Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF206 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9725,1.124,1.6304;1.358,.2426,1.8128;.0094,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.827;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0701,-1.67;1.8613,-1.6221,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211489/Gau-37625.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211489/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF206 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 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 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 -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 R28 R29 R30 1 1 1 2 3 4 5 5 6 7 7 9 9 9 10 11 13 13 14 15 17 17 18 19 19 21 22 22 25 25 2 3 26 7 15 15 13 15 17 8 11 10 12 16 19 22 14 23 19 16 18 27 22 20 21 25 23 24 26 27 0.9792 0.9757 1.7503 1.796 1.8176 0.9622 0.9747 1.8759 0.9624 0.9616 0.9806 0.982 0.9624 1.7313 1.7505 1.7447 0.9781 1.6475 1.8103 0.9862 0.9801 1.7846 1.7591 0.9622 0.9985 1.6318 0.9954 0.9624 0.9849 0.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 2 2 3 13 2 2 8 10 10 12 5 5 14 3 3 3 4 4 5 6 6 18 10 10 10 14 14 20 11 11 11 18 18 23 21 21 26 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 15 8 11 11 12 16 16 14 23 23 4 5 16 5 16 16 18 27 27 14 20 21 20 21 21 18 23 24 23 24 24 26 27 27 104.3716 102.548 103.4029 162.0872 103.9415 98.1271 104.6124 104.4745 96.4278 103.4135 102.8857 105.4801 103.6433 121.2948 98.0468 105.3674 125.2946 106.1211 96.9036 104.0241 101.2483 97.806 94.5186 121.4143 107.6271 122.198 102.5205 106.5009 92.0544 110.6989 117.0542 111.3938 118.7876 106.4295 103.6906 102.7097 104.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 7 13 9 17 19 13 1 17 1 1 9 7 13 9 17 19 13 1 17 2 3 10 11 14 16 18 21 23 26 27 2 3 10 11 14 16 18 21 23 26 27 7 15 19 22 19 15 22 25 22 25 25 7 15 19 22 19 15 22 25 22 25 25 5 8 1 3 1 6 1 4 1 5 2 5 8 1 3 1 6 1 4 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0509 170.5336 175.2052 166.9525 171.0165 171.5106 175.1515 177.4701 177.288 176.5902 178.4954 186.0518 172.7306 175.4708 186.4725 184.8341 181.8196 178.4965 181.847 181.2145 183.8281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 26 26 2 2 2 26 26 26 2 2 3 3 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 12 12 12 16 16 16 5 5 5 23 23 23 5 5 5 14 14 14 6 6 6 27 27 27 6 6 18 18 10 10 14 14 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 15 15 15 15 15 15 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 8 11 8 11 4 5 16 4 5 16 21 27 21 27 14 23 3 4 16 18 23 24 18 23 24 3 4 5 3 4 5 14 20 21 14 20 21 10 20 21 10 20 21 11 18 24 11 18 24 11 23 24 11 23 24 21 26 21 26 26 27 26 27 26 27 -46.7747 60.0959 -153.2721 -46.4015 87.6322 -52.4717 -151.3229 -166.6789 53.2173 -45.6339 105.5619 -0.9873 -2.38 -108.9292 -10.9948 97.3319 -63.812 158.215 42.8493 73.4269 -39.5521 -162.7377 179.5529 66.5739 -56.6117 62.7111 -165.2396 -35.8776 168.3929 -59.5578 69.8042 -67.2064 64.6877 -170.5491 36.4172 168.3114 -66.9255 -31.7106 -163.8455 76.4147 -138.6901 89.175 -30.5648 -5.6146 -105.4419 123.3799 101.6943 1.867 -129.3112 28.0714 140.0667 -93.7969 -74.1762 37.819 163.9554 -161.927 -55.1019 -56.2235 50.6017 45.6188 153.7004 -52.0973 55.9842 178.3471 -73.5713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 606.5453266286 27 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= 306 RedAO= T EigKep= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00149 0.00241 0.00259 0.00323 0.00349 0.00404 0.00504 0.00615 0.00688 0.00995 0.01269 0.01298 0.01500 0.01677 0.01738 0.02585 0.02902 0.03190 0.03452 0.03724 0.03923 0.03970 0.04165 0.04314 0.04433 0.04529 0.04581 0.04768 0.04950 0.05180 0.05280 0.05458 0.05478 0.05672 0.05798 0.06130 0.06248 0.06299 0.06555 0.06742 0.06778 0.06947 0.07156 0.07245 0.07322 0.07653 0.07768 0.07964 0.07993 0.08407 0.08924 0.09211 0.09714 0.10618 0.10954 0.13181 0.43609 0.44718 0.45512 0.46169 0.47019 0.48211 0.49389 0.49609 0.50271 0.50404 0.50654 0.52391 0.54965 0.54995 0.55007 0.55063 0.55106 0.59135 -2.37084215e-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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85370 1.84927 3.39214 3.43057 3.44879 1.82345 1.84780 3.51512 1.82398 1.82359 1.85682 1.85801 1.82398 3.34367 3.37314 3.35711 1.85048 3.22802 3.46811 1.86355 1.85654 3.42930 3.36787 1.82324 1.87620 3.23432 1.87480 1.82352 1.86024 1.85433 1.83209 1.77425 1.83462 2.87111 1.91696 1.73862 1.83547 1.83409 1.70600 1.91722 1.80403 1.89802 1.85286 2.13835 1.62972 1.86207 2.21882 1.85680 1.69206 1.83179 1.89759 1.72258 1.60677 2.11956 1.87937 2.19688 1.75428 1.86040 1.56218 1.90442 2.09770 1.93473 2.09090 1.85853 1.80571 1.81044 1.82594 3.10963 3.16869 2.97826 3.03322 2.92517 2.94082 3.02803 3.01371 3.08266 3.10729 3.11011 3.06777 3.24249 3.07356 3.02690 3.23272 3.19825 3.08992 3.09884 3.17537 3.17106 3.22680 -0.91407 1.00418 -2.80603 -0.88778 1.50697 -0.92128 -2.62772 -2.93181 0.92313 -0.78331 1.87687 -0.00312 -0.02317 -1.90316 -0.11611 1.84745 -1.23538 2.67308 0.63695 1.35987 -0.57811 -2.75335 -2.94894 1.39626 -0.77898 1.11206 -2.82556 -0.52287 2.99343 -0.94418 1.35850 -1.39105 0.96977 3.13287 0.55623 2.91705 -1.20303 -0.52341 -2.83327 1.35689 -2.46574 1.50759 -0.58543 -0.12954 -1.80099 2.17268 1.78895 0.11750 -2.19202 0.66759 2.58328 -1.52156 -1.26797 0.64773 2.82607 -2.98960 -1.12348 -1.09106 0.77506 0.76118 2.64841 -0.87813 1.00910 3.09041 -1.30554 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 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 -0.00000 -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 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00006 -0.00015 -0.00012 -0.00000 0.00001 -0.00010 -0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00029 0.00061 -0.00011 -0.00001 -0.00027 0.00038 -0.00003 -0.00002 0.00008 0.00005 -0.00001 -0.00006 0.00039 0.00006 0.00001 0.00000 -0.00000 0.00002 0.00008 -0.00010 0.00016 -0.00017 -0.00004 -0.00002 0.00009 -0.00025 -0.00047 0.00001 -0.00047 -0.00006 0.00036 -0.00038 -0.00027 -0.00014 0.00003 0.00037 0.00025 -0.00086 -0.00016 0.00037 -0.00051 -0.00036 0.00048 -0.00017 0.00013 -0.00021 -0.00004 0.00046 -0.00015 0.00004 -0.00011 -0.00028 0.00013 0.00009 0.00010 -0.00009 -0.00002 0.00017 -0.00001 -0.00003 0.00030 0.00003 0.00022 0.00018 0.00057 -0.00055 -0.00019 0.00010 0.00027 0.00021 -0.00043 -0.00059 -0.00012 -0.00009 0.00016 0.00028 -0.00023 -0.00030 -0.00011 -0.00017 -0.00044 -0.00011 -0.00038 -0.00035 -0.00001 -0.00028 0.00033 0.00023 0.00030 0.00020 0.00310 0.00284 -0.00290 -0.00288 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-0.00015 -0.00016 0.00023 -0.00010 -0.00003 -0.00003 -0.00015 -0.00006 -0.00009 0.00012 -0.00014 -0.00009 0.00015 -0.00001 0.00022 0.00015 0.00006 -0.00011 0.00004 0.00000 0.00007 0.00000 -0.00005 -0.00012 -0.00002 0.00018 0.00011 -0.00005 0.00014 0.00008 0.00009 0.00016 0.00005 0.00012 0.00029 0.00018 -0.00029 -0.00002 -0.00009 0.00011 0.00008 -0.00004 -0.00001 -0.00004 -0.00016 -0.00031 -0.00010 -0.00018 -0.00027 -0.00007 -0.00015 0.00007 0.00010 0.00030 0.00009 0.00012 0.00032 -0.00020 -0.00011 -0.00010 -0.00039 -0.00029 -0.00028 -0.00002 0.00012 0.00004 -0.00000 0.00014 0.00006 -0.00023 -0.00011 -0.00001 -0.00021 -0.00010 0.00001 0.00022 0.00017 0.00017 0.00012 -0.00002 -0.00002 0.00022 0.00022 0.00010 0.00010 -0.00002 0.00003 -0.00031 -0.00027 -0.00086 -0.00002 0.00002 -0.00075 -0.00004 -0.00002 0.00001 -0.00008 -0.00003 0.00026 0.00051 -0.00046 -0.00004 -0.00046 0.00036 -0.00006 -0.00003 -0.00008 -0.00022 -0.00003 -0.00014 0.00069 0.00004 -0.00001 -0.00001 -0.00002 0.00008 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-0.00002 -0.00010 -0.00006 -0.00073 -0.00069 1.85368 1.84930 3.39183 3.43030 3.44794 1.82344 1.84782 3.51437 1.82394 1.82357 1.85683 1.85793 1.82395 3.34393 3.37365 3.35665 1.85045 3.22756 3.46847 1.86349 1.85651 3.42921 3.36766 1.82321 1.87605 3.23502 1.87484 1.82352 1.86023 1.85431 1.83217 1.77420 1.83465 2.87121 1.91674 1.73857 1.83541 1.83415 1.70600 1.91673 1.80408 1.89770 1.85262 2.13865 1.62922 1.86201 2.21861 1.85686 1.69249 1.83201 1.89673 1.72242 1.60693 2.11906 1.87915 2.19753 1.75396 1.86055 1.56180 1.90455 2.09812 1.93464 2.09089 1.85845 1.80540 1.81052 1.82605 3.10970 3.16883 2.97810 3.03323 2.92538 2.94069 3.02830 3.01371 3.08274 3.10740 3.11060 3.06735 3.24216 3.07357 3.02733 3.23291 3.19804 3.08948 3.09878 3.17517 3.17126 3.22708 -0.91423 1.00389 -2.80619 -0.88807 1.50650 -0.92121 -2.62799 -2.93220 0.92326 -0.78351 1.87729 -0.00273 -0.02283 -1.90285 -0.11272 1.85047 -1.23857 2.67018 0.63367 1.36050 -0.57732 -2.75277 -2.94863 1.39673 -0.77872 1.11233 -2.82497 -0.52219 2.99369 -0.94361 1.35917 -1.39114 0.97040 3.13309 0.55560 2.91714 -1.20336 -0.52369 -2.83337 1.35640 -2.46567 1.50783 -0.58558 -0.12976 -1.80084 2.17294 1.78858 0.11750 -2.19190 0.66720 2.58295 -1.52228 -1.26748 0.64826 2.82622 -2.99039 -1.12453 -1.09182 0.77403 0.76113 2.64839 -0.87823 1.00904 3.08969 -1.30623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001207 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182020e-07 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 R28 R29 R30 1 1 1 2 3 4 5 5 6 7 7 9 9 9 10 11 13 13 14 15 17 17 18 19 19 21 22 22 25 25 2 3 26 7 15 15 13 15 17 8 11 10 12 16 19 22 14 23 19 16 18 27 22 20 21 25 23 24 26 27 0.9809 0.9786 1.795 1.8154 1.825 0.9649 0.9778 1.8601 0.9652 0.965 0.9826 0.9832 0.9652 1.7694 1.785 1.7765 0.9792 1.7082 1.8352 0.9861 0.9824 1.8147 1.7822 0.9648 0.9928 1.7115 0.9921 0.965 0.9844 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 2 2 3 13 2 2 8 10 10 12 5 5 14 3 3 3 4 4 5 6 6 18 10 10 10 14 14 20 11 11 11 18 18 23 21 21 26 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 15 8 11 11 12 16 16 14 23 23 4 5 16 5 16 16 18 27 27 14 20 21 20 21 21 18 23 24 23 24 24 26 27 27 104.971 101.657 105.1158 164.5024 109.8339 99.6154 105.1647 105.0856 97.7468 109.8488 103.3632 108.7485 106.1608 122.5182 93.3758 106.6886 127.129 106.3866 96.9478 104.9539 108.7239 98.6968 92.061 121.4416 107.68 125.8719 100.513 106.5929 89.5066 109.115 120.1896 110.8517 119.7998 106.486 103.4593 103.7307 104.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 7 13 9 17 19 13 1 17 1 1 9 7 13 9 17 19 13 1 2 3 10 11 14 16 18 21 23 26 27 2 3 10 11 14 16 18 21 23 26 7 15 19 22 19 15 22 25 22 25 25 7 15 19 22 19 15 22 25 22 25 5 8 1 3 1 6 1 4 1 5 2 5 8 1 3 1 6 1 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5526 170.6418 173.7908 167.5999 168.4968 173.4931 172.6727 176.6235 178.0344 178.1964 175.7703 185.781 176.1019 173.4286 185.2212 183.2461 177.0396 177.5506 181.9355 181.6886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 26 26 2 2 2 26 26 26 2 2 3 3 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 12 12 12 16 16 16 5 5 5 23 23 23 5 5 5 14 14 14 6 6 6 27 27 27 6 6 18 18 10 10 14 14 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 7 7 7 7 15 15 15 15 15 15 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 8 11 8 11 4 5 16 4 5 16 21 27 21 27 14 23 3 4 16 18 23 24 18 23 24 3 4 5 3 4 5 14 20 21 14 20 21 10 20 21 10 20 21 11 18 24 11 18 24 11 23 24 11 23 24 21 26 21 26 26 27 26 27 26 -52.3722 57.5355 -160.7739 -50.8663 86.3428 -52.7855 -150.5574 -167.9802 52.8916 -44.8803 107.5367 -0.1788 -1.3277 -109.0432 -6.6526 105.8512 -70.7823 153.1564 36.4944 77.9149 -33.1233 -157.7551 -168.9621 79.9997 -44.6321 63.7164 -161.8925 -29.9582 171.5111 -54.0978 77.8365 -79.7011 55.5636 179.5005 31.8698 167.1345 -68.9286 -29.9894 -162.3345 77.744 -141.2763 86.3786 -33.5429 -7.4221 -103.1894 124.4852 102.4994 6.7321 -125.5934 38.2499 148.0111 -87.1792 -72.6491 37.1121 161.9218 -171.2915 -64.3709 -62.5131 44.4076 43.6126 151.7429 -50.3129 57.8174 177.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255945168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9725,1.124,1.6305;1.358,.2426,1.8128;.0093,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.8271;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0702,-1.67;1.8613,-1.6222,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; 0.000000 0.979160 0.000000 0.975665 1.544319 0.000000 3.413995 3.754658 2.458938 0.000000 3.527869 3.555294 2.788776 2.555462 0.000000 4.186695 3.720425 4.768938 6.865009 5.293078 0.000000 2.772952 1.795981 3.128981 4.796112 4.120774 3.428137 0.000000 3.147740 2.232125 3.299705 4.529360 4.152062 4.362736 0.961592 0.000000 4.276940 4.995503 3.584252 3.197960 3.331697 6.935229 6.419320 6.602692 0.000000 4.118620 4.765961 3.537683 3.629592 3.057153 6.212410 6.100593 6.397842 0.982005 0.000000 3.043991 2.164504 3.238347 4.745288 3.560505 3.076006 0.980603 1.536883 6.141429 5.724039 0.000000 5.071283 5.713376 4.298379 3.428464 3.480291 7.588337 7.009332 7.122715 0.962384 1.537191 6.657853 0.000000 4.084319 4.022031 3.493205 3.525368 0.974672 5.003199 4.363817 4.511084 3.794786 3.305231 3.627518 3.879123 0.000000 4.023406 4.125505 3.508311 3.835401 1.527073 4.809781 4.724468 5.025512 3.292915 2.615545 4.017688 3.456539 0.978137 0.000000 2.790067 3.169191 1.817623 0.962167 1.875882 6.022910 4.308526 4.219084 2.707854 2.924876 4.160567 3.087311 2.819291 3.004830 0.000000 3.186770 3.758107 2.286164 1.557376 2.221794 6.328028 5.065848 5.089700 1.731345 2.083882 4.870044 2.167208 3.025780 2.932539 0.986245 0.000000 4.252798 3.897620 4.680388 6.604686 4.792292 0.962371 3.780184 4.661624 6.397398 5.603815 3.227111 6.987602 4.380904 4.094847 5.714005 5.928195 0.000000 4.036790 3.571719 4.316687 6.022548 4.079885 1.530980 3.251414 4.037846 6.126470 5.375189 2.521596 6.640511 3.636355 3.523566 5.168700 5.481645 0.980102 0.000000 4.125130 4.535488 3.799979 4.568798 2.995786 4.905742 5.563187 6.047740 2.719003 1.750539 5.008489 3.126761 2.768030 1.810345 3.671888 3.192865 4.159080 3.998824 0.000000 4.983208 5.371642 4.730501 5.498704 3.825467 5.196482 6.317632 6.858812 3.370823 2.397077 5.711715 3.664362 3.437304 2.461590 4.618207 4.095938 4.369497 4.329226 0.962174 0.000000 3.472779 3.884899 3.362684 4.667913 3.240373 4.123797 4.977492 5.566411 3.146033 2.262717 4.509636 3.765491 3.100638 2.249000 3.722365 3.373048 3.465410 3.444421 0.998466 1.571130 0.000000 3.978901 3.374002 3.944442 5.074269 3.044801 3.069685 2.721244 3.147024 5.876531 5.281465 1.744703 6.236021 2.642010 3.012195 4.363617 4.885901 2.731986 1.759095 4.227579 4.763106 3.954354 0.000000 3.836913 3.422855 3.581499 4.378550 2.126361 3.718969 3.198489 3.498694 5.050075 4.477753 2.294038 5.330920 1.647499 2.105048 3.650124 4.101715 3.223568 2.315774 3.543019 4.138746 3.454131 0.995437 0.000000 4.886677 4.228157 4.809442 5.689083 3.591009 3.660183 3.301456 3.581142 6.618030 6.028025 2.344669 6.882911 3.083052 3.582314 5.057127 5.612857 3.338359 2.377185 4.948795 5.408231 4.780837 0.962357 1.568094 0.000000 2.734369 3.089861 3.099026 5.128981 4.053866 3.104374 4.231476 4.980052 4.226036 3.539215 3.989906 5.019214 4.051423 3.440248 4.210709 4.095808 2.762635 3.026513 2.627885 3.086151 1.631845 3.947881 3.809803 4.868854 0.000000 1.750283 2.183328 2.192507 4.408728 3.671938 3.289718 3.550684 4.224368 4.045525 3.533672 3.456804 4.876514 3.876537 3.447127 3.542048 3.573566 3.125987 3.186328 2.989600 3.665199 2.096136 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0.5591014 0.4981724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -5.50187516e-01 1.11855225e+00 2.87492869e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001870288 0.002815322 0.000226299 0.001094161 -0.001921765 0.000437145 -0.003349824 -0.000235203 0.000428381 -0.001362407 -0.000027718 0.002509794 -0.000521849 0.001749662 0.002581814 0.003354039 -0.000056828 0.001014500 0.003048756 0.002125139 0.000288626 -0.001118686 -0.001331206 0.003433046 0.000448925 0.002381013 0.001374311 0.001525203 -0.001432014 -0.001612211 -0.001191774 -0.001265044 -0.002745487 -0.003378705 0.000089970 -0.000474298 -0.001541440 -0.002010832 -0.000305485 0.000062273 0.002146378 -0.001820141 0.002046190 -0.001737791 -0.000495680 -0.000504834 0.000826633 -0.000519042 0.000173876 0.001080729 -0.002852849 -0.001892548 -0.001618857 0.001807759 -0.001415435 -0.000784390 0.000478498 -0.000297214 0.000315910 -0.002659619 -0.000255765 0.000296179 -0.000508359 0.001469988 0.000482855 -0.000271905 -0.000298896 -0.000419658 -0.000089304 -0.000233340 -0.002734523 -0.000326872 0.001357871 0.002368478 -0.000717024 -0.000033324 0.000107048 0.001387003 0.000944469 -0.001209485 -0.000568900 0.003433046 0.001569338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327454368748 -688.327454630981 -0.000000262233 -688.327454629516 0.000000001465 -688.327454635101 -0.000000005584 -688.327454635152 -0.000000000051 -688.327454635155 -0.000000000004 -688.327454635 6 6.859635648251e+02 -2.826036919170e+03 8.527188739038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT7132S Sat Oct 1 10:35:21 2022 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.785020 0.410859 0.385186 0.350018 0.335487 0.304110 -0.755477 0.316377 -0.715330 0.409205 0.432266 0.308799 -0.685619 0.366648 -0.758442 0.413994 -0.713818 0.404467 -0.799008 0.347191 0.442501 -0.785101 0.433889 0.343660 -0.812907 0.389038 0.417026 -0.00000 -19.12905 -19.12875 -19.12709 -19.12482 -19.12278 -19.12266 -19.11673 -19.11031 -19.10983 -1.02800 -1.02242 -1.01654 -1.01098 -1.01066 -1.00807 -0.99719 -0.99530 -0.98725 -0.54496 -0.54133 -0.53883 -0.53212 -0.52949 -0.52808 -0.52192 -0.52082 -0.52005 -0.43992 -0.42765 -0.42371 -0.40496 -0.40196 -0.39313 -0.38791 -0.38202 -0.36767 -0.33075 -0.32885 -0.32813 -0.32231 -0.32113 -0.32015 -0.31902 -0.31553 -0.31091 0.00459 0.03292 0.04663 0.05998 0.06889 0.07477 0.09012 0.10250 0.11213 0.12089 0.12322 0.12733 0.14081 0.14375 0.14495 0.14949 0.15855 0.16280 0.17177 0.17487 0.18429 0.19490 0.20098 0.20333 0.20877 0.21612 0.21994 0.22331 0.22983 0.24060 0.24208 0.25573 0.26139 0.26688 0.26973 0.27156 0.27561 0.28527 0.28934 0.29298 0.29597 0.29874 0.30066 0.30663 0.33500 0.34509 0.37636 0.39073 0.42117 0.43787 0.45788 0.46367 0.47823 0.50100 0.51190 0.51347 0.52562 0.54359 0.55124 0.55764 0.56482 0.57103 0.58603 0.59473 0.60788 0.61641 0.62647 0.64189 0.64930 0.66047 0.67514 0.69797 0.91574 0.94418 0.95034 0.96527 0.98112 0.99519 0.99700 1.01009 1.01727 1.02579 1.04069 1.04924 1.05220 1.05889 1.06926 1.07068 1.07535 1.08701 1.09116 1.09378 1.10224 1.10628 1.11265 1.11905 1.12374 1.13346 1.14296 1.22383 1.23668 1.23775 1.26344 1.27316 1.27970 1.28728 1.30490 1.31498 1.32466 1.33237 1.34454 1.35061 1.37556 1.38066 1.38562 1.39493 1.42056 1.43225 1.44402 1.44589 1.47378 1.48083 1.51858 1.52615 1.53068 1.56450 1.58531 1.59027 1.60509 1.61529 1.63315 1.66093 1.67486 1.68926 1.69991 1.70481 1.71263 1.74794 1.77105 1.77266 1.78924 1.82287 1.84664 1.85806 2.02101 2.02876 2.03722 2.04045 2.05926 2.06492 2.20449 2.24112 2.24826 2.29427 2.31082 2.32373 2.34340 2.35358 2.36306 2.40682 2.43305 2.45841 2.53916 2.55682 2.57576 2.59734 2.60051 2.61560 2.67940 2.70070 2.70716 2.71870 2.72567 2.73781 2.76860 2.78743 2.80800 2.83062 2.84809 2.88123 3.07100 3.07485 3.07821 3.08589 3.09658 3.09984 3.10639 3.11385 3.12299 3.13335 3.13758 3.15259 3.15574 3.16760 3.17620 3.17899 3.18774 3.19651 3.29348 3.30162 3.31465 3.31586 3.32080 3.32961 3.34266 3.35567 3.38646 3.67934 3.68368 3.70011 3.71051 3.71761 3.72730 3.74297 3.74917 3.76816 3.89851 3.90012 3.91569 3.91970 3.92798 3.93631 3.94428 3.94977 3.95861 5.00014 5.00420 5.00857 5.01822 5.02180 5.03081 5.04198 5.05269 5.07114 5.36668 5.38658 5.38992 5.41982 5.44069 5.45497 5.48232 5.48562 5.49425 5.64179 5.65180 5.66435 5.67159 5.67534 5.69211 5.70953 5.75901 5.76610 49.87060 49.88401 49.89236 49.91065 49.92375 49.93164 49.93420 49.95403 49.97329 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.787967 0.408401 0.390816 0.352176 0.346195 0.308149 -0.750996 0.323251 -0.725292 0.410685 0.416870 0.315635 -0.697144 0.363668 -0.752665 0.406283 -0.723219 0.405421 -0.775813 0.349713 0.420310 -0.761340 0.415839 0.344571 -0.795538 0.379918 0.412076 -0.00000 -4.13205698e-01 9.95675204e-01 2.91975588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0503 2.5308 7.4213 7.9110 -42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842 13.0784 5.7860 -18.8643 3.8126 -0.5354 2.9842 -22.9370 39.0524 35.2651 -35.8475 11.9976 49.9623 27.5433 -3.1045 26.6900 13.4553 -1296.6761 -617.4553 -643.4169 -38.0019 -107.4178 98.7385 6.2556 69.5263 5.1891 -325.4174 -320.8708 -266.7584 37.6802 -12.9639 -5.6058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274546 2.958E-9 1.769E-5 1.7771943,-4.8642883,3.0870941,-10.4453886,-0.7176814,-6.3401581 C01[X(H18O9)] -2.1671639 -2.1992226 0.3923049 -0.000004330 -0.000017128 -0.000004640 -0.000003394 0.000009507 -0.000004604 -0.000038289 -0.000014080 0.000007043 0.000000598 -0.000010397 -0.000015563 0.000046707 0.000001557 0.000039651 -0.000015581 0.000012610 0.000007403 -0.000006467 -0.000013664 -0.000003374 -0.000008884 0.000007276 -0.000013524 0.000009755 -0.000011055 -0.000019329 -0.000017349 0.000014777 -0.000002769 0.000003191 -0.000003197 -0.000003122 0.000016773 -0.000007404 0.000002655 -0.000031453 0.000025381 -0.000022063 0.000019098 -0.000011448 0.000018264 0.000002392 0.000017450 -0.000043517 -0.000005278 -0.000011305 0.000029444 0.000007241 -0.000013296 0.000005183 0.000003052 0.000002628 0.000006632 0.000039450 0.000002785 -0.000014980 0.000006785 0.000019953 0.000015675 -0.000057016 -0.000022040 -0.000014499 -0.000012748 0.000015446 0.000018211 0.000002569 -0.000006895 -0.000019994 0.000007124 0.000013528 -0.000004422 0.000033893 -0.000009503 0.000027252 0.000003896 -0.000003699 0.000003223 -0.000001736 0.000012211 0.000005762 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF206 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; Optimization 9Agua-solo CONF206 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 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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/9H2O/9Agua-solo/water/CONF206/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 R28 R29 R30 1 1 1 2 3 4 5 5 6 7 7 9 9 9 10 11 13 13 14 15 17 17 18 19 19 21 22 22 25 25 2 3 26 7 15 15 13 15 17 8 11 10 12 16 19 22 14 23 19 16 18 27 22 20 21 25 23 24 26 27 0.9809 0.9786 1.795 1.8154 1.825 0.9649 0.9778 1.8601 0.9652 0.965 0.9826 0.9832 0.9652 1.7694 1.785 1.7765 0.9792 1.7082 1.8352 0.9861 0.9824 1.8147 1.7822 0.9648 0.9928 1.7115 0.9921 0.965 0.9844 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 2 2 3 13 2 2 8 10 10 12 5 5 14 3 3 3 4 4 5 6 6 18 10 10 10 14 14 20 11 11 11 18 18 23 21 21 26 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 15 8 11 11 12 16 16 14 23 23 4 5 16 5 16 16 18 27 27 14 20 21 20 21 21 18 23 24 23 24 24 26 27 27 104.971 101.657 105.1158 164.5024 109.8339 99.6154 105.1647 105.0856 97.7468 109.8488 103.3632 108.7485 106.1608 122.5182 93.3758 106.6886 127.129 106.3866 96.9478 104.9539 108.7239 98.6968 92.061 121.4416 107.68 125.8719 100.513 106.5929 89.5066 109.115 120.1896 110.8517 119.7998 106.486 103.4593 103.7307 104.6185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 7 13 9 17 19 13 1 17 1 1 9 7 13 9 17 19 13 1 17 2 3 10 11 14 16 18 21 23 26 27 2 3 10 11 14 16 18 21 23 26 27 7 15 19 22 19 15 22 25 22 25 25 7 15 19 22 19 15 22 25 22 25 25 5 8 1 3 1 6 1 4 1 5 2 5 8 1 3 1 6 1 4 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5526 170.6418 173.7908 167.5999 168.4968 173.4931 172.6727 176.6235 178.0344 178.1964 175.7703 185.781 176.1019 173.4286 185.2212 183.2461 177.0396 177.5506 181.9355 181.6886 184.8818 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 26 26 2 2 2 26 26 26 2 2 3 3 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 12 12 12 16 16 16 5 5 5 23 23 23 5 5 5 14 14 14 6 6 6 27 27 27 6 6 18 18 10 10 14 14 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 15 15 15 15 15 15 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 8 11 8 11 4 5 16 4 5 16 21 27 21 27 14 23 3 4 16 18 23 24 18 23 24 3 4 5 3 4 5 14 20 21 14 20 21 10 20 21 10 20 21 11 18 24 11 18 24 11 23 24 11 23 24 21 26 21 26 26 27 26 27 26 27 -52.3722 57.5355 -160.7739 -50.8663 86.3428 -52.7855 -150.5574 -167.9802 52.8916 -44.8803 107.5367 -0.1788 -1.3277 -109.0432 -6.6526 105.8512 -70.7823 153.1564 36.4944 77.9149 -33.1233 -157.7551 -168.9621 79.9997 -44.6321 63.7164 -161.8925 -29.9582 171.5111 -54.0978 77.8365 -79.7011 55.5636 179.5005 31.8698 167.1345 -68.9286 -29.9894 -162.3345 77.744 -141.2763 86.3786 -33.5429 -7.4221 -103.1894 124.4852 102.4994 6.7321 -125.5934 38.2499 148.0111 -87.1792 -72.6491 37.1121 161.9218 -171.2915 -64.3709 -62.5131 44.4076 43.6126 151.7429 -50.3129 57.8174 177.0677 -74.802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00004 0.00023 0.00056 0.00075 0.00101 0.00127 0.00130 0.00162 0.00189 0.00273 0.00314 0.00343 0.00371 0.00384 0.00476 0.00500 0.00539 0.00573 0.00656 0.00715 0.00759 0.00811 0.00841 0.00919 0.00970 0.00981 0.01057 0.01072 0.01143 0.01182 0.01190 0.01270 0.01293 0.01338 0.01373 0.01382 0.01481 0.01509 0.01573 0.01621 0.01644 0.01654 0.01723 0.01861 0.01915 0.01979 0.02010 0.02078 0.04311 0.04438 0.04656 0.04812 0.04990 0.05311 0.05553 0.06286 0.06330 0.38346 0.39663 0.40034 0.41591 0.42643 0.43302 0.44526 0.44999 0.45381 0.45852 0.46211 0.46623 0.52649 0.52735 0.52742 0.52749 0.52812 0.52833 Angle between quadratic step and forces= 83.15 degrees. 1 2 3 0.01923357 0.00028293 0.00000004 0.00022524 0.00004605 0.00004605 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85370 1.84927 3.39214 3.43057 3.44879 1.82345 1.84780 3.51512 1.82398 1.82359 1.85682 1.85801 1.82398 3.34367 3.37314 3.35711 1.85048 3.22802 3.46811 1.86355 1.85654 3.42930 3.36787 1.82324 1.87620 3.23432 1.87480 1.82352 1.86024 1.85433 1.83209 1.77425 1.83462 2.87111 1.91696 1.73862 1.83547 1.83409 1.70600 1.91722 1.80403 1.89802 1.85286 2.13835 1.62972 1.86207 2.21882 1.85680 1.69206 1.83179 1.89759 1.72258 1.60677 2.11956 1.87937 2.19688 1.75428 1.86040 1.56218 1.90442 2.09770 1.93473 2.09090 1.85853 1.80571 1.81044 1.82594 3.10963 3.16869 2.97826 3.03322 2.92517 2.94082 3.02803 3.01371 3.08266 3.10729 3.11011 3.06777 3.24249 3.07356 3.02690 3.23272 3.19825 3.08992 3.09884 3.17537 3.17106 3.22680 -0.91407 1.00418 -2.80603 -0.88778 1.50697 -0.92128 -2.62772 -2.93181 0.92313 -0.78331 1.87687 -0.00312 -0.02317 -1.90316 -0.11611 1.84745 -1.23538 2.67308 0.63695 1.35987 -0.57811 -2.75335 -2.94894 1.39626 -0.77898 1.11206 -2.82556 -0.52287 2.99343 -0.94418 1.35850 -1.39105 0.96977 3.13287 0.55623 2.91705 -1.20303 -0.52341 -2.83327 1.35689 -2.46574 1.50759 -0.58543 -0.12954 -1.80099 2.17268 1.78895 0.11750 -2.19202 0.66759 2.58328 -1.52156 -1.26797 0.64773 2.82607 -2.98960 -1.12348 -1.09106 0.77506 0.76118 2.64841 -0.87813 1.00910 3.09041 -1.30554 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 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 -0.00000 -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 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00046 -0.00205 -0.00078 -0.00001 0.00026 -0.00521 -0.00002 -0.00016 -0.00030 0.00002 -0.00002 0.00006 0.00019 0.00145 -0.00020 -0.00086 0.00234 -0.00003 -0.00021 0.00043 0.00070 -0.00003 -0.00018 0.00058 -0.00005 -0.00011 -0.00001 0.00005 0.00165 -0.01150 0.00163 0.00264 0.00225 0.00550 0.00124 -0.00009 0.00099 -0.00146 0.00017 -0.00577 0.00050 0.00239 0.00433 -0.00119 -0.00543 0.00019 -0.00080 -0.00140 -0.01292 0.00385 -0.00254 -0.00399 -0.00119 0.00591 0.00228 -0.00015 -0.03078 0.01234 0.01046 0.00212 0.00325 0.00094 -0.00166 0.00234 -0.00135 0.00482 0.00683 0.00097 0.00060 0.00038 -0.00136 0.00002 -0.00004 -0.00207 -0.00064 -0.00619 -0.00473 0.00081 -0.00019 -0.01467 0.00133 0.00243 0.00737 0.00180 -0.00027 0.00812 -0.00564 -0.04367 -0.03774 -0.04217 -0.03623 0.00823 0.00780 0.00732 -0.00264 -0.00307 -0.00354 0.00623 0.00565 0.00858 0.00800 0.01151 0.00986 -0.00633 -0.01025 -0.00699 0.02491 0.03325 0.00722 0.03201 0.04035 0.01432 0.00230 0.00527 -0.00169 0.00206 0.00504 -0.00193 0.00274 0.00578 0.00107 0.00164 0.00468 -0.00002 -0.00393 0.00107 -0.00549 0.00213 0.00713 0.00057 -0.01897 0.01089 0.00386 -0.02124 0.00862 0.00159 -0.03244 -0.03046 -0.02223 -0.01928 -0.01729 -0.00906 0.02532 0.02412 0.02107 0.01988 -0.00813 -0.00937 -0.00607 -0.00731 -0.01498 -0.01622 0.00001 -0.00003 -0.00048 -0.00206 -0.00080 -0.00001 0.00023 -0.00524 -0.00002 -0.00016 -0.00027 0.00004 -0.00002 0.00007 0.00020 0.00148 -0.00018 -0.00084 0.00237 -0.00002 -0.00023 0.00041 0.00068 -0.00003 -0.00017 0.00059 -0.00004 -0.00011 -0.00003 0.00003 0.00161 -0.01153 0.00167 0.00266 0.00220 0.00537 0.00126 -0.00009 0.00100 -0.00146 0.00017 -0.00577 0.00049 0.00241 0.00429 -0.00119 -0.00543 0.00020 -0.00078 -0.00139 -0.01289 0.00373 -0.00254 -0.00397 -0.00120 0.00590 0.00228 -0.00019 -0.03071 0.01222 0.01030 0.00219 0.00330 0.00080 -0.00167 0.00233 -0.00136 0.00463 0.00677 0.00095 0.00049 0.00033 -0.00139 -0.00005 -0.00003 -0.00214 -0.00071 -0.00625 -0.00482 0.00086 -0.00018 -0.01465 0.00133 0.00246 0.00732 0.00177 -0.00022 0.00812 -0.00560 -0.04370 -0.03776 -0.04212 -0.03618 0.00827 0.00785 0.00739 -0.00264 -0.00306 -0.00352 0.00616 0.00560 0.00857 0.00802 0.01151 0.00986 -0.00634 -0.01021 -0.00699 0.02488 0.03338 0.00711 0.03200 0.04051 0.01423 0.00227 0.00528 -0.00168 0.00204 0.00505 -0.00191 0.00274 0.00579 0.00107 0.00164 0.00469 -0.00003 -0.00392 0.00109 -0.00549 0.00216 0.00716 0.00059 -0.01898 0.01090 0.00383 -0.02126 0.00862 0.00155 -0.03239 -0.03047 -0.02229 -0.01922 -0.01730 -0.00911 0.02535 0.02410 0.02110 0.01985 -0.00814 -0.00939 -0.00607 -0.00733 -0.01497 -0.01622 1.85370 1.84924 3.39166 3.42851 3.44799 1.82344 1.84803 3.50989 1.82396 1.82343 1.85655 1.85805 1.82395 3.34374 3.37334 3.35859 1.85030 3.22718 3.47048 1.86353 1.85632 3.42971 3.36855 1.82321 1.87603 3.23491 1.87476 1.82341 1.86021 1.85437 1.83370 1.76272 1.83629 2.87377 1.91916 1.74399 1.83673 1.83400 1.70701 1.91576 1.80419 1.89225 1.85335 2.14075 1.63401 1.86088 2.21339 1.85700 1.69128 1.83040 1.88470 1.72632 1.60423 2.11559 1.87817 2.20277 1.75656 1.86021 1.53148 1.91664 2.10801 1.93692 2.09420 1.85933 1.80404 1.81278 1.82458 3.11426 3.17546 2.97921 3.03371 2.92550 2.93944 3.02797 3.01368 3.08052 3.10658 3.10386 3.06295 3.24335 3.07338 3.01225 3.23405 3.20071 3.09725 3.10062 3.17515 3.17919 3.22120 -0.95777 0.96642 -2.84815 -0.92396 1.51523 -0.91343 -2.62034 -2.93445 0.92007 -0.78683 1.88303 0.00248 -0.01460 -1.89515 -0.10459 1.85731 -1.24172 2.66287 0.62995 1.38475 -0.54473 -2.74624 -2.91694 1.43677 -0.76475 1.11433 -2.82028 -0.52455 2.99547 -0.93914 1.35659 -1.38831 0.97555 3.13394 0.55787 2.92174 -1.20306 -0.52733 -2.83218 1.35140 -2.46358 1.51475 -0.58485 -0.14852 -1.79009 2.17651 1.76769 0.12611 -2.19047 0.63519 2.55281 -1.54385 -1.28719 0.63043 2.81696 -2.96425 -1.09938 -1.06996 0.79490 0.75304 2.63902 -0.88420 1.00178 3.07545 -1.32176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.126250 0.019260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736832e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.0411226543 27 27 27 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) -0.0247545518 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980935 0.000000 0.978593 1.554297 0.000000 3.439866 3.800669 2.480954 0.000000 3.415042 3.463106 2.681524 2.560856 0.000000 4.465888 3.993900 5.055337 7.176763 5.454209 0.000000 2.794309 1.815381 3.194694 4.960215 4.157587 3.560636 0.000000 3.269315 2.327150 3.496980 4.866042 4.349822 4.473339 0.965003 0.000000 4.278525 5.013024 3.604358 3.255288 3.339840 7.149700 6.509284 6.866709 0.000000 4.142277 4.797887 3.576168 3.686329 3.048830 6.420808 6.184779 6.642001 0.983219 0.000000 3.093822 2.203857 3.325355 4.915488 3.629343 3.220547 0.982587 1.546866 6.267226 5.844027 0.000000 5.142077 5.819120 4.396556 3.584557 3.656956 7.875788 7.221295 7.522825 0.965206 1.546714 6.910001 0.000000 3.973933 3.921669 3.397250 3.532119 0.977814 5.109067 4.363737 4.651681 3.806095 3.295326 3.655658 4.054685 0.000000 3.965321 4.079967 3.466924 3.868567 1.535456 4.941365 4.754708 5.193613 3.301495 2.605749 4.083711 3.599392 0.979234 0.000000 2.800604 3.204198 1.825023 0.964931 1.860124 6.328003 4.454427 4.531960 2.741855 2.969389 4.326626 3.227350 2.814539 3.032134 0.000000 3.208815 3.797713 2.310164 1.562203 2.208242 6.624174 5.196613 5.386265 1.769392 2.136931 5.027549 2.285196 3.025143 2.959131 0.986146 0.000000 4.338899 3.975165 4.782929 6.747311 4.829137 0.965210 3.769306 4.666113 6.478551 5.690277 3.246346 7.149252 4.387738 4.131992 5.855847 6.069488 0.000000 4.093912 3.610507 4.404480 6.173610 4.153454 1.544733 3.206045 4.016938 6.249203 5.502925 2.505530 6.866962 3.686041 3.614303 5.324263 5.643096 0.982441 0.000000 4.197278 4.612105 3.894521 4.691950 3.045371 5.079426 5.663016 6.283966 2.758309 1.784986 5.146580 3.204944 2.796910 1.835245 3.792631 3.313564 4.239986 4.139350 0.000000 5.069425 5.463920 4.833337 5.619256 3.896735 5.364710 6.427211 7.094510 3.405090 2.431817 5.862803 3.713526 3.501586 2.524705 4.738002 4.211773 4.477161 4.501264 0.964817 0.000000 3.570949 3.983057 3.481901 4.801896 3.262821 4.309842 5.072977 5.784454 3.173251 2.290929 4.644938 3.827031 3.094612 2.240263 3.852828 3.499740 3.545561 3.575144 0.992841 1.569620 0.000000 4.039099 3.420779 4.031501 5.231933 3.143413 3.170945 2.751438 3.211495 6.011768 5.406323 1.776506 6.501079 2.698853 3.102699 4.526976 5.046797 2.759747 1.782201 4.366911 4.920945 4.087281 0.000000 3.835320 3.404397 3.613914 4.508531 2.224359 3.803149 3.198087 3.588005 5.169910 4.583278 2.300985 5.592177 1.708197 2.192713 3.784279 4.237461 3.221142 2.327923 3.664839 4.280277 3.553931 0.992100 0.000000 4.952997 4.290753 4.893210 5.837641 3.694873 3.746246 3.379014 3.670002 6.737063 6.130226 2.410648 7.137838 3.147053 3.662178 5.208886 5.756474 3.374745 2.411794 5.061099 5.538996 4.889869 0.964968 1.568049 0.000000 2.778824 3.118453 3.172396 5.235390 4.029055 3.252394 4.209938 5.053151 4.272743 3.607901 4.022357 5.107939 4.009961 3.429460 4.310126 4.206807 2.793454 3.073407 2.698675 3.179344 1.711530 4.011571 3.835383 4.929674 0.000000 1.795044 2.212685 2.257427 4.493790 3.604930 3.497681 3.544226 4.318250 4.063011 3.569325 3.496634 4.946926 3.793566 3.397736 3.616034 3.653835 3.171482 3.228518 3.040276 3.732776 2.163950 3.822879 3.625536 4.783326 0.984399 0.000000 3.154634 3.194051 3.605127 5.697476 4.169890 2.312860 3.854025 4.758818 5.015766 4.284158 3.552612 5.791776 3.982708 3.497488 4.766470 4.799144 1.814705 2.190318 3.083672 3.471268 2.165526 3.409815 3.429381 4.282770 0.981270 1.555479 0.000000 H18O9 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1483,1.3569,-1.7098;.999,1.581,-1.2757;-.5399,1.5997,-1.0579;-2.2359,2.7441,.3454;-.9661,.8283,1.4747;3.3662,-1.5977,-.7824;2.5822,1.8578,-.4318;2.6118,2.7548,-.0771;-3.6156,-.1284,-.3197;-2.9733,-.84,-.1012;2.4554,1.2763,.35;-4.2977,-.1881,.3607;-.5903,.0805,1.9804;-.9237,-.7064,1.5023;-1.8263,1.8817,.2056;-2.5604,1.2538,.0073;2.6136,-1.9076,-.2635;2.4898,-1.2275,.4346;-1.5912,-1.9029,.2813;-1.709,-2.8499,.4239;-.9257,-1.8068,-.4491;2.0806,.0636,1.593;1.1057,.0773,1.7767;2.5214,.0957,2.4507;.2354,-1.4198,-1.6455;.1952,-.4375,-1.6947;1.0929,-1.611,-1.2083; 0.9066642 0.5591014 0.4981724 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327454635148 -688.327454635 1 6.859635624950e+02 -2.826036908073e+03 8.527188651377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.94D+01 1.44D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.62D+00 1.70D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.51D-02 1.49D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.27D-05 5.85D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.88D-08 2.49D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 9.79D-11 7.80D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.80D-14 2.28D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 7.24D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.759 -0.286 99.725 -0.544 -0.219 94.913 94.535 -0.342 93.333 -0.922 0.008 87.889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3688.300S Sat Oct 1 10:43:20 2022 -19.12905 -19.12875 -19.12709 -19.12482 -19.12278 -19.12266 -19.11673 -19.11031 -19.10983 -1.02800 -1.02242 -1.01654 -1.01098 -1.01066 -1.00807 -0.99719 -0.99530 -0.98725 -0.54496 -0.54133 -0.53883 -0.53212 -0.52949 -0.52808 -0.52192 -0.52082 -0.52005 -0.43992 -0.42765 -0.42371 -0.40496 -0.40196 -0.39313 -0.38791 -0.38202 -0.36767 -0.33075 -0.32885 -0.32813 -0.32231 -0.32113 -0.32015 -0.31902 -0.31553 -0.31091 0.00459 0.03292 0.04663 0.05998 0.06889 0.07477 0.09012 0.10250 0.11213 0.12089 0.12322 0.12733 0.14081 0.14375 0.14495 0.14949 0.15855 0.16280 0.17177 0.17487 0.18429 0.19490 0.20098 0.20333 0.20877 0.21612 0.21994 0.22331 0.22983 0.24060 0.24208 0.25573 0.26139 0.26688 0.26973 0.27156 0.27561 0.28527 0.28934 0.29298 0.29597 0.29874 0.30066 0.30663 0.33500 0.34509 0.37636 0.39073 0.42117 0.43787 0.45788 0.46367 0.47823 0.50100 0.51190 0.51347 0.52562 0.54359 0.55124 0.55764 0.56482 0.57103 0.58603 0.59473 0.60788 0.61641 0.62647 0.64189 0.64930 0.66047 0.67514 0.69797 0.91574 0.94418 0.95034 0.96527 0.98112 0.99519 0.99700 1.01009 1.01727 1.02579 1.04069 1.04924 1.05220 1.05889 1.06926 1.07068 1.07535 1.08701 1.09116 1.09378 1.10224 1.10628 1.11265 1.11905 1.12374 1.13346 1.14296 1.22383 1.23668 1.23775 1.26344 1.27316 1.27970 1.28728 1.30490 1.31498 1.32466 1.33237 1.34454 1.35061 1.37556 1.38066 1.38562 1.39493 1.42056 1.43225 1.44402 1.44589 1.47378 1.48083 1.51858 1.52615 1.53068 1.56450 1.58531 1.59027 1.60509 1.61529 1.63315 1.66093 1.67486 1.68926 1.69991 1.70481 1.71263 1.74794 1.77105 1.77266 1.78924 1.82287 1.84664 1.85806 2.02101 2.02876 2.03722 2.04045 2.05926 2.06492 2.20449 2.24112 2.24826 2.29427 2.31082 2.32373 2.34340 2.35358 2.36306 2.40682 2.43305 2.45841 2.53916 2.55682 2.57576 2.59734 2.60051 2.61560 2.67940 2.70070 2.70716 2.71870 2.72567 2.73781 2.76860 2.78743 2.80800 2.83062 2.84809 2.88123 3.07100 3.07485 3.07821 3.08589 3.09658 3.09984 3.10639 3.11385 3.12299 3.13335 3.13758 3.15259 3.15574 3.16760 3.17620 3.17899 3.18774 3.19651 3.29348 3.30162 3.31465 3.31586 3.32080 3.32961 3.34266 3.35567 3.38646 3.67934 3.68368 3.70011 3.71051 3.71761 3.72730 3.74297 3.74917 3.76816 3.89851 3.90012 3.91569 3.91970 3.92798 3.93631 3.94428 3.94977 3.95861 5.00014 5.00420 5.00857 5.01822 5.02180 5.03081 5.04198 5.05269 5.07114 5.36668 5.38658 5.38992 5.41982 5.44069 5.45497 5.48232 5.48562 5.49425 5.64179 5.65180 5.66435 5.67159 5.67534 5.69211 5.70953 5.75901 5.76610 49.87060 49.88401 49.89236 49.91065 49.92375 49.93164 49.93420 49.95403 49.97329 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.787967 0.408400 0.390816 0.352176 0.346195 0.308149 -0.750996 0.323251 -0.725292 0.410685 0.416870 0.315635 -0.697144 0.363668 -0.752665 0.406283 -0.723219 0.405421 -0.775813 0.349713 0.420310 -0.761340 0.415839 0.344571 -0.795538 0.379918 0.412076 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.011249 -0.010875 0.001029 0.012718 0.005794 -0.009649 -0.005791 -0.000931 -0.003545 -0.00000 -4.13205605e-01 9.95675306e-01 2.91975593e+00 1.02758859e+02 -2.85510197e-01 9.97249478e+01 -5.44232791e-01 -2.18890813e-01 9.49127185e+01 -22.9218 -0.0008 -0.0003 0.0007 8.7660 14.0785 19.1091 40.2234 44.6111 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 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5324 40.0002 44.2912 48.7669 57.6113 60.8544 76.3599 77.3868 89.5973 166.8302 171.0246 178.4774 190.9661 201.5650 209.2606 217.4357 218.7506 226.5350 235.8059 240.4043 244.9513 252.4103 254.5591 267.0198 273.2291 280.7606 293.2505 364.6356 422.5900 428.9584 459.7667 496.1575 501.4883 549.9410 568.3381 573.2701 591.3908 647.8119 660.6404 681.9333 703.5678 720.7750 761.6665 772.2917 788.4432 810.8091 869.2808 890.1000 1596.1359 1608.8525 1610.9735 1616.5481 1624.1933 1629.8518 1644.7308 1657.9947 1664.2643 3215.0555 3233.6003 3353.4170 3392.8900 3417.0043 3440.9576 3451.4291 3479.0486 3495.2577 3519.3130 3531.6472 3562.2282 3828.4639 3831.0219 3831.5099 3832.6970 3834.2536 3835.1094 4.9922 5.2524 5.2520 5.6697 6.4294 6.5471 6.7751 6.7938 6.9894 3.3558 2.5970 5.9235 3.9367 3.9449 4.0650 4.4086 3.9189 2.0879 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF206 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 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 315 A 306 A 306 468 315 45 45 599.0411226543 27 27 27 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) -0.0247545518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980935 0.000000 0.978593 1.554297 0.000000 3.439866 3.800669 2.480954 0.000000 3.415042 3.463106 2.681524 2.560856 0.000000 4.465888 3.993900 5.055337 7.176763 5.454209 0.000000 2.794309 1.815381 3.194694 4.960215 4.157587 3.560636 0.000000 3.269315 2.327150 3.496980 4.866042 4.349822 4.473339 0.965003 0.000000 4.278525 5.013024 3.604358 3.255288 3.339840 7.149700 6.509284 6.866709 0.000000 4.142277 4.797887 3.576168 3.686329 3.048830 6.420808 6.184779 6.642001 0.983219 0.000000 3.093822 2.203857 3.325355 4.915488 3.629343 3.220547 0.982587 1.546866 6.267226 5.844027 0.000000 5.142077 5.819120 4.396556 3.584557 3.656956 7.875788 7.221295 7.522825 0.965206 1.546714 6.910001 0.000000 3.973933 3.921669 3.397250 3.532119 0.977814 5.109067 4.363737 4.651681 3.806095 3.295326 3.655658 4.054685 0.000000 3.965321 4.079967 3.466924 3.868567 1.535456 4.941365 4.754708 5.193613 3.301495 2.605749 4.083711 3.599392 0.979234 0.000000 2.800604 3.204198 1.825023 0.964931 1.860124 6.328003 4.454427 4.531960 2.741855 2.969389 4.326626 3.227350 2.814539 3.032134 0.000000 3.208815 3.797713 2.310164 1.562203 2.208242 6.624174 5.196613 5.386265 1.769392 2.136931 5.027549 2.285196 3.025143 2.959131 0.986146 0.000000 4.338899 3.975165 4.782929 6.747311 4.829137 0.965210 3.769306 4.666113 6.478551 5.690277 3.246346 7.149252 4.387738 4.131992 5.855847 6.069488 0.000000 4.093912 3.610507 4.404480 6.173610 4.153454 1.544733 3.206045 4.016938 6.249203 5.502925 2.505530 6.866962 3.686041 3.614303 5.324263 5.643096 0.982441 0.000000 4.197278 4.612105 3.894521 4.691950 3.045371 5.079426 5.663016 6.283966 2.758309 1.784986 5.146580 3.204944 2.796910 1.835245 3.792631 3.313564 4.239986 4.139350 0.000000 5.069425 5.463920 4.833337 5.619256 3.896735 5.364710 6.427211 7.094510 3.405090 2.431817 5.862803 3.713526 3.501586 2.524705 4.738002 4.211773 4.477161 4.501264 0.964817 0.000000 3.570949 3.983057 3.481901 4.801896 3.262821 4.309842 5.072977 5.784454 3.173251 2.290929 4.644938 3.827031 3.094612 2.240263 3.852828 3.499740 3.545561 3.575144 0.992841 1.569620 0.000000 4.039099 3.420779 4.031501 5.231933 3.143413 3.170945 2.751438 3.211495 6.011768 5.406323 1.776506 6.501079 2.698853 3.102699 4.526976 5.046797 2.759747 1.782201 4.366911 4.920945 4.087281 0.000000 3.835320 3.404397 3.613914 4.508531 2.224359 3.803149 3.198087 3.588005 5.169910 4.583278 2.300985 5.592177 1.708197 2.192713 3.784279 4.237461 3.221142 2.327923 3.664839 4.280277 3.553931 0.992100 0.000000 4.952997 4.290753 4.893210 5.837641 3.694873 3.746246 3.379014 3.670002 6.737063 6.130226 2.410648 7.137838 3.147053 3.662178 5.208886 5.756474 3.374745 2.411794 5.061099 5.538996 4.889869 0.964968 1.568049 0.000000 2.778824 3.118453 3.172396 5.235390 4.029055 3.252394 4.209938 5.053151 4.272743 3.607901 4.022357 5.107939 4.009961 3.429460 4.310126 4.206807 2.793454 3.073407 2.698675 3.179344 1.711530 4.011571 3.835383 4.929674 0.000000 1.795044 2.212685 2.257427 4.493790 3.604930 3.497681 3.544226 4.318250 4.063011 3.569325 3.496634 4.946926 3.793566 3.397736 3.616034 3.653835 3.171482 3.228518 3.040276 3.732776 2.163950 3.822879 3.625536 4.783326 0.984399 0.000000 3.154634 3.194051 3.605127 5.697476 4.169890 2.312860 3.854025 4.758818 5.015766 4.284158 3.552612 5.791776 3.982708 3.497488 4.766470 4.799144 1.814705 2.190318 3.083672 3.471268 2.165526 3.409815 3.429381 4.282770 0.981270 1.555479 0.000000 H18O9 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1483,1.3569,-1.7098;.999,1.581,-1.2757;-.5399,1.5997,-1.0579;-2.2359,2.7441,.3454;-.9661,.8283,1.4747;3.3662,-1.5977,-.7824;2.5822,1.8578,-.4318;2.6118,2.7548,-.0771;-3.6156,-.1284,-.3197;-2.9733,-.84,-.1012;2.4554,1.2763,.35;-4.2977,-.1881,.3607;-.5903,.0805,1.9804;-.9237,-.7064,1.5023;-1.8263,1.8817,.2056;-2.5604,1.2538,.0073;2.6136,-1.9076,-.2635;2.4898,-1.2275,.4346;-1.5912,-1.9029,.2813;-1.709,-2.8499,.4239;-.9257,-1.8068,-.4491;2.0806,.0636,1.593;1.1057,.0773,1.7767;2.5214,.0957,2.4507;.2354,-1.4198,-1.6455;.1952,-.4375,-1.6947;1.0929,-1.611,-1.2083; 0.9066642 0.5591014 0.4981724 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327454635137 -688.327454635 1 6.859635658483e+02 -2.826036909073e+03 8.527188627842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT66.800S Sat Oct 1 10:43:29 2022 -19.12905 -19.12875 -19.12709 -19.12482 -19.12278 -19.12266 -19.11673 -19.11031 -19.10983 -1.02800 -1.02242 -1.01654 -1.01098 -1.01066 -1.00807 -0.99719 -0.99530 -0.98725 -0.54496 -0.54133 -0.53883 -0.53212 -0.52949 -0.52808 -0.52192 -0.52082 -0.52005 -0.43992 -0.42765 -0.42371 -0.40496 -0.40196 -0.39313 -0.38791 -0.38202 -0.36767 -0.33075 -0.32885 -0.32813 -0.32231 -0.32113 -0.32015 -0.31902 -0.31553 -0.31091 0.00459 0.03292 0.04663 0.05998 0.06889 0.07477 0.09012 0.10250 0.11213 0.12089 0.12322 0.12733 0.14081 0.14375 0.14495 0.14949 0.15855 0.16280 0.17177 0.17487 0.18429 0.19490 0.20098 0.20333 0.20877 0.21612 0.21994 0.22331 0.22983 0.24060 0.24208 0.25573 0.26139 0.26688 0.26973 0.27156 0.27561 0.28527 0.28934 0.29298 0.29597 0.29874 0.30066 0.30663 0.33500 0.34509 0.37636 0.39073 0.42117 0.43787 0.45788 0.46367 0.47823 0.50100 0.51190 0.51347 0.52562 0.54359 0.55124 0.55764 0.56482 0.57103 0.58603 0.59473 0.60788 0.61641 0.62647 0.64189 0.64930 0.66047 0.67514 0.69797 0.91574 0.94418 0.95034 0.96527 0.98112 0.99519 0.99700 1.01009 1.01727 1.02579 1.04069 1.04924 1.05220 1.05889 1.06926 1.07068 1.07535 1.08701 1.09116 1.09378 1.10224 1.10628 1.11265 1.11905 1.12374 1.13346 1.14296 1.22383 1.23668 1.23775 1.26344 1.27316 1.27970 1.28728 1.30490 1.31498 1.32466 1.33237 1.34454 1.35061 1.37556 1.38066 1.38562 1.39493 1.42056 1.43225 1.44402 1.44589 1.47378 1.48083 1.51858 1.52615 1.53068 1.56450 1.58531 1.59027 1.60509 1.61529 1.63315 1.66093 1.67486 1.68926 1.69991 1.70481 1.71263 1.74794 1.77105 1.77266 1.78924 1.82287 1.84664 1.85806 2.02101 2.02876 2.03722 2.04045 2.05926 2.06492 2.20449 2.24112 2.24826 2.29427 2.31082 2.32373 2.34340 2.35358 2.36306 2.40682 2.43305 2.45841 2.53916 2.55682 2.57576 2.59734 2.60051 2.61560 2.67940 2.70070 2.70716 2.71870 2.72567 2.73781 2.76860 2.78743 2.80800 2.83062 2.84809 2.88123 3.07100 3.07485 3.07821 3.08589 3.09658 3.09984 3.10639 3.11385 3.12299 3.13335 3.13758 3.15259 3.15574 3.16760 3.17620 3.17899 3.18774 3.19651 3.29348 3.30162 3.31465 3.31586 3.32080 3.32961 3.34266 3.35567 3.38646 3.67934 3.68368 3.70011 3.71051 3.71761 3.72730 3.74297 3.74917 3.76816 3.89851 3.90012 3.91569 3.91970 3.92798 3.93631 3.94428 3.94977 3.95861 5.00014 5.00420 5.00857 5.01822 5.02180 5.03081 5.04198 5.05269 5.07114 5.36668 5.38658 5.38992 5.41982 5.44069 5.45497 5.48232 5.48562 5.49425 5.64179 5.65180 5.66435 5.67159 5.67534 5.69211 5.70953 5.75901 5.76610 49.87060 49.88401 49.89236 49.91065 49.92375 49.93164 49.93420 49.95403 49.97329 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.787967 0.408401 0.390816 0.352176 0.346195 0.308149 -0.750996 0.323251 -0.725292 0.410685 0.416870 0.315635 -0.697144 0.363668 -0.752665 0.406283 -0.723219 0.405421 -0.775813 0.349713 0.420310 -0.761340 0.415839 0.344571 -0.795538 0.379918 0.412076 -0.00000 -1.0503 2.5308 7.4213 7.9110 -42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842 13.0784 5.7860 -18.8643 3.8126 -0.5354 2.9842 -22.9370 39.0524 35.2651 -35.8475 11.9976 49.9623 27.5433 -3.1045 26.6900 13.4553 -1296.6761 -617.4553 -643.4169 -38.0019 -107.4178 98.7385 6.2556 69.5263 5.1891 -325.4174 -320.8708 -266.7584 37.6802 -12.9639 -5.6058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF206 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274546 RMSD=9.556e-10 Dipole=-2.1671639,-2.1992225,0.3923048 Quadrupole=1.7771947,-4.8642889,3.0870943,-10.4453892,-0.7176816,-6.3401581 PG=C01 [X(H18O9)] 0 0.8935029375 1.10817308 1.6736510463 0 1.2917170248 0.2297803606 1.8527760981 0 -0.0719796679 0.9685921142 1.7511462896 0 -2.4186260483 0.7177929321 2.516316363 0 -1.7532301087 -0.6935076919 0.4856851148 0 3.3997081724 -1.169846937 -1.2373134521 0 2.03386804 -1.4161625865 2.0417012132 0 1.7145469937 -1.8280477959 2.853868077 0 -2.6988198002 2.4263026569 -0.2403825774 0 -2.1988709084 1.9604211987 -0.9472945826 0 1.5717533883 -1.8889833063 1.3148126298 0 -3.6288967261 2.298522922 -0.4645537103 0 -1.6270264187 -1.2247764729 -0.3254539387 0 -1.4976259256 -0.5481039685 -1.0213484598 0 -1.8758907688 0.6936885708 1.7188525656 0 -2.2538941837 1.3662429472 1.1046312409 0 2.5447076363 -1.0960790803 -1.6790857083 0 1.9380473011 -1.6625054445 -1.1534292077 0 -1.1452635262 0.9687041125 -1.9925627094 0 -1.1753761066 1.0441690016 -2.9539525417 0 -0.2052175713 1.1415329208 -1.7239040546 0 0.7427561534 -2.5016954361 -0.132018735 0 -0.1477375825 -2.0702048439 -0.2034243128 0 0.5976813957 -3.4491627116 -0.2434711346 0 1.3560048378 1.3536920807 -1.055391593 0 1.1999832427 1.2934547095 -0.0853040121 0 1.8221647299 0.5208777487 -1.2834395856 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF206 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 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 315 A 306 A 306 468 315 45 45 599.0411226543 27 27 27 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) -0.0247545518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980935 0.000000 0.978593 1.554297 0.000000 3.439866 3.800669 2.480954 0.000000 3.415042 3.463106 2.681524 2.560856 0.000000 4.465888 3.993900 5.055337 7.176763 5.454209 0.000000 2.794309 1.815381 3.194694 4.960215 4.157587 3.560636 0.000000 3.269315 2.327150 3.496980 4.866042 4.349822 4.473339 0.965003 0.000000 4.278525 5.013024 3.604358 3.255288 3.339840 7.149700 6.509284 6.866709 0.000000 4.142277 4.797887 3.576168 3.686329 3.048830 6.420808 6.184779 6.642001 0.983219 0.000000 3.093822 2.203857 3.325355 4.915488 3.629343 3.220547 0.982587 1.546866 6.267226 5.844027 0.000000 5.142077 5.819120 4.396556 3.584557 3.656956 7.875788 7.221295 7.522825 0.965206 1.546714 6.910001 0.000000 3.973933 3.921669 3.397250 3.532119 0.977814 5.109067 4.363737 4.651681 3.806095 3.295326 3.655658 4.054685 0.000000 3.965321 4.079967 3.466924 3.868567 1.535456 4.941365 4.754708 5.193613 3.301495 2.605749 4.083711 3.599392 0.979234 0.000000 2.800604 3.204198 1.825023 0.964931 1.860124 6.328003 4.454427 4.531960 2.741855 2.969389 4.326626 3.227350 2.814539 3.032134 0.000000 3.208815 3.797713 2.310164 1.562203 2.208242 6.624174 5.196613 5.386265 1.769392 2.136931 5.027549 2.285196 3.025143 2.959131 0.986146 0.000000 4.338899 3.975165 4.782929 6.747311 4.829137 0.965210 3.769306 4.666113 6.478551 5.690277 3.246346 7.149252 4.387738 4.131992 5.855847 6.069488 0.000000 4.093912 3.610507 4.404480 6.173610 4.153454 1.544733 3.206045 4.016938 6.249203 5.502925 2.505530 6.866962 3.686041 3.614303 5.324263 5.643096 0.982441 0.000000 4.197278 4.612105 3.894521 4.691950 3.045371 5.079426 5.663016 6.283966 2.758309 1.784986 5.146580 3.204944 2.796910 1.835245 3.792631 3.313564 4.239986 4.139350 0.000000 5.069425 5.463920 4.833337 5.619256 3.896735 5.364710 6.427211 7.094510 3.405090 2.431817 5.862803 3.713526 3.501586 2.524705 4.738002 4.211773 4.477161 4.501264 0.964817 0.000000 3.570949 3.983057 3.481901 4.801896 3.262821 4.309842 5.072977 5.784454 3.173251 2.290929 4.644938 3.827031 3.094612 2.240263 3.852828 3.499740 3.545561 3.575144 0.992841 1.569620 0.000000 4.039099 3.420779 4.031501 5.231933 3.143413 3.170945 2.751438 3.211495 6.011768 5.406323 1.776506 6.501079 2.698853 3.102699 4.526976 5.046797 2.759747 1.782201 4.366911 4.920945 4.087281 0.000000 3.835320 3.404397 3.613914 4.508531 2.224359 3.803149 3.198087 3.588005 5.169910 4.583278 2.300985 5.592177 1.708197 2.192713 3.784279 4.237461 3.221142 2.327923 3.664839 4.280277 3.553931 0.992100 0.000000 4.952997 4.290753 4.893210 5.837641 3.694873 3.746246 3.379014 3.670002 6.737063 6.130226 2.410648 7.137838 3.147053 3.662178 5.208886 5.756474 3.374745 2.411794 5.061099 5.538996 4.889869 0.964968 1.568049 0.000000 2.778824 3.118453 3.172396 5.235390 4.029055 3.252394 4.209938 5.053151 4.272743 3.607901 4.022357 5.107939 4.009961 3.429460 4.310126 4.206807 2.793454 3.073407 2.698675 3.179344 1.711530 4.011571 3.835383 4.929674 0.000000 1.795044 2.212685 2.257427 4.493790 3.604930 3.497681 3.544226 4.318250 4.063011 3.569325 3.496634 4.946926 3.793566 3.397736 3.616034 3.653835 3.171482 3.228518 3.040276 3.732776 2.163950 3.822879 3.625536 4.783326 0.984399 0.000000 3.154634 3.194051 3.605127 5.697476 4.169890 2.312860 3.854025 4.758818 5.015766 4.284158 3.552612 5.791776 3.982708 3.497488 4.766470 4.799144 1.814705 2.190318 3.083672 3.471268 2.165526 3.409815 3.429381 4.282770 0.981270 1.555479 0.000000 H18O9 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1483,1.3569,-1.7098;.999,1.581,-1.2757;-.5399,1.5997,-1.0579;-2.2359,2.7441,.3454;-.9661,.8283,1.4747;3.3662,-1.5977,-.7824;2.5822,1.8578,-.4318;2.6118,2.7548,-.0771;-3.6156,-.1284,-.3197;-2.9733,-.84,-.1012;2.4554,1.2763,.35;-4.2977,-.1881,.3607;-.5903,.0805,1.9804;-.9237,-.7064,1.5023;-1.8263,1.8817,.2056;-2.5604,1.2538,.0073;2.6136,-1.9076,-.2635;2.4898,-1.2275,.4346;-1.5912,-1.9029,.2813;-1.709,-2.8499,.4239;-.9257,-1.8068,-.4491;2.0806,.0636,1.593;1.1057,.0773,1.7767;2.5214,.0957,2.4507;.2354,-1.4198,-1.6455;.1952,-.4375,-1.6947;1.0929,-1.611,-1.2083; 0.9066642 0.5591014 0.4981724 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327454635138 -688.327454635 1 6.859635658483e+02 -2.826036909073e+03 8.527188627842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7347 160.30 0.0340 0.000 45 46 0.68889 -688.043210971 2 Singlet-A 7.8515 157.91 0.0652 0.000 44 46 0.68061 3 Singlet-A 7.9162 156.62 0.0108 0.000 43 46 0.68006 4 Singlet-A 7.9507 155.94 0.0353 0.000 42 46 0.65529 42 47 0.15611 42 48 -0.10279 5 Singlet-A 7.9756 155.46 0.0641 0.000 40 46 0.14078 41 46 0.64408 41 47 0.16536 6 Singlet-A 8.0174 154.64 0.0308 0.000 38 46 -0.10274 40 46 0.62902 40 47 -0.20128 41 46 -0.14433 7 Singlet-A 8.1496 152.13 0.0721 0.000 39 46 0.66746 8 Singlet-A 8.1578 151.98 0.0933 0.000 37 46 -0.12202 38 46 0.64930 39 47 0.11867 9 Singlet-A 8.2589 150.12 0.1953 0.000 37 46 0.65098 37 47 -0.13051 38 46 0.11886 10 Singlet-A 8.6442 143.43 0.0004 0.000 45 47 0.69739 11 Singlet-A 8.7654 141.45 0.0030 0.000 44 47 0.68545 12 Singlet-A 8.8363 140.31 0.0100 0.000 40 46 0.14815 40 47 0.11476 42 46 -0.15793 42 47 0.57207 42 50 0.13353 43 47 0.20030 13 Singlet-A 8.8454 140.17 0.0066 0.000 40 47 -0.23602 42 47 -0.12847 43 47 0.60450 14 Singlet-A 8.8577 139.97 0.0108 0.000 40 46 0.18128 40 47 0.55427 40 51 -0.10771 42 46 0.15273 42 47 -0.17408 43 47 0.22180 15 Singlet-A 8.8838 139.56 0.0234 0.000 41 46 -0.19870 41 47 0.60040 41 48 0.16155 41 50 -0.12019 16 Singlet-A 8.9457 138.60 0.0114 0.000 45 48 0.66523 17 Singlet-A 9.0259 137.36 0.0074 0.000 37 46 0.12155 37 47 0.20141 37 48 -0.10049 39 46 0.11386 39 47 0.50269 44 48 0.31674 18 Singlet-A 9.0576 136.88 0.0251 0.000 36 46 -0.13332 37 46 -0.14838 37 47 -0.30671 38 47 -0.29105 39 47 -0.10561 39 48 0.11241 43 48 0.19231 44 48 0.38886 45 48 -0.10769 19 Singlet-A 9.0818 136.52 0.0448 0.000 36 46 -0.12546 37 47 -0.30595 38 46 -0.15857 38 47 0.10256 39 47 0.32990 39 48 0.10409 42 48 0.10460 43 48 0.25120 44 48 -0.32191 20 Singlet-A 9.0943 136.33 0.0237 0.000 37 47 -0.17011 38 47 0.52821 39 46 -0.13234 44 48 0.31655 PT2914.500S Sat Oct 1 10:49:37 2022 -19.12905 -19.12875 -19.12709 -19.12482 -19.12278 -19.12266 -19.11673 -19.11031 -19.10983 -1.02800 -1.02242 -1.01654 -1.01098 -1.01066 -1.00807 -0.99719 -0.99530 -0.98725 -0.54496 -0.54133 -0.53883 -0.53212 -0.52949 -0.52808 -0.52192 -0.52082 -0.52005 -0.43992 -0.42765 -0.42371 -0.40496 -0.40196 -0.39313 -0.38791 -0.38202 -0.36767 -0.33075 -0.32885 -0.32813 -0.32231 -0.32113 -0.32015 -0.31902 -0.31553 -0.31091 0.00459 0.03292 0.04663 0.05998 0.06889 0.07477 0.09012 0.10250 0.11213 0.12089 0.12322 0.12733 0.14081 0.14375 0.14495 0.14949 0.15855 0.16280 0.17177 0.17487 0.18429 0.19490 0.20098 0.20333 0.20877 0.21612 0.21994 0.22331 0.22983 0.24060 0.24208 0.25573 0.26139 0.26688 0.26973 0.27156 0.27561 0.28527 0.28934 0.29298 0.29597 0.29874 0.30066 0.30663 0.33500 0.34509 0.37636 0.39073 0.42117 0.43787 0.45788 0.46367 0.47823 0.50100 0.51190 0.51347 0.52562 0.54359 0.55124 0.55764 0.56482 0.57103 0.58603 0.59473 0.60788 0.61641 0.62647 0.64189 0.64930 0.66047 0.67514 0.69797 0.91574 0.94418 0.95034 0.96527 0.98112 0.99519 0.99700 1.01009 1.01727 1.02579 1.04069 1.04924 1.05220 1.05889 1.06926 1.07068 1.07535 1.08701 1.09116 1.09378 1.10224 1.10628 1.11265 1.11905 1.12374 1.13346 1.14296 1.22383 1.23668 1.23775 1.26344 1.27316 1.27970 1.28728 1.30490 1.31498 1.32466 1.33237 1.34454 1.35061 1.37556 1.38066 1.38562 1.39493 1.42056 1.43225 1.44402 1.44589 1.47378 1.48083 1.51858 1.52615 1.53068 1.56450 1.58531 1.59027 1.60509 1.61529 1.63315 1.66093 1.67486 1.68926 1.69991 1.70481 1.71263 1.74794 1.77105 1.77266 1.78924 1.82287 1.84664 1.85806 2.02101 2.02876 2.03722 2.04045 2.05926 2.06492 2.20449 2.24112 2.24826 2.29427 2.31082 2.32373 2.34340 2.35358 2.36306 2.40682 2.43305 2.45841 2.53916 2.55682 2.57576 2.59734 2.60051 2.61560 2.67940 2.70070 2.70716 2.71870 2.72567 2.73781 2.76860 2.78743 2.80800 2.83062 2.84809 2.88123 3.07100 3.07485 3.07821 3.08589 3.09658 3.09984 3.10639 3.11385 3.12299 3.13335 3.13758 3.15259 3.15574 3.16760 3.17620 3.17899 3.18774 3.19651 3.29348 3.30162 3.31465 3.31586 3.32080 3.32961 3.34266 3.35567 3.38646 3.67934 3.68368 3.70011 3.71051 3.71761 3.72730 3.74297 3.74917 3.76816 3.89851 3.90012 3.91569 3.91970 3.92798 3.93631 3.94428 3.94977 3.95861 5.00014 5.00420 5.00857 5.01822 5.02180 5.03081 5.04198 5.05269 5.07114 5.36668 5.38658 5.38992 5.41982 5.44069 5.45497 5.48232 5.48562 5.49425 5.64179 5.65180 5.66435 5.67159 5.67534 5.69211 5.70953 5.75901 5.76610 49.87060 49.88401 49.89236 49.91065 49.92375 49.93164 49.93420 49.95403 49.97329 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.787967 0.408401 0.390816 0.352176 0.346195 0.308149 -0.750996 0.323251 -0.725292 0.410685 0.416870 0.315635 -0.697144 0.363668 -0.752665 0.406283 -0.723219 0.405421 -0.775813 0.349713 0.420310 -0.761340 0.415839 0.344571 -0.795538 0.379918 0.412076 -0.00000 -1.0503 2.5308 7.4213 7.9110 -42.9506 -50.2430 -74.8933 3.8126 -0.5354 2.9842 13.0784 5.7860 -18.8643 3.8126 -0.5354 2.9842 -22.9370 39.0524 35.2651 -35.8475 11.9976 49.9623 27.5433 -3.1045 26.6900 13.4553 -1296.6761 -617.4553 -643.4169 -38.0019 -107.4178 98.7385 6.2556 69.5263 5.1891 -325.4174 -320.8708 -266.7584 37.6802 -12.9639 -5.6058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF206 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274546 RMSD=9.556e-10 PG=C01 [X(H18O9)] 0 0.8935029375 1.10817308 1.6736510463 0 1.2917170248 0.2297803606 1.8527760981 0 -0.0719796679 0.9685921142 1.7511462896 0 -2.4186260483 0.7177929321 2.516316363 0 -1.7532301087 -0.6935076919 0.4856851148 0 3.3997081724 -1.169846937 -1.2373134521 0 2.03386804 -1.4161625865 2.0417012132 0 1.7145469937 -1.8280477959 2.853868077 0 -2.6988198002 2.4263026569 -0.2403825774 0 -2.1988709084 1.9604211987 -0.9472945826 0 1.5717533883 -1.8889833063 1.3148126298 0 -3.6288967261 2.298522922 -0.4645537103 0 -1.6270264187 -1.2247764729 -0.3254539387 0 -1.4976259256 -0.5481039685 -1.0213484598 0 -1.8758907688 0.6936885708 1.7188525656 0 -2.2538941837 1.3662429472 1.1046312409 0 2.5447076363 -1.0960790803 -1.6790857083 0 1.9380473011 -1.6625054445 -1.1534292077 0 -1.1452635262 0.9687041125 -1.9925627094 0 -1.1753761066 1.0441690016 -2.9539525417 0 -0.2052175713 1.1415329208 -1.7239040546 0 0.7427561534 -2.5016954361 -0.132018735 0 -0.1477375825 -2.0702048439 -0.2034243128 0 0.5976813957 -3.4491627116 -0.2434711346 0 1.3560048378 1.3536920807 -1.055391593 0 1.1999832427 1.2934547095 -0.0853040121 0 1.8221647299 0.5208777487 -1.2834395856 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8935,1.1082,1.6737;1.2917,.2298,1.8528;-.072,.9686,1.7511;-2.4186,.7178,2.5163;-1.7532,-.6935,.4857;3.3997,-1.1698,-1.2373;2.0339,-1.4162,2.0417;1.7145,-1.828,2.8539;-2.6988,2.4263,-.2404;-2.1989,1.9604,-.9473;1.5718,-1.889,1.3148;-3.6289,2.2985,-.4646;-1.627,-1.2248,-.3255;-1.4976,-.5481,-1.0213;-1.8759,.6937,1.7189;-2.2539,1.3662,1.1046;2.5447,-1.0961,-1.6791;1.938,-1.6625,-1.1534;-1.1453,.9687,-1.9926;-1.1754,1.0442,-2.954;-.2052,1.1415,-1.7239;.7428,-2.5017,-.132;-.1477,-2.0702,-.2034;.5977,-3.4492,-.2435;1.356,1.3537,-1.0554;1.2,1.2935,-.0853;1.8222,.5209,-1.2834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF206 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 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 567 A 513 A 513 720 567 45 45 599.0411226543 27 27 27 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) -0.0247545518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980935 0.000000 0.978593 1.554297 0.000000 3.439866 3.800669 2.480954 0.000000 3.415042 3.463106 2.681524 2.560856 0.000000 4.465888 3.993900 5.055337 7.176763 5.454209 0.000000 2.794309 1.815381 3.194694 4.960215 4.157587 3.560636 0.000000 3.269315 2.327150 3.496980 4.866042 4.349822 4.473339 0.965003 0.000000 4.278525 5.013024 3.604358 3.255288 3.339840 7.149700 6.509284 6.866709 0.000000 4.142277 4.797887 3.576168 3.686329 3.048830 6.420808 6.184779 6.642001 0.983219 0.000000 3.093822 2.203857 3.325355 4.915488 3.629343 3.220547 0.982587 1.546866 6.267226 5.844027 0.000000 5.142077 5.819120 4.396556 3.584557 3.656956 7.875788 7.221295 7.522825 0.965206 1.546714 6.910001 0.000000 3.973933 3.921669 3.397250 3.532119 0.977814 5.109067 4.363737 4.651681 3.806095 3.295326 3.655658 4.054685 0.000000 3.965321 4.079967 3.466924 3.868567 1.535456 4.941365 4.754708 5.193613 3.301495 2.605749 4.083711 3.599392 0.979234 0.000000 2.800604 3.204198 1.825023 0.964931 1.860124 6.328003 4.454427 4.531960 2.741855 2.969389 4.326626 3.227350 2.814539 3.032134 0.000000 3.208815 3.797713 2.310164 1.562203 2.208242 6.624174 5.196613 5.386265 1.769392 2.136931 5.027549 2.285196 3.025143 2.959131 0.986146 0.000000 4.338899 3.975165 4.782929 6.747311 4.829137 0.965210 3.769306 4.666113 6.478551 5.690277 3.246346 7.149252 4.387738 4.131992 5.855847 6.069488 0.000000 4.093912 3.610507 4.404480 6.173610 4.153454 1.544733 3.206045 4.016938 6.249203 5.502925 2.505530 6.866962 3.686041 3.614303 5.324263 5.643096 0.982441 0.000000 4.197278 4.612105 3.894521 4.691950 3.045371 5.079426 5.663016 6.283966 2.758309 1.784986 5.146580 3.204944 2.796910 1.835245 3.792631 3.313564 4.239986 4.139350 0.000000 5.069425 5.463920 4.833337 5.619256 3.896735 5.364710 6.427211 7.094510 3.405090 2.431817 5.862803 3.713526 3.501586 2.524705 4.738002 4.211773 4.477161 4.501264 0.964817 0.000000 3.570949 3.983057 3.481901 4.801896 3.262821 4.309842 5.072977 5.784454 3.173251 2.290929 4.644938 3.827031 3.094612 2.240263 3.852828 3.499740 3.545561 3.575144 0.992841 1.569620 0.000000 4.039099 3.420779 4.031501 5.231933 3.143413 3.170945 2.751438 3.211495 6.011768 5.406323 1.776506 6.501079 2.698853 3.102699 4.526976 5.046797 2.759747 1.782201 4.366911 4.920945 4.087281 0.000000 3.835320 3.404397 3.613914 4.508531 2.224359 3.803149 3.198087 3.588005 5.169910 4.583278 2.300985 5.592177 1.708197 2.192713 3.784279 4.237461 3.221142 2.327923 3.664839 4.280277 3.553931 0.992100 0.000000 4.952997 4.290753 4.893210 5.837641 3.694873 3.746246 3.379014 3.670002 6.737063 6.130226 2.410648 7.137838 3.147053 3.662178 5.208886 5.756474 3.374745 2.411794 5.061099 5.538996 4.889869 0.964968 1.568049 0.000000 2.778824 3.118453 3.172396 5.235390 4.029055 3.252394 4.209938 5.053151 4.272743 3.607901 4.022357 5.107939 4.009961 3.429460 4.310126 4.206807 2.793454 3.073407 2.698675 3.179344 1.711530 4.011571 3.835383 4.929674 0.000000 1.795044 2.212685 2.257427 4.493790 3.604930 3.497681 3.544226 4.318250 4.063011 3.569325 3.496634 4.946926 3.793566 3.397736 3.616034 3.653835 3.171482 3.228518 3.040276 3.732776 2.163950 3.822879 3.625536 4.783326 0.984399 0.000000 3.154634 3.194051 3.605127 5.697476 4.169890 2.312860 3.854025 4.758818 5.015766 4.284158 3.552612 5.791776 3.982708 3.497488 4.766470 4.799144 1.814705 2.190318 3.083672 3.471268 2.165526 3.409815 3.429381 4.282770 0.981270 1.555479 0.000000 H18O9 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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1483,1.3569,-1.7098;.999,1.581,-1.2757;-.5399,1.5997,-1.0579;-2.2359,2.7441,.3454;-.9661,.8283,1.4747;3.3662,-1.5977,-.7824;2.5822,1.8578,-.4318;2.6118,2.7548,-.0771;-3.6156,-.1284,-.3197;-2.9733,-.84,-.1012;2.4554,1.2763,.35;-4.2977,-.1881,.3607;-.5903,.0805,1.9804;-.9237,-.7064,1.5023;-1.8263,1.8817,.2056;-2.5604,1.2538,.0073;2.6136,-1.9076,-.2635;2.4898,-1.2275,.4346;-1.5912,-1.9029,.2813;-1.709,-2.8499,.4239;-.9257,-1.8068,-.4491;2.0806,.0636,1.593;1.1057,.0773,1.7767;2.5214,.0957,2.4507;.2354,-1.4198,-1.6455;.1952,-.4375,-1.6947;1.0929,-1.611,-1.2083; 0.9066642 0.5591014 0.4981724 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= 513 RedAO= T EigKep= 1.10D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334591531608 -688.351303395917 -0.016711864310 -688.351373563209 -0.000070167292 -688.351386467941 -0.000012904731 -688.351393710102 -0.000007242162 -688.351393762261 -0.000000052158 -688.351393779606 -0.000000017345 -688.351393779858 -0.000000000253 -688.351393780 8 6.859041041181e+02 -2.826196499877e+03 8.529139761731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT886.800S Sat Oct 1 10:51:29 2022 -19.12877 -19.12845 -19.12680 -19.12468 -19.12259 -19.12253 -19.11668 -19.11008 -19.10972 -1.02712 -1.02154 -1.01565 -1.00998 -1.00964 -1.00705 -0.99619 -0.99435 -0.98619 -0.54392 -0.54030 -0.53781 -0.53111 -0.52839 -0.52702 -0.52097 -0.51985 -0.51899 -0.43996 -0.42762 -0.42378 -0.40519 -0.40218 -0.39331 -0.38809 -0.38213 -0.36792 -0.33105 -0.32908 -0.32840 -0.32256 -0.32141 -0.32040 -0.31926 -0.31567 -0.31119 0.00350 0.03141 0.04484 0.05839 0.06701 0.07319 0.08873 0.10092 0.11107 0.11995 0.12219 0.12621 0.13984 0.14236 0.14289 0.14834 0.15656 0.16106 0.17023 0.17302 0.18117 0.19195 0.19856 0.20030 0.20617 0.21116 0.21721 0.21821 0.22776 0.23583 0.23925 0.25006 0.25833 0.26293 0.26641 0.26940 0.27217 0.27948 0.28598 0.28897 0.29186 0.29648 0.29684 0.30420 0.32467 0.33571 0.36418 0.37597 0.40671 0.42165 0.42324 0.44746 0.45697 0.47554 0.48368 0.49102 0.49461 0.50383 0.51141 0.52534 0.53374 0.53649 0.54396 0.54950 0.55421 0.56704 0.57188 0.58570 0.59266 0.60278 0.60942 0.61621 0.62651 0.63464 0.64828 0.65739 0.66456 0.67405 0.68200 0.70107 0.70537 0.71537 0.73153 0.73909 0.75556 0.76901 0.78007 0.79003 0.80329 0.80773 0.82404 0.83612 0.84440 0.84552 0.86011 0.86714 0.86969 0.87906 0.88240 0.89340 0.89984 0.90427 0.90991 0.91942 0.92679 0.93008 0.93879 0.95078 0.95242 0.95667 0.97135 0.97717 0.98626 0.99692 1.00132 1.00331 1.01921 1.02905 1.04089 1.04261 1.04520 1.05753 1.06665 1.07146 1.07670 1.08248 1.08904 1.09341 1.10206 1.10561 1.11605 1.12231 1.12902 1.14126 1.14726 1.15486 1.16536 1.18219 1.19774 1.19897 1.21132 1.22252 1.23771 1.24286 1.24838 1.25804 1.27993 1.29242 1.30329 1.31077 1.31576 1.32397 1.33780 1.35231 1.35838 1.36786 1.38905 1.39347 1.40972 1.43074 1.44251 1.45084 1.46294 1.48477 1.49142 1.51533 1.52365 1.53308 1.54465 1.55476 1.55982 1.57054 1.57797 1.58368 1.59369 1.60692 1.61495 1.63596 1.64339 1.66365 1.66652 1.71664 1.73091 1.74944 1.77656 1.81376 1.84926 1.85717 1.87810 1.92881 1.93457 1.94855 2.04623 2.08775 2.10416 2.12144 2.12338 2.16614 2.21471 2.21851 2.22938 2.24871 2.26410 2.27887 2.31680 2.34501 2.38312 2.69442 2.71824 2.72197 2.72624 2.74090 2.75798 2.76311 2.77305 2.78518 2.81292 2.83045 2.83770 2.86616 2.89963 2.92487 2.96389 2.98058 3.01617 3.09253 3.11131 3.13556 3.14366 3.15635 3.17854 3.18831 3.20474 3.21073 3.23083 3.25241 3.26311 3.26505 3.28701 3.30060 3.30791 3.32490 3.33751 3.35256 3.35635 3.36240 3.37331 3.38823 3.40248 3.41482 3.42909 3.43560 3.45148 3.46482 3.47675 3.47997 3.49124 3.49768 3.50537 3.50991 3.52185 3.53368 3.55019 3.55107 3.56909 3.57401 3.58533 3.61085 3.63269 3.64915 3.78229 3.80549 3.84166 3.84887 3.86562 3.89126 3.91180 3.96846 3.99117 4.01651 4.02762 4.03038 4.03427 4.03530 4.06689 4.11703 4.14669 4.15346 4.16876 4.17395 4.18459 4.19633 4.20538 4.22156 4.24415 4.27607 4.29648 4.32235 4.32728 4.34062 4.34630 4.37406 4.37844 4.38491 4.41666 4.42588 4.63523 4.63659 4.64573 4.64987 4.65517 4.65648 4.73959 4.76826 4.77572 4.82258 4.84461 4.85965 4.87212 4.87755 4.88833 4.89642 4.90606 4.91775 5.02313 5.02559 5.03235 5.04145 5.05484 5.08998 5.14195 5.14621 5.14944 5.15885 5.18216 5.20572 5.21629 5.21849 5.22983 5.25714 5.27552 5.27719 5.28537 5.29561 5.29873 5.31459 5.32068 5.33252 5.33560 5.34836 5.36075 5.36673 5.37671 5.38382 5.40170 5.40422 5.41664 5.42669 5.43704 5.44270 5.45479 5.46439 5.46978 5.47812 5.48923 5.49056 5.52561 5.55314 5.56930 5.57255 5.58109 5.58384 5.58823 5.59401 5.59789 5.60295 5.61032 5.61881 5.64364 5.65830 5.67099 5.68414 5.71389 5.72705 5.73791 5.76606 5.78321 5.78445 5.78965 5.80416 5.85596 5.87582 5.91325 5.93886 5.95948 5.98871 6.93089 6.93869 6.94350 6.96227 6.97173 6.99262 6.99600 7.00116 7.00617 7.01350 7.03477 7.04277 7.05832 7.07406 7.09886 7.11773 7.12429 7.16871 14.36534 14.36991 14.37334 14.37904 14.38347 14.38617 14.38682 14.39453 14.40153 14.40289 14.40778 14.41450 14.42029 14.42633 14.43548 14.44496 14.44866 14.45381 14.45544 14.46152 14.46940 14.47921 14.48865 14.49255 14.50169 14.50710 14.51133 14.66490 14.66843 14.67275 14.67621 14.67928 14.68559 14.68604 14.70087 14.70834 15.05229 15.05476 15.06543 15.06963 15.07160 15.07374 15.07547 15.08004 15.08816 50.00708 50.00851 50.01677 50.02595 50.04037 50.05237 50.06271 50.09104 50.10081 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 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.868831 0.455448 0.429711 0.306785 0.378125 0.287568 -0.799550 0.297529 -0.781690 0.476488 0.484445 0.290605 -0.792684 0.397911 -0.736250 0.454831 -0.767430 0.465438 -0.781232 0.308041 0.491405 -0.785110 0.491791 0.302569 -0.898786 0.431562 0.461312 -0.00000 -1.0585 2.3925 7.1326 7.5973 -42.9409 -49.8543 -73.6605 3.5548 -0.4414 2.8668 12.5444 5.6309 -18.1753 3.5548 -0.4414 2.8668 -22.8362 36.9806 34.0706 -34.6787 11.9661 47.6156 26.8569 -2.9926 25.7662 13.0309 -1294.8583 -613.3605 -632.7327 -38.7242 -104.4629 94.4246 6.7923 69.0896 4.7153 -324.5787 -318.1627 -263.9391 35.6227 -14.0852 -5.0394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF206 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3513938 RMSD=7.986e-09 Dipole=-2.0959447,-2.1002449,0.3607033 Quadrupole=1.6559186,-4.6629065,3.0069879,-10.0598969,-0.774961,-6.0517343 PG=C01 [X(H18O9)] 0 0.8935029375 1.10817308 1.6736510463 0 1.2917170248 0.2297803606 1.8527760981 0 -0.0719796679 0.9685921142 1.7511462896 0 -2.4186260483 0.7177929321 2.516316363 0 -1.7532301087 -0.6935076919 0.4856851148 0 3.3997081724 -1.169846937 -1.2373134521 0 2.03386804 -1.4161625865 2.0417012132 0 1.7145469937 -1.8280477959 2.853868077 0 -2.6988198002 2.4263026569 -0.2403825774 0 -2.1988709084 1.9604211987 -0.9472945826 0 1.5717533883 -1.8889833063 1.3148126298 0 -3.6288967261 2.298522922 -0.4645537103 0 -1.6270264187 -1.2247764729 -0.3254539387 0 -1.4976259256 -0.5481039685 -1.0213484598 0 -1.8758907688 0.6936885708 1.7188525656 0 -2.2538941837 1.3662429472 1.1046312409 0 2.5447076363 -1.0960790803 -1.6790857083 0 1.9380473011 -1.6625054445 -1.1534292077 0 -1.1452635262 0.9687041125 -1.9925627094 0 -1.1753761066 1.0441690016 -2.9539525417 0 -0.2052175713 1.1415329208 -1.7239040546 0 0.7427561534 -2.5016954361 -0.132018735 0 -0.1477375825 -2.0702048439 -0.2034243128 0 0.5976813957 -3.4491627116 -0.2434711346 0 1.3560048378 1.3536920807 -1.055391593 0 1.1999832427 1.2934547095 -0.0853040121 0 1.8221647299 0.5208777487 -1.2834395856