Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-solo CONF24 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2583,1.0031,-1.3907;1.6668,1.4876,-.6323;1.7311,1.2909,-2.1779;-1.9665,-1.5361,-1.2546;-1.8538,.5771,-1.3442;2.225,2.1405,.8463;1.9663,1.366,1.3976;-1.1844,-2.2327,.1581;-1.3519,-1.4889,.7622;1.5709,2.814,1.0576;-.2454,-2.1161,-.0812;-2.3674,-1.0301,-1.9964;-3.3153,-1.0856,-1.8416;-1.4739,1.3651,-.9031;-.5301,1.3357,-1.1488;-1.3086,.2537,1.5542;-1.9951,.6076,2.1277;-1.3918,.736,.6952;1.4643,-1.538,-.3815;2.1451,-2.0581,-.8188;1.4341,-.6802,-.8552;1.3791,-.1025,2.1417;.4195,.0603,2.0506;1.5699,-.711,1.4097; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083822/Gau-12586.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083822/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 4 5 5 6 6 7 8 8 9 11 12 14 14 16 16 16 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 22 9 11 16 19 13 15 18 17 18 23 20 21 23 24 0.9883 0.9624 1.835 1.7751 1.71 1.7586 0.9834 1.8089 0.9797 0.9852 0.9623 1.7478 0.9728 0.976 1.9146 1.8296 0.9621 0.9757 1.7196 0.962 0.9886 1.8084 0.9619 0.9804 0.9775 0.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 15 2 2 7 4 4 9 8 4 4 5 5 5 15 9 9 9 17 17 18 11 11 20 7 7 23 1 1 1 1 1 1 6 6 6 8 8 8 9 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 16 5 13 13 15 18 18 17 18 23 18 23 23 20 21 21 23 24 24 106.1447 102.2886 101.0937 122.1714 118.7954 103.2151 95.6238 103.6026 104.4133 96.8568 100.583 103.097 161.6078 93.9807 104.5104 105.8434 103.7405 98.2054 100.1924 124.4206 94.7436 92.1666 106.1705 123.8926 111.7851 124.4047 109.0823 105.9829 98.6385 98.0245 103.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 8 12 6 8 1 14 1 16 1 8 12 6 8 1 14 1 16 2 4 5 7 11 15 18 21 23 2 4 5 7 11 15 18 21 23 6 12 14 22 19 14 16 19 22 6 12 14 22 19 14 16 19 22 9 1 9 1 5 8 4 4 1 9 1 9 1 5 8 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2218 171.804 170.7802 171.8388 169.6203 172.6894 178.4229 170.7741 178.8724 185.0143 175.6097 181.1659 170.5854 176.0703 176.4103 191.8704 186.0923 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 3 3 15 15 21 21 2 2 3 3 21 21 2 2 3 3 15 15 2 2 10 10 9 9 11 11 4 4 9 9 4 4 13 13 4 11 8 8 8 5 5 5 15 15 15 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 8 8 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 6 6 6 6 6 6 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 12 12 12 12 19 19 19 19 14 14 14 14 9 9 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 11 20 11 20 11 20 23 24 23 24 5 13 5 13 20 21 20 21 15 18 15 18 16 16 17 18 23 9 17 23 9 17 23 7 24 7 24 7 24 -150.7275 103.8732 78.6838 -26.7155 -25.9385 -131.3378 -153.6237 -54.4439 86.279 -174.5412 -50.0254 49.1544 113.2856 -107.0048 -131.5272 8.1824 8.985 148.6946 -70.1545 33.8394 33.8733 137.8672 31.1454 -75.0732 -72.9946 -179.2132 -94.3729 32.6969 167.7176 -65.2126 76.9 -24.2241 -177.5594 81.3165 -65.1724 37.4132 156.1331 42.8277 -69.2465 21.3139 -105.6703 113.5599 -83.65 149.3658 8.596 127.015 28.0408 -97.8058 163.22 32.1395 -66.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 272 A 416 280 497.9958748808 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00137 0.00214 0.00303 0.00506 0.00557 0.00588 0.00729 0.00876 0.01022 0.01223 0.01334 0.01597 0.01791 0.02136 0.02221 0.03164 0.03568 0.03633 0.04003 0.04073 0.04254 0.04527 0.04666 0.05008 0.05094 0.05169 0.05520 0.05638 0.05702 0.06020 0.06075 0.06171 0.06402 0.06541 0.07003 0.07057 0.07176 0.07347 0.07690 0.08040 0.08514 0.08655 0.09602 0.09739 0.11161 0.11431 0.11863 0.12454 0.14727 0.45284 0.47228 0.47773 0.48710 0.49137 0.49637 0.50503 0.50773 0.50891 0.51777 0.53308 0.55000 0.55050 0.55072 0.55540 0.64291 -8.60799080e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 1.86502 1.82395 3.45190 3.39570 3.33136 3.37573 1.86216 3.47821 1.85259 1.86478 1.82405 3.35578 1.84639 1.84877 3.54465 3.46877 1.82353 1.85074 3.33136 1.82298 1.86741 3.44806 1.82322 1.85711 1.85004 1.84671 1.85771 1.82763 1.77728 2.10176 2.11695 1.74020 1.66036 1.92370 1.83569 1.70070 1.77305 1.80712 2.85704 1.62777 1.83606 1.93961 1.82494 1.72021 1.80057 2.22238 1.66205 1.49811 1.86071 2.22866 1.90358 2.22539 1.97185 1.85811 1.76320 1.71470 1.80611 2.92796 2.99106 2.96860 2.98424 3.01843 3.04690 2.98659 3.06807 2.97290 3.08529 3.20962 3.10367 3.09678 3.00337 3.07210 3.02893 3.40689 3.25075 -2.77690 1.64630 1.21709 -0.64289 -0.54630 -2.40628 -2.67027 -0.90230 1.51380 -3.00141 -0.84987 0.91810 1.93010 -1.74041 -2.29619 0.31649 0.08020 2.69288 -1.25596 0.57309 0.68441 2.51345 0.61140 -1.33333 -1.21642 3.12203 -1.78890 0.59951 2.76680 -1.12797 1.32366 -0.49490 -3.10330 1.36134 -1.04092 0.77208 2.58023 0.56403 -1.33487 0.46569 -1.81126 1.95460 -1.38704 2.61919 0.10186 2.26709 0.52962 -1.65232 2.89339 0.63498 -1.10249 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00002 -0.00247 0.00084 -0.00125 -0.00041 0.00005 0.00358 -0.00024 0.00002 0.00000 0.00053 -0.00020 0.00036 0.00433 -0.00323 -0.00002 0.00012 -0.00036 0.00000 0.00003 -0.00044 0.00000 0.00003 0.00008 -0.00014 -0.00019 0.00583 -0.00065 0.00037 -0.00760 0.00372 -0.00220 0.00169 0.00012 -0.00051 0.00160 -0.00021 0.00052 -0.00229 0.00016 0.00157 -0.00021 0.00227 -0.00342 -0.00036 -0.00245 0.00311 -0.00002 -0.00316 0.00360 -0.01059 -0.00613 0.00075 0.00039 0.00030 0.00015 0.00123 0.00033 0.00146 -0.00043 0.00194 -0.00186 -0.00069 0.00204 0.00302 0.00007 -0.00065 -0.00217 0.00010 -0.00032 -0.00071 -0.00132 0.00109 -0.00115 0.00587 0.00627 0.00110 0.00150 -0.00366 -0.00326 -0.00044 0.00049 -0.00603 -0.00509 0.00098 0.00192 0.00772 -0.01528 0.00250 -0.02050 0.00110 -0.02190 0.00687 0.00709 0.00781 0.00802 -0.00261 -0.00368 -0.00257 -0.00364 0.02202 -0.00071 0.02205 -0.00068 0.00017 0.00303 -0.00019 0.00267 -0.02008 -0.01859 0.02167 0.02404 0.02009 -0.00442 -0.00283 -0.00214 -0.00405 -0.00246 -0.00177 -0.00291 -0.00377 -0.00251 -0.00337 -0.00091 -0.00176 -0.00013 -0.00004 0.00216 -0.00081 0.00117 0.00017 -0.00005 -0.00331 0.00022 -0.00002 -0.00002 -0.00080 0.00019 -0.00036 -0.00426 0.00296 0.00001 -0.00010 0.00029 -0.00001 -0.00003 0.00032 -0.00001 -0.00005 -0.00008 0.00011 0.00015 -0.00589 0.00067 -0.00015 0.00713 -0.00344 0.00228 -0.00210 -0.00004 0.00048 -0.00104 0.00020 -0.00074 0.00197 -0.00016 -0.00199 0.00020 -0.00231 0.00336 0.00042 0.00234 -0.00305 -0.00000 0.00311 -0.00355 0.00964 0.00550 -0.00066 -0.00046 -0.00010 -0.00013 -0.00143 -0.00017 -0.00118 0.00039 -0.00207 0.00158 0.00061 -0.00175 -0.00292 -0.00007 0.00065 0.00208 -0.00062 0.00089 0.00075 0.00138 -0.00158 0.00055 -0.00552 -0.00595 -0.00102 -0.00144 0.00346 0.00304 0.00022 -0.00083 0.00564 0.00459 -0.00110 -0.00215 -0.00764 0.01340 -0.00267 0.01837 -0.00106 0.01999 -0.00657 -0.00673 -0.00788 -0.00804 0.00273 0.00433 0.00261 0.00421 -0.02019 0.00094 -0.02031 0.00082 -0.00020 -0.00301 0.00002 -0.00279 0.01856 0.01765 -0.02025 -0.02251 -0.01862 0.00421 0.00263 0.00194 0.00389 0.00231 0.00162 0.00278 0.00339 0.00263 0.00324 0.00081 0.00142 -0.00001 -0.00002 -0.00030 0.00002 -0.00008 -0.00023 0.00001 0.00026 -0.00004 0.00001 -0.00002 -0.00027 -0.00001 -0.00001 0.00008 -0.00028 -0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00012 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00007 0.00004 0.00024 -0.00047 0.00028 0.00008 -0.00041 0.00008 -0.00002 0.00054 0.00001 -0.00019 -0.00031 -0.00000 -0.00040 -0.00002 -0.00004 -0.00006 0.00004 -0.00010 0.00008 -0.00002 -0.00005 0.00005 -0.00088 -0.00055 0.00034 -0.00007 0.00022 0.00002 -0.00021 0.00018 0.00026 -0.00002 -0.00013 -0.00026 -0.00007 0.00021 0.00011 -0.00001 -0.00001 -0.00011 -0.00051 0.00055 0.00002 0.00006 -0.00046 -0.00062 0.00036 0.00032 0.00008 0.00004 -0.00019 -0.00022 -0.00021 -0.00033 -0.00036 -0.00048 -0.00013 -0.00025 0.00007 -0.00183 -0.00019 -0.00208 0.00005 -0.00185 0.00030 0.00036 -0.00007 -0.00001 0.00015 0.00066 0.00006 0.00057 0.00194 0.00017 0.00186 0.00009 -0.00002 0.00002 -0.00016 -0.00013 -0.00150 -0.00094 0.00142 0.00152 0.00146 -0.00023 -0.00021 -0.00018 -0.00019 -0.00016 -0.00014 -0.00011 -0.00037 0.00013 -0.00012 -0.00009 -0.00034 1.86501 1.82393 3.45159 3.39571 3.33127 3.37549 1.86217 3.47847 1.85255 1.86479 1.82404 3.35551 1.84639 1.84875 3.54473 3.46849 1.82351 1.85077 3.33130 1.82297 1.86743 3.44794 1.82320 1.85708 1.85004 1.84668 1.85770 1.82756 1.77732 2.10201 2.11648 1.74048 1.66045 1.92329 1.83577 1.70067 1.77359 1.80713 2.85685 1.62746 1.83606 1.93920 1.82492 1.72017 1.80051 2.22242 1.66195 1.49820 1.86068 2.22860 1.90363 2.22450 1.97130 1.85844 1.76313 1.71492 1.80613 2.92776 2.99124 2.96886 2.98422 3.01829 3.04664 2.98652 3.06828 2.97300 3.08528 3.20960 3.10357 3.09627 3.00393 3.07211 3.02899 3.40643 3.25013 -2.77654 1.64663 1.21717 -0.64284 -0.54649 -2.40650 -2.67048 -0.90263 1.51344 -3.00189 -0.85000 0.91785 1.93016 -1.74224 -2.29638 0.31441 0.08024 2.69103 -1.25566 0.57345 0.68433 2.51344 0.61155 -1.33267 -1.21637 3.12259 -1.78696 0.59968 2.76866 -1.12788 1.32364 -0.49488 -3.10346 1.36121 -1.04242 0.77114 2.58165 0.56555 -1.33341 0.46546 -1.81147 1.95441 -1.38723 2.61903 0.10172 2.26698 0.52925 -1.65219 2.89327 0.63489 -1.10283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001658 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.113740e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 4 5 5 6 6 7 8 8 9 11 12 14 14 16 16 16 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 22 9 11 16 19 13 15 18 17 18 23 20 21 23 24 0.9869 0.9652 1.8267 1.7969 1.7629 1.7864 0.9854 1.8406 0.9803 0.9868 0.9652 1.7758 0.9771 0.9783 1.8757 1.8356 0.965 0.9794 1.7629 0.9647 0.9882 1.8246 0.9648 0.9827 0.979 0.9772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 15 2 2 7 4 4 9 8 4 4 5 5 5 15 9 9 9 17 17 18 11 11 20 7 7 23 1 1 1 1 1 1 6 6 6 8 8 8 9 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 16 5 13 13 15 18 18 17 18 23 18 23 23 20 21 21 23 24 24 106.4391 104.7157 101.8307 120.4221 121.2921 99.7058 95.1317 110.2201 105.1773 97.4427 101.5885 103.5403 163.6963 93.2643 105.1986 111.1314 104.5615 98.561 103.165 127.3329 95.2285 85.8355 106.6106 127.6925 109.0673 127.5052 112.9787 106.4619 101.0242 98.2451 103.4823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 8 12 6 8 1 14 1 16 1 8 12 6 8 1 14 1 2 4 5 7 11 15 18 21 23 2 4 5 7 11 15 18 21 6 12 14 22 19 14 16 19 22 6 12 14 22 19 14 16 19 9 1 9 1 5 8 4 4 1 9 1 9 1 5 8 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3749 170.0882 170.9845 172.9431 174.5745 171.1188 175.7872 170.3345 176.7739 183.8975 177.8274 177.4325 172.0806 176.0182 173.5448 195.2002 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 3 3 15 15 21 21 2 2 3 3 21 21 2 2 3 3 15 15 2 2 10 10 9 9 11 11 4 4 9 9 4 4 13 13 4 11 8 8 8 5 5 5 15 15 15 9 9 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 8 8 9 9 9 14 14 14 14 14 14 16 16 16 16 16 6 6 6 6 6 6 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 12 12 12 12 19 19 19 19 14 14 14 14 9 9 16 16 16 16 16 16 16 16 16 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 11 20 11 20 11 20 23 24 23 24 5 13 5 13 20 21 20 21 15 18 15 18 16 16 17 18 23 9 17 23 9 17 23 7 24 7 24 7 -159.1049 94.3261 69.7344 -36.8347 -31.3007 -137.8698 -152.9951 -51.6979 86.7345 -171.9683 -48.6941 52.6031 110.5864 -99.718 -131.5619 18.1337 4.5949 154.2904 -71.961 32.8357 39.2136 144.0103 35.0308 -76.3944 -69.696 178.8789 -102.4966 34.3495 158.5258 -64.628 75.8399 -28.3554 -177.8058 77.9989 -59.6402 44.2369 147.836 32.3164 -76.4825 26.682 -103.7775 111.9902 -79.4718 150.0686 5.8363 129.8948 30.3449 -94.6708 165.7793 36.3819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226052037 PCM SMD-Coulomb. 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1.1617019 0.7107618 0.6623504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -1.96713877e-01 1.00709658e+00 7.09655676e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002159910 -0.000956654 0.000360281 0.000896157 0.000660439 0.000269835 0.001019204 0.000583214 -0.002548702 0.000970770 -0.001711463 0.001773006 -0.000845386 -0.001327072 -0.001413064 0.002462996 0.000513505 -0.000999341 -0.000385544 -0.001622058 0.001599147 -0.001737020 -0.002448891 -0.000776177 -0.000276556 0.002677957 0.002509332 -0.001538147 0.003251615 0.000921401 0.003370137 0.000250100 -0.000522954 0.000841708 0.001604058 -0.002334634 -0.003482526 -0.000344435 -0.000381540 -0.001346218 0.002015499 0.000719833 0.003142761 -0.000133333 -0.000941671 0.001609250 -0.002434403 0.000606217 -0.001870149 0.000843733 0.001988964 -0.000603618 0.000971639 -0.000805441 -0.001664776 -0.001018180 0.003428907 0.001985756 -0.001822699 -0.001129834 0.000123474 0.002470552 -0.001419805 0.002008641 0.000453763 0.002379828 -0.003044410 0.000251864 -0.000189377 0.000523405 -0.002728750 -0.003094211 0.003482526 0.001723233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844568556812 -611.844672589002 -0.000104032190 -611.844673378443 -0.000000789441 -611.844673433286 -0.000000054843 -611.844673489024 -0.000000055737 -611.844673489281 -0.000000000257 -611.844673489421 -0.000000000140 -611.844673489 7 6.097348030674e+02 -2.437349951536e+03 7.203730174658e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10906.800S Thu May 4 16:01:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.759098 0.427402 0.343176 0.422034 0.392288 -0.725158 0.409266 -0.730765 0.353931 0.311350 0.378381 -0.753763 0.316051 -0.742305 0.365937 -0.751144 0.344352 0.393005 -0.732295 0.350646 0.381219 -0.716120 0.381688 0.339922 0.00000 -19.13124 -19.13006 -19.12742 -19.12383 -19.12122 -19.11489 -19.11489 -19.11329 -1.02928 -1.01999 -1.01569 -1.01297 -1.00939 -0.99986 -0.99558 -0.99161 -0.54860 -0.53995 -0.53618 -0.53112 -0.52806 -0.52283 -0.52101 -0.51933 -0.44400 -0.42956 -0.40948 -0.40508 -0.39377 -0.39077 -0.38758 -0.36767 -0.33282 -0.32846 -0.32634 -0.32492 -0.32262 -0.31762 -0.31542 -0.31328 0.00599 0.04139 0.05002 0.05615 0.07354 0.09324 0.09882 0.10313 0.11154 0.12851 0.13499 0.13647 0.14623 0.15456 0.15698 0.15954 0.16321 0.18139 0.18890 0.19182 0.19917 0.20896 0.21074 0.21790 0.22205 0.23335 0.23591 0.25046 0.25402 0.25911 0.26342 0.26758 0.27102 0.27344 0.27953 0.28392 0.28567 0.29219 0.30496 0.32237 0.33896 0.36963 0.38865 0.42166 0.44347 0.45723 0.48651 0.50581 0.50983 0.52326 0.53570 0.54582 0.54893 0.56393 0.57067 0.57400 0.58366 0.59240 0.61522 0.63086 0.63553 0.64501 0.66098 0.67591 0.91473 0.94592 0.95204 0.96593 0.97718 0.98931 1.00288 1.01372 1.03331 1.03819 1.04236 1.04355 1.05154 1.05742 1.06153 1.06876 1.08215 1.08588 1.09287 1.10023 1.10760 1.11741 1.12917 1.15427 1.22496 1.23946 1.25384 1.26313 1.28056 1.28421 1.29697 1.31354 1.32340 1.33845 1.34984 1.36524 1.39058 1.39912 1.41566 1.42612 1.44267 1.44711 1.46006 1.48235 1.49010 1.53145 1.53725 1.57315 1.58033 1.58830 1.60386 1.62458 1.62747 1.66701 1.68455 1.69089 1.71906 1.72864 1.75843 1.76642 1.78834 1.79649 1.83080 1.85988 2.02040 2.03080 2.03722 2.06079 2.06641 2.15633 2.24086 2.26243 2.30226 2.31273 2.33066 2.36176 2.37524 2.39097 2.43074 2.44288 2.52261 2.53491 2.56526 2.58796 2.60653 2.66671 2.69018 2.71013 2.71696 2.72681 2.74164 2.76624 2.77797 2.79776 2.85013 2.87453 3.06486 3.07493 3.08773 3.09095 3.09725 3.10557 3.11343 3.12394 3.12896 3.14351 3.15011 3.15184 3.16112 3.17675 3.19590 3.21148 3.29214 3.29630 3.31662 3.32279 3.33186 3.34715 3.35586 3.40770 3.69204 3.70168 3.71216 3.71892 3.72739 3.73012 3.74085 3.75405 3.90357 3.90697 3.91265 3.91867 3.93048 3.94465 3.94812 3.96478 4.99473 5.00593 5.02021 5.02264 5.03210 5.03343 5.04974 5.07259 5.35064 5.36443 5.41723 5.43358 5.44201 5.45436 5.48231 5.55070 5.64589 5.65285 5.65967 5.66929 5.68124 5.70093 5.73583 5.76009 49.87219 49.88049 49.90310 49.91225 49.93055 49.93651 49.95185 49.97670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.745828 0.415048 0.349090 0.408268 0.387138 -0.730288 0.405165 -0.730494 0.356033 0.316214 0.378402 -0.745377 0.318031 -0.749718 0.377719 -0.750124 0.353089 0.382813 -0.731297 0.355930 0.377129 -0.730060 0.384137 0.348979 -0.00000 -3.43409966e-01 1.08332549e+00 -1.83283953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8729 2.7535 -0.4659 2.9259 -62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880 -8.5219 -9.1763 17.6983 -8.7069 -8.3746 6.1880 59.4774 35.8314 7.2377 -20.1816 21.8011 -36.9263 -20.5561 -14.6263 13.3467 6.7788 -1268.1840 -636.8216 -280.5451 -6.2817 -56.4585 -64.1626 60.4149 -39.1426 27.3978 -358.0955 -252.9892 -161.4724 -21.1672 -29.8328 -28.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8446735 6.197E-9 1.487E-5 5.5242901,-2.4999941,-3.024296,-3.3047792,-13.6200271,3.5166684 C01 [X(H16O8)] 0.1368996 0.9636837 -0.6145646 0.000017233 -0.000001473 -0.000011502 0.000000462 -0.000004255 0.000004829 0.000003834 -0.000018489 0.000014005 -0.000013037 0.000013189 -0.000013323 0.000006033 0.000001849 -0.000006109 -0.000004821 -0.000003834 0.000017802 -0.000005211 -0.000004124 -0.000007866 -0.000005850 0.000018840 -0.000013984 0.000014564 -0.000003578 -0.000003576 0.000019383 -0.000013049 -0.000017517 -0.000014232 -0.000008748 0.000019306 -0.000001660 -0.000012934 0.000006932 0.000013497 0.000020329 -0.000005403 0.000003198 -0.000005817 0.000005518 0.000010912 0.000000204 -0.000017494 -0.000027984 0.000023893 0.000004416 0.000002228 0.000013040 -0.000013981 0.000007053 0.000008530 0.000008781 0.000032907 0.000015465 -0.000033972 -0.000025061 -0.000034768 0.000024944 -0.000025569 -0.000008190 0.000030716 -0.000002934 0.000021314 0.000026943 0.000001119 -0.000003749 -0.000011929 -0.000006064 -0.000013644 -0.000007536 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-solo CONF24 water EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; Optimization 8h2O-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF24/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 1 1 1 1 2 4 4 5 5 6 6 7 8 8 9 11 12 14 14 16 16 16 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 22 9 11 16 19 13 15 18 17 18 23 20 21 23 24 0.9869 0.9652 1.8267 1.7969 1.7629 1.7864 0.9854 1.8406 0.9803 0.9868 0.9652 1.7758 0.9771 0.9783 1.8757 1.8356 0.965 0.9794 1.7629 0.9647 0.9882 1.8246 0.9648 0.9827 0.979 0.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 15 2 2 7 4 4 9 8 4 4 5 5 5 15 9 9 9 17 17 18 11 11 20 7 7 23 1 1 1 1 1 1 6 6 6 8 8 8 9 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 16 5 13 13 15 18 18 17 18 23 18 23 23 20 21 21 23 24 24 106.4391 104.7157 101.8307 120.4221 121.2921 99.7058 95.1317 110.2201 105.1773 97.4427 101.5885 103.5403 163.6963 93.2643 105.1986 111.1314 104.5615 98.561 103.165 127.3329 95.2285 85.8355 106.6106 127.6925 109.0673 127.5052 112.9787 106.4619 101.0242 98.2451 103.4823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 8 12 6 8 1 14 1 16 1 8 12 6 8 1 14 1 16 2 4 5 7 11 15 18 21 23 2 4 5 7 11 15 18 21 23 6 12 14 22 19 14 16 19 22 6 12 14 22 19 14 16 19 22 9 1 9 1 5 8 4 4 1 9 1 9 1 5 8 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3749 170.0882 170.9845 172.9431 174.5745 171.1188 175.7872 170.3345 176.7739 183.8975 177.8274 177.4325 172.0806 176.0182 173.5448 195.2002 186.2543 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 3 3 15 15 21 21 2 2 3 3 21 21 2 2 3 3 15 15 2 2 10 10 9 9 11 11 4 4 9 9 4 4 13 13 4 11 8 8 8 5 5 5 15 15 15 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 8 8 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 6 6 6 6 6 6 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 12 12 12 12 19 19 19 19 14 14 14 14 9 9 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 11 20 11 20 11 20 23 24 23 24 5 13 5 13 20 21 20 21 15 18 15 18 16 16 17 18 23 9 17 23 9 17 23 7 24 7 24 7 24 -159.1049 94.3261 69.7344 -36.8347 -31.3007 -137.8698 -152.9951 -51.6979 86.7345 -171.9683 -48.6941 52.6031 110.5864 -99.718 -131.5619 18.1337 4.5949 154.2904 -71.961 32.8357 39.2136 144.0103 35.0308 -76.3944 -69.696 178.8789 -102.4966 34.3495 158.5258 -64.628 75.8399 -28.3554 -177.8058 77.9989 -59.6402 44.2369 147.836 32.3164 -76.4825 26.682 -103.7775 111.9902 -79.4718 150.0686 5.8363 129.8948 30.3449 -94.6708 165.7793 36.3819 -63.168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00078 0.00085 0.00099 0.00103 0.00128 0.00182 0.00258 0.00305 0.00342 0.00386 0.00445 0.00541 0.00625 0.00679 0.00742 0.00785 0.00858 0.00878 0.00928 0.00961 0.01018 0.01063 0.01099 0.01162 0.01211 0.01255 0.01292 0.01349 0.01356 0.01422 0.01511 0.01559 0.01608 0.01701 0.01805 0.01844 0.02046 0.02093 0.02499 0.03502 0.04433 0.04541 0.04910 0.05182 0.05589 0.06161 0.07185 0.07988 0.09683 0.39714 0.42269 0.43167 0.43642 0.44398 0.44651 0.44944 0.45881 0.46260 0.46907 0.47759 0.52613 0.52697 0.52712 0.52861 0.52869 Angle between quadratic step and forces= 72.78 degrees. 1 2 3 0.00097266 0.00000118 0.00000000 0.00000127 0.00000054 0.00000054 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 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 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 1.86502 1.82395 3.45190 3.39570 3.33136 3.37573 1.86216 3.47821 1.85259 1.86478 1.82405 3.35578 1.84639 1.84877 3.54465 3.46877 1.82353 1.85074 3.33136 1.82298 1.86741 3.44806 1.82322 1.85711 1.85004 1.84671 1.85771 1.82763 1.77728 2.10176 2.11695 1.74020 1.66036 1.92370 1.83569 1.70070 1.77305 1.80712 2.85704 1.62777 1.83606 1.93961 1.82494 1.72021 1.80057 2.22238 1.66205 1.49811 1.86071 2.22866 1.90358 2.22539 1.97185 1.85811 1.76320 1.71470 1.80611 2.92796 2.99106 2.96860 2.98424 3.01843 3.04690 2.98659 3.06807 2.97290 3.08529 3.20962 3.10367 3.09678 3.00337 3.07210 3.02893 3.40689 3.25075 -2.77690 1.64630 1.21709 -0.64289 -0.54630 -2.40628 -2.67027 -0.90230 1.51380 -3.00141 -0.84987 0.91810 1.93010 -1.74041 -2.29619 0.31649 0.08020 2.69288 -1.25596 0.57309 0.68441 2.51345 0.61140 -1.33333 -1.21642 3.12203 -1.78890 0.59951 2.76680 -1.12797 1.32366 -0.49490 -3.10330 1.36134 -1.04092 0.77208 2.58023 0.56403 -1.33487 0.46569 -1.81126 1.95460 -1.38704 2.61919 0.10186 2.26709 0.52962 -1.65232 2.89339 0.63498 -1.10249 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00008 -0.00001 -0.00046 -0.00022 -0.00003 -0.00023 0.00002 0.00001 -0.00004 -0.00052 -0.00008 0.00003 0.00126 -0.00082 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00008 -0.00003 -0.00004 0.00000 -0.00000 0.00003 -0.00069 0.00011 0.00049 0.00000 -0.00010 -0.00011 -0.00078 0.00015 0.00056 0.00094 -0.00001 0.00002 -0.00066 0.00000 -0.00236 -0.00006 0.00040 0.00103 0.00152 -0.00038 -0.00083 0.00003 0.00036 -0.00106 -0.00207 -0.00035 0.00043 0.00002 0.00030 0.00006 0.00001 -0.00003 0.00024 0.00040 -0.00010 -0.00029 -0.00040 0.00009 0.00046 0.00008 -0.00007 0.00042 -0.00073 0.00012 -0.00034 0.00013 -0.00012 -0.00096 -0.00029 -0.00031 -0.00036 -0.00038 -0.00019 -0.00021 -0.00051 0.00013 -0.00029 0.00035 -0.00061 0.00003 -0.00020 -0.00351 -0.00012 -0.00343 0.00050 -0.00281 -0.00009 0.00008 -0.00081 -0.00065 0.00066 0.00341 0.00043 0.00318 0.00240 -0.00043 0.00168 -0.00114 0.00031 -0.00090 -0.00022 -0.00143 0.00281 0.00394 -0.00358 -0.00399 -0.00288 0.00091 -0.00049 -0.00009 0.00073 -0.00068 -0.00028 -0.00063 -0.00105 0.00112 0.00070 -0.00018 -0.00060 0.00003 -0.00003 -0.00008 -0.00001 -0.00046 -0.00022 -0.00003 -0.00023 0.00002 0.00001 -0.00004 -0.00052 -0.00008 0.00003 0.00126 -0.00082 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00008 -0.00003 -0.00004 0.00001 -0.00000 0.00003 -0.00069 0.00011 0.00049 0.00000 -0.00010 -0.00011 -0.00078 0.00015 0.00056 0.00094 -0.00001 0.00002 -0.00066 0.00000 -0.00237 -0.00006 0.00040 0.00103 0.00152 -0.00038 -0.00083 0.00003 0.00036 -0.00106 -0.00207 -0.00035 0.00043 0.00002 0.00030 0.00006 0.00001 -0.00003 0.00024 0.00040 -0.00010 -0.00029 -0.00040 0.00009 0.00046 0.00008 -0.00007 0.00042 -0.00073 0.00012 -0.00034 0.00013 -0.00012 -0.00096 -0.00029 -0.00031 -0.00036 -0.00038 -0.00019 -0.00021 -0.00051 0.00013 -0.00029 0.00035 -0.00061 0.00003 -0.00020 -0.00351 -0.00012 -0.00343 0.00050 -0.00281 -0.00009 0.00008 -0.00081 -0.00065 0.00066 0.00341 0.00043 0.00318 0.00240 -0.00042 0.00168 -0.00114 0.00031 -0.00090 -0.00022 -0.00143 0.00281 0.00394 -0.00358 -0.00399 -0.00288 0.00091 -0.00049 -0.00009 0.00073 -0.00068 -0.00028 -0.00063 -0.00105 0.00112 0.00070 -0.00018 -0.00060 1.86505 1.82392 3.45181 3.39569 3.33089 3.37551 1.86213 3.47798 1.85260 1.86479 1.82401 3.35526 1.84631 1.84879 3.54591 3.46795 1.82350 1.85074 3.33138 1.82296 1.86738 3.44798 1.82319 1.85707 1.85005 1.84670 1.85774 1.82695 1.77739 2.10225 2.11695 1.74009 1.66025 1.92292 1.83584 1.70125 1.77399 1.80710 2.85706 1.62711 1.83606 1.93724 1.82489 1.72061 1.80160 2.22390 1.66167 1.49729 1.86074 2.22901 1.90252 2.22331 1.97150 1.85854 1.76322 1.71500 1.80616 2.92797 2.99102 2.96883 2.98464 3.01833 3.04661 2.98619 3.06816 2.97335 3.08536 3.20954 3.10410 3.09606 3.00349 3.07176 3.02906 3.40676 3.24980 -2.77719 1.64599 1.21673 -0.64327 -0.54649 -2.40649 -2.67078 -0.90217 1.51351 -3.00106 -0.85048 0.91813 1.92989 -1.74392 -2.29631 0.31306 0.08069 2.69007 -1.25604 0.57317 0.68359 2.51280 0.61206 -1.32992 -1.21599 3.12520 -1.78651 0.59909 2.76848 -1.12911 1.32397 -0.49580 -3.10351 1.35990 -1.03811 0.77602 2.57665 0.56004 -1.33775 0.46660 -1.81175 1.95450 -1.38632 2.61851 0.10159 2.26646 0.52857 -1.65120 2.89409 0.63480 -1.10309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.004534 0.000973 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.434052e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.4105286905 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0223117285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986925 0.000000 0.965195 1.563577 0.000000 4.274108 4.919759 4.917247 0.000000 3.189754 3.768519 3.768000 2.136670 0.000000 2.734448 1.762878 3.251618 6.075010 4.984117 0.000000 2.917004 2.095879 3.638157 5.591585 4.772889 0.986797 0.000000 4.417673 4.811208 5.232885 1.786357 3.247853 5.573033 4.861876 0.000000 4.289015 4.533898 5.182560 2.144275 3.008176 5.095239 4.354653 0.977069 0.000000 3.213268 2.283788 3.717213 6.339468 5.021705 0.965246 1.550553 5.945588 5.345214 0.000000 3.755505 4.151850 4.545690 2.202345 3.340869 4.974368 4.297154 0.978325 1.536030 5.472652 0.000000 4.364157 5.100332 4.874295 0.985413 1.840589 6.404940 6.050483 2.763117 3.013376 6.603702 3.083245 0.000000 5.230067 5.916529 5.755729 1.549447 2.366334 7.129909 6.744563 3.206226 3.370802 7.244952 3.743788 0.964970 0.000000 2.801681 3.184363 3.421456 2.974581 0.980346 4.250507 4.128573 3.723098 3.286908 4.171945 3.709010 2.810936 3.300252 0.000000 1.826665 2.286180 2.460456 3.249601 1.550170 3.578883 3.553075 3.807764 3.481883 3.651702 3.537379 3.174199 3.863738 0.979368 0.000000 4.145170 4.078618 5.077546 3.394810 3.004542 4.222785 3.553066 2.826866 1.875748 4.159205 3.082688 3.930364 4.202138 2.739746 3.082168 0.000000 4.973295 4.856411 5.880275 4.002669 3.534780 4.842904 4.210427 3.545412 2.577549 4.617803 3.948405 4.459274 4.547406 3.237932 3.755026 0.964680 0.000000 3.534472 3.583682 4.408546 3.066118 2.140877 4.032523 3.553643 3.003031 2.198360 3.931116 3.168350 3.392437 3.729660 1.762878 2.203031 0.988192 1.565936 0.000000 2.756242 3.060744 3.421660 3.593805 3.998932 3.932884 3.415733 2.803197 3.078654 4.668858 1.835593 4.219050 5.073955 4.085149 3.475972 3.945940 4.906559 3.881991 0.000000 3.287271 3.603377 3.756517 4.287143 4.824816 4.459123 4.017181 3.513910 3.928097 5.289135 2.541008 4.883307 5.760561 4.951591 4.279583 4.896655 5.853564 4.845319 0.964805 0.000000 1.796925 2.220392 2.441767 3.657730 3.559718 3.406076 3.101462 3.279989 3.419895 4.117178 2.396587 4.087668 4.994980 3.529604 2.769909 3.954364 4.910251 3.670281 0.982739 1.560126 0.000000 3.702031 3.252766 4.589710 4.869264 4.703822 2.754168 1.775805 3.674545 3.174642 3.198757 3.214474 5.564653 6.177395 4.325323 3.964511 2.790820 3.507148 3.209568 2.834046 3.511398 3.036168 0.000000 3.732551 3.391184 4.680698 4.301777 4.063339 3.092283 2.185592 3.215821 2.520047 3.311012 2.981020 4.974104 5.490660 3.688656 3.526825 1.824636 2.532261 2.341768 3.099685 3.934126 3.235554 0.979000 0.000000 3.264902 3.020538 4.127054 4.363441 4.420590 3.002605 2.146207 3.170927 2.911264 3.627008 2.515916 5.078834 5.778348 4.191961 3.724477 3.058790 3.919786 3.331254 1.879735 2.543088 2.218097 0.977234 1.536078 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0798,1.7368,.8614;-1.904,1.4442,.404;-1.3011,2.5523,1.3279;2.7932,-.0187,.4299;1.7115,1.468,-.6587;-3.1887,.5834,-.4423;-2.7224,-.2862,-.4495;1.8663,-1.5407,.5546;1.4548,-1.5112,-.3311;-3.2227,.8596,-1.3666;1.1388,-1.2792,1.154;3.1648,.8859,.3092;3.9364,.7688,-.2583;.8733,1.6201,-1.1439;.1999,1.7348,-.442;.4682,-.9981,-1.8417;.6792,-1.1754,-2.7661;.5921,-.0273,-1.7047;-.3729,-.6718,1.9998;-.6064,-.7735,2.9303;-.6061,.2505,1.7533;-1.7113,-1.7339,-.2614;-.9984,-1.5495,-.9065;-1.3041,-1.5098,.5983; 1.1617019 0.7107618 0.6623504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844673489406 -611.844673489 1 6.097348064735e+02 -2.437349953040e+03 7.203730155635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7307 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369279. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.40D+01 1.52D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.10D+00 1.62D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.32D-02 1.73D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.40D-05 6.32D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.77D-08 2.13D-05. 41 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 6.88D-11 6.87D-07. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.69D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.387 0.075 87.569 0.603 0.223 86.998 81.042 -0.331 80.621 -0.402 0.543 82.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3176.100S Thu May 4 16:07:47 2023 -19.13124 -19.13006 -19.12742 -19.12383 -19.12122 -19.11489 -19.11489 -19.11330 -1.02928 -1.01999 -1.01569 -1.01297 -1.00939 -0.99986 -0.99558 -0.99161 -0.54860 -0.53995 -0.53618 -0.53112 -0.52806 -0.52283 -0.52101 -0.51933 -0.44400 -0.42956 -0.40948 -0.40508 -0.39377 -0.39077 -0.38758 -0.36767 -0.33282 -0.32846 -0.32634 -0.32492 -0.32262 -0.31762 -0.31542 -0.31328 0.00599 0.04139 0.05002 0.05615 0.07354 0.09324 0.09882 0.10313 0.11154 0.12851 0.13499 0.13647 0.14623 0.15456 0.15698 0.15954 0.16321 0.18139 0.18890 0.19182 0.19917 0.20896 0.21074 0.21790 0.22205 0.23335 0.23591 0.25046 0.25402 0.25911 0.26342 0.26758 0.27102 0.27344 0.27953 0.28392 0.28567 0.29219 0.30496 0.32237 0.33896 0.36963 0.38865 0.42166 0.44347 0.45723 0.48651 0.50581 0.50983 0.52326 0.53570 0.54582 0.54893 0.56393 0.57067 0.57400 0.58366 0.59240 0.61522 0.63086 0.63553 0.64501 0.66098 0.67591 0.91473 0.94592 0.95204 0.96593 0.97718 0.98931 1.00288 1.01372 1.03331 1.03819 1.04236 1.04355 1.05154 1.05742 1.06153 1.06876 1.08215 1.08588 1.09287 1.10023 1.10760 1.11741 1.12917 1.15427 1.22496 1.23946 1.25384 1.26313 1.28056 1.28421 1.29697 1.31354 1.32340 1.33845 1.34984 1.36524 1.39058 1.39912 1.41566 1.42612 1.44267 1.44711 1.46006 1.48235 1.49010 1.53145 1.53725 1.57315 1.58033 1.58830 1.60386 1.62458 1.62747 1.66701 1.68455 1.69089 1.71906 1.72864 1.75843 1.76642 1.78834 1.79649 1.83080 1.85988 2.02040 2.03080 2.03722 2.06079 2.06641 2.15633 2.24086 2.26243 2.30226 2.31273 2.33066 2.36176 2.37524 2.39097 2.43074 2.44288 2.52261 2.53491 2.56526 2.58796 2.60653 2.66671 2.69018 2.71013 2.71696 2.72681 2.74164 2.76624 2.77797 2.79776 2.85013 2.87453 3.06486 3.07493 3.08773 3.09095 3.09725 3.10557 3.11343 3.12394 3.12896 3.14351 3.15011 3.15184 3.16112 3.17675 3.19590 3.21148 3.29214 3.29630 3.31662 3.32279 3.33186 3.34715 3.35586 3.40770 3.69204 3.70168 3.71216 3.71892 3.72739 3.73012 3.74085 3.75405 3.90357 3.90697 3.91265 3.91867 3.93048 3.94465 3.94812 3.96478 4.99473 5.00593 5.02021 5.02264 5.03210 5.03343 5.04974 5.07259 5.35064 5.36443 5.41723 5.43358 5.44201 5.45436 5.48231 5.55070 5.64589 5.65285 5.65967 5.66929 5.68124 5.70093 5.73583 5.76009 49.87219 49.88049 49.90310 49.91225 49.93055 49.93651 49.95185 49.97670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.745828 0.415048 0.349090 0.408268 0.387138 -0.730289 0.405166 -0.730494 0.356033 0.316214 0.378402 -0.745377 0.318031 -0.749718 0.377719 -0.750124 0.353089 0.382813 -0.731296 0.355930 0.377129 -0.730060 0.384137 0.348979 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O 0.018310 -0.008909 0.003941 -0.019077 0.015139 -0.014222 0.001763 0.003056 -0.00000 -3.43409279e-01 1.08332544e+00 -1.83284009e-01 8.83865054e+01 7.51977009e-02 8.75694481e+01 6.02932445e-01 2.23245336e-01 8.69976255e+01 -10.7686 -7.1559 0.0002 0.0005 0.0008 11.3702 39.4722 43.8039 53.0840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8446735 2.479E-9 1.488E-5 0.1957444 0.2159663 -611.6287072 -611.6277631 -611.6961998 5.5242855,-2.4999915,-3.0242939,-3.3047794,-13.6200286,3.516669 C01 [X(H16O8)] 0.136899 0.9636834 -0.6145648 -0.9910038 0.0854219 -0.1345817 0.0862709 -1.0237309 -0.0955788 -0.0884588 -0.0618385 -1.055527 0.4327935 0.0333511 0.2012064 0.039891 0.4713945 0.2406777 0.2262272 0.2521604 0.9333599 0.3553292 -0.0560584 0.0466835 -0.0596243 0.3636919 0.0419192 0.0009369 -0.003717 0.3800293 0.5535277 -0.1633866 0.311688 -0.1487219 0.4933756 -0.1466846 0.2908197 -0.1468673 0.774055 0.4829697 0.23992 0.124068 0.1950954 0.7706945 0.1203993 0.0945475 0.1068968 0.4530586 -0.8052208 -0.2085851 -0.1431704 -0.1970142 -1.0790266 0.0423176 -0.1602371 0.0687244 -1.0583641 0.4701067 0.2078006 -0.0378601 0.2339896 0.8979583 -0.243859 -0.0468905 -0.2285639 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AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.4105286905 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0223117285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986925 0.000000 0.965195 1.563577 0.000000 4.274108 4.919759 4.917247 0.000000 3.189754 3.768519 3.768000 2.136670 0.000000 2.734448 1.762878 3.251618 6.075010 4.984117 0.000000 2.917004 2.095879 3.638157 5.591585 4.772889 0.986797 0.000000 4.417673 4.811208 5.232885 1.786357 3.247853 5.573033 4.861876 0.000000 4.289015 4.533898 5.182560 2.144275 3.008176 5.095239 4.354653 0.977069 0.000000 3.213268 2.283788 3.717213 6.339468 5.021705 0.965246 1.550553 5.945588 5.345214 0.000000 3.755505 4.151850 4.545690 2.202345 3.340869 4.974368 4.297154 0.978325 1.536030 5.472652 0.000000 4.364157 5.100332 4.874295 0.985413 1.840589 6.404940 6.050483 2.763117 3.013376 6.603702 3.083245 0.000000 5.230067 5.916529 5.755729 1.549447 2.366334 7.129909 6.744563 3.206226 3.370802 7.244952 3.743788 0.964970 0.000000 2.801681 3.184363 3.421456 2.974581 0.980346 4.250507 4.128573 3.723098 3.286908 4.171945 3.709010 2.810936 3.300252 0.000000 1.826665 2.286180 2.460456 3.249601 1.550170 3.578883 3.553075 3.807764 3.481883 3.651702 3.537379 3.174199 3.863738 0.979368 0.000000 4.145170 4.078618 5.077546 3.394810 3.004542 4.222785 3.553066 2.826866 1.875748 4.159205 3.082688 3.930364 4.202138 2.739746 3.082168 0.000000 4.973295 4.856411 5.880275 4.002669 3.534780 4.842904 4.210427 3.545412 2.577549 4.617803 3.948405 4.459274 4.547406 3.237932 3.755026 0.964680 0.000000 3.534472 3.583682 4.408546 3.066118 2.140877 4.032523 3.553643 3.003031 2.198360 3.931116 3.168350 3.392437 3.729660 1.762878 2.203031 0.988192 1.565936 0.000000 2.756242 3.060744 3.421660 3.593805 3.998932 3.932884 3.415733 2.803197 3.078654 4.668858 1.835593 4.219050 5.073955 4.085149 3.475972 3.945940 4.906559 3.881991 0.000000 3.287271 3.603377 3.756517 4.287143 4.824816 4.459123 4.017181 3.513910 3.928097 5.289135 2.541008 4.883307 5.760561 4.951591 4.279583 4.896655 5.853564 4.845319 0.964805 0.000000 1.796925 2.220392 2.441767 3.657730 3.559718 3.406076 3.101462 3.279989 3.419895 4.117178 2.396587 4.087668 4.994980 3.529604 2.769909 3.954364 4.910251 3.670281 0.982739 1.560126 0.000000 3.702031 3.252766 4.589710 4.869264 4.703822 2.754168 1.775805 3.674545 3.174642 3.198757 3.214474 5.564653 6.177395 4.325323 3.964511 2.790820 3.507148 3.209568 2.834046 3.511398 3.036168 0.000000 3.732551 3.391184 4.680698 4.301777 4.063339 3.092283 2.185592 3.215821 2.520047 3.311012 2.981020 4.974104 5.490660 3.688656 3.526825 1.824636 2.532261 2.341768 3.099685 3.934126 3.235554 0.979000 0.000000 3.264902 3.020538 4.127054 4.363441 4.420590 3.002605 2.146207 3.170927 2.911264 3.627008 2.515916 5.078834 5.778348 4.191961 3.724477 3.058790 3.919786 3.331254 1.879735 2.543088 2.218097 0.977234 1.536078 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0798,1.7368,.8614;-1.904,1.4442,.404;-1.3011,2.5523,1.3279;2.7932,-.0187,.4299;1.7115,1.468,-.6587;-3.1887,.5834,-.4423;-2.7224,-.2862,-.4495;1.8663,-1.5407,.5546;1.4548,-1.5112,-.3311;-3.2227,.8596,-1.3666;1.1388,-1.2792,1.154;3.1648,.8859,.3092;3.9364,.7688,-.2583;.8733,1.6201,-1.1439;.1999,1.7348,-.442;.4682,-.9981,-1.8417;.6792,-1.1754,-2.7661;.5921,-.0273,-1.7047;-.3729,-.6718,1.9998;-.6064,-.7735,2.9303;-.6061,.2505,1.7533;-1.7113,-1.7339,-.2614;-.9984,-1.5495,-.9065;-1.3041,-1.5098,.5983; 1.1617019 0.7107618 0.6623504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844673489419 -611.844673489 1 6.097348014213e+02 -2.437349951438e+03 7.203730190141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66S Thu May 4 16:07:55 2023 -19.13124 -19.13006 -19.12742 -19.12383 -19.12122 -19.11489 -19.11489 -19.11329 -1.02928 -1.01999 -1.01569 -1.01297 -1.00939 -0.99986 -0.99558 -0.99161 -0.54860 -0.53995 -0.53618 -0.53112 -0.52806 -0.52283 -0.52101 -0.51933 -0.44400 -0.42956 -0.40948 -0.40508 -0.39377 -0.39077 -0.38758 -0.36767 -0.33282 -0.32846 -0.32634 -0.32492 -0.32262 -0.31762 -0.31542 -0.31328 0.00599 0.04139 0.05002 0.05615 0.07354 0.09324 0.09882 0.10313 0.11154 0.12851 0.13499 0.13647 0.14623 0.15456 0.15698 0.15954 0.16321 0.18139 0.18890 0.19182 0.19917 0.20896 0.21074 0.21790 0.22205 0.23335 0.23591 0.25046 0.25402 0.25911 0.26342 0.26758 0.27102 0.27344 0.27953 0.28392 0.28567 0.29219 0.30496 0.32237 0.33896 0.36963 0.38865 0.42166 0.44347 0.45723 0.48651 0.50581 0.50983 0.52326 0.53570 0.54582 0.54893 0.56393 0.57067 0.57400 0.58366 0.59240 0.61522 0.63086 0.63553 0.64501 0.66098 0.67591 0.91473 0.94592 0.95204 0.96593 0.97718 0.98931 1.00288 1.01372 1.03331 1.03819 1.04236 1.04355 1.05154 1.05742 1.06153 1.06876 1.08215 1.08588 1.09287 1.10023 1.10760 1.11741 1.12917 1.15427 1.22496 1.23946 1.25384 1.26313 1.28056 1.28421 1.29697 1.31354 1.32340 1.33845 1.34984 1.36524 1.39058 1.39912 1.41566 1.42612 1.44267 1.44711 1.46006 1.48235 1.49010 1.53145 1.53725 1.57315 1.58033 1.58830 1.60386 1.62458 1.62747 1.66701 1.68455 1.69089 1.71906 1.72864 1.75843 1.76642 1.78834 1.79649 1.83080 1.85988 2.02040 2.03080 2.03722 2.06079 2.06641 2.15633 2.24086 2.26243 2.30226 2.31273 2.33066 2.36176 2.37524 2.39097 2.43074 2.44288 2.52261 2.53491 2.56526 2.58796 2.60653 2.66671 2.69018 2.71013 2.71696 2.72681 2.74164 2.76624 2.77797 2.79776 2.85013 2.87453 3.06486 3.07493 3.08773 3.09095 3.09725 3.10557 3.11343 3.12394 3.12896 3.14351 3.15011 3.15184 3.16112 3.17675 3.19590 3.21148 3.29214 3.29630 3.31662 3.32279 3.33186 3.34715 3.35586 3.40770 3.69204 3.70168 3.71216 3.71892 3.72739 3.73012 3.74085 3.75405 3.90357 3.90697 3.91265 3.91867 3.93048 3.94465 3.94812 3.96478 4.99473 5.00593 5.02021 5.02264 5.03210 5.03343 5.04974 5.07259 5.35064 5.36443 5.41723 5.43358 5.44201 5.45436 5.48231 5.55070 5.64589 5.65285 5.65967 5.66929 5.68124 5.70093 5.73583 5.76009 49.87219 49.88049 49.90310 49.91225 49.93055 49.93651 49.95185 49.97670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.745828 0.415048 0.349090 0.408269 0.387138 -0.730288 0.405165 -0.730494 0.356033 0.316214 0.378402 -0.745377 0.318031 -0.749718 0.377719 -0.750124 0.353089 0.382813 -0.731297 0.355930 0.377129 -0.730060 0.384137 0.348979 -0.00000 -0.8729 2.7535 -0.4659 2.9259 -62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880 -8.5219 -9.1763 17.6983 -8.7069 -8.3746 6.1880 59.4774 35.8314 7.2377 -20.1816 21.8011 -36.9263 -20.5561 -14.6263 13.3467 6.7788 -1268.1841 -636.8216 -280.5450 -6.2817 -56.4586 -64.1626 60.4149 -39.1427 27.3978 -358.0955 -252.9892 -161.4724 -21.1672 -29.8328 -28.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8446735 RMSD=3.641e-09 Dipole=0.1368998,0.9636839,-0.6145647 Quadrupole=5.5242912,-2.499995,-3.0242962,-3.3047786,-13.6200269,3.5166686 PG=C01 [X(H16O8)] 0 1.3153567391 1.0681796096 -1.4273044436 0 1.7321505769 1.5439301136 -0.6696993513 0 1.7378525256 1.4050099051 -2.2270823184 0 -2.0304789401 -1.5814581424 -1.1975186552 0 -1.8296564322 0.5379839245 -1.3791631914 0 2.3184804246 2.1088372648 0.8938978072 0 1.9639151542 1.3417882328 1.4034940384 0 -1.1513316549 -2.2012202313 0.2286881329 0 -1.3295427885 -1.447646577 0.8245339269 0 1.801899341 2.8688839942 1.1891497422 0 -0.2204632315 -2.0655948197 -0.0400300287 0 -2.4339111207 -1.1014990317 -1.9577289949 0 -3.3870756061 -1.1849396372 -1.8325032544 0 -1.4326003775 1.3213247189 -0.9434996804 0 -0.481655722 1.275193853 -1.1731484868 0 -1.417237831 0.2650553401 1.5843981479 0 -2.1181421947 0.6221335525 2.1428198919 0 -1.4720184167 0.7436746339 0.7215849321 0 1.4800798137 -1.4972278774 -0.4331122774 0 2.2123428225 -2.0258259527 -0.7725577991 0 1.4960642008 -0.6486509291 -0.9285294467 0 1.2981782998 -0.1667971638 2.0626201033 0 0.337670643 0.0173139395 2.0182361015 0 1.4563016743 -0.7402862934 1.2873174108 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.4105286905 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0223117285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986925 0.000000 0.965195 1.563577 0.000000 4.274108 4.919759 4.917247 0.000000 3.189754 3.768519 3.768000 2.136670 0.000000 2.734448 1.762878 3.251618 6.075010 4.984117 0.000000 2.917004 2.095879 3.638157 5.591585 4.772889 0.986797 0.000000 4.417673 4.811208 5.232885 1.786357 3.247853 5.573033 4.861876 0.000000 4.289015 4.533898 5.182560 2.144275 3.008176 5.095239 4.354653 0.977069 0.000000 3.213268 2.283788 3.717213 6.339468 5.021705 0.965246 1.550553 5.945588 5.345214 0.000000 3.755505 4.151850 4.545690 2.202345 3.340869 4.974368 4.297154 0.978325 1.536030 5.472652 0.000000 4.364157 5.100332 4.874295 0.985413 1.840589 6.404940 6.050483 2.763117 3.013376 6.603702 3.083245 0.000000 5.230067 5.916529 5.755729 1.549447 2.366334 7.129909 6.744563 3.206226 3.370802 7.244952 3.743788 0.964970 0.000000 2.801681 3.184363 3.421456 2.974581 0.980346 4.250507 4.128573 3.723098 3.286908 4.171945 3.709010 2.810936 3.300252 0.000000 1.826665 2.286180 2.460456 3.249601 1.550170 3.578883 3.553075 3.807764 3.481883 3.651702 3.537379 3.174199 3.863738 0.979368 0.000000 4.145170 4.078618 5.077546 3.394810 3.004542 4.222785 3.553066 2.826866 1.875748 4.159205 3.082688 3.930364 4.202138 2.739746 3.082168 0.000000 4.973295 4.856411 5.880275 4.002669 3.534780 4.842904 4.210427 3.545412 2.577549 4.617803 3.948405 4.459274 4.547406 3.237932 3.755026 0.964680 0.000000 3.534472 3.583682 4.408546 3.066118 2.140877 4.032523 3.553643 3.003031 2.198360 3.931116 3.168350 3.392437 3.729660 1.762878 2.203031 0.988192 1.565936 0.000000 2.756242 3.060744 3.421660 3.593805 3.998932 3.932884 3.415733 2.803197 3.078654 4.668858 1.835593 4.219050 5.073955 4.085149 3.475972 3.945940 4.906559 3.881991 0.000000 3.287271 3.603377 3.756517 4.287143 4.824816 4.459123 4.017181 3.513910 3.928097 5.289135 2.541008 4.883307 5.760561 4.951591 4.279583 4.896655 5.853564 4.845319 0.964805 0.000000 1.796925 2.220392 2.441767 3.657730 3.559718 3.406076 3.101462 3.279989 3.419895 4.117178 2.396587 4.087668 4.994980 3.529604 2.769909 3.954364 4.910251 3.670281 0.982739 1.560126 0.000000 3.702031 3.252766 4.589710 4.869264 4.703822 2.754168 1.775805 3.674545 3.174642 3.198757 3.214474 5.564653 6.177395 4.325323 3.964511 2.790820 3.507148 3.209568 2.834046 3.511398 3.036168 0.000000 3.732551 3.391184 4.680698 4.301777 4.063339 3.092283 2.185592 3.215821 2.520047 3.311012 2.981020 4.974104 5.490660 3.688656 3.526825 1.824636 2.532261 2.341768 3.099685 3.934126 3.235554 0.979000 0.000000 3.264902 3.020538 4.127054 4.363441 4.420590 3.002605 2.146207 3.170927 2.911264 3.627008 2.515916 5.078834 5.778348 4.191961 3.724477 3.058790 3.919786 3.331254 1.879735 2.543088 2.218097 0.977234 1.536078 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0798,1.7368,.8614;-1.904,1.4442,.404;-1.3011,2.5523,1.3279;2.7932,-.0187,.4299;1.7115,1.468,-.6587;-3.1887,.5834,-.4423;-2.7224,-.2862,-.4495;1.8663,-1.5407,.5546;1.4548,-1.5112,-.3311;-3.2227,.8596,-1.3666;1.1388,-1.2792,1.154;3.1648,.8859,.3092;3.9364,.7688,-.2583;.8733,1.6201,-1.1439;.1999,1.7348,-.442;.4682,-.9981,-1.8417;.6792,-1.1754,-2.7661;.5921,-.0273,-1.7047;-.3729,-.6718,1.9998;-.6064,-.7735,2.9303;-.6061,.2505,1.7533;-1.7113,-1.7339,-.2614;-.9984,-1.5495,-.9065;-1.3041,-1.5098,.5983; 1.1617019 0.7107618 0.6623504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844673489419 -611.844673489 1 6.097348014213e+02 -2.437349951438e+03 7.203730190141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8093 158.76 0.0040 0.000 40 41 0.68698 -611.557687115 2 Singlet-A 7.8610 157.72 0.0236 0.000 39 41 0.68120 3 Singlet-A 7.9477 156.00 0.0983 0.000 38 41 0.68202 40 42 0.10645 4 Singlet-A 8.0598 153.83 0.0422 0.000 35 41 -0.42336 36 41 0.23874 37 41 0.46619 37 42 -0.11165 5 Singlet-A 8.0843 153.36 0.0067 0.000 36 41 0.55735 37 41 -0.35394 37 42 0.11858 6 Singlet-A 8.0935 153.19 0.1107 0.000 35 41 0.52346 36 41 0.27645 36 42 0.11545 37 41 0.30867 7 Singlet-A 8.1758 151.65 0.1016 0.000 34 41 0.67056 8 Singlet-A 8.2786 149.76 0.1851 0.000 33 41 0.66905 9 Singlet-A 8.8207 140.56 0.0156 0.000 37 41 -0.14753 37 42 -0.22871 37 45 0.10317 39 41 0.10492 39 42 0.45524 40 42 0.36185 10 Singlet-A 8.9134 139.10 0.0421 0.000 38 42 -0.16234 39 42 -0.43508 40 42 0.49238 11 Singlet-A 8.9701 138.22 0.0235 0.000 36 42 -0.10605 37 41 0.11984 37 42 0.33386 38 42 0.45986 39 42 0.16929 39 43 -0.10670 40 42 0.23929 12 Singlet-A 9.0053 137.68 0.0106 0.000 36 42 0.14215 37 42 0.37423 38 42 -0.30596 39 42 0.14502 40 43 -0.35859 13 Singlet-A 9.0572 136.89 0.0138 0.000 36 42 -0.10172 37 42 0.25493 38 42 -0.27478 39 42 0.10815 39 43 -0.10089 40 43 0.50091 14 Singlet-A 9.1397 135.65 0.0284 0.000 32 41 -0.11585 35 43 0.13550 36 41 -0.12126 36 42 0.47851 36 43 0.10989 36 45 0.13376 38 42 0.15706 38 43 -0.14050 39 43 0.14030 40 42 0.12974 40 43 0.23219 15 Singlet-A 9.1495 135.51 0.0190 0.000 34 43 0.11909 35 42 0.16396 35 43 -0.18728 36 42 -0.11257 37 43 0.12275 38 43 0.10228 39 43 0.53825 40 44 -0.11945 16 Singlet-A 9.1650 135.28 0.0124 0.000 35 42 0.33149 35 43 -0.28660 36 42 0.12871 36 43 0.19840 39 43 -0.30731 40 44 -0.22589 17 Singlet-A 9.1998 134.77 0.0085 0.000 32 41 -0.11956 34 42 0.17343 34 43 -0.12246 36 42 0.15338 38 43 0.60255 40 44 -0.11582 18 Singlet-A 9.2234 134.42 0.0164 0.000 33 41 0.10080 33 42 -0.20984 34 42 0.36911 34 44 0.12437 35 42 0.33650 35 44 0.14757 40 44 0.25244 19 Singlet-A 9.2542 133.98 0.0120 0.000 32 41 0.57769 33 42 -0.11885 34 43 -0.10217 36 42 0.13104 38 44 0.18230 39 43 0.17220 39 44 0.12301 20 Singlet-A 9.2682 133.77 0.0024 0.000 33 43 0.11420 34 42 -0.26867 34 43 0.16864 35 42 0.13541 35 44 0.10636 36 43 0.13963 38 43 0.21973 39 44 -0.10240 40 43 -0.15695 40 44 0.43976 PT2757.200S Thu May 4 16:13:41 2023 -19.13124 -19.13006 -19.12742 -19.12383 -19.12122 -19.11489 -19.11489 -19.11329 -1.02928 -1.01999 -1.01569 -1.01297 -1.00939 -0.99986 -0.99558 -0.99161 -0.54860 -0.53995 -0.53618 -0.53112 -0.52806 -0.52283 -0.52101 -0.51933 -0.44400 -0.42956 -0.40948 -0.40508 -0.39377 -0.39077 -0.38758 -0.36767 -0.33282 -0.32846 -0.32634 -0.32492 -0.32262 -0.31762 -0.31542 -0.31328 0.00599 0.04139 0.05002 0.05615 0.07354 0.09324 0.09882 0.10313 0.11154 0.12851 0.13499 0.13647 0.14623 0.15456 0.15698 0.15954 0.16321 0.18139 0.18890 0.19182 0.19917 0.20896 0.21074 0.21790 0.22205 0.23335 0.23591 0.25046 0.25402 0.25911 0.26342 0.26758 0.27102 0.27344 0.27953 0.28392 0.28567 0.29219 0.30496 0.32237 0.33896 0.36963 0.38865 0.42166 0.44347 0.45723 0.48651 0.50581 0.50983 0.52326 0.53570 0.54582 0.54893 0.56393 0.57067 0.57400 0.58366 0.59240 0.61522 0.63086 0.63553 0.64501 0.66098 0.67591 0.91473 0.94592 0.95204 0.96593 0.97718 0.98931 1.00288 1.01372 1.03331 1.03819 1.04236 1.04355 1.05154 1.05742 1.06153 1.06876 1.08215 1.08588 1.09287 1.10023 1.10760 1.11741 1.12917 1.15427 1.22496 1.23946 1.25384 1.26313 1.28056 1.28421 1.29697 1.31354 1.32340 1.33845 1.34984 1.36524 1.39058 1.39912 1.41566 1.42612 1.44267 1.44711 1.46006 1.48235 1.49010 1.53145 1.53725 1.57315 1.58033 1.58830 1.60386 1.62458 1.62747 1.66701 1.68455 1.69089 1.71906 1.72864 1.75843 1.76642 1.78834 1.79649 1.83080 1.85988 2.02040 2.03080 2.03722 2.06079 2.06641 2.15633 2.24086 2.26243 2.30226 2.31273 2.33066 2.36176 2.37524 2.39097 2.43074 2.44288 2.52261 2.53491 2.56526 2.58796 2.60653 2.66671 2.69018 2.71013 2.71696 2.72681 2.74164 2.76624 2.77797 2.79776 2.85013 2.87453 3.06486 3.07493 3.08773 3.09095 3.09725 3.10557 3.11343 3.12394 3.12896 3.14351 3.15011 3.15184 3.16112 3.17675 3.19590 3.21148 3.29214 3.29630 3.31662 3.32279 3.33186 3.34715 3.35586 3.40770 3.69204 3.70168 3.71216 3.71892 3.72739 3.73012 3.74085 3.75405 3.90357 3.90697 3.91265 3.91867 3.93048 3.94465 3.94812 3.96478 4.99473 5.00593 5.02021 5.02264 5.03210 5.03343 5.04974 5.07259 5.35064 5.36443 5.41723 5.43358 5.44201 5.45436 5.48231 5.55070 5.64589 5.65285 5.65967 5.66929 5.68124 5.70093 5.73583 5.76009 49.87219 49.88049 49.90310 49.91225 49.93055 49.93651 49.95185 49.97670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.745828 0.415048 0.349090 0.408269 0.387138 -0.730288 0.405165 -0.730494 0.356033 0.316214 0.378402 -0.745377 0.318031 -0.749718 0.377719 -0.750124 0.353089 0.382813 -0.731297 0.355930 0.377129 -0.730060 0.384137 0.348979 -0.00000 -0.8729 2.7535 -0.4659 2.9259 -62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880 -8.5219 -9.1763 17.6983 -8.7069 -8.3746 6.1880 59.4774 35.8314 7.2377 -20.1816 21.8011 -36.9263 -20.5561 -14.6263 13.3467 6.7788 -1268.1841 -636.8216 -280.5450 -6.2817 -56.4586 -64.1626 60.4149 -39.1427 27.3978 -358.0955 -252.9892 -161.4724 -21.1672 -29.8328 -28.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8446735 RMSD=3.641e-09 PG=C01 [X(H16O8)] 0 1.3153567391 1.0681796096 -1.4273044436 0 1.7321505769 1.5439301136 -0.6696993513 0 1.7378525256 1.4050099051 -2.2270823184 0 -2.0304789401 -1.5814581424 -1.1975186552 0 -1.8296564322 0.5379839245 -1.3791631914 0 2.3184804246 2.1088372648 0.8938978072 0 1.9639151542 1.3417882328 1.4034940384 0 -1.1513316549 -2.2012202313 0.2286881329 0 -1.3295427885 -1.447646577 0.8245339269 0 1.801899341 2.8688839942 1.1891497422 0 -0.2204632315 -2.0655948197 -0.0400300287 0 -2.4339111207 -1.1014990317 -1.9577289949 0 -3.3870756061 -1.1849396372 -1.8325032544 0 -1.4326003775 1.3213247189 -0.9434996804 0 -0.481655722 1.275193853 -1.1731484868 0 -1.417237831 0.2650553401 1.5843981479 0 -2.1181421947 0.6221335525 2.1428198919 0 -1.4720184167 0.7436746339 0.7215849321 0 1.4800798137 -1.4972278774 -0.4331122774 0 2.2123428225 -2.0258259527 -0.7725577991 0 1.4960642008 -0.6486509291 -0.9285294467 0 1.2981782998 -0.1667971638 2.0626201033 0 0.337670643 0.0173139395 2.0182361015 0 1.4563016743 -0.7402862934 1.2873174108 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3154,1.0682,-1.4273;1.7322,1.5439,-.6697;1.7379,1.405,-2.2271;-2.0305,-1.5815,-1.1975;-1.8297,.538,-1.3792;2.3185,2.1088,.8939;1.9639,1.3418,1.4035;-1.1513,-2.2012,.2287;-1.3295,-1.4476,.8245;1.8019,2.8689,1.1891;-.2205,-2.0656,-.04;-2.4339,-1.1015,-1.9577;-3.3871,-1.1849,-1.8325;-1.4326,1.3213,-.9435;-.4817,1.2752,-1.1731;-1.4172,.2651,1.5844;-2.1181,.6221,2.1428;-1.472,.7437,.7216;1.4801,-1.4972,-.4331;2.2123,-2.0258,-.7726;1.4961,-.6487,-.9285;1.2982,-.1668,2.0626;.3377,.0173,2.0182;1.4563,-.7403,1.2873; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 456 A 456 640 504 40 40 495.4105286905 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0223117285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986925 0.000000 0.965195 1.563577 0.000000 4.274108 4.919759 4.917247 0.000000 3.189754 3.768519 3.768000 2.136670 0.000000 2.734448 1.762878 3.251618 6.075010 4.984117 0.000000 2.917004 2.095879 3.638157 5.591585 4.772889 0.986797 0.000000 4.417673 4.811208 5.232885 1.786357 3.247853 5.573033 4.861876 0.000000 4.289015 4.533898 5.182560 2.144275 3.008176 5.095239 4.354653 0.977069 0.000000 3.213268 2.283788 3.717213 6.339468 5.021705 0.965246 1.550553 5.945588 5.345214 0.000000 3.755505 4.151850 4.545690 2.202345 3.340869 4.974368 4.297154 0.978325 1.536030 5.472652 0.000000 4.364157 5.100332 4.874295 0.985413 1.840589 6.404940 6.050483 2.763117 3.013376 6.603702 3.083245 0.000000 5.230067 5.916529 5.755729 1.549447 2.366334 7.129909 6.744563 3.206226 3.370802 7.244952 3.743788 0.964970 0.000000 2.801681 3.184363 3.421456 2.974581 0.980346 4.250507 4.128573 3.723098 3.286908 4.171945 3.709010 2.810936 3.300252 0.000000 1.826665 2.286180 2.460456 3.249601 1.550170 3.578883 3.553075 3.807764 3.481883 3.651702 3.537379 3.174199 3.863738 0.979368 0.000000 4.145170 4.078618 5.077546 3.394810 3.004542 4.222785 3.553066 2.826866 1.875748 4.159205 3.082688 3.930364 4.202138 2.739746 3.082168 0.000000 4.973295 4.856411 5.880275 4.002669 3.534780 4.842904 4.210427 3.545412 2.577549 4.617803 3.948405 4.459274 4.547406 3.237932 3.755026 0.964680 0.000000 3.534472 3.583682 4.408546 3.066118 2.140877 4.032523 3.553643 3.003031 2.198360 3.931116 3.168350 3.392437 3.729660 1.762878 2.203031 0.988192 1.565936 0.000000 2.756242 3.060744 3.421660 3.593805 3.998932 3.932884 3.415733 2.803197 3.078654 4.668858 1.835593 4.219050 5.073955 4.085149 3.475972 3.945940 4.906559 3.881991 0.000000 3.287271 3.603377 3.756517 4.287143 4.824816 4.459123 4.017181 3.513910 3.928097 5.289135 2.541008 4.883307 5.760561 4.951591 4.279583 4.896655 5.853564 4.845319 0.964805 0.000000 1.796925 2.220392 2.441767 3.657730 3.559718 3.406076 3.101462 3.279989 3.419895 4.117178 2.396587 4.087668 4.994980 3.529604 2.769909 3.954364 4.910251 3.670281 0.982739 1.560126 0.000000 3.702031 3.252766 4.589710 4.869264 4.703822 2.754168 1.775805 3.674545 3.174642 3.198757 3.214474 5.564653 6.177395 4.325323 3.964511 2.790820 3.507148 3.209568 2.834046 3.511398 3.036168 0.000000 3.732551 3.391184 4.680698 4.301777 4.063339 3.092283 2.185592 3.215821 2.520047 3.311012 2.981020 4.974104 5.490660 3.688656 3.526825 1.824636 2.532261 2.341768 3.099685 3.934126 3.235554 0.979000 0.000000 3.264902 3.020538 4.127054 4.363441 4.420590 3.002605 2.146207 3.170927 2.911264 3.627008 2.515916 5.078834 5.778348 4.191961 3.724477 3.058790 3.919786 3.331254 1.879735 2.543088 2.218097 0.977234 1.536078 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0798,1.7368,.8614;-1.904,1.4442,.404;-1.3011,2.5523,1.3279;2.7932,-.0187,.4299;1.7115,1.468,-.6587;-3.1887,.5834,-.4423;-2.7224,-.2862,-.4495;1.8663,-1.5407,.5546;1.4548,-1.5112,-.3311;-3.2227,.8596,-1.3666;1.1388,-1.2792,1.154;3.1648,.8859,.3092;3.9364,.7688,-.2583;.8733,1.6201,-1.1439;.1999,1.7348,-.442;.4682,-.9981,-1.8417;.6792,-1.1754,-2.7661;.5921,-.0273,-1.7047;-.3729,-.6718,1.9998;-.6064,-.7735,2.9303;-.6061,.2505,1.7533;-1.7113,-1.7339,-.2614;-.9984,-1.5495,-.9065;-1.3041,-1.5098,.5983; 1.1617019 0.7107618 0.6623504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 1.34D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.850999372485 -611.866192802549 -0.015193430064 -611.866260489316 -0.000067686767 -611.866272794808 -0.000012305492 -611.866279541099 -0.000006746292 -611.866279595740 -0.000000054641 -611.866279602949 -0.000000007209 -611.866279603352 -0.000000000403 -611.866279603 8 6.096804574545e+02 -2.437519993947e+03 7.205757993762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT911.300S Thu May 4 16:15:35 2023 -19.13092 -19.12986 -19.12707 -19.12356 -19.12093 -19.11485 -19.11484 -19.11312 -1.02837 -1.01900 -1.01479 -1.01189 -1.00827 -0.99879 -0.99450 -0.99051 -0.54760 -0.53886 -0.53514 -0.52988 -0.52684 -0.52182 -0.51990 -0.51828 -0.44412 -0.42958 -0.40955 -0.40524 -0.39385 -0.39106 -0.38772 -0.36793 -0.33310 -0.32867 -0.32659 -0.32513 -0.32283 -0.31791 -0.31563 -0.31353 0.00486 0.04002 0.04775 0.05448 0.07190 0.09195 0.09768 0.10169 0.11073 0.12712 0.13437 0.13568 0.14483 0.15288 0.15502 0.15742 0.16116 0.17942 0.18636 0.18933 0.19538 0.20447 0.20761 0.21481 0.21767 0.22873 0.23210 0.24553 0.25175 0.25499 0.25991 0.26302 0.26736 0.27137 0.27767 0.28054 0.28281 0.28994 0.29826 0.31490 0.32936 0.35265 0.36975 0.40319 0.42504 0.44318 0.46727 0.47179 0.48686 0.48983 0.50290 0.50731 0.52240 0.52832 0.53536 0.54527 0.54772 0.55221 0.55712 0.57051 0.57342 0.57554 0.59520 0.60633 0.61168 0.64415 0.64678 0.66447 0.67112 0.69543 0.70316 0.70823 0.72710 0.73903 0.74335 0.74944 0.76722 0.77760 0.79521 0.79793 0.82067 0.82854 0.83166 0.85033 0.85627 0.86366 0.87541 0.87803 0.88683 0.89491 0.89743 0.90507 0.91302 0.92350 0.94163 0.94709 0.96038 0.96243 0.96662 0.97952 0.98638 0.99610 1.00915 1.01464 1.01822 1.02668 1.03201 1.04748 1.05616 1.05645 1.06860 1.07739 1.07892 1.09191 1.10081 1.10754 1.11270 1.12321 1.12864 1.14299 1.15519 1.17044 1.18993 1.20108 1.21667 1.22194 1.22656 1.25546 1.26143 1.26842 1.27823 1.29049 1.30389 1.31790 1.32024 1.34456 1.34777 1.36938 1.38192 1.39093 1.40187 1.41326 1.41985 1.42602 1.46644 1.47274 1.48628 1.50802 1.52008 1.53134 1.54169 1.55590 1.56559 1.57518 1.58708 1.59887 1.61050 1.61574 1.65367 1.66977 1.68329 1.72091 1.74204 1.77996 1.78901 1.83657 1.83819 1.89766 1.90176 1.95131 2.00640 2.05213 2.06809 2.08848 2.10100 2.18129 2.18365 2.20816 2.22272 2.23661 2.27877 2.32257 2.33260 2.35128 2.66984 2.68687 2.71844 2.72903 2.75135 2.76238 2.77121 2.78356 2.79769 2.83484 2.84663 2.87970 2.88882 2.94434 2.98828 3.03853 3.09006 3.11389 3.12845 3.15873 3.18248 3.19031 3.20390 3.21189 3.24114 3.25515 3.26309 3.28243 3.29698 3.31102 3.31716 3.33110 3.34908 3.36515 3.38301 3.38401 3.40024 3.41602 3.42790 3.44615 3.45009 3.45942 3.46559 3.47635 3.48369 3.50039 3.50551 3.51529 3.52581 3.54450 3.54859 3.56532 3.57337 3.59280 3.61442 3.63239 3.79916 3.82887 3.83469 3.84184 3.85797 3.91675 3.96022 3.98677 4.01138 4.03424 4.05108 4.06587 4.06956 4.10924 4.11344 4.14369 4.14716 4.15990 4.17630 4.19683 4.21085 4.22642 4.25004 4.28394 4.31804 4.33181 4.34637 4.36661 4.37799 4.38307 4.39697 4.42828 4.64081 4.64323 4.64757 4.64901 4.66055 4.70070 4.74502 4.79073 4.83592 4.84864 4.86700 4.87314 4.88440 4.89212 4.90222 4.92241 5.01773 5.02065 5.02609 5.04175 5.04558 5.14280 5.15277 5.16947 5.17728 5.18380 5.19140 5.20489 5.22644 5.25513 5.26677 5.27231 5.28342 5.28924 5.29087 5.30992 5.32416 5.33101 5.33564 5.34331 5.34800 5.36644 5.37345 5.38742 5.39096 5.39804 5.40298 5.41754 5.42982 5.44920 5.46012 5.46897 5.48378 5.50358 5.51738 5.55341 5.57614 5.58230 5.58666 5.59620 5.59898 5.60816 5.61569 5.62694 5.63313 5.67536 5.68071 5.71241 5.71705 5.72569 5.75095 5.77488 5.78352 5.81931 5.83553 5.84151 5.88301 5.89857 5.91243 5.94741 6.93278 6.94104 6.96096 6.97603 6.98163 6.98950 7.00688 7.01897 7.02126 7.03165 7.05395 7.06682 7.09092 7.10748 7.11618 7.17798 14.35434 14.36466 14.36755 14.36821 14.37748 14.38196 14.38540 14.38896 14.39482 14.39855 14.40162 14.40868 14.41745 14.43994 14.44727 14.45414 14.45861 14.46628 14.46949 14.47865 14.48144 14.49641 14.52166 14.53471 14.66648 14.66974 14.68032 14.68318 14.68723 14.69850 14.70325 14.71211 15.05423 15.06377 15.06574 15.06637 15.07462 15.08145 15.08915 15.09446 50.00709 50.01396 50.02423 50.03877 50.04651 50.06674 50.08224 50.09074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.745036 0.468557 0.306442 0.478326 0.421345 -0.796612 0.489023 -0.792921 0.372818 0.289300 0.399299 -0.785184 0.290593 -0.835746 0.425090 -0.725793 0.314859 0.429139 -0.707856 0.311318 0.414347 -0.795779 0.402389 0.372083 -0.00000 -0.9066 2.6830 -0.3927 2.8591 -61.9549 -62.5303 -36.5085 -8.4176 -8.1706 6.0308 -8.2903 -8.8657 17.1561 -8.4176 -8.1706 6.0308 56.6107 34.7521 6.9408 -19.6030 21.4666 -35.4283 -19.7441 -14.3761 13.0370 6.5578 -1254.2846 -631.0848 -280.6698 -5.9883 -55.9537 -62.0107 59.5109 -38.7756 25.9196 -351.3648 -252.6493 -158.9086 -20.5897 -28.7257 -28.0921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8662796 RMSD=7.457e-09 Dipole=0.1653026,0.9344179,-0.6040408 Quadrupole=5.3773824,-2.4702152,-2.9071672,-3.2204395,-13.217159,3.3819135 PG=C01 [X(H16O8)] 0 1.3153567391 1.0681796096 -1.4273044436 0 1.7321505769 1.5439301136 -0.6696993513 0 1.7378525256 1.4050099051 -2.2270823184 0 -2.0304789401 -1.5814581424 -1.1975186552 0 -1.8296564322 0.5379839245 -1.3791631914 0 2.3184804246 2.1088372648 0.8938978072 0 1.9639151542 1.3417882328 1.4034940384 0 -1.1513316549 -2.2012202313 0.2286881329 0 -1.3295427885 -1.447646577 0.8245339269 0 1.801899341 2.8688839942 1.1891497422 0 -0.2204632315 -2.0655948197 -0.0400300287 0 -2.4339111207 -1.1014990317 -1.9577289949 0 -3.3870756061 -1.1849396372 -1.8325032544 0 -1.4326003775 1.3213247189 -0.9434996804 0 -0.481655722 1.275193853 -1.1731484868 0 -1.417237831 0.2650553401 1.5843981479 0 -2.1181421947 0.6221335525 2.1428198919 0 -1.4720184167 0.7436746339 0.7215849321 0 1.4800798137 -1.4972278774 -0.4331122774 0 2.2123428225 -2.0258259527 -0.7725577991 0 1.4960642008 -0.6486509291 -0.9285294467 0 1.2981782998 -0.1667971638 2.0626201033 0 0.337670643 0.0173139395 2.0182361015 0 1.4563016743 -0.7402862934 1.2873174108