Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-solo CONF44 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:1.2362,-1.8266,-.1133;.548,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212879/Gau-28407.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212879/" 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 CONF44 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 3 4 4 5 6 7 7 7 8 9 9 10 13 15 17 2 3 18 9 13 15 13 17 8 11 16 17 10 12 15 14 16 18 0.9622 0.9869 1.7163 1.7185 1.8746 0.9744 0.9626 0.9619 0.9858 0.9619 1.7549 1.7167 0.9877 0.9622 1.7119 0.9626 0.9828 0.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 3 3 10 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 5 14 14 10 16 16 8 18 18 104.8784 107.4316 106.2617 104.438 99.4049 103.6083 102.3992 103.5415 104.6042 101.2378 95.3831 103.7584 96.2319 104.0412 100.0281 105.709 104.7666 106.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 9 7 1 1 13 7 9 7 1 3 4 8 10 16 18 3 4 8 10 16 18 9 15 17 15 15 17 9 15 17 15 15 17 5 1 4 5 1 4 5 1 4 5 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2231 177.7053 176.625 175.2114 179.0028 182.4523 182.1566 180.1948 184.1121 181.9153 179.352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 18 18 2 2 3 3 8 8 11 11 11 11 16 16 3 3 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 10 12 10 12 6 8 6 8 4 10 4 10 6 18 6 18 4 16 4 16 10 16 10 16 -82.7356 169.0333 30.816 -77.4151 -130.0783 118.3844 118.2191 6.6818 -38.0307 60.1121 69.0124 167.1552 103.5052 -145.3966 -150.1002 -39.002 45.397 -59.69 152.4261 47.339 56.2211 156.2572 -48.1057 51.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 292.8126714823 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= 3.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 48 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00179 0.00221 0.00409 0.00434 0.00490 0.00905 0.01145 0.01231 0.01408 0.01574 0.01771 0.01908 0.02187 0.02352 0.03354 0.03764 0.04709 0.05400 0.05762 0.06107 0.06527 0.06666 0.06972 0.07198 0.07737 0.07905 0.07981 0.08507 0.09598 0.09756 0.12588 0.14199 0.18114 0.21768 0.48087 0.49486 0.49693 0.50345 0.51560 0.52910 0.54804 0.55043 0.55436 0.56226 0.56743 0.60341 0.84354 -6.42688404e-08 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 1.82351 1.86436 3.37013 3.33901 3.50476 1.85102 1.82367 1.82371 1.86094 1.82357 3.41033 3.35532 1.86561 1.82420 3.35811 1.85312 1.85595 1.85627 1.86247 2.12799 1.86710 1.83574 1.77121 1.92330 1.66051 1.92720 1.83480 1.92753 1.63781 1.83372 1.71198 1.81982 1.73297 1.92307 1.83545 1.85764 2.97051 2.96346 3.07930 3.00174 3.03480 3.01096 3.31576 3.11237 3.18153 3.23629 3.10407 3.14658 -2.80262 1.62309 1.12175 -0.73573 -0.80895 -2.84472 1.35588 -0.67989 -0.66918 1.07004 1.26394 3.00316 1.98311 -2.32853 -2.30169 -0.33015 0.53580 -1.30229 2.47779 0.63970 1.42245 -3.11485 -0.43536 1.31052 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00041 0.00016 -0.00030 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00027 0.00016 0.00003 0.00001 -0.00010 -0.00000 -0.00002 0.00003 0.00003 0.00009 0.00032 0.00001 -0.00002 0.00000 -0.00023 -0.00002 -0.00007 0.00008 0.00013 0.00002 0.00025 0.00002 -0.00022 -0.00020 0.00001 -0.00026 0.00010 -0.00007 -0.00007 0.00027 -0.00014 0.00010 0.00007 0.00004 -0.00005 0.00018 -0.00005 -0.00007 0.00051 0.00069 0.00016 0.00034 -0.00003 0.00032 0.00038 0.00073 0.00052 0.00070 0.00053 0.00070 -0.00062 -0.00082 -0.00064 -0.00084 -0.00031 -0.00035 -0.00043 -0.00047 0.00014 -0.00004 0.00007 -0.00011 0.00000 0.00001 -0.00045 0.00004 -0.00042 0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00031 0.00005 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00008 -0.00017 -0.00003 -0.00000 0.00013 0.00013 -0.00002 -0.00003 0.00000 0.00015 0.00018 -0.00001 0.00018 0.00002 -0.00006 -0.00006 0.00002 0.00008 0.00015 -0.00007 -0.00014 -0.00007 -0.00017 -0.00015 -0.00002 0.00015 -0.00025 0.00006 0.00003 0.00002 -0.00008 -0.00008 0.00028 0.00028 0.00024 0.00027 -0.00002 0.00000 -0.00036 -0.00021 -0.00028 -0.00013 -0.00013 -0.00005 -0.00000 0.00008 -0.00011 -0.00015 -0.00017 -0.00020 -0.00007 -0.00009 -0.00013 -0.00016 0.00000 0.00001 -0.00086 0.00020 -0.00072 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00058 0.00021 0.00005 0.00001 -0.00007 0.00001 -0.00005 0.00007 -0.00006 -0.00008 0.00029 0.00001 0.00011 0.00013 -0.00026 -0.00005 -0.00007 0.00023 0.00031 0.00000 0.00043 0.00003 -0.00027 -0.00026 0.00002 -0.00017 0.00025 -0.00014 -0.00020 0.00020 -0.00031 -0.00005 0.00005 0.00019 -0.00030 0.00024 -0.00003 -0.00005 0.00043 0.00061 0.00044 0.00062 0.00022 0.00059 0.00036 0.00073 0.00016 0.00049 0.00024 0.00057 -0.00074 -0.00087 -0.00064 -0.00077 -0.00042 -0.00050 -0.00060 -0.00068 0.00007 -0.00014 -0.00006 -0.00027 1.82352 1.86436 3.36927 3.33922 3.50404 1.85106 1.82368 1.82371 1.86092 1.82357 3.41091 3.35553 1.86566 1.82421 3.35803 1.85313 1.85590 1.85634 1.86241 2.12791 1.86738 1.83574 1.77132 1.92343 1.66025 1.92715 1.83473 1.92775 1.63813 1.83372 1.71240 1.81985 1.73270 1.92281 1.83548 1.85747 2.97075 2.96332 3.07910 3.00194 3.03449 3.01091 3.31581 3.11256 3.18123 3.23654 3.10404 3.14654 -2.80219 1.62370 1.12219 -0.73511 -0.80874 -2.84414 1.35624 -0.67916 -0.66903 1.07053 1.26418 3.00373 1.98237 -2.32940 -2.30233 -0.33091 0.53538 -1.30279 2.47719 0.63902 1.42252 -3.11499 -0.43542 1.31025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.001705 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.069266e-08 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 3 4 4 5 6 7 7 7 8 9 9 10 13 15 17 2 3 18 9 13 15 13 17 8 11 16 17 10 12 15 14 16 18 0.965 0.9866 1.7834 1.7669 1.8546 0.9795 0.965 0.9651 0.9848 0.965 1.8047 1.7756 0.9872 0.9653 1.777 0.9806 0.9821 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 3 3 10 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 5 14 14 10 16 16 8 18 18 106.7114 121.9249 106.9768 105.1799 101.4828 110.1969 95.14 110.4203 105.1263 110.4391 93.8397 105.0644 98.0891 104.2679 99.292 110.184 105.1637 106.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 9 7 1 1 13 7 9 7 3 4 8 10 16 18 3 4 8 10 16 9 15 17 15 15 17 9 15 17 15 15 5 1 4 5 1 4 5 1 4 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7937 176.4308 171.9869 173.881 172.5153 189.9789 178.3256 182.2882 185.4258 177.85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 18 18 2 2 3 3 8 8 11 11 11 11 16 16 3 3 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 10 12 10 12 6 8 6 8 4 10 4 10 6 18 6 18 4 16 4 16 10 16 10 -160.5782 92.996 64.2714 -42.1544 -46.3496 -162.9906 77.6861 -38.9548 -38.3414 61.3088 72.4183 172.0685 113.6237 -133.4151 -131.8773 -18.9161 30.6993 -74.6157 141.9669 36.6518 81.5006 -178.4678 -24.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0142606528 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:1.2362,-1.8266,-.1133;.5479,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; 0.000000 0.962202 0.000000 0.986891 1.545134 0.000000 3.828026 3.860875 3.288980 0.000000 3.750311 3.220206 3.490369 2.267996 0.000000 3.095567 3.649860 3.602782 4.681182 5.419561 0.000000 4.288645 4.850419 4.033837 3.081483 4.982332 3.114541 0.000000 3.570466 4.117663 3.508321 3.123609 4.657060 2.183210 0.985806 0.000000 2.704768 3.113300 1.718511 2.942613 3.705644 4.807221 4.083355 3.963107 0.000000 3.065318 3.414200 2.158216 2.059720 3.299858 4.679978 3.429431 3.443236 0.987750 0.000000 4.997066 5.453673 4.806825 3.341871 5.217491 3.532562 0.961932 1.539479 4.887203 4.144402 0.000000 3.066722 3.687625 2.157170 3.556522 4.609668 4.801986 4.000039 3.965203 0.962170 1.542946 4.888324 0.000000 3.609747 3.201611 3.449242 1.874555 0.962580 4.730753 4.259477 3.902519 3.823003 3.284410 4.404532 4.628310 0.000000 2.731091 2.334667 2.733663 2.186122 1.514562 3.939165 3.991702 3.451528 3.487641 3.110663 4.264903 4.238075 0.962602 0.000000 4.098284 4.327528 3.420937 0.974445 3.154705 4.822572 2.735145 3.026858 2.697149 1.711938 3.114369 3.103116 2.835051 3.021205 0.000000 4.008279 4.382573 3.457059 1.542762 3.723440 4.123580 1.754908 2.148700 3.016143 2.117202 2.190748 3.212490 3.195675 3.190051 0.982788 0.000000 2.701716 3.129766 3.118933 3.798538 4.500144 0.961932 2.701957 1.716656 4.272030 4.032428 3.089516 4.422728 3.781048 3.022444 4.043830 3.419359 0.000000 1.716296 2.204751 2.206408 3.591292 4.043126 1.542694 3.118073 2.207558 3.555083 3.484901 3.681097 3.773405 3.490399 2.618257 3.862337 3.417960 0.985554 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:-.791,2.0804,-.3338;-1.3222,2.1839,.4617;-1.1525,1.2762,-.7771;-.5635,-1.5929,.719;-1.9877,-.5029,2.1073;2.2902,2.0396,-.039;2.1593,-1.0203,-.6052;2.0204,-.1182,-.2326;-1.71,-.1427,-1.5703;-1.2325,-.8584,-1.0852;2.7076,-1.4672,.0467;-1.2801,-.1038,-2.4302;-1.0275,-.5054,2.1737;-.7669,.3213,1.7551;-.3564,-1.9904,-.1462;.5616,-1.6927,-.3318;1.7159,1.4326,.4375;.8032,1.6809,.1608; 1.4399586 1.3708854 1.1616683 -19.13633 -19.12297 -19.12199 -19.12129 -19.12036 -19.11189 -1.02896 -1.02369 -1.01549 -1.01233 -0.99839 -0.99262 -0.53943 -0.53233 -0.53064 -0.53018 -0.52915 -0.52185 -0.43032 -0.42218 -0.41279 -0.39613 -0.39445 -0.37848 -0.33150 -0.32456 -0.32336 -0.32251 -0.31851 -0.31372 0.00375 0.04633 0.05575 0.05928 0.09027 0.10732 0.11544 0.11906 0.12583 0.14487 0.14916 0.15644 0.16168 0.16722 0.17366 0.18503 0.19174 0.19919 0.20758 0.21130 0.22164 0.23241 0.24659 0.25435 0.25926 0.26779 0.27899 0.30104 0.30151 0.31433 0.35688 0.36242 0.36565 0.40944 0.42846 0.46531 0.49458 0.51251 0.51839 0.53585 0.54599 0.55460 0.56763 0.59038 0.61681 0.64570 0.65324 0.66790 0.91194 0.93117 0.93377 0.97015 0.97397 0.99210 1.01149 1.01941 1.02617 1.03411 1.05542 1.05567 1.06681 1.08489 1.09105 1.10917 1.11571 1.13341 1.18913 1.21545 1.24433 1.27395 1.28785 1.30359 1.32598 1.32651 1.32757 1.35181 1.36238 1.38316 1.41050 1.42709 1.44752 1.46316 1.48480 1.51255 1.55700 1.60254 1.61677 1.62382 1.65563 1.68770 1.69466 1.72696 1.74458 1.76611 1.79301 1.82024 2.00162 2.02026 2.02840 2.04283 2.06175 2.13980 2.27103 2.30776 2.33713 2.35444 2.39540 2.45805 2.58765 2.60007 2.61861 2.63770 2.65528 2.66165 2.73108 2.74079 2.74962 2.80076 2.81985 2.83609 3.06102 3.08026 3.09066 3.09684 3.10140 3.11047 3.12152 3.13536 3.15186 3.16235 3.17696 3.20191 3.29263 3.30651 3.31329 3.32867 3.35551 3.36556 3.66124 3.68981 3.71048 3.73312 3.74591 3.75839 3.88112 3.90158 3.91487 3.92889 3.93639 3.95304 4.98172 4.99435 5.00502 5.01653 5.02904 5.05471 5.35147 5.39320 5.41007 5.41692 5.42753 5.45477 5.61082 5.67040 5.67283 5.68874 5.69147 5.74552 49.86568 49.88405 49.88783 49.92127 49.93838 49.96632 1-A. 0.0235 3.3773 1.3229 3.6273 -35.5938 -48.2218 -43.1061 -1.5716 -5.6272 0.1010 6.7135 -5.9146 -0.7989 -1.5716 -5.6272 0.1010 16.1168 19.2625 -30.7086 16.6207 5.6771 29.1040 -13.0871 5.6397 11.2328 -13.2860 -502.1277 -591.6455 -371.8642 0.9804 -40.2971 2.6622 10.7135 9.4603 10.0286 -133.1541 -158.8571 -154.7567 -27.7518 -18.2684 -1.3184 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; 0.000000 0.964962 0.000000 0.986575 1.565881 0.000000 3.224196 4.103435 3.005344 0.000000 3.245030 3.740687 3.477431 2.370872 0.000000 3.208682 3.686763 3.545118 4.744924 5.665781 0.000000 4.248749 5.165290 4.097614 3.149396 5.152004 3.228368 0.000000 3.583201 4.454097 3.598821 3.227128 4.891832 2.294870 0.984767 0.000000 2.735494 3.263663 1.766930 3.003376 4.212534 4.566116 4.089688 3.982281 0.000000 2.912222 3.644259 2.099818 2.146430 3.765030 4.541565 3.445736 3.487124 0.987238 0.000000 4.912453 5.835281 4.878557 3.536308 5.430744 3.713077 0.964991 1.548756 4.966520 4.251826 0.000000 3.221089 3.730817 2.290003 3.616930 5.068295 4.374112 3.937615 3.869817 0.965324 1.550438 4.877662 0.000000 2.777499 3.445113 3.081581 1.854637 0.965044 4.808923 4.280210 3.972804 3.927037 3.405684 4.538876 4.675044 0.000000 1.813534 2.469522 2.229826 2.155202 1.544301 4.173680 4.193968 3.726977 3.387851 3.072214 4.610039 4.108259 0.980630 0.000000 3.684396 4.583700 3.251932 0.979516 3.310484 4.850438 2.782732 3.102012 2.755719 1.777034 3.269308 3.193055 2.823772 2.994853 0.000000 3.725906 4.676627 3.386079 1.548617 3.856805 4.192145 1.804671 2.221302 3.066218 2.164723 2.321753 3.266383 3.166702 3.246497 0.982128 0.000000 2.760281 3.401538 3.176308 3.938253 4.813693 0.965065 2.758614 1.775561 4.264830 4.084319 3.180115 4.246209 3.922637 3.374179 4.151028 3.524343 0.000000 1.783397 2.435511 2.276247 3.533716 4.169039 1.546670 3.157777 2.259299 3.589497 3.521024 3.717768 3.709457 3.364389 2.649564 3.843341 3.424073 0.982293 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:-1.07,1.5815,-.3311;-1.6226,2.3257,-.5994;-1.2126,.8677,-.9969;-.6478,-1.3429,.9592;-2.2635,-.1028,2.1726;2.0608,2.1913,-.68;2.3224,-.9569,-.0144;2.1297,.0081,.0238;-1.2988,-.6541,-1.8907;-.9158,-1.2042,-1.1659;2.8765,-1.1346,.7554;-.6383,-.6692,-2.5945;-1.3323,.0517,1.9722;-1.3344,.683,1.2219;-.2556,-1.9553,.303;.6783,-1.6613,.2254;1.659,1.7198,.0599;.6924,1.7459,-.1133; 1.5186781 1.3428570 1.1795010 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= 3.14D-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 9.24938483e-03 1.32875140e+00 5.20449528e-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 0.001214327 0.000019033 -0.001210302 -0.001627930 -0.003021315 -0.000041869 0.000101767 0.000473313 0.001305161 -0.002192550 -0.001935731 -0.000924056 -0.001394564 -0.002148865 0.003073390 0.002387173 0.000098761 -0.002711571 0.001497548 0.001434605 0.001869319 0.000403656 -0.001679056 -0.000967079 0.000057338 -0.002533981 0.001186311 -0.000991694 0.001476107 0.000061254 -0.002075722 0.002547645 -0.001748394 0.002999516 0.001710775 0.000949764 -0.002000132 0.002836869 -0.000261469 0.003581109 -0.001004207 -0.002977565 -0.000504813 0.001442778 0.002537629 0.000506192 0.001055072 -0.001057409 -0.002186945 0.000877023 -0.000759174 0.000225723 -0.001648825 0.001676059 0.003581109 0.001733725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877985968250 -458.877989321828 -0.000003353578 -458.877989326801 -0.000000004974 -458.877989360675 -0.000000033874 -458.877989361504 -0.000000000829 -458.877989361535 -0.000000000031 -458.877989361555 -0.000000000020 -458.877989362 7 4.572894049686e+02 -1.673528746227e+03 4.632303560812e+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) PT12414.300S Fri Sep 30 02:49:40 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 -0.720685 0.296354 0.432891 0.389882 0.305292 0.323146 -0.757874 0.438582 -0.757506 0.436205 0.318022 0.312512 -0.610207 0.322666 -0.830166 0.433137 -0.762513 0.430263 -0.00000 -19.13195 -19.12456 -19.12356 -19.12334 -19.12199 -19.11138 -1.02797 -1.01580 -1.01223 -1.01035 -1.00127 -0.99128 -0.54748 -0.53408 -0.53073 -0.52829 -0.52639 -0.51960 -0.42799 -0.42267 -0.40364 -0.39718 -0.39255 -0.37668 -0.33002 -0.32499 -0.32482 -0.32226 -0.32023 -0.31300 0.00885 0.05022 0.05760 0.05782 0.08634 0.10565 0.11617 0.12073 0.12275 0.14365 0.15190 0.15628 0.16505 0.16935 0.17373 0.18134 0.19178 0.20322 0.21239 0.22154 0.22950 0.23473 0.25140 0.25642 0.26174 0.26875 0.27757 0.28348 0.28731 0.31034 0.32273 0.36172 0.37091 0.38434 0.43808 0.46458 0.49560 0.51381 0.52031 0.52827 0.54452 0.56980 0.57566 0.59120 0.61143 0.61994 0.64025 0.65407 0.92267 0.92805 0.95286 0.96620 1.00177 1.00747 1.02035 1.02753 1.03615 1.04314 1.05189 1.06372 1.07278 1.07839 1.08133 1.08998 1.11027 1.11826 1.22309 1.23547 1.25175 1.27752 1.28493 1.29681 1.30127 1.30756 1.33004 1.34071 1.36912 1.39379 1.40795 1.41481 1.42846 1.46439 1.48179 1.53591 1.58116 1.58242 1.59796 1.62117 1.63481 1.68393 1.69627 1.71715 1.73961 1.76345 1.80816 1.81830 2.01663 2.02104 2.03466 2.04236 2.06174 2.24305 2.28379 2.29073 2.30991 2.32412 2.37884 2.42690 2.55143 2.56985 2.58614 2.59623 2.60868 2.68789 2.70192 2.71502 2.73042 2.75097 2.77976 2.82465 3.06535 3.07397 3.08188 3.09156 3.10161 3.11604 3.13174 3.13946 3.14987 3.16998 3.18178 3.20288 3.28686 3.29762 3.31774 3.32820 3.33594 3.35788 3.68443 3.69163 3.70589 3.71085 3.74159 3.75183 3.88361 3.89999 3.91246 3.91971 3.92766 3.94107 4.99046 4.99575 5.00115 5.01947 5.02779 5.05027 5.34238 5.37739 5.39806 5.40627 5.45674 5.46433 5.63674 5.64663 5.65759 5.67252 5.69031 5.73580 49.86952 49.87231 49.88892 49.90998 49.92734 49.95855 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 -0.746472 0.346596 0.409816 0.388003 0.320454 0.320998 -0.747627 0.420166 -0.720574 0.398447 0.319932 0.314716 -0.730441 0.403416 -0.788682 0.410294 -0.739064 0.420023 -0.00000 -2.77656769e-01 2.06766893e+00 -9.01552893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7057 5.2555 -2.2915 5.7766 -33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856 5.3964 -4.3550 -1.0415 -5.4210 -3.9920 -8.0856 -3.7825 46.9773 -23.5554 -2.8444 14.5992 28.6394 4.1938 -0.3670 -14.7949 -6.0972 -490.2950 -487.0267 -343.2096 -19.7891 -24.5093 -33.7821 -30.5943 -23.3427 -9.8395 -142.9113 -136.5577 -135.0209 -55.9916 -5.4598 -6.8821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779894 1.633E-9 1.453E-5 3.3057254,3.8063197,-7.1120451,-0.8951493,-3.2848317,-5.0190051 C01 [X(H12O6)] 1.4051016 -1.6226344 -0.7469221 -0.000007669 0.000018917 -0.000032733 0.000001804 -0.000002711 -0.000006614 0.000002988 -0.000000880 0.000018335 -0.000017665 -0.000006052 -0.000012984 -0.000002010 -0.000010762 -0.000011243 0.000003055 0.000018687 0.000000980 0.000001133 -0.000015199 -0.000003905 0.000020976 0.000020989 0.000009817 0.000012022 -0.000029460 0.000012554 -0.000022441 0.000010812 0.000003424 0.000000022 0.000012330 0.000003719 0.000008560 -0.000000572 -0.000000888 -0.000000581 0.000025862 0.000011037 0.000005470 -0.000015902 -0.000016075 0.000011291 -0.000001752 -0.000017955 -0.000014991 -0.000001893 0.000030277 0.000000782 0.000013539 -0.000011600 -0.000002746 -0.000035952 0.000023855 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-solo CONF44 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; Optimization 6Agua-solo CONF44 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/CONF44/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 3 4 4 5 6 7 7 7 8 9 9 10 13 15 17 2 3 18 9 13 15 13 17 8 11 16 17 10 12 15 14 16 18 0.965 0.9866 1.7834 1.7669 1.8546 0.9795 0.965 0.9651 0.9848 0.965 1.8047 1.7756 0.9872 0.9653 1.777 0.9806 0.9821 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 3 3 10 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 5 14 14 10 16 16 8 18 18 106.7114 121.9249 106.9768 105.1799 101.4828 110.1969 95.14 110.4203 105.1263 110.4391 93.8397 105.0644 98.0891 104.2679 99.292 110.184 105.1637 106.4349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 7 9 7 1 1 13 7 9 7 1 3 4 8 10 16 18 3 4 8 10 16 18 9 15 17 15 15 17 9 15 17 15 15 17 5 1 4 5 1 4 5 1 4 5 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7937 176.4308 171.9869 173.881 172.5153 189.9789 178.3256 182.2882 185.4258 177.85 180.286 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 18 18 2 2 3 3 8 8 11 11 11 11 16 16 3 3 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 10 12 10 12 6 8 6 8 4 10 4 10 6 18 6 18 4 16 4 16 10 16 10 16 -160.5782 92.996 64.2714 -42.1544 -46.3496 -162.9906 77.6861 -38.9548 -38.3414 61.3088 72.4183 172.0685 113.6237 -133.4151 -131.8773 -18.9161 30.6993 -74.6157 141.9669 36.6518 81.5006 -178.4678 -24.9442 75.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00137 0.00146 0.00229 0.00261 0.00265 0.00404 0.00588 0.00635 0.00741 0.00826 0.00908 0.01066 0.01122 0.01176 0.01250 0.01383 0.01456 0.01565 0.01598 0.01683 0.01750 0.01787 0.01905 0.02055 0.02248 0.02279 0.03544 0.05967 0.06329 0.06452 0.06701 0.06980 0.09291 0.11296 0.40687 0.43206 0.44005 0.44815 0.45337 0.46711 0.47600 0.52635 0.52660 0.52715 0.52716 0.52789 0.66951 Angle between quadratic step and forces= 69.24 degrees. 1 2 0.00092368 0.00000076 0.00000067 0.00000020 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 1.82351 1.86436 3.37013 3.33901 3.50476 1.85102 1.82367 1.82371 1.86094 1.82357 3.41033 3.35532 1.86561 1.82420 3.35811 1.85312 1.85595 1.85627 1.86247 2.12799 1.86710 1.83574 1.77121 1.92330 1.66051 1.92720 1.83480 1.92753 1.63781 1.83372 1.71198 1.81982 1.73297 1.92307 1.83545 1.85764 2.97051 2.96346 3.07930 3.00174 3.03480 3.01096 3.31576 3.11237 3.18153 3.23629 3.10407 3.14658 -2.80262 1.62309 1.12175 -0.73573 -0.80895 -2.84472 1.35588 -0.67989 -0.66918 1.07004 1.26394 3.00316 1.98311 -2.32853 -2.30169 -0.33015 0.53580 -1.30229 2.47779 0.63970 1.42245 -3.11485 -0.43536 1.31052 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00129 0.00007 -0.00138 0.00006 0.00001 -0.00000 -0.00004 0.00001 0.00094 0.00027 0.00005 0.00003 0.00038 0.00002 -0.00011 0.00013 -0.00003 -0.00042 0.00084 0.00006 0.00023 0.00110 -0.00010 -0.00067 -0.00004 0.00187 0.00080 -0.00001 0.00028 0.00011 0.00003 -0.00111 0.00010 0.00018 0.00038 -0.00017 -0.00044 0.00003 -0.00071 -0.00058 0.00030 0.00066 -0.00048 0.00027 -0.00045 0.00003 0.00014 0.00031 0.00016 0.00034 -0.00023 0.00090 0.00034 0.00147 0.00057 0.00075 0.00112 0.00130 -0.00276 -0.00297 -0.00159 -0.00180 -0.00027 -0.00043 -0.00107 -0.00123 -0.00000 0.00008 -0.00051 -0.00043 0.00001 0.00005 -0.00129 0.00007 -0.00138 0.00006 0.00001 -0.00000 -0.00004 0.00001 0.00094 0.00027 0.00005 0.00003 0.00038 0.00002 -0.00011 0.00013 -0.00003 -0.00042 0.00084 0.00006 0.00023 0.00110 -0.00010 -0.00067 -0.00004 0.00187 0.00080 -0.00001 0.00028 0.00011 0.00003 -0.00111 0.00010 0.00018 0.00038 -0.00017 -0.00044 0.00003 -0.00071 -0.00058 0.00030 0.00066 -0.00048 0.00027 -0.00045 0.00003 0.00014 0.00031 0.00016 0.00033 -0.00023 0.00090 0.00034 0.00147 0.00057 0.00075 0.00112 0.00130 -0.00276 -0.00297 -0.00159 -0.00180 -0.00027 -0.00043 -0.00107 -0.00123 -0.00000 0.00008 -0.00051 -0.00043 1.82353 1.86441 3.36884 3.33908 3.50338 1.85108 1.82368 1.82370 1.86090 1.82358 3.41127 3.35559 1.86566 1.82423 3.35849 1.85314 1.85584 1.85640 1.86244 2.12757 1.86794 1.83580 1.77144 1.92440 1.66040 1.92653 1.83476 1.92940 1.63861 1.83371 1.71226 1.81993 1.73301 1.92196 1.83555 1.85782 2.97089 2.96329 3.07886 3.00177 3.03408 3.01038 3.31606 3.11303 3.18105 3.23656 3.10362 3.14662 -2.80248 1.62340 1.12191 -0.73540 -0.80918 -2.84382 1.35622 -0.67842 -0.66861 1.07079 1.26506 3.00446 1.98035 -2.33150 -2.30328 -0.33194 0.53554 -1.30272 2.47672 0.63846 1.42245 -3.11478 -0.43587 1.31009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.004378 0.000924 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.948078e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.1372240379 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) -0.0141600536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.986575 1.565881 0.000000 3.224196 4.103435 3.005344 0.000000 3.245030 3.740687 3.477431 2.370872 0.000000 3.208682 3.686763 3.545118 4.744924 5.665781 0.000000 4.248749 5.165290 4.097614 3.149396 5.152004 3.228368 0.000000 3.583201 4.454097 3.598821 3.227128 4.891832 2.294870 0.984767 0.000000 2.735494 3.263663 1.766930 3.003376 4.212534 4.566116 4.089688 3.982281 0.000000 2.912222 3.644259 2.099818 2.146430 3.765030 4.541565 3.445736 3.487124 0.987238 0.000000 4.912453 5.835281 4.878557 3.536308 5.430744 3.713077 0.964991 1.548756 4.966520 4.251826 0.000000 3.221089 3.730817 2.290003 3.616930 5.068295 4.374112 3.937615 3.869817 0.965324 1.550438 4.877662 0.000000 2.777499 3.445113 3.081581 1.854637 0.965044 4.808923 4.280210 3.972804 3.927037 3.405684 4.538876 4.675044 0.000000 1.813534 2.469522 2.229826 2.155202 1.544301 4.173680 4.193968 3.726977 3.387851 3.072214 4.610039 4.108259 0.980630 0.000000 3.684396 4.583700 3.251932 0.979516 3.310484 4.850438 2.782732 3.102012 2.755719 1.777034 3.269308 3.193055 2.823772 2.994853 0.000000 3.725906 4.676627 3.386079 1.548617 3.856805 4.192145 1.804671 2.221302 3.066218 2.164723 2.321753 3.266383 3.166702 3.246497 0.982128 0.000000 2.760281 3.401538 3.176308 3.938253 4.813693 0.965065 2.758614 1.775561 4.264830 4.084319 3.180115 4.246209 3.922637 3.374179 4.151028 3.524343 0.000000 1.783397 2.435511 2.276247 3.533716 4.169039 1.546670 3.157777 2.259299 3.589497 3.521024 3.717768 3.709457 3.364389 2.649564 3.843341 3.424073 0.982293 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:-1.07,1.5815,-.3311;-1.6226,2.3257,-.5994;-1.2126,.8677,-.9969;-.6478,-1.3429,.9592;-2.2635,-.1028,2.1726;2.0608,2.1913,-.68;2.3224,-.9569,-.0144;2.1297,.0081,.0238;-1.2988,-.6541,-1.8907;-.9158,-1.2042,-1.1659;2.8765,-1.1346,.7554;-.6383,-.6692,-2.5945;-1.3323,.0517,1.9722;-1.3344,.683,1.2219;-.2556,-1.9553,.303;.6783,-1.6613,.2254;1.659,1.7198,.0599;.6924,1.7459,-.1133; 1.5186781 1.3428570 1.1795010 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= 3.14D-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 -458.877989361543 -458.877989362 1 4.572894089789e+02 -1.673528747441e+03 4.632303532850e+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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. 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= 2.51D+01 1.43D+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= 8.16D-01 1.57D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.40D-03 1.15D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.77D-05 5.88D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.54D-08 1.97D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.33D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.95D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.402 -0.948 65.283 -0.843 -0.660 63.790 60.302 -1.163 60.078 -0.925 -1.253 59.482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1475.200S Fri Sep 30 02:53:06 2022 -19.13195 -19.12456 -19.12356 -19.12334 -19.12199 -19.11138 -1.02797 -1.01580 -1.01223 -1.01035 -1.00127 -0.99128 -0.54748 -0.53408 -0.53073 -0.52829 -0.52639 -0.51960 -0.42799 -0.42267 -0.40364 -0.39718 -0.39255 -0.37668 -0.33002 -0.32499 -0.32482 -0.32226 -0.32023 -0.31300 0.00885 0.05022 0.05760 0.05782 0.08634 0.10565 0.11617 0.12073 0.12275 0.14365 0.15190 0.15628 0.16505 0.16935 0.17373 0.18134 0.19178 0.20322 0.21239 0.22154 0.22950 0.23473 0.25140 0.25642 0.26174 0.26875 0.27757 0.28348 0.28731 0.31034 0.32273 0.36172 0.37091 0.38434 0.43808 0.46458 0.49560 0.51381 0.52031 0.52827 0.54452 0.56980 0.57566 0.59120 0.61143 0.61994 0.64025 0.65407 0.92267 0.92805 0.95286 0.96620 1.00177 1.00747 1.02035 1.02753 1.03615 1.04314 1.05189 1.06372 1.07278 1.07839 1.08133 1.08998 1.11027 1.11826 1.22309 1.23547 1.25175 1.27752 1.28493 1.29681 1.30127 1.30756 1.33004 1.34071 1.36912 1.39379 1.40795 1.41481 1.42846 1.46439 1.48179 1.53591 1.58116 1.58242 1.59796 1.62117 1.63481 1.68393 1.69627 1.71715 1.73961 1.76345 1.80816 1.81830 2.01663 2.02104 2.03466 2.04236 2.06174 2.24305 2.28379 2.29073 2.30991 2.32412 2.37884 2.42690 2.55143 2.56985 2.58614 2.59623 2.60868 2.68789 2.70192 2.71502 2.73042 2.75097 2.77976 2.82465 3.06535 3.07397 3.08188 3.09156 3.10161 3.11604 3.13174 3.13946 3.14987 3.16998 3.18178 3.20288 3.28686 3.29762 3.31774 3.32820 3.33594 3.35788 3.68443 3.69163 3.70589 3.71085 3.74159 3.75183 3.88361 3.89999 3.91246 3.91971 3.92766 3.94107 4.99046 4.99575 5.00115 5.01947 5.02779 5.05027 5.34238 5.37739 5.39806 5.40627 5.45674 5.46433 5.63674 5.64663 5.65759 5.67252 5.69031 5.73580 49.86952 49.87231 49.88892 49.90998 49.92734 49.95855 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 -0.746472 0.346596 0.409816 0.388003 0.320454 0.320998 -0.747627 0.420166 -0.720574 0.398447 0.319932 0.314716 -0.730441 0.403416 -0.788682 0.410294 -0.739064 0.420023 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.009939 -0.007529 -0.007412 -0.006571 0.009615 0.001958 0.00000 -2.77656840e-01 2.06766906e+00 -9.01552967e-01 6.44022002e+01 -9.48020298e-01 6.52833622e+01 -8.43279066e-01 -6.60253439e-01 6.37900155e+01 -4.6734 -2.2693 -0.0007 -0.0006 0.0005 13.0081 30.2648 40.0334 51.7474 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 27.7570 39.7684 51.6867 64.6108 87.4524 186.8311 192.4914 200.6132 203.9652 215.1371 222.7030 228.9107 243.3015 249.4691 262.0527 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0.051646 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.559591e+06 5.747871 13.234962 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7057 5.2555 -2.2915 5.7766 -33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856 5.3964 -4.3550 -1.0415 -5.4210 -3.9920 -8.0856 -3.7825 46.9773 -23.5554 -2.8444 14.5992 28.6394 4.1938 -0.3670 -14.7949 -6.0972 -490.2950 -487.0266 -343.2095 -19.7891 -24.5093 -33.7821 -30.5943 -23.3427 -9.8395 -142.9113 -136.5577 -135.0209 -55.9916 -5.4598 -6.8821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779894 9.03E-10 1.453E-5 0.1454376 0.1609298 -458.7170596 -458.7161154 -458.7745014 3.3057252,3.8063201,-7.1120453,-0.8951492,-3.284832,-5.0190054 C01 [X(H12O6)] 1.4051017 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-0.000015196 -0.000003892 0.000020980 0.000020975 0.000009813 0.000012022 -0.000029465 0.000012558 -0.000022446 0.000010815 0.000003420 0.000000013 0.000012336 0.000003713 0.000008565 -0.000000571 -0.000000890 -0.000000595 0.000025882 0.000011020 0.000005502 -0.000015909 -0.000016076 0.000011289 -0.000001750 -0.000017946 -0.000014987 -0.000001890 0.000030267 0.000000773 0.000013545 -0.000011604 -0.000002747 -0.000035958 0.000023865 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; 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 CONF44 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 30 294.1372240379 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) -0.0141600536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.986575 1.565881 0.000000 3.224196 4.103435 3.005344 0.000000 3.245030 3.740687 3.477431 2.370872 0.000000 3.208682 3.686763 3.545118 4.744924 5.665781 0.000000 4.248749 5.165290 4.097614 3.149396 5.152004 3.228368 0.000000 3.583201 4.454097 3.598821 3.227128 4.891832 2.294870 0.984767 0.000000 2.735494 3.263663 1.766930 3.003376 4.212534 4.566116 4.089688 3.982281 0.000000 2.912222 3.644259 2.099818 2.146430 3.765030 4.541565 3.445736 3.487124 0.987238 0.000000 4.912453 5.835281 4.878557 3.536308 5.430744 3.713077 0.964991 1.548756 4.966520 4.251826 0.000000 3.221089 3.730817 2.290003 3.616930 5.068295 4.374112 3.937615 3.869817 0.965324 1.550438 4.877662 0.000000 2.777499 3.445113 3.081581 1.854637 0.965044 4.808923 4.280210 3.972804 3.927037 3.405684 4.538876 4.675044 0.000000 1.813534 2.469522 2.229826 2.155202 1.544301 4.173680 4.193968 3.726977 3.387851 3.072214 4.610039 4.108259 0.980630 0.000000 3.684396 4.583700 3.251932 0.979516 3.310484 4.850438 2.782732 3.102012 2.755719 1.777034 3.269308 3.193055 2.823772 2.994853 0.000000 3.725906 4.676627 3.386079 1.548617 3.856805 4.192145 1.804671 2.221302 3.066218 2.164723 2.321753 3.266383 3.166702 3.246497 0.982128 0.000000 2.760281 3.401538 3.176308 3.938253 4.813693 0.965065 2.758614 1.775561 4.264830 4.084319 3.180115 4.246209 3.922637 3.374179 4.151028 3.524343 0.000000 1.783397 2.435511 2.276247 3.533716 4.169039 1.546670 3.157777 2.259299 3.589497 3.521024 3.717768 3.709457 3.364389 2.649564 3.843341 3.424073 0.982293 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:-1.07,1.5815,-.3311;-1.6226,2.3257,-.5994;-1.2126,.8677,-.9969;-.6478,-1.3429,.9592;-2.2635,-.1028,2.1726;2.0608,2.1913,-.68;2.3224,-.9569,-.0144;2.1297,.0081,.0238;-1.2988,-.6541,-1.8907;-.9158,-1.2042,-1.1659;2.8765,-1.1346,.7554;-.6383,-.6692,-2.5945;-1.3323,.0517,1.9722;-1.3344,.683,1.2219;-.2556,-1.9553,.303;.6783,-1.6613,.2254;1.659,1.7198,.0599;.6924,1.7459,-.1133; 1.5186781 1.3428570 1.1795010 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= 3.14D-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 -458.877989361538 -458.877989362 1 4.572894029663e+02 -1.673528745614e+03 4.632303574710e+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. PT45.300S Fri Sep 30 02:53:12 2022 -19.13195 -19.12456 -19.12356 -19.12334 -19.12199 -19.11138 -1.02796 -1.01580 -1.01223 -1.01035 -1.00127 -0.99128 -0.54748 -0.53408 -0.53073 -0.52829 -0.52639 -0.51960 -0.42799 -0.42267 -0.40364 -0.39718 -0.39255 -0.37668 -0.33002 -0.32499 -0.32482 -0.32226 -0.32023 -0.31300 0.00885 0.05022 0.05760 0.05782 0.08634 0.10565 0.11617 0.12073 0.12275 0.14365 0.15190 0.15628 0.16505 0.16935 0.17373 0.18134 0.19178 0.20322 0.21239 0.22154 0.22950 0.23473 0.25140 0.25642 0.26174 0.26875 0.27757 0.28348 0.28731 0.31034 0.32273 0.36172 0.37091 0.38434 0.43808 0.46458 0.49560 0.51381 0.52031 0.52827 0.54452 0.56980 0.57566 0.59120 0.61143 0.61994 0.64025 0.65407 0.92267 0.92805 0.95286 0.96620 1.00177 1.00747 1.02035 1.02753 1.03615 1.04314 1.05189 1.06372 1.07278 1.07839 1.08133 1.08998 1.11027 1.11826 1.22309 1.23547 1.25175 1.27752 1.28493 1.29681 1.30127 1.30756 1.33004 1.34071 1.36912 1.39379 1.40795 1.41481 1.42846 1.46439 1.48179 1.53591 1.58116 1.58242 1.59796 1.62117 1.63481 1.68393 1.69627 1.71715 1.73961 1.76345 1.80816 1.81830 2.01663 2.02104 2.03466 2.04236 2.06174 2.24305 2.28379 2.29073 2.30991 2.32412 2.37884 2.42690 2.55143 2.56985 2.58614 2.59623 2.60868 2.68789 2.70192 2.71502 2.73042 2.75097 2.77976 2.82465 3.06535 3.07397 3.08188 3.09156 3.10161 3.11604 3.13174 3.13946 3.14987 3.16998 3.18178 3.20288 3.28686 3.29762 3.31774 3.32820 3.33594 3.35788 3.68443 3.69163 3.70589 3.71085 3.74159 3.75183 3.88361 3.89999 3.91246 3.91971 3.92766 3.94107 4.99046 4.99575 5.00115 5.01947 5.02779 5.05027 5.34238 5.37739 5.39806 5.40627 5.45674 5.46433 5.63674 5.64663 5.65759 5.67252 5.69031 5.73580 49.86952 49.87231 49.88892 49.90998 49.92734 49.95855 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 -0.746472 0.346596 0.409816 0.388003 0.320454 0.320998 -0.747627 0.420166 -0.720574 0.398447 0.319932 0.314716 -0.730441 0.403416 -0.788682 0.410294 -0.739064 0.420023 0.00000 -0.7057 5.2555 -2.2915 5.7766 -33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856 5.3964 -4.3550 -1.0415 -5.4210 -3.9920 -8.0856 -3.7825 46.9773 -23.5554 -2.8444 14.5992 28.6394 4.1938 -0.3670 -14.7949 -6.0972 -490.2951 -487.0267 -343.2096 -19.7891 -24.5093 -33.7821 -30.5943 -23.3427 -9.8395 -142.9113 -136.5577 -135.0209 -55.9916 -5.4598 -6.8821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779894 RMSD=1.334e-09 Dipole=1.4051016,-1.6226344,-0.7469221 Quadrupole=3.3057256,3.8063195,-7.1120451,-0.8951494,-3.2848315,-5.019005 PG=C01 [X(H12O6)] 0 0.4879853307 -1.8033040834 -0.0564738236 0 0.841314403 -2.700895783 -0.0311797358 0 0.8547958652 -1.3318028867 0.728680267 0 -1.5067952627 0.5107120889 0.9738739919 0 -2.6097897449 -1.5860910406 0.8852416597 0 1.6917143651 -0.0801286987 -2.4807967501 0 0.1713052352 2.3339896757 -0.9699200667 0 0.3880786109 1.4986968843 -1.4443261535 0 1.1982845377 -0.217812654 2.0564911766 0 0.4439792337 0.3882986214 1.8608100354 0 -0.4729368569 2.7831603777 -1.5306392791 0 1.9917800092 0.2980871486 1.8665896465 0 -2.1704980345 -1.0466611998 0.2164001698 0 -1.2832274841 -1.4495328973 0.1064917798 0 -0.9993531761 1.2732736408 1.3209399435 0 -0.6306120288 1.7038350576 0.518929022 0 0.7733361144 -0.068578317 -2.184489704 0 0.7273411488 -0.7348960042 -1.4642082137 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; 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 CONF44 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 30 294.1372240379 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) -0.0141600536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.986575 1.565881 0.000000 3.224196 4.103435 3.005344 0.000000 3.245030 3.740687 3.477431 2.370872 0.000000 3.208682 3.686763 3.545118 4.744924 5.665781 0.000000 4.248749 5.165290 4.097614 3.149396 5.152004 3.228368 0.000000 3.583201 4.454097 3.598821 3.227128 4.891832 2.294870 0.984767 0.000000 2.735494 3.263663 1.766930 3.003376 4.212534 4.566116 4.089688 3.982281 0.000000 2.912222 3.644259 2.099818 2.146430 3.765030 4.541565 3.445736 3.487124 0.987238 0.000000 4.912453 5.835281 4.878557 3.536308 5.430744 3.713077 0.964991 1.548756 4.966520 4.251826 0.000000 3.221089 3.730817 2.290003 3.616930 5.068295 4.374112 3.937615 3.869817 0.965324 1.550438 4.877662 0.000000 2.777499 3.445113 3.081581 1.854637 0.965044 4.808923 4.280210 3.972804 3.927037 3.405684 4.538876 4.675044 0.000000 1.813534 2.469522 2.229826 2.155202 1.544301 4.173680 4.193968 3.726977 3.387851 3.072214 4.610039 4.108259 0.980630 0.000000 3.684396 4.583700 3.251932 0.979516 3.310484 4.850438 2.782732 3.102012 2.755719 1.777034 3.269308 3.193055 2.823772 2.994853 0.000000 3.725906 4.676627 3.386079 1.548617 3.856805 4.192145 1.804671 2.221302 3.066218 2.164723 2.321753 3.266383 3.166702 3.246497 0.982128 0.000000 2.760281 3.401538 3.176308 3.938253 4.813693 0.965065 2.758614 1.775561 4.264830 4.084319 3.180115 4.246209 3.922637 3.374179 4.151028 3.524343 0.000000 1.783397 2.435511 2.276247 3.533716 4.169039 1.546670 3.157777 2.259299 3.589497 3.521024 3.717768 3.709457 3.364389 2.649564 3.843341 3.424073 0.982293 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:-1.07,1.5815,-.3311;-1.6226,2.3257,-.5994;-1.2126,.8677,-.9969;-.6478,-1.3429,.9592;-2.2635,-.1028,2.1726;2.0608,2.1913,-.68;2.3224,-.9569,-.0144;2.1297,.0081,.0238;-1.2988,-.6541,-1.8907;-.9158,-1.2042,-1.1659;2.8765,-1.1346,.7554;-.6383,-.6692,-2.5945;-1.3323,.0517,1.9722;-1.3344,.683,1.2219;-.2556,-1.9553,.303;.6783,-1.6613,.2254;1.659,1.7198,.0599;.6924,1.7459,-.1133; 1.5186781 1.3428570 1.1795010 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= 3.14D-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 -458.877989361538 -458.877989362 1 4.572894029663e+02 -1.673528745614e+03 4.632303574710e+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 7.8526 157.89 0.0541 0.000 30 31 0.69213 -458.589411550 2 Singlet-A 8.0038 154.91 0.0525 0.000 28 31 -0.10907 29 31 0.66260 29 32 0.15547 3 Singlet-A 8.0471 154.07 0.0255 0.000 27 31 -0.12077 28 31 0.65101 29 31 0.12258 4 Singlet-A 8.1027 153.02 0.0192 0.000 25 31 -0.14335 26 31 0.48097 27 31 -0.45953 5 Singlet-A 8.1166 152.75 0.1709 0.000 26 31 0.44750 27 31 0.48031 28 31 0.15350 6 Singlet-A 8.2116 150.99 0.1218 0.000 25 31 0.66412 26 31 0.15191 7 Singlet-A 9.0454 137.07 0.0102 0.000 28 31 0.12184 28 32 0.22396 28 34 -0.19148 30 32 0.56227 30 34 -0.20913 8 Singlet-A 9.0647 136.78 0.0231 0.000 27 32 -0.10912 29 31 -0.18244 29 32 0.59458 29 34 0.20139 29 35 -0.14397 9 Singlet-A 9.1477 135.54 0.0224 0.000 27 34 0.10457 28 31 -0.10240 28 32 -0.34828 28 34 0.21360 29 32 -0.10281 30 32 0.39952 30 34 0.31364 10 Singlet-A 9.1730 135.16 0.0117 0.000 26 33 -0.19034 26 34 0.15483 28 32 -0.19329 28 34 0.16173 30 33 0.53494 30 34 -0.15929 11 Singlet-A 9.2462 134.09 0.0192 0.000 26 32 0.23083 26 33 -0.14918 27 31 -0.12233 27 32 0.39033 27 33 -0.21388 27 35 0.10914 28 32 -0.26856 30 33 -0.14163 30 34 -0.22774 12 Singlet-A 9.2657 133.81 0.0305 0.000 26 32 0.11850 27 32 0.28537 27 33 -0.13510 28 32 0.14704 28 34 -0.12175 30 33 0.31134 30 34 0.44364 13 Singlet-A 9.3603 132.46 0.0035 0.000 25 32 -0.27000 25 33 -0.13060 25 35 -0.11623 26 32 0.20480 26 33 -0.26285 26 34 0.27200 27 34 -0.17097 28 32 0.17677 28 33 0.12791 28 34 0.15605 29 33 0.11075 30 33 -0.17502 30 34 0.12627 14 Singlet-A 9.3796 132.18 0.0295 0.000 25 31 0.10668 25 32 0.24563 25 34 0.15815 25 35 0.10167 26 32 -0.13716 26 33 -0.23830 26 34 0.19122 27 32 0.17368 27 33 0.25186 28 33 -0.16061 28 34 -0.20466 29 33 0.15440 30 33 -0.13976 30 34 0.16406 15 Singlet-A 9.4170 131.66 0.0377 0.000 24 31 -0.30453 25 32 -0.12597 26 32 0.34704 26 33 0.20408 26 34 0.12330 27 33 0.15207 27 34 0.15873 28 32 -0.16123 28 34 -0.16913 29 33 0.22009 29 34 0.13207 16 Singlet-A 9.4644 131.00 0.0398 0.000 25 32 0.20753 25 34 0.11197 26 32 0.38606 27 32 -0.35637 27 34 -0.12930 28 34 -0.17441 29 33 -0.23921 17 Singlet-A 9.4772 130.82 0.0071 0.000 25 32 0.14174 26 34 -0.15809 27 32 -0.14083 27 33 -0.23675 27 34 -0.11101 28 33 0.10862 29 32 -0.14504 29 33 0.53350 18 Singlet-A 9.5140 130.32 0.0064 0.000 24 31 0.12271 25 32 0.26040 25 33 0.11083 26 32 0.22489 27 32 0.12774 27 33 0.12672 27 34 0.24018 28 32 0.27049 28 34 0.38055 29 34 0.12397 19 Singlet-A 9.5598 129.69 0.0022 0.000 26 32 -0.10630 26 33 -0.19830 29 32 -0.18439 29 33 -0.17319 29 34 0.58954 20 Singlet-A 9.5698 129.56 0.0363 0.000 24 31 0.51406 25 33 -0.15055 25 34 -0.22722 27 34 0.12690 28 33 -0.15979 28 34 -0.17089 29 32 -0.10142 29 33 0.10834 29 34 0.12763 PT1352.300S Fri Sep 30 02:56:01 2022 -19.13195 -19.12456 -19.12356 -19.12334 -19.12199 -19.11138 -1.02796 -1.01580 -1.01223 -1.01035 -1.00127 -0.99128 -0.54748 -0.53408 -0.53073 -0.52829 -0.52639 -0.51960 -0.42799 -0.42267 -0.40364 -0.39718 -0.39255 -0.37668 -0.33002 -0.32499 -0.32482 -0.32226 -0.32023 -0.31300 0.00885 0.05022 0.05760 0.05782 0.08634 0.10565 0.11617 0.12073 0.12275 0.14365 0.15190 0.15628 0.16505 0.16935 0.17373 0.18134 0.19178 0.20322 0.21239 0.22154 0.22950 0.23473 0.25140 0.25642 0.26174 0.26875 0.27757 0.28348 0.28731 0.31034 0.32273 0.36172 0.37091 0.38434 0.43808 0.46458 0.49560 0.51381 0.52031 0.52827 0.54452 0.56980 0.57566 0.59120 0.61143 0.61994 0.64025 0.65407 0.92267 0.92805 0.95286 0.96620 1.00177 1.00747 1.02035 1.02753 1.03615 1.04314 1.05189 1.06372 1.07278 1.07839 1.08133 1.08998 1.11027 1.11826 1.22309 1.23547 1.25175 1.27752 1.28493 1.29681 1.30127 1.30756 1.33004 1.34071 1.36912 1.39379 1.40795 1.41481 1.42846 1.46439 1.48179 1.53591 1.58116 1.58242 1.59796 1.62117 1.63481 1.68393 1.69627 1.71715 1.73961 1.76345 1.80816 1.81830 2.01663 2.02104 2.03466 2.04236 2.06174 2.24305 2.28379 2.29073 2.30991 2.32412 2.37884 2.42690 2.55143 2.56985 2.58614 2.59623 2.60868 2.68789 2.70192 2.71502 2.73042 2.75097 2.77976 2.82465 3.06535 3.07397 3.08188 3.09156 3.10161 3.11604 3.13174 3.13946 3.14987 3.16998 3.18178 3.20288 3.28686 3.29762 3.31774 3.32820 3.33594 3.35788 3.68443 3.69163 3.70589 3.71085 3.74159 3.75183 3.88361 3.89999 3.91246 3.91971 3.92766 3.94107 4.99046 4.99575 5.00115 5.01947 5.02779 5.05027 5.34238 5.37739 5.39806 5.40627 5.45674 5.46433 5.63674 5.64663 5.65759 5.67252 5.69031 5.73580 49.86952 49.87231 49.88892 49.90998 49.92734 49.95855 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 -0.746472 0.346596 0.409816 0.388003 0.320454 0.320998 -0.747627 0.420166 -0.720574 0.398447 0.319932 0.314716 -0.730441 0.403416 -0.788682 0.410294 -0.739064 0.420023 0.00000 -0.7057 5.2555 -2.2915 5.7766 -33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856 5.3964 -4.3550 -1.0415 -5.4210 -3.9920 -8.0856 -3.7825 46.9773 -23.5554 -2.8444 14.5992 28.6394 4.1938 -0.3670 -14.7949 -6.0972 -490.2951 -487.0267 -343.2096 -19.7891 -24.5093 -33.7821 -30.5943 -23.3427 -9.8395 -142.9113 -136.5577 -135.0209 -55.9916 -5.4598 -6.8821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779894 RMSD=1.334e-09 PG=C01 [X(H12O6)] 0 0.4879853307 -1.8033040834 -0.0564738236 0 0.841314403 -2.700895783 -0.0311797358 0 0.8547958652 -1.3318028867 0.728680267 0 -1.5067952627 0.5107120889 0.9738739919 0 -2.6097897449 -1.5860910406 0.8852416597 0 1.6917143651 -0.0801286987 -2.4807967501 0 0.1713052352 2.3339896757 -0.9699200667 0 0.3880786109 1.4986968843 -1.4443261535 0 1.1982845377 -0.217812654 2.0564911766 0 0.4439792337 0.3882986214 1.8608100354 0 -0.4729368569 2.7831603777 -1.5306392791 0 1.9917800092 0.2980871486 1.8665896465 0 -2.1704980345 -1.0466611998 0.2164001698 0 -1.2832274841 -1.4495328973 0.1064917798 0 -0.9993531761 1.2732736408 1.3209399435 0 -0.6306120288 1.7038350576 0.518929022 0 0.7733361144 -0.068578317 -2.184489704 0 0.7273411488 -0.7348960042 -1.4642082137 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:.488,-1.8033,-.0565;.8413,-2.7009,-.0312;.8548,-1.3318,.7287;-1.5068,.5107,.9739;-2.6098,-1.5861,.8852;1.6917,-.0801,-2.4808;.1713,2.334,-.9699;.3881,1.4987,-1.4443;1.1983,-.2178,2.0565;.444,.3883,1.8608;-.4729,2.7832,-1.5306;1.9918,.2981,1.8666;-2.1705,-1.0467,.2164;-1.2832,-1.4495,.1065;-.9994,1.2733,1.3209;-.6306,1.7038,.5189;.7733,-.0686,-2.1845;.7273,-.7349,-1.4642; 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 CONF44 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 30 294.1372240379 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) -0.0141600536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.986575 1.565881 0.000000 3.224196 4.103435 3.005344 0.000000 3.245030 3.740687 3.477431 2.370872 0.000000 3.208682 3.686763 3.545118 4.744924 5.665781 0.000000 4.248749 5.165290 4.097614 3.149396 5.152004 3.228368 0.000000 3.583201 4.454097 3.598821 3.227128 4.891832 2.294870 0.984767 0.000000 2.735494 3.263663 1.766930 3.003376 4.212534 4.566116 4.089688 3.982281 0.000000 2.912222 3.644259 2.099818 2.146430 3.765030 4.541565 3.445736 3.487124 0.987238 0.000000 4.912453 5.835281 4.878557 3.536308 5.430744 3.713077 0.964991 1.548756 4.966520 4.251826 0.000000 3.221089 3.730817 2.290003 3.616930 5.068295 4.374112 3.937615 3.869817 0.965324 1.550438 4.877662 0.000000 2.777499 3.445113 3.081581 1.854637 0.965044 4.808923 4.280210 3.972804 3.927037 3.405684 4.538876 4.675044 0.000000 1.813534 2.469522 2.229826 2.155202 1.544301 4.173680 4.193968 3.726977 3.387851 3.072214 4.610039 4.108259 0.980630 0.000000 3.684396 4.583700 3.251932 0.979516 3.310484 4.850438 2.782732 3.102012 2.755719 1.777034 3.269308 3.193055 2.823772 2.994853 0.000000 3.725906 4.676627 3.386079 1.548617 3.856805 4.192145 1.804671 2.221302 3.066218 2.164723 2.321753 3.266383 3.166702 3.246497 0.982128 0.000000 2.760281 3.401538 3.176308 3.938253 4.813693 0.965065 2.758614 1.775561 4.264830 4.084319 3.180115 4.246209 3.922637 3.374179 4.151028 3.524343 0.000000 1.783397 2.435511 2.276247 3.533716 4.169039 1.546670 3.157777 2.259299 3.589497 3.521024 3.717768 3.709457 3.364389 2.649564 3.843341 3.424073 0.982293 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:-1.07,1.5815,-.3311;-1.6226,2.3257,-.5994;-1.2126,.8677,-.9969;-.6478,-1.3429,.9592;-2.2635,-.1028,2.1726;2.0608,2.1913,-.68;2.3224,-.9569,-.0144;2.1297,.0081,.0238;-1.2988,-.6541,-1.8907;-.9158,-1.2042,-1.1659;2.8765,-1.1346,.7554;-.6383,-.6692,-2.5945;-1.3323,.0517,1.9722;-1.3344,.683,1.2219;-.2556,-1.9553,.303;.6783,-1.6613,.2254;1.659,1.7198,.0599;.6924,1.7459,-.1133; 1.5186781 1.3428570 1.1795010 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= 1.99D-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 -458.882718717331 -458.894379345619 -0.011660628288 -458.894434507915 -0.000055162296 -458.894445363633 -0.000010855718 -458.894451414492 -0.000006050858 -458.894451454827 -0.000000040335 -458.894451465147 -0.000000010320 -458.894451465361 -0.000000000214 -458.894451465 8 4.572493818718e+02 -1.673632196352e+03 4.633573671996e+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. PT433.500S Fri Sep 30 02:56:56 2022 -19.13162 -19.12440 -19.12327 -19.12317 -19.12174 -19.11116 -1.02701 -1.01476 -1.01115 -1.00920 -1.00020 -0.99009 -0.54640 -0.53299 -0.52955 -0.52719 -0.52521 -0.51844 -0.42802 -0.42284 -0.40390 -0.39731 -0.39284 -0.37701 -0.33019 -0.32524 -0.32509 -0.32258 -0.32044 -0.31319 0.00774 0.04844 0.05579 0.05620 0.08445 0.10410 0.11517 0.12017 0.12179 0.14251 0.15074 0.15501 0.16321 0.16817 0.17176 0.17916 0.18941 0.20077 0.20898 0.21731 0.22621 0.23038 0.24762 0.25232 0.25704 0.26377 0.27624 0.28182 0.28425 0.30320 0.31235 0.34925 0.35598 0.36367 0.42370 0.44861 0.47423 0.49165 0.49740 0.50650 0.51906 0.52880 0.54035 0.54725 0.54901 0.57323 0.58383 0.59276 0.59946 0.62657 0.63473 0.65291 0.66541 0.69234 0.69507 0.71818 0.72968 0.75361 0.76279 0.76957 0.80077 0.81924 0.82317 0.83109 0.84341 0.85663 0.87642 0.88215 0.88625 0.90345 0.91038 0.93948 0.94002 0.95414 0.95993 0.96628 0.96754 0.98707 1.00146 1.01562 1.02286 1.04702 1.05353 1.05445 1.06291 1.07366 1.08530 1.09698 1.10910 1.11622 1.12862 1.13703 1.14922 1.16183 1.19626 1.20276 1.22392 1.23600 1.24401 1.26118 1.28109 1.30730 1.31396 1.32891 1.34056 1.36280 1.38129 1.39287 1.41294 1.43117 1.49006 1.50681 1.52484 1.54182 1.54977 1.55832 1.57233 1.58851 1.59138 1.60487 1.61371 1.62949 1.69019 1.72003 1.78047 1.79899 1.84862 1.85377 1.89015 1.98811 2.02345 2.13947 2.18562 2.20274 2.21038 2.23281 2.28391 2.33758 2.69658 2.71445 2.73099 2.73955 2.75011 2.75904 2.76322 2.78331 2.81984 2.87036 2.88150 2.95327 3.09910 3.10629 3.10943 3.13760 3.14654 3.17372 3.20417 3.22693 3.25434 3.28041 3.28756 3.29262 3.32588 3.33245 3.33641 3.36414 3.38642 3.42410 3.43837 3.44577 3.45358 3.47304 3.47675 3.48764 3.51032 3.52837 3.53767 3.56288 3.58616 3.62541 3.76522 3.77900 3.79974 3.84571 3.86705 3.92473 4.00402 4.00926 4.02711 4.04426 4.05791 4.11585 4.13486 4.17485 4.18928 4.20230 4.23621 4.26360 4.30031 4.30574 4.33848 4.34512 4.36094 4.39613 4.62716 4.63410 4.64632 4.64908 4.65911 4.75239 4.81968 4.84429 4.86498 4.87062 4.87455 4.89666 5.01432 5.02507 5.04016 5.04292 5.06672 5.12689 5.15009 5.15316 5.17449 5.20204 5.20291 5.25554 5.26197 5.28216 5.28994 5.29379 5.31229 5.33686 5.34570 5.35125 5.36480 5.37674 5.39189 5.39738 5.41940 5.42338 5.44838 5.45409 5.45847 5.56579 5.58203 5.58450 5.58942 5.59988 5.60155 5.61452 5.63491 5.66953 5.67940 5.70720 5.72972 5.74497 5.78534 5.79151 5.82547 5.86171 5.89822 5.93013 6.92281 6.92771 6.95928 6.97309 6.98714 6.99983 7.01156 7.01695 7.02669 7.06835 7.09009 7.14981 14.35251 14.36351 14.37371 14.37936 14.38150 14.38651 14.39113 14.39606 14.40073 14.40739 14.41340 14.43250 14.45274 14.45592 14.46231 14.46896 14.48058 14.49608 14.66298 14.66664 14.67086 14.68376 14.68768 14.70672 15.05472 15.06244 15.06774 15.06854 15.07280 15.08245 49.99895 50.00384 50.00562 50.02326 50.06068 50.06205 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 -0.742300 0.303857 0.464948 0.424746 0.290433 0.299365 -0.788254 0.487715 -0.787415 0.484872 0.296773 0.288575 -0.763196 0.458537 -0.865077 0.456378 -0.787669 0.477712 -0.00000 -0.7029 5.0647 -2.2054 5.5685 -33.0813 -42.4682 -39.2758 -5.2424 -3.7613 -7.7988 5.1938 -4.1931 -1.0007 -5.2424 -3.7613 -7.7988 -3.8284 45.0443 -22.6108 -2.7569 13.9354 27.4264 3.9164 -0.4020 -14.3659 -5.6135 -489.4509 -481.8179 -339.1555 -19.0843 -22.7462 -33.1063 -29.9144 -22.4272 -9.7464 -141.3397 -134.9938 -135.0794 -54.5676 -5.3031 -6.1492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8944515 RMSD=8.908e-09 Dipole=1.3510282,-1.5699338,-0.7139836 Quadrupole=3.1624261,3.6734973,-6.8359234,-0.9092033,-3.1262854,-4.8485836 PG=C01 [X(H12O6)] 0 0.4879853307 -1.8033040834 -0.0564738236 0 0.841314403 -2.700895783 -0.0311797358 0 0.8547958652 -1.3318028867 0.728680267 0 -1.5067952627 0.5107120889 0.9738739919 0 -2.6097897449 -1.5860910406 0.8852416597 0 1.6917143651 -0.0801286987 -2.4807967501 0 0.1713052352 2.3339896757 -0.9699200667 0 0.3880786109 1.4986968843 -1.4443261535 0 1.1982845377 -0.217812654 2.0564911766 0 0.4439792337 0.3882986214 1.8608100354 0 -0.4729368569 2.7831603777 -1.5306392791 0 1.9917800092 0.2980871486 1.8665896465 0 -2.1704980345 -1.0466611998 0.2164001698 0 -1.2832274841 -1.4495328973 0.1064917798 0 -0.9993531761 1.2732736408 1.3209399435 0 -0.6306120288 1.7038350576 0.518929022 0 0.7733361144 -0.068578317 -2.184489704 0 0.7273411488 -0.7348960042 -1.4642082137