Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-solo CONF18 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0057,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4256,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212907/Gau-19056.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212907/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF18 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9884 0.9619 1.7645 1.7059 0.9623 0.973 0.9799 0.9624 0.9855 0.9829 0.962 1.7963 1.7571 1.738 0.9803 1.7336 0.9864 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.2553 114.2396 120.9851 105.3177 98.6529 104.5339 104.3706 95.9087 102.701 103.1395 96.8261 105.8128 104.5751 104.3867 98.1806 100.2486 104.5861 106.6746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 2 6 10 11 14 16 2 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 16 14 4 5 6 2 16 14 4 5 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1676 174.4005 172.8813 171.0743 173.3402 179.1818 180.4752 182.8983 179.5455 178.7112 179.1581 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 -124.1692 128.9067 15.1253 -91.7989 84.8279 -24.2752 -143.9162 106.9807 -103.3912 3.2035 149.4244 -103.9809 0.8267 -98.7027 -104.6364 155.8342 111.9599 -139.8878 8.223 116.3754 94.4008 -11.8367 -160.5222 93.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 290.2265654881 18 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= 204 RedAO= T EigKep= 3.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 32 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00111 0.00253 0.00404 0.00516 0.00679 0.00802 0.01094 0.01343 0.01406 0.01564 0.01847 0.01955 0.02521 0.03044 0.03821 0.04256 0.04692 0.04935 0.05754 0.05827 0.06089 0.06214 0.06378 0.06666 0.07021 0.07412 0.07958 0.08585 0.08915 0.09703 0.10861 0.12254 0.13723 0.14913 0.22453 0.47931 0.49317 0.49617 0.50186 0.51017 0.52140 0.53337 0.55023 0.55038 0.55226 0.55408 0.58834 -2.26723821e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86506 1.82331 3.37783 3.31581 1.82372 1.84769 1.85620 1.82373 1.86164 1.86001 1.82350 3.46790 3.36801 3.36332 1.85278 3.34249 1.86529 1.82369 1.85896 2.01333 2.10017 1.93760 1.73270 1.83993 1.83576 1.63346 1.93483 1.81181 1.70425 1.86194 1.94805 1.83816 1.73113 1.81014 1.83896 1.94640 2.96485 3.01540 3.01121 2.98354 2.96939 3.00348 3.12462 3.09120 3.19767 3.16087 3.17048 3.16602 -1.91629 2.46120 0.53825 -1.36745 1.61695 -0.42025 -2.35129 1.89470 -2.05608 -0.14849 2.24293 -2.13266 0.08789 -1.66171 -1.77183 2.76175 2.03138 -2.30121 0.08635 2.03695 2.01675 0.01881 -2.41603 1.86921 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00077 -0.00029 -0.00001 -0.00015 0.00009 -0.00001 0.00019 -0.00001 0.00001 -0.00230 -0.00005 -0.00282 0.00013 -0.00003 -0.00001 -0.00002 -0.00009 -0.00756 0.00125 -0.00055 -0.00044 0.00018 0.00002 0.00011 0.00239 0.00008 -0.00050 -0.00140 0.00111 0.00024 0.00218 0.00004 0.00025 0.00123 0.00018 -0.00062 0.00058 -0.00067 0.00116 -0.00112 0.00061 -0.00052 0.00099 -0.00075 0.00081 0.00103 0.00520 0.00526 -0.00112 -0.00105 0.00557 0.00416 -0.00199 -0.00340 -0.00296 -0.00139 -0.00201 -0.00043 0.00526 0.00592 0.00472 0.00538 -0.00152 -0.00070 -0.00407 -0.00325 0.00185 -0.00029 0.00134 -0.00080 -0.00007 -0.00001 0.00076 0.00020 0.00001 0.00015 -0.00009 0.00001 -0.00018 0.00002 -0.00001 0.00227 -0.00010 0.00254 -0.00013 0.00001 0.00001 0.00002 0.00012 0.00781 -0.00135 0.00060 0.00042 -0.00018 -0.00002 -0.00018 -0.00244 -0.00008 0.00055 0.00158 -0.00115 -0.00022 -0.00216 -0.00000 -0.00026 -0.00133 -0.00030 0.00068 -0.00058 0.00077 -0.00120 0.00101 -0.00055 0.00052 -0.00100 0.00074 -0.00084 -0.00099 -0.00520 -0.00525 0.00142 0.00136 -0.00548 -0.00398 0.00237 0.00387 0.00267 0.00114 0.00165 0.00012 -0.00514 -0.00588 -0.00455 -0.00530 0.00133 0.00048 0.00396 0.00310 -0.00166 0.00052 -0.00110 0.00108 0.00001 -0.00000 -0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00015 -0.00028 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00027 -0.00008 0.00005 -0.00001 -0.00000 -0.00000 -0.00007 -0.00005 0.00001 0.00005 0.00018 -0.00005 0.00002 0.00002 0.00005 -0.00002 -0.00010 -0.00012 0.00006 0.00001 0.00010 -0.00004 -0.00010 0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00002 0.00029 0.00030 0.00009 0.00018 0.00038 0.00047 -0.00029 -0.00025 -0.00036 -0.00032 0.00013 0.00004 0.00017 0.00008 -0.00019 -0.00022 -0.00011 -0.00014 0.00019 0.00024 0.00024 0.00028 1.86507 1.82330 3.37782 3.31572 1.82372 1.84770 1.85621 1.82373 1.86165 1.86002 1.82350 3.46787 3.36785 3.36304 1.85278 3.34247 1.86529 1.82369 1.85900 2.01360 2.10010 1.93765 1.73269 1.83993 1.83576 1.63339 1.93478 1.81182 1.70430 1.86212 1.94801 1.83819 1.73115 1.81019 1.83894 1.94630 2.96473 3.01546 3.01122 2.98364 2.96935 3.00337 3.12468 3.09120 3.19765 3.16086 3.17044 3.16606 -1.91628 2.46121 0.53855 -1.36715 1.61704 -0.42007 -2.35091 1.89517 -2.05637 -0.14874 2.24258 -2.13298 0.08801 -1.66168 -1.77166 2.76183 2.03119 -2.30143 0.08624 2.03680 2.01694 0.01905 -2.41580 1.86950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001119 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.258310e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9869 0.9649 1.7875 1.7546 0.9651 0.9778 0.9823 0.9651 0.9851 0.9843 0.965 1.8351 1.7823 1.7798 0.9804 1.7688 0.9871 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.5107 115.3555 120.3311 111.0164 99.2763 105.4202 105.1813 93.5901 110.8575 103.809 97.6465 106.6812 111.6152 105.3191 99.1862 103.7135 105.3644 111.5206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 9 7 9 13 1 1 9 7 9 2 6 10 11 14 16 2 6 10 11 14 7 17 17 15 13 15 7 17 17 15 13 16 14 4 5 6 2 16 14 4 5 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7696 172.5295 170.9443 170.1334 172.0865 179.0274 177.1125 183.2127 181.1048 181.6549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 -109.7953 141.0161 30.8395 -78.349 92.6441 -24.0786 -134.7187 108.5586 -117.8046 -8.508 128.5107 -122.1927 5.0355 -95.2092 -101.5187 158.2367 116.3894 -131.8496 4.9475 116.7084 115.5515 1.078 -138.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139692612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0056,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4257,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; 0.000000 0.988357 0.000000 0.961889 1.560227 0.000000 4.297226 3.750144 4.842333 0.000000 1.902840 2.255562 2.554627 3.343564 0.000000 1.764539 2.349990 2.405495 5.386495 2.660595 0.000000 2.688506 1.705893 3.147702 3.113874 3.364492 3.765798 0.000000 3.092697 2.168780 3.654729 3.695512 3.857241 3.742721 0.962369 0.000000 3.970351 4.317612 4.823654 5.200604 3.049481 3.032297 5.173003 5.101465 0.000000 3.385256 3.806765 4.208915 5.422256 2.939855 2.158748 4.829252 4.711902 0.982862 0.000000 2.955930 2.094578 3.549248 2.188251 3.020474 3.991610 0.985549 1.540616 4.797852 4.638284 0.000000 4.478137 4.972969 5.236754 5.853751 3.458361 3.502792 5.981843 5.976605 0.961991 1.536483 5.608613 0.000000 2.845766 3.078955 3.526617 3.106769 0.973002 3.346042 3.888431 4.332680 2.768715 2.981981 3.323575 3.132930 0.000000 3.100095 3.389545 3.899106 3.727770 1.530131 3.052032 4.231399 4.475879 1.796288 2.134518 3.708752 2.216288 0.980269 0.000000 3.865930 3.311355 4.556720 0.962302 2.954086 4.715793 2.718683 3.120706 4.425127 4.629423 1.738005 5.157519 2.715647 3.135758 0.000000 3.344079 3.024830 4.070154 1.539677 2.086399 4.114942 2.981213 3.424157 3.677840 3.910647 2.116940 4.327999 1.733597 2.211886 0.986360 0.000000 2.738561 3.269126 3.363142 6.052215 3.340143 0.979927 4.537971 4.368291 2.736163 1.757059 4.713330 3.133415 3.849298 3.322456 5.302485 4.686195 0.000000 3.149032 3.435947 3.801059 6.243511 3.932850 1.536496 4.431223 4.065774 3.163126 2.232284 4.690659 3.713085 4.424856 3.880065 5.430134 4.960409 0.962130 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0384,-1.4376,.9901;-.8353,-1.4851,.4074;-.194,-2.0563,1.71;-2.9701,1.5863,.1374;-.0252,.4488,1.2388;1.4961,-1.4248,.1191;-2.1977,-1.3366,-.6085;-1.8797,-1.5462,-1.4923;2.1707,1.434,-.6338;2.2851,.4593,-.5792;-2.2811,-.3546,-.602;2.876,1.7883,-.0838;-.0119,1.4069,1.0695;.7435,1.5139,.454;-2.2509,1.3779,-.467;-1.4365,1.4616,.0831;2.3337,-1.2845,-.3698;2.176,-1.6712,-1.2366; 1.8798074 1.1922512 0.8866899 -19.12649 -19.12390 -19.12387 -19.12187 -19.12130 -19.11371 -1.02860 -1.01972 -1.01467 -1.00634 -1.00456 -0.99285 -0.54039 -0.53498 -0.53077 -0.52880 -0.52824 -0.52051 -0.43764 -0.41915 -0.40695 -0.40101 -0.39166 -0.37459 -0.32797 -0.32504 -0.32311 -0.32257 -0.32096 -0.31526 0.01001 0.04631 0.05567 0.07127 0.08385 0.10525 0.11127 0.12022 0.12337 0.14228 0.15220 0.15797 0.16533 0.16916 0.17530 0.18211 0.19274 0.19560 0.20908 0.22835 0.23053 0.24258 0.24441 0.25412 0.26346 0.27490 0.27684 0.28668 0.29207 0.30157 0.33041 0.37115 0.39101 0.42110 0.44146 0.45546 0.48819 0.51075 0.51639 0.53350 0.53673 0.55878 0.58415 0.59684 0.62092 0.62429 0.64512 0.67198 0.91611 0.93714 0.94714 0.95605 0.97790 0.99146 0.99293 0.99896 1.00370 1.03471 1.05189 1.06280 1.07718 1.09169 1.10355 1.10800 1.11321 1.12828 1.18036 1.22060 1.24369 1.26982 1.28267 1.28700 1.29458 1.31695 1.33004 1.35862 1.38036 1.39413 1.40793 1.44007 1.44410 1.46891 1.49164 1.54455 1.56367 1.57031 1.59928 1.62073 1.64343 1.67488 1.71026 1.73638 1.76256 1.77294 1.80897 1.81837 2.01128 2.02346 2.03026 2.04402 2.06285 2.23137 2.28814 2.30926 2.31728 2.36356 2.37859 2.43986 2.53955 2.61173 2.62968 2.64034 2.64352 2.70497 2.72128 2.75333 2.75874 2.77844 2.79427 2.82575 3.07750 3.07787 3.08477 3.09025 3.10051 3.11507 3.12626 3.14111 3.14495 3.15547 3.18575 3.21115 3.28718 3.30053 3.31534 3.33314 3.34793 3.38405 3.65898 3.68117 3.70055 3.73283 3.74752 3.75554 3.89065 3.89767 3.91086 3.92823 3.94269 3.94972 4.99171 5.00126 5.01228 5.01879 5.02873 5.04212 5.37361 5.38728 5.41638 5.42121 5.42508 5.49201 5.65556 5.66117 5.66928 5.67207 5.68569 5.73795 49.87445 49.88637 49.89602 49.91568 49.92351 49.96497 1-A. -0.1789 -3.8585 0.4271 3.8862 -42.1867 -41.7867 -38.1143 0.4277 -2.4522 3.9675 -1.4908 -1.0908 2.5816 0.4277 -2.4522 3.9675 -2.0550 -20.6963 -3.8131 6.1161 34.6222 13.0160 -2.7972 -31.3905 5.1387 4.0513 -839.9189 -501.5124 -161.1239 -0.5451 -25.2614 8.2426 0.3738 1.2484 -2.5321 -230.7156 -169.7873 -100.3094 49.6122 -10.3066 -2.4591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5793; 0.000000 0.986949 0.000000 0.964852 1.564052 0.000000 4.504068 3.972754 5.178356 0.000000 1.860895 2.244004 2.533932 3.523143 0.000000 1.787469 2.383284 2.422367 5.365171 2.559527 0.000000 2.731654 1.754649 3.215972 3.250101 3.385835 3.826205 0.000000 3.222501 2.285775 3.750700 3.804790 4.022225 3.948346 0.965076 0.000000 4.113815 4.560886 4.912478 5.176233 3.090725 3.099014 5.509010 5.701364 0.000000 3.518254 4.023464 4.290515 5.387742 2.939343 2.229659 5.119760 5.247268 0.984272 0.000000 2.993230 2.146289 3.643506 2.316135 3.068603 3.953697 0.985136 1.551597 5.045385 4.818756 0.000000 4.663689 5.242383 5.356391 5.938905 3.605694 3.615398 6.335925 6.575944 0.964956 1.548347 5.899371 0.000000 2.821391 3.091010 3.507679 3.191030 0.977754 3.266100 3.926244 4.548420 2.805857 2.976527 3.382706 3.298616 0.000000 3.149458 3.515052 3.919493 3.763806 1.541075 3.025246 4.418007 4.881848 1.835132 2.136050 3.875614 2.357930 0.980449 0.000000 3.878297 3.358910 4.656527 0.965072 2.995105 4.540261 2.756904 3.204437 4.432553 4.565235 1.779794 5.260689 2.749619 3.175660 0.000000 3.358122 3.072909 4.146341 1.552097 2.131850 3.981394 3.023130 3.581338 3.706758 3.877363 2.168614 4.463574 1.768770 2.255086 0.987068 0.000000 2.763902 3.325085 3.368287 5.964463 3.235105 0.982260 4.635103 4.640419 2.760220 1.782273 4.688015 3.192008 3.761720 3.272876 5.091899 4.528023 0.000000 3.214011 3.544034 3.851428 6.145774 3.862182 1.548705 4.587725 4.392429 3.252702 2.317268 4.692523 3.802846 4.372917 3.886861 5.220157 4.817795 0.965054 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2452,-1.4931,.9474;-1.095,-1.4373,.4486;-.3844,-2.1339,1.6553;-2.594,2.1962,-.1291;.0666,.3212,1.2192;1.23,-1.5665,-.0593;-2.5373,-1.0359,-.4665;-2.4952,-1.4034,-1.3578;2.4806,1.2377,-.4794;2.4156,.2578,-.5465;-2.392,-.0676,-.5752;3.2899,1.4036,.0193;.1895,1.2879,1.1396;1.0057,1.3767,.6037;-1.9316,1.6516,-.5718;-1.1688,1.6092,.0532;2.0745,-1.4915,-.5553;1.8776,-1.8093,-1.4449; 1.8654280 1.1544107 0.8639983 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -7.03672698e-02 -1.51804955e+00 1.68023179e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002341951 -0.000892061 0.001384574 -0.000699876 0.000365013 0.000012382 -0.002263133 -0.001950525 -0.000331854 -0.001882184 0.001480558 0.002717018 -0.002279003 -0.001436915 -0.002612956 -0.003010508 0.000533643 0.001587577 -0.002061330 -0.000276188 -0.000231903 0.000809822 0.001599393 -0.003034213 0.000425873 0.002437115 0.001029406 -0.001102741 -0.000563386 -0.002053700 0.000892842 0.000782403 0.001328224 0.002639180 -0.002138267 0.001520860 -0.000212428 0.000686277 0.002664278 0.002053612 -0.000288972 -0.000451193 0.000424692 0.001503513 -0.001071759 0.001252122 -0.001574205 0.000346414 0.001889080 -0.001831302 0.000287262 0.000782030 0.001563909 -0.003090418 0.003090418 0.001628285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877608385926 -458.877627540823 -0.000019154897 -458.877627606565 -0.000000065742 -458.877627736010 -0.000000129445 -458.877627744529 -0.000000008519 -458.877627744621 -0.000000000092 -458.877627744707 -0.000000000086 -458.877627745 7 4.572915426359e+02 -1.659932751535e+03 4.564472167092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT8144.500S Fri Sep 30 02:52:59 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.789853 0.443731 0.340715 0.317084 0.373017 0.426395 -0.732894 0.310063 -0.749841 0.427632 0.430826 0.316279 -0.769887 0.401953 -0.761194 0.432531 -0.729254 0.312697 -0.00000 -19.12948 -19.12456 -19.12436 -19.12233 -19.12174 -19.11357 -1.02650 -1.01698 -1.01294 -1.00588 -1.00346 -0.99235 -0.54307 -0.53537 -0.53195 -0.53022 -0.52656 -0.51905 -0.43638 -0.41708 -0.40444 -0.40023 -0.38819 -0.37159 -0.32948 -0.32505 -0.32334 -0.32300 -0.32117 -0.31578 0.01002 0.04500 0.05469 0.07194 0.08115 0.10530 0.10882 0.12037 0.12372 0.14267 0.15004 0.15823 0.16173 0.17009 0.17329 0.17701 0.19168 0.19662 0.21455 0.22561 0.23051 0.23848 0.24230 0.25654 0.26032 0.27200 0.27489 0.28011 0.28646 0.29329 0.31341 0.35416 0.37451 0.40245 0.42457 0.44980 0.49497 0.50194 0.51069 0.52736 0.53909 0.55837 0.57796 0.60051 0.60709 0.62745 0.63040 0.66505 0.92426 0.94032 0.94837 0.95295 0.97935 0.99101 0.99655 1.00574 1.00969 1.03904 1.04689 1.06532 1.07078 1.08568 1.09045 1.09487 1.10683 1.11716 1.19167 1.23508 1.26295 1.26699 1.27945 1.28703 1.29725 1.31413 1.33140 1.34951 1.37240 1.37680 1.39146 1.41155 1.42915 1.45577 1.46837 1.53782 1.55804 1.56848 1.59537 1.61878 1.64461 1.65744 1.69979 1.74485 1.76256 1.77460 1.78860 1.81902 2.01320 2.02324 2.03097 2.03895 2.05477 2.21262 2.27731 2.29410 2.30376 2.33458 2.35573 2.41591 2.53605 2.57924 2.58197 2.59181 2.59322 2.68752 2.70505 2.72170 2.73643 2.74369 2.78133 2.80140 3.07298 3.07495 3.08382 3.08715 3.09806 3.11472 3.11834 3.13981 3.15255 3.15422 3.17939 3.20850 3.29181 3.29965 3.30929 3.32139 3.33637 3.37157 3.66721 3.67882 3.69906 3.72665 3.73161 3.74488 3.88751 3.89620 3.90518 3.91444 3.92471 3.93686 4.98577 4.99339 5.00280 5.00672 5.02201 5.03112 5.34735 5.37008 5.40246 5.41206 5.42457 5.48063 5.64246 5.64728 5.66035 5.66063 5.67670 5.73403 49.86581 49.87791 49.88745 49.90401 49.91169 49.95042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.782910 0.438006 0.344171 0.320658 0.383788 0.421288 -0.732228 0.317708 -0.750934 0.424260 0.417011 0.320492 -0.772757 0.399549 -0.744204 0.410350 -0.731219 0.316971 -0.00000 -3.11447913e-01 -1.52157470e+00 -1.14720667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7916 -3.8675 -0.2916 3.9584 -39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650 -0.4996 0.2143 0.2853 -0.3785 1.5935 3.7650 19.2128 -16.5517 -7.2286 -17.2211 32.2920 4.1919 -4.6183 -32.4539 4.9095 1.4635 -839.5773 -479.2793 -166.3495 0.3302 38.5911 -8.9221 2.2990 -2.1011 -1.6475 -210.5926 -165.1055 -97.8158 49.2023 -5.3537 2.8324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776277 3.45E-9 7.196E-6 -2.2880677,-0.2862203,2.5742879,-1.3985728,0.2541183,-1.1957898 C01 [X(H12O6)] -0.8985256 -0.2792755 -1.2409702 -0.000010013 0.000004320 0.000010828 -0.000000762 0.000000244 0.000006584 -0.000005058 0.000002164 0.000012668 0.000013346 0.000013884 -0.000008504 0.000001810 0.000002089 0.000004916 -0.000004423 -0.000007477 0.000002828 -0.000003557 0.000004768 -0.000003992 0.000001476 0.000001405 -0.000001832 0.000001521 -0.000004855 -0.000002886 -0.000010155 -0.000009343 -0.000012000 0.000015590 0.000004721 0.000007206 -0.000001983 -0.000007372 -0.000002460 0.000004151 0.000008660 -0.000003176 0.000001826 -0.000000201 0.000000329 0.000005570 0.000001362 -0.000011414 0.000007457 0.000010567 -0.000004900 -0.000008322 -0.000012842 0.000006655 -0.000008475 -0.000012093 -0.000000852 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5792; Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-solo CONF18 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5793; Optimization 6Agua-solo CONF18 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9869 0.9649 1.7875 1.7546 0.9651 0.9778 0.9823 0.9651 0.9851 0.9843 0.965 1.8351 1.7823 1.7798 0.9804 1.7688 0.9871 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.5107 115.3555 120.3311 111.0164 99.2763 105.4202 105.1813 93.5901 110.8575 103.809 97.6465 106.6812 111.6152 105.3191 99.1862 103.7135 105.3644 111.5206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 2 6 10 11 14 16 2 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 16 14 4 5 6 2 16 14 4 5 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7696 172.5295 170.9443 170.1334 172.0865 179.0274 177.1125 183.2127 181.1048 181.6549 181.3995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 -109.7953 141.0161 30.8395 -78.349 92.6441 -24.0786 -134.7187 108.5586 -117.8046 -8.508 128.5107 -122.1927 5.0355 -95.2092 -101.5187 158.2367 116.3894 -131.8496 4.9475 116.7084 115.5515 1.078 -138.4284 107.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00072 0.00122 0.00211 0.00244 0.00295 0.00344 0.00571 0.00648 0.00715 0.00824 0.00971 0.01076 0.01106 0.01194 0.01271 0.01337 0.01435 0.01590 0.01638 0.01738 0.01809 0.01932 0.02005 0.02095 0.02139 0.02278 0.03168 0.04671 0.06097 0.06341 0.06450 0.07171 0.08070 0.08561 0.17000 0.42788 0.44594 0.44907 0.45405 0.45708 0.46853 0.47710 0.52665 0.52676 0.52693 0.52703 0.52842 Angle between quadratic step and forces= 64.31 degrees. 1 2 0.00054593 0.00000014 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86506 1.82331 3.37783 3.31581 1.82372 1.84769 1.85620 1.82373 1.86164 1.86001 1.82350 3.46790 3.36801 3.36332 1.85278 3.34249 1.86529 1.82369 1.85896 2.01333 2.10017 1.93760 1.73270 1.83993 1.83576 1.63346 1.93483 1.81181 1.70425 1.86194 1.94805 1.83816 1.73113 1.81014 1.83896 1.94640 2.96485 3.01540 3.01121 2.98354 2.96939 3.00348 3.12462 3.09120 3.19767 3.16087 3.17048 3.16602 -1.91629 2.46120 0.53825 -1.36745 1.61695 -0.42025 -2.35129 1.89470 -2.05608 -0.14849 2.24293 -2.13266 0.08789 -1.66171 -1.77183 2.76175 2.03138 -2.30121 0.08635 2.03695 2.01675 0.01881 -2.41603 1.86921 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00029 0.00020 -0.00000 0.00000 -0.00002 -0.00000 0.00006 0.00004 0.00000 0.00009 -0.00038 -0.00070 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00043 -0.00023 0.00017 -0.00025 -0.00002 0.00001 -0.00008 -0.00012 0.00001 0.00004 0.00029 0.00009 0.00005 0.00014 0.00005 -0.00000 -0.00031 -0.00010 0.00001 0.00008 0.00031 -0.00009 -0.00019 0.00013 -0.00015 -0.00008 -0.00013 -0.00000 0.00004 0.00014 0.00023 0.00035 0.00044 0.00012 0.00042 0.00041 0.00071 -0.00072 -0.00051 -0.00084 -0.00064 0.00021 0.00013 0.00026 0.00019 -0.00015 -0.00023 -0.00002 -0.00011 0.00064 0.00050 0.00070 0.00055 -0.00001 -0.00000 0.00029 0.00020 -0.00000 0.00000 -0.00002 -0.00000 0.00006 0.00004 0.00000 0.00009 -0.00038 -0.00070 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00043 -0.00023 0.00017 -0.00025 -0.00002 0.00001 -0.00008 -0.00012 0.00001 0.00004 0.00029 0.00009 0.00005 0.00014 0.00005 -0.00000 -0.00031 -0.00010 0.00001 0.00008 0.00031 -0.00009 -0.00019 0.00013 -0.00015 -0.00008 -0.00013 -0.00000 0.00004 0.00014 0.00023 0.00035 0.00044 0.00012 0.00042 0.00041 0.00071 -0.00072 -0.00051 -0.00084 -0.00064 0.00021 0.00013 0.00026 0.00019 -0.00015 -0.00023 -0.00002 -0.00011 0.00064 0.00050 0.00070 0.00055 1.86505 1.82330 3.37812 3.31601 1.82372 1.84769 1.85619 1.82373 1.86169 1.86004 1.82350 3.46798 3.36763 3.36262 1.85277 3.34250 1.86528 1.82369 1.85897 2.01377 2.09995 1.93777 1.73245 1.83991 1.83577 1.63337 1.93471 1.81182 1.70429 1.86223 1.94814 1.83822 1.73126 1.81019 1.83895 1.94609 2.96475 3.01540 3.01129 2.98385 2.96930 3.00328 3.12474 3.09104 3.19759 3.16074 3.17047 3.16606 -1.91615 2.46143 0.53860 -1.36701 1.61706 -0.41983 -2.35087 1.89542 -2.05679 -0.14901 2.24209 -2.13330 0.08809 -1.66158 -1.77157 2.76194 2.03123 -2.30144 0.08633 2.03684 2.01740 0.01931 -2.41534 1.86976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002241 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.170312e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.3219925824 18 18 18 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) -0.0135794448 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986949 0.000000 0.964852 1.564052 0.000000 4.504068 3.972754 5.178356 0.000000 1.860895 2.244004 2.533932 3.523143 0.000000 1.787469 2.383284 2.422367 5.365171 2.559527 0.000000 2.731654 1.754649 3.215972 3.250101 3.385835 3.826205 0.000000 3.222501 2.285775 3.750700 3.804790 4.022225 3.948346 0.965076 0.000000 4.113815 4.560886 4.912478 5.176233 3.090725 3.099014 5.509010 5.701364 0.000000 3.518254 4.023464 4.290515 5.387742 2.939343 2.229659 5.119760 5.247268 0.984272 0.000000 2.993230 2.146289 3.643506 2.316135 3.068603 3.953697 0.985136 1.551597 5.045385 4.818756 0.000000 4.663689 5.242383 5.356391 5.938905 3.605694 3.615398 6.335925 6.575944 0.964956 1.548347 5.899371 0.000000 2.821391 3.091010 3.507679 3.191030 0.977754 3.266100 3.926244 4.548420 2.805857 2.976527 3.382706 3.298616 0.000000 3.149458 3.515052 3.919493 3.763806 1.541075 3.025246 4.418007 4.881848 1.835132 2.136050 3.875614 2.357930 0.980449 0.000000 3.878297 3.358910 4.656527 0.965072 2.995105 4.540261 2.756904 3.204437 4.432553 4.565235 1.779794 5.260689 2.749619 3.175660 0.000000 3.358122 3.072909 4.146341 1.552097 2.131850 3.981394 3.023130 3.581338 3.706758 3.877363 2.168614 4.463574 1.768770 2.255086 0.987068 0.000000 2.763902 3.325085 3.368287 5.964463 3.235105 0.982260 4.635103 4.640419 2.760220 1.782273 4.688015 3.192008 3.761720 3.272876 5.091899 4.528023 0.000000 3.214011 3.544034 3.851428 6.145774 3.862182 1.548705 4.587725 4.392429 3.252702 2.317268 4.692523 3.802846 4.372917 3.886861 5.220157 4.817795 0.965054 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2452,-1.4931,.9474;-1.095,-1.4373,.4486;-.3844,-2.1339,1.6553;-2.594,2.1962,-.1291;.0666,.3212,1.2192;1.23,-1.5665,-.0593;-2.5373,-1.0359,-.4665;-2.4952,-1.4034,-1.3578;2.4806,1.2377,-.4794;2.4156,.2578,-.5465;-2.392,-.0676,-.5752;3.2899,1.4036,.0193;.1895,1.2879,1.1396;1.0057,1.3767,.6037;-1.9316,1.6516,-.5718;-1.1688,1.6092,.0532;2.0745,-1.4915,-.5553;1.8776,-1.8093,-1.4449; 1.8654280 1.1544107 0.8639983 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877627744706 -458.877627745 1 4.572915498809e+02 -1.659932752650e+03 4.564472105792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.50D+01 1.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.55D-01 1.35D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.68D-03 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.74D-05 5.85D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.75D-08 1.97D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.09D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.81D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.628 0.977 65.401 0.392 0.121 61.216 60.562 1.058 60.467 0.416 0.355 57.634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1391.100S Fri Sep 30 02:56:07 2022 -19.12948 -19.12456 -19.12436 -19.12233 -19.12174 -19.11357 -1.02650 -1.01698 -1.01294 -1.00588 -1.00346 -0.99235 -0.54307 -0.53537 -0.53195 -0.53022 -0.52656 -0.51905 -0.43638 -0.41708 -0.40444 -0.40023 -0.38819 -0.37159 -0.32948 -0.32505 -0.32334 -0.32300 -0.32117 -0.31578 0.01002 0.04500 0.05469 0.07194 0.08115 0.10530 0.10882 0.12037 0.12372 0.14267 0.15004 0.15823 0.16173 0.17009 0.17329 0.17701 0.19168 0.19662 0.21455 0.22561 0.23051 0.23848 0.24230 0.25654 0.26032 0.27200 0.27489 0.28011 0.28646 0.29329 0.31341 0.35416 0.37451 0.40245 0.42457 0.44980 0.49497 0.50194 0.51069 0.52736 0.53909 0.55837 0.57796 0.60051 0.60709 0.62745 0.63040 0.66505 0.92426 0.94032 0.94837 0.95295 0.97935 0.99101 0.99655 1.00574 1.00969 1.03904 1.04689 1.06532 1.07078 1.08568 1.09045 1.09487 1.10683 1.11716 1.19167 1.23508 1.26295 1.26699 1.27945 1.28703 1.29725 1.31413 1.33140 1.34951 1.37240 1.37680 1.39146 1.41155 1.42915 1.45577 1.46837 1.53782 1.55804 1.56848 1.59537 1.61878 1.64461 1.65744 1.69979 1.74485 1.76256 1.77460 1.78860 1.81902 2.01320 2.02324 2.03097 2.03895 2.05477 2.21262 2.27731 2.29410 2.30376 2.33458 2.35573 2.41591 2.53605 2.57924 2.58197 2.59181 2.59322 2.68752 2.70505 2.72170 2.73643 2.74369 2.78133 2.80140 3.07298 3.07495 3.08382 3.08715 3.09806 3.11472 3.11834 3.13981 3.15255 3.15422 3.17939 3.20850 3.29181 3.29965 3.30929 3.32139 3.33637 3.37157 3.66721 3.67882 3.69906 3.72665 3.73161 3.74488 3.88751 3.89620 3.90518 3.91444 3.92471 3.93686 4.98577 4.99339 5.00280 5.00672 5.02201 5.03112 5.34735 5.37008 5.40246 5.41206 5.42457 5.48063 5.64246 5.64728 5.66035 5.66063 5.67670 5.73403 49.86581 49.87791 49.88745 49.90401 49.91169 49.95042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.782910 0.438006 0.344171 0.320658 0.383789 0.421288 -0.732228 0.317708 -0.750935 0.424260 0.417011 0.320493 -0.772757 0.399549 -0.744204 0.410350 -0.731218 0.316971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.000733 0.002490 -0.006182 0.010580 -0.013196 0.007040 0.00000 -3.11447995e-01 -1.52157523e+00 -1.14720740e-01 6.56284056e+01 9.77404053e-01 6.54008291e+01 3.91757809e-01 1.21435628e-01 6.12159013e+01 -17.8154 -4.8549 -0.0012 -0.0010 -0.0008 15.7911 24.3602 36.6322 47.5951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0911 36.4349 47.4708 67.8158 91.1790 176.1667 185.0430 193.4268 213.0888 223.2523 230.9036 237.9795 243.7841 253.1073 257.5304 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17.603198 0.636271e+06 5.803642 13.363380 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7916 -3.8675 -0.2916 3.9584 -39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650 -0.4996 0.2143 0.2853 -0.3785 1.5935 3.7650 19.2128 -16.5517 -7.2286 -17.2211 32.2920 4.1919 -4.6183 -32.4539 4.9095 1.4635 -839.5772 -479.2792 -166.3494 0.3302 38.5911 -8.9220 2.2990 -2.1011 -1.6475 -210.5925 -165.1055 -97.8158 49.2023 -5.3537 2.8324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776277 2.993E-9 7.195E-6 0.1453039 0.1608242 -458.7168035 -458.7158593 -458.7746225 -2.288066,-0.2862201,2.5742861,-1.3985743,0.2541183,-1.1957891 C01 [X(H12O6)] -0.8985259 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0.000004762 -0.000003997 0.000001470 0.000001397 -0.000001815 0.000001528 -0.000004804 -0.000002862 -0.000010194 -0.000009356 -0.000012046 0.000015577 0.000004716 0.000007188 -0.000001965 -0.000007408 -0.000002440 0.000004142 0.000008658 -0.000003142 0.000001858 -0.000000206 0.000000311 0.000005568 0.000001340 -0.000011395 0.000007452 0.000010599 -0.000004903 -0.000008337 -0.000012828 0.000006667 -0.000008479 -0.000012102 -0.000000845 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5792; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF18 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.3219925824 18 18 18 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) -0.0135794448 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986949 0.000000 0.964852 1.564052 0.000000 4.504068 3.972754 5.178356 0.000000 1.860895 2.244004 2.533932 3.523143 0.000000 1.787469 2.383284 2.422367 5.365171 2.559527 0.000000 2.731654 1.754649 3.215972 3.250101 3.385835 3.826205 0.000000 3.222501 2.285775 3.750700 3.804790 4.022225 3.948346 0.965076 0.000000 4.113815 4.560886 4.912478 5.176233 3.090725 3.099014 5.509010 5.701364 0.000000 3.518254 4.023464 4.290515 5.387742 2.939343 2.229659 5.119760 5.247268 0.984272 0.000000 2.993230 2.146289 3.643506 2.316135 3.068603 3.953697 0.985136 1.551597 5.045385 4.818756 0.000000 4.663689 5.242383 5.356391 5.938905 3.605694 3.615398 6.335925 6.575944 0.964956 1.548347 5.899371 0.000000 2.821391 3.091010 3.507679 3.191030 0.977754 3.266100 3.926244 4.548420 2.805857 2.976527 3.382706 3.298616 0.000000 3.149458 3.515052 3.919493 3.763806 1.541075 3.025246 4.418007 4.881848 1.835132 2.136050 3.875614 2.357930 0.980449 0.000000 3.878297 3.358910 4.656527 0.965072 2.995105 4.540261 2.756904 3.204437 4.432553 4.565235 1.779794 5.260689 2.749619 3.175660 0.000000 3.358122 3.072909 4.146341 1.552097 2.131850 3.981394 3.023130 3.581338 3.706758 3.877363 2.168614 4.463574 1.768770 2.255086 0.987068 0.000000 2.763902 3.325085 3.368287 5.964463 3.235105 0.982260 4.635103 4.640419 2.760220 1.782273 4.688015 3.192008 3.761720 3.272876 5.091899 4.528023 0.000000 3.214011 3.544034 3.851428 6.145774 3.862182 1.548705 4.587725 4.392429 3.252702 2.317268 4.692523 3.802846 4.372917 3.886861 5.220157 4.817795 0.965054 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2452,-1.4931,.9474;-1.095,-1.4373,.4486;-.3844,-2.1339,1.6553;-2.594,2.1962,-.1291;.0666,.3212,1.2192;1.23,-1.5665,-.0593;-2.5373,-1.0359,-.4665;-2.4952,-1.4034,-1.3578;2.4806,1.2377,-.4794;2.4156,.2578,-.5465;-2.392,-.0676,-.5752;3.2899,1.4036,.0193;.1895,1.2879,1.1396;1.0057,1.3767,.6037;-1.9316,1.6516,-.5718;-1.1688,1.6092,.0532;2.0745,-1.4915,-.5553;1.8776,-1.8093,-1.4449; 1.8654280 1.1544107 0.8639983 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877627744708 -458.877627745 1 4.572915392319e+02 -1.659932749846e+03 4.564472184248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT59.100S Fri Sep 30 02:56:16 2022 -19.12948 -19.12456 -19.12436 -19.12233 -19.12174 -19.11357 -1.02650 -1.01698 -1.01294 -1.00588 -1.00346 -0.99235 -0.54307 -0.53537 -0.53195 -0.53022 -0.52656 -0.51905 -0.43638 -0.41708 -0.40444 -0.40022 -0.38819 -0.37159 -0.32948 -0.32505 -0.32334 -0.32300 -0.32117 -0.31578 0.01002 0.04500 0.05469 0.07194 0.08115 0.10530 0.10882 0.12037 0.12372 0.14267 0.15004 0.15823 0.16173 0.17009 0.17329 0.17701 0.19168 0.19662 0.21455 0.22561 0.23051 0.23848 0.24230 0.25654 0.26032 0.27200 0.27489 0.28011 0.28646 0.29329 0.31341 0.35416 0.37451 0.40245 0.42457 0.44980 0.49497 0.50194 0.51069 0.52736 0.53909 0.55837 0.57796 0.60051 0.60709 0.62745 0.63040 0.66505 0.92426 0.94032 0.94837 0.95295 0.97935 0.99101 0.99655 1.00574 1.00969 1.03904 1.04689 1.06532 1.07078 1.08568 1.09045 1.09487 1.10683 1.11716 1.19167 1.23508 1.26295 1.26699 1.27945 1.28703 1.29725 1.31413 1.33140 1.34951 1.37240 1.37680 1.39146 1.41155 1.42915 1.45577 1.46837 1.53782 1.55804 1.56848 1.59537 1.61878 1.64461 1.65744 1.69979 1.74485 1.76256 1.77460 1.78860 1.81902 2.01320 2.02324 2.03097 2.03895 2.05477 2.21262 2.27731 2.29410 2.30376 2.33458 2.35573 2.41591 2.53605 2.57924 2.58197 2.59181 2.59322 2.68752 2.70505 2.72170 2.73643 2.74369 2.78133 2.80140 3.07298 3.07495 3.08382 3.08715 3.09806 3.11472 3.11834 3.13981 3.15255 3.15422 3.17939 3.20850 3.29181 3.29965 3.30929 3.32139 3.33637 3.37157 3.66721 3.67882 3.69906 3.72665 3.73161 3.74488 3.88751 3.89620 3.90518 3.91444 3.92471 3.93686 4.98577 4.99339 5.00280 5.00672 5.02201 5.03112 5.34735 5.37008 5.40246 5.41206 5.42457 5.48063 5.64246 5.64728 5.66035 5.66063 5.67670 5.73403 49.86581 49.87791 49.88745 49.90401 49.91169 49.95042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.782909 0.438006 0.344171 0.320658 0.383788 0.421288 -0.732228 0.317708 -0.750934 0.424260 0.417011 0.320492 -0.772757 0.399549 -0.744204 0.410350 -0.731219 0.316971 -0.00000 -0.7916 -3.8675 -0.2916 3.9584 -39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650 -0.4996 0.2143 0.2853 -0.3785 1.5935 3.7650 19.2128 -16.5517 -7.2287 -17.2211 32.2920 4.1919 -4.6183 -32.4539 4.9095 1.4635 -839.5773 -479.2793 -166.3495 0.3301 38.5911 -8.9221 2.2990 -2.1011 -1.6475 -210.5926 -165.1055 -97.8159 49.2023 -5.3536 2.8324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776277 RMSD=4.503e-09 Dipole=-0.8985254,-0.2792755,-1.2409701 Quadrupole=-2.2880687,-0.2862205,2.5742893,-1.3985718,0.2541186,-1.1957899 PG=C01 [X(H12O6)] 0 -1.2968920102 -1.0539209345 -0.6150833758 0 -1.7051019933 -0.1605334672 -0.7114752302 0 -2.0129000316 -1.6939953407 -0.7076899044 0 -0.9093770763 2.4864482853 2.1421339403 0 -0.3303859081 -0.7783136113 0.9510700002 0 0.2437248068 -1.2900124718 -1.4901874428 0 -2.2250366235 1.5147065379 -0.6664086715 0 -1.9732656279 1.9771211413 -1.4752072844 0 2.6964367555 -0.7530548459 0.3263387821 0 2.2190412958 -1.0213389666 -0.4915300002 0 -1.6142188341 1.8518995046 0.0290730386 0 3.1770473908 -1.5408568075 0.6083354435 0 0.2497260947 -0.4481762745 1.6655506286 0 1.1532064183 -0.5465158463 1.2976739146 0 -0.4602524225 2.1883762499 1.341631696 0 -0.1679257777 1.265601329 1.5348544547 0 1.1450354231 -1.4387685121 -1.8512209303 0 1.23555526 -0.8117843392 -2.5792499623 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF18 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.3219925824 18 18 18 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) -0.0135794448 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986949 0.000000 0.964852 1.564052 0.000000 4.504068 3.972754 5.178356 0.000000 1.860895 2.244004 2.533932 3.523143 0.000000 1.787469 2.383284 2.422367 5.365171 2.559527 0.000000 2.731654 1.754649 3.215972 3.250101 3.385835 3.826205 0.000000 3.222501 2.285775 3.750700 3.804790 4.022225 3.948346 0.965076 0.000000 4.113815 4.560886 4.912478 5.176233 3.090725 3.099014 5.509010 5.701364 0.000000 3.518254 4.023464 4.290515 5.387742 2.939343 2.229659 5.119760 5.247268 0.984272 0.000000 2.993230 2.146289 3.643506 2.316135 3.068603 3.953697 0.985136 1.551597 5.045385 4.818756 0.000000 4.663689 5.242383 5.356391 5.938905 3.605694 3.615398 6.335925 6.575944 0.964956 1.548347 5.899371 0.000000 2.821391 3.091010 3.507679 3.191030 0.977754 3.266100 3.926244 4.548420 2.805857 2.976527 3.382706 3.298616 0.000000 3.149458 3.515052 3.919493 3.763806 1.541075 3.025246 4.418007 4.881848 1.835132 2.136050 3.875614 2.357930 0.980449 0.000000 3.878297 3.358910 4.656527 0.965072 2.995105 4.540261 2.756904 3.204437 4.432553 4.565235 1.779794 5.260689 2.749619 3.175660 0.000000 3.358122 3.072909 4.146341 1.552097 2.131850 3.981394 3.023130 3.581338 3.706758 3.877363 2.168614 4.463574 1.768770 2.255086 0.987068 0.000000 2.763902 3.325085 3.368287 5.964463 3.235105 0.982260 4.635103 4.640419 2.760220 1.782273 4.688015 3.192008 3.761720 3.272876 5.091899 4.528023 0.000000 3.214011 3.544034 3.851428 6.145774 3.862182 1.548705 4.587725 4.392429 3.252702 2.317268 4.692523 3.802846 4.372917 3.886861 5.220157 4.817795 0.965054 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2452,-1.4931,.9474;-1.095,-1.4373,.4486;-.3844,-2.1339,1.6553;-2.594,2.1962,-.1291;.0666,.3212,1.2192;1.23,-1.5665,-.0593;-2.5373,-1.0359,-.4665;-2.4952,-1.4034,-1.3578;2.4806,1.2377,-.4794;2.4156,.2578,-.5465;-2.392,-.0676,-.5752;3.2899,1.4036,.0193;.1895,1.2879,1.1396;1.0057,1.3767,.6037;-1.9316,1.6516,-.5718;-1.1688,1.6092,.0532;2.0745,-1.4915,-.5553;1.8776,-1.8093,-1.4449; 1.8654280 1.1544107 0.8639983 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877627744708 -458.877627745 1 4.572915392319e+02 -1.659932749846e+03 4.564472184248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.9333 156.28 0.0466 0.000 30 31 0.69146 -458.586085605 2 Singlet-A 8.0596 153.83 0.0143 0.000 25 31 -0.12728 27 31 0.61747 27 32 0.10467 29 31 0.24810 3 Singlet-A 8.1025 153.02 0.0572 0.000 27 31 -0.23456 28 31 0.17098 29 31 0.60538 29 32 0.12770 4 Singlet-A 8.1273 152.55 0.0797 0.000 26 31 -0.36781 27 31 0.11466 28 31 0.52924 28 32 -0.11826 28 33 -0.11567 29 31 -0.14799 5 Singlet-A 8.1483 152.16 0.1212 0.000 26 31 0.55843 26 32 -0.13963 28 31 0.36889 6 Singlet-A 8.2391 150.48 0.1607 0.000 25 31 0.67283 25 33 0.10817 7 Singlet-A 8.9668 138.27 0.0269 0.000 24 31 0.10368 29 31 0.16516 29 32 -0.34628 29 33 0.13925 29 35 -0.11129 30 32 0.50845 30 33 -0.11807 8 Singlet-A 9.0569 136.89 0.0104 0.000 28 32 -0.27884 28 33 -0.15316 29 31 -0.10994 29 32 0.39681 29 33 -0.12921 30 32 0.37919 30 33 0.16697 9 Singlet-A 9.0961 136.30 0.0280 0.000 28 31 0.18051 28 32 0.45540 28 33 0.29020 28 35 0.10582 29 32 0.28493 30 32 0.24359 10 Singlet-A 9.1789 135.07 0.0241 0.000 27 31 -0.13459 27 32 0.63716 27 34 -0.12744 11 Singlet-A 9.2043 134.70 0.0280 0.000 24 31 0.14726 26 31 0.13644 26 32 0.48135 26 34 0.11966 26 35 -0.11382 28 32 0.12200 30 33 0.37848 12 Singlet-A 9.2215 134.45 0.0226 0.000 26 31 -0.10813 26 32 -0.35498 29 32 -0.10666 29 33 0.15223 30 33 0.52322 13 Singlet-A 9.3411 132.73 0.0137 0.000 24 31 -0.24625 25 32 0.47271 25 33 -0.13857 25 34 -0.14833 27 32 -0.11642 27 33 0.32716 14 Singlet-A 9.4004 131.89 0.0035 0.000 24 31 0.40884 25 33 -0.26069 26 32 -0.14991 28 32 0.19202 28 33 -0.19289 29 33 -0.31430 15 Singlet-A 9.4284 131.50 0.0184 0.000 24 31 0.15604 25 32 0.13640 25 33 -0.15551 28 33 -0.20223 29 32 0.24006 29 33 0.52043 16 Singlet-A 9.4466 131.25 0.0179 0.000 25 32 -0.44707 25 34 -0.12705 27 33 0.47849 27 35 -0.10651 17 Singlet-A 9.4737 130.87 0.0106 0.000 24 31 0.20493 25 33 -0.29211 25 34 -0.10728 27 34 0.10358 28 32 -0.29992 28 33 0.44461 28 35 0.11582 18 Singlet-A 9.5003 130.51 0.0221 0.000 25 33 0.14489 26 33 0.62138 26 35 0.12067 27 34 -0.13034 27 35 -0.10350 19 Singlet-A 9.5317 130.08 0.0150 0.000 24 31 0.35267 25 32 0.12620 25 33 0.33889 26 32 -0.11014 26 33 -0.23681 27 33 0.22140 27 34 -0.19636 28 32 -0.10467 28 33 0.11782 20 Singlet-A 9.7369 127.33 0.0121 0.000 23 31 -0.11057 29 34 0.11989 30 34 0.65429 PT1375.600S Fri Sep 30 02:59:23 2022 -19.12948 -19.12456 -19.12436 -19.12233 -19.12174 -19.11357 -1.02650 -1.01698 -1.01294 -1.00588 -1.00346 -0.99235 -0.54307 -0.53537 -0.53195 -0.53022 -0.52656 -0.51905 -0.43638 -0.41708 -0.40444 -0.40022 -0.38819 -0.37159 -0.32948 -0.32505 -0.32334 -0.32300 -0.32117 -0.31578 0.01002 0.04500 0.05469 0.07194 0.08115 0.10530 0.10882 0.12037 0.12372 0.14267 0.15004 0.15823 0.16173 0.17009 0.17329 0.17701 0.19168 0.19662 0.21455 0.22561 0.23051 0.23848 0.24230 0.25654 0.26032 0.27200 0.27489 0.28011 0.28646 0.29329 0.31341 0.35416 0.37451 0.40245 0.42457 0.44980 0.49497 0.50194 0.51069 0.52736 0.53909 0.55837 0.57796 0.60051 0.60709 0.62745 0.63040 0.66505 0.92426 0.94032 0.94837 0.95295 0.97935 0.99101 0.99655 1.00574 1.00969 1.03904 1.04689 1.06532 1.07078 1.08568 1.09045 1.09487 1.10683 1.11716 1.19167 1.23508 1.26295 1.26699 1.27945 1.28703 1.29725 1.31413 1.33140 1.34951 1.37240 1.37680 1.39146 1.41155 1.42915 1.45577 1.46837 1.53782 1.55804 1.56848 1.59537 1.61878 1.64461 1.65744 1.69979 1.74485 1.76256 1.77460 1.78860 1.81902 2.01320 2.02324 2.03097 2.03895 2.05477 2.21262 2.27731 2.29410 2.30376 2.33458 2.35573 2.41591 2.53605 2.57924 2.58197 2.59181 2.59322 2.68752 2.70505 2.72170 2.73643 2.74369 2.78133 2.80140 3.07298 3.07495 3.08382 3.08715 3.09806 3.11472 3.11834 3.13981 3.15255 3.15422 3.17939 3.20850 3.29181 3.29965 3.30929 3.32139 3.33637 3.37157 3.66721 3.67882 3.69906 3.72665 3.73161 3.74488 3.88751 3.89620 3.90518 3.91444 3.92471 3.93686 4.98577 4.99339 5.00280 5.00672 5.02201 5.03112 5.34735 5.37008 5.40246 5.41206 5.42457 5.48063 5.64246 5.64728 5.66035 5.66063 5.67670 5.73403 49.86581 49.87791 49.88745 49.90401 49.91169 49.95042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.782909 0.438006 0.344171 0.320658 0.383788 0.421288 -0.732228 0.317708 -0.750934 0.424260 0.417011 0.320492 -0.772757 0.399549 -0.744204 0.410350 -0.731219 0.316971 -0.00000 -0.7916 -3.8675 -0.2916 3.9584 -39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650 -0.4996 0.2143 0.2853 -0.3785 1.5935 3.7650 19.2128 -16.5517 -7.2287 -17.2211 32.2920 4.1919 -4.6183 -32.4539 4.9095 1.4635 -839.5773 -479.2793 -166.3495 0.3301 38.5911 -8.9221 2.2990 -2.1011 -1.6475 -210.5926 -165.1055 -97.8159 49.2023 -5.3536 2.8324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776277 RMSD=4.503e-09 PG=C01 [X(H12O6)] 0 -1.2968920102 -1.0539209345 -0.6150833758 0 -1.7051019933 -0.1605334672 -0.7114752302 0 -2.0129000316 -1.6939953407 -0.7076899044 0 -0.9093770763 2.4864482853 2.1421339403 0 -0.3303859081 -0.7783136113 0.9510700002 0 0.2437248068 -1.2900124718 -1.4901874428 0 -2.2250366235 1.5147065379 -0.6664086715 0 -1.9732656279 1.9771211413 -1.4752072844 0 2.6964367555 -0.7530548459 0.3263387821 0 2.2190412958 -1.0213389666 -0.4915300002 0 -1.6142188341 1.8518995046 0.0290730386 0 3.1770473908 -1.5408568075 0.6083354435 0 0.2497260947 -0.4481762745 1.6655506286 0 1.1532064183 -0.5465158463 1.2976739146 0 -0.4602524225 2.1883762499 1.341631696 0 -0.1679257777 1.265601329 1.5348544547 0 1.1450354231 -1.4387685121 -1.8512209303 0 1.23555526 -0.8117843392 -2.5792499623 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2969,-1.0539,-.6151;-1.7051,-.1605,-.7115;-2.0129,-1.694,-.7077;-.9094,2.4864,2.1421;-.3304,-.7783,.9511;.2437,-1.29,-1.4902;-2.225,1.5147,-.6664;-1.9733,1.9771,-1.4752;2.6964,-.7531,.3263;2.219,-1.0213,-.4915;-1.6142,1.8519,.0291;3.177,-1.5409,.6083;.2497,-.4482,1.6656;1.1532,-.5465,1.2977;-.4603,2.1884,1.3416;-.1679,1.2656,1.5349;1.145,-1.4388,-1.8512;1.2356,-.8118,-2.5793; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF18 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.3219925824 18 18 18 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) -0.0135794448 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986949 0.000000 0.964852 1.564052 0.000000 4.504068 3.972754 5.178356 0.000000 1.860895 2.244004 2.533932 3.523143 0.000000 1.787469 2.383284 2.422367 5.365171 2.559527 0.000000 2.731654 1.754649 3.215972 3.250101 3.385835 3.826205 0.000000 3.222501 2.285775 3.750700 3.804790 4.022225 3.948346 0.965076 0.000000 4.113815 4.560886 4.912478 5.176233 3.090725 3.099014 5.509010 5.701364 0.000000 3.518254 4.023464 4.290515 5.387742 2.939343 2.229659 5.119760 5.247268 0.984272 0.000000 2.993230 2.146289 3.643506 2.316135 3.068603 3.953697 0.985136 1.551597 5.045385 4.818756 0.000000 4.663689 5.242383 5.356391 5.938905 3.605694 3.615398 6.335925 6.575944 0.964956 1.548347 5.899371 0.000000 2.821391 3.091010 3.507679 3.191030 0.977754 3.266100 3.926244 4.548420 2.805857 2.976527 3.382706 3.298616 0.000000 3.149458 3.515052 3.919493 3.763806 1.541075 3.025246 4.418007 4.881848 1.835132 2.136050 3.875614 2.357930 0.980449 0.000000 3.878297 3.358910 4.656527 0.965072 2.995105 4.540261 2.756904 3.204437 4.432553 4.565235 1.779794 5.260689 2.749619 3.175660 0.000000 3.358122 3.072909 4.146341 1.552097 2.131850 3.981394 3.023130 3.581338 3.706758 3.877363 2.168614 4.463574 1.768770 2.255086 0.987068 0.000000 2.763902 3.325085 3.368287 5.964463 3.235105 0.982260 4.635103 4.640419 2.760220 1.782273 4.688015 3.192008 3.761720 3.272876 5.091899 4.528023 0.000000 3.214011 3.544034 3.851428 6.145774 3.862182 1.548705 4.587725 4.392429 3.252702 2.317268 4.692523 3.802846 4.372917 3.886861 5.220157 4.817795 0.965054 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2452,-1.4931,.9474;-1.095,-1.4373,.4486;-.3844,-2.1339,1.6553;-2.594,2.1962,-.1291;.0666,.3212,1.2192;1.23,-1.5665,-.0593;-2.5373,-1.0359,-.4665;-2.4952,-1.4034,-1.3578;2.4806,1.2377,-.4794;2.4156,.2578,-.5465;-2.392,-.0676,-.5752;3.2899,1.4036,.0193;.1895,1.2879,1.1396;1.0057,1.3767,.6037;-1.9316,1.6516,-.5718;-1.1688,1.6092,.0532;2.0745,-1.4915,-.5553;1.8776,-1.8093,-1.4449; 1.8654280 1.1544107 0.8639983 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= 342 RedAO= T EigKep= 2.42D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882298324365 -458.893988569544 -0.011690245179 -458.894043034915 -0.000054465370 -458.894053530048 -0.000010495133 -458.894059533138 -0.000006003090 -458.894059575382 -0.000000042244 -458.894059581391 -0.000000006009 -458.894059581693 -0.000000000302 -458.894059582 8 4.572508464189e+02 -1.660033478991e+03 4.565722085449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT475.900S Fri Sep 30 03:00:30 2022 -19.12919 -19.12432 -19.12423 -19.12208 -19.12152 -19.11349 -1.02557 -1.01591 -1.01192 -1.00484 -1.00232 -0.99124 -0.54203 -0.53429 -0.53078 -0.52905 -0.52536 -0.51798 -0.43645 -0.41726 -0.40459 -0.40039 -0.38850 -0.37189 -0.32977 -0.32528 -0.32362 -0.32324 -0.32150 -0.31598 0.00878 0.04371 0.05292 0.06973 0.07922 0.10399 0.10738 0.11962 0.12260 0.14129 0.14892 0.15702 0.15996 0.16864 0.17185 0.17574 0.19034 0.19498 0.21106 0.22285 0.22872 0.23390 0.23947 0.25380 0.25648 0.26964 0.27112 0.27712 0.28241 0.29181 0.30245 0.34444 0.36204 0.38258 0.40872 0.41733 0.47109 0.48269 0.48816 0.49734 0.50687 0.51710 0.52521 0.54209 0.54606 0.54878 0.57249 0.57841 0.60928 0.62855 0.65865 0.67876 0.69295 0.70268 0.70799 0.72245 0.73266 0.74848 0.75441 0.77537 0.78772 0.80315 0.80934 0.82450 0.83743 0.84205 0.86084 0.86658 0.88550 0.89732 0.91004 0.92167 0.92632 0.93200 0.95658 0.96862 0.98514 0.99124 1.02060 1.02724 1.03006 1.04102 1.04310 1.05623 1.06320 1.06798 1.08874 1.09204 1.10480 1.11299 1.12519 1.12905 1.13313 1.14541 1.15828 1.18840 1.21617 1.23298 1.24182 1.26446 1.27042 1.30312 1.31673 1.32248 1.33759 1.36187 1.38458 1.40224 1.41212 1.44298 1.47378 1.48920 1.52144 1.52750 1.53919 1.55051 1.57028 1.58619 1.59976 1.60767 1.63320 1.64165 1.66091 1.72472 1.74195 1.78202 1.81271 1.87506 1.90171 1.94147 2.04981 2.09290 2.15748 2.18767 2.21877 2.22495 2.32117 2.34681 2.69563 2.70858 2.72582 2.73320 2.74205 2.74617 2.75662 2.79940 2.81773 2.84499 2.86613 2.94311 3.04809 3.07920 3.12783 3.13889 3.15408 3.18621 3.21011 3.23902 3.25092 3.27729 3.28027 3.29226 3.30320 3.32416 3.32988 3.38025 3.39916 3.41096 3.43528 3.44380 3.45972 3.46704 3.49272 3.49726 3.51116 3.52324 3.53322 3.56370 3.59344 3.62752 3.76580 3.77113 3.77962 3.79518 3.83601 3.95450 3.99885 4.02276 4.02367 4.02736 4.04076 4.13791 4.16396 4.19287 4.19760 4.20751 4.21603 4.26827 4.28979 4.29915 4.31293 4.32057 4.34971 4.37381 4.62685 4.63247 4.63656 4.65143 4.65499 4.76411 4.82083 4.84043 4.84932 4.86103 4.88628 4.89334 5.02334 5.03260 5.04878 5.05420 5.05862 5.13083 5.14106 5.14681 5.16951 5.18632 5.20613 5.25007 5.26469 5.26986 5.28427 5.29619 5.31506 5.32820 5.35113 5.36493 5.37322 5.37890 5.38440 5.39293 5.42022 5.43697 5.44239 5.46234 5.48164 5.54668 5.57123 5.58373 5.58428 5.59490 5.59909 5.61102 5.62005 5.64712 5.69009 5.70752 5.71774 5.75393 5.76715 5.78863 5.80557 5.85877 5.88170 5.93252 6.92311 6.92970 6.95456 6.97948 6.98481 7.00001 7.00244 7.01350 7.04479 7.06497 7.07418 7.14442 14.35502 14.36560 14.37186 14.37346 14.38216 14.38582 14.39194 14.39381 14.39725 14.40158 14.41659 14.42724 14.44614 14.45302 14.46716 14.46974 14.47435 14.50906 14.66668 14.67061 14.67226 14.67825 14.68119 14.69490 15.05748 15.06012 15.06443 15.06471 15.07006 15.08626 50.00000 50.00261 50.00958 50.01385 50.03369 50.06676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.774559 0.489988 0.300082 0.297679 0.430192 0.488335 -0.783973 0.290276 -0.797652 0.501913 0.492106 0.292691 -0.865265 0.439164 -0.810923 0.504817 -0.786873 0.292001 -0.00000 -0.7892 -3.7209 -0.2786 3.8139 -38.7705 -38.0181 -38.0546 -0.2798 1.5174 3.5208 -0.4895 0.2630 0.2265 -0.2798 1.5174 3.5208 18.3832 -15.5808 -7.0674 -16.6331 31.0812 4.1427 -4.6101 -31.4656 4.9100 1.4801 -834.1875 -478.1010 -164.5113 0.3981 37.4289 -7.6449 1.7299 -2.1620 -1.6976 -207.0440 -164.7579 -95.9780 47.5477 -5.3171 2.5921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940596 RMSD=8.122e-09 Dipole=-0.8731655,-0.2625309,-1.1917055 Quadrupole=-2.1191687,-0.2896998,2.4088685,-1.3071654,0.3049201,-1.130044 PG=C01 [X(H12O6)] 0 -1.2968920102 -1.0539209345 -0.6150833758 0 -1.7051019933 -0.1605334672 -0.7114752302 0 -2.0129000316 -1.6939953407 -0.7076899044 0 -0.9093770763 2.4864482853 2.1421339403 0 -0.3303859081 -0.7783136113 0.9510700002 0 0.2437248068 -1.2900124718 -1.4901874428 0 -2.2250366235 1.5147065379 -0.6664086715 0 -1.9732656279 1.9771211413 -1.4752072844 0 2.6964367555 -0.7530548459 0.3263387821 0 2.2190412958 -1.0213389666 -0.4915300002 0 -1.6142188341 1.8518995046 0.0290730386 0 3.1770473908 -1.5408568075 0.6083354435 0 0.2497260947 -0.4481762745 1.6655506286 0 1.1532064183 -0.5465158463 1.2976739146 0 -0.4602524225 2.1883762499 1.341631696 0 -0.1679257777 1.265601329 1.5348544547 0 1.1450354231 -1.4387685121 -1.8512209303 0 1.23555526 -0.8117843392 -2.5792499623