00266 1.00900 1.02245 1.02909 1.03476 1.04591 1.05585 1.06878 1.07550 1.08016 1.08275 1.09342 1.10107 1.10749 1.11768 1.12020 1.13285 1.14184 1.15098 1.16303 1.16648 1.20428 1.22304 1.23037 1.24489 1.25091 1.25211 1.26247 1.27402 1.29131 1.29865 1.30492 1.32082 1.34378 1.35112 1.37081 1.37968 1.38783 1.39451 1.40559 1.41465 1.44818 1.45884 1.46357 1.48685 1.51006 1.51943 1.53104 1.53681 1.54521 1.56582 1.57648 1.58440 1.59912 1.61121 1.62416 1.63455 1.65364 1.66982 1.72093 1.72999 1.77426 1.82265 1.82295 1.86615 1.90092 1.92358 1.94631 2.00441 2.04977 2.07953 2.09664 2.13466 2.16879 2.17716 2.20399 2.21915 2.23055 2.29266 2.30032 2.31760 2.35694 2.69977 2.70890 2.71852 2.73558 2.74107 2.74391 2.75746 2.77168 2.80834 2.82858 2.84647 2.86610 2.90079 2.94801 2.96774 3.01010 3.10389 3.11622 3.12598 3.14828 3.15317 3.18405 3.20197 3.21935 3.22659 3.25829 3.26803 3.28907 3.30559 3.31721 3.32249 3.33104 3.34478 3.35160 3.37274 3.38997 3.40997 3.42107 3.42475 3.44699 3.45928 3.46232 3.47395 3.48072 3.48758 3.49583 3.50642 3.52202 3.53230 3.54861 3.55013 3.56290 3.58216 3.58960 3.60996 3.63227 3.78487 3.81138 3.84229 3.85683 3.88543 3.93803 3.96899 3.98878 4.01222 4.02186 4.03827 4.05279 4.05938 4.11924 4.13132 4.14441 4.16044 4.17866 4.18367 4.19635 4.22510 4.23500 4.24936 4.28079 4.31593 4.33420 4.33837 4.36161 4.36966 4.38010 4.38929 4.41995 4.63619 4.64131 4.64806 4.65030 4.65480 4.73242 4.77239 4.78424 4.83068 4.84152 4.86015 4.87354 4.87582 4.89953 4.90773 4.91023 5.02129 5.02364 5.03647 5.03839 5.04526 5.13271 5.14975 5.16886 5.17982 5.18235 5.20172 5.21477 5.23084 5.23626 5.25073 5.25794 5.28180 5.28946 5.29660 5.30494 5.31939 5.32107 5.34447 5.36084 5.36893 5.37913 5.38293 5.39362 5.39761 5.40345 5.41208 5.43550 5.44079 5.45740 5.46683 5.47470 5.47734 5.51541 5.53795 5.55144 5.56148 5.58180 5.58728 5.59282 5.59928 5.60309 5.61248 5.61632 5.62130 5.65033 5.67397 5.69816 5.72605 5.73189 5.76023 5.76936 5.78119 5.78774 5.80612 5.84832 5.89002 5.89704 5.92710 5.96248 6.93134 6.94543 6.95129 6.96799 6.98781 6.99079 6.99996 7.00483 7.01825 7.03989 7.05197 7.06320 7.08893 7.10447 7.12103 7.16916 14.35515 14.36327 14.37358 14.37653 14.37925 14.38250 14.38812 14.39337 14.39514 14.39711 14.40383 14.41704 14.42467 14.43514 14.44094 14.45775 14.46640 14.46925 14.47945 14.48579 14.49126 14.49922 14.50881 14.53038 14.66355 14.67120 14.67301 14.68174 14.68368 14.68953 14.69524 14.70828 15.05475 15.06079 15.06601 15.06980 15.07330 15.08230 15.08899 15.09321 50.00460 50.01039 50.03035 50.03242 50.05041 50.05668 50.08306 50.08455 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 -0.783979 0.474446 0.292005 0.481763 0.309146 -0.763758 0.386971 -0.771566 0.308114 0.363384 0.478122 -0.788896 0.291878 -0.745758 0.466868 -0.757287 0.305644 0.465118 -0.784155 0.371726 0.406818 -0.823265 0.418854 0.397809 -0.00000 0.5269 -1.3898 0.5176 1.5739 -42.1566 -44.0325 -66.0176 5.2217 -6.9165 0.6218 8.5790 6.7031 -15.2821 5.2217 -6.9165 0.6218 -37.5427 -10.1163 8.4343 18.7343 -36.2612 -40.9858 7.1714 13.6808 22.9197 10.1046 -1134.4073 -512.4384 -503.8001 -12.7105 -14.8254 30.2755 27.2727 -32.6423 10.6183 -243.2729 -266.9120 -180.5795 -52.6880 -38.6365 26.7006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8664179 RMSD=8.436e-09 Dipole=-0.4279317,0.4130435,-0.1723317 Quadrupole=-3.6062969,7.7442057,-4.1379088,5.8714636,7.3626046,-2.3022149 PG=C01 [X(H16O8)] 0 2.9295947134 0.8835900778 1.5123082288 0 2.2781293774 1.5028026245 1.1155539006 0 3.7831284814 1.1489189513 1.148704081 0 -1.6810558086 -2.1031657829 0.2593870164 0 -2.6680413057 0.3620514535 -2.3028072137 0 -1.4112005161 1.1522652554 0.9301459203 0 -1.1193945471 0.2784227463 1.2611311956 0 -0.5293359032 -1.4594855031 1.4545215563 0 -0.3855263181 -1.9152199977 2.2928789346 0 -1.7244500829 0.95433886 0.0258498683 0 0.3496920651 -1.4275682991 0.9975928999 0 -2.321171871 -2.2874962026 -0.4639632863 0 -1.9357048176 -3.0175514742 -0.9638198305 0 -1.9839894003 0.1542701006 -1.6549678844 0 -2.1704748092 -0.7593746848 -1.3349822772 0 0.9462548073 2.3622206446 0.2891273699 0 0.8718458087 3.323356129 0.3272173833 0 0.0740245703 2.0035771949 0.5877528266 0 0.7810324796 0.5568640402 -1.8994429527 0 0.9069350335 1.2992186918 -1.2783677963 0 -0.1862442596 0.4088207759 -1.8986484603 0 1.7784171585 -1.2149925898 0.0506747184 0 2.2744796915 -0.5604096779 0.5865322792 0 1.4348074223 -0.6831226337 -0.6997386299