Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF11 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9085,-1.2256,.2125;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3042;-.5668,-1.7555,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1514,-.5506; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070878/Gau-113010.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070878/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #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 5H2O-solo/ CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9872 0.9622 1.6998 1.7028 1.7024 0.9871 0.9872 0.962 0.9618 0.9873 1.7013 0.9619 1.7033 0.9618 0.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 104.7008 106.2569 105.8801 106.8568 105.4384 104.7133 104.7419 107.7344 104.6595 104.6489 107.2288 105.2158 105.5171 106.9691 104.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 6 10 15 2 4 6 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0399 179.4818 180.1268 180.0504 180.4475 180.1063 179.1571 179.8739 179.7225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 24.4573 -87.1542 135.5239 23.9124 117.5298 -131.5327 -130.5962 -19.6587 91.8433 -19.6017 -157.1255 91.4295 118.0928 6.9937 -130.7701 118.1308 8.0026 -103.7449 -102.9916 145.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 206.5616654253 15 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= 170 RedAO= T EigKep= 5.09D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 67 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00001 0.00021 0.00035 0.00117 0.00163 0.00235 0.00276 0.00541 0.00818 0.01312 0.01401 0.01862 0.01920 0.02422 0.03068 0.03465 0.03683 0.04504 0.05259 0.06396 0.06758 0.07693 0.08474 0.09975 0.10518 0.14665 0.16367 0.27882 0.36251 0.41161 0.44705 0.49259 0.52116 0.52292 0.55428 0.56000 0.60973 -1.41583573e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86353 1.82366 3.31467 3.31399 3.32239 1.86343 1.86380 1.82369 1.82370 1.86355 3.31492 1.82380 3.31583 1.82355 1.86349 1.83821 1.88363 1.93410 1.86574 1.91114 1.83639 1.92154 1.89432 1.83745 1.83710 1.87825 1.93253 1.92330 1.89719 1.83677 3.09684 3.11291 3.10966 3.11299 3.11640 3.15472 3.17234 3.07183 3.12845 3.13143 0.55463 -1.48276 2.57035 0.53296 1.83936 -2.44806 -2.37638 -0.38061 1.58598 -0.47731 -2.72448 1.49542 2.02431 0.02609 -2.20039 2.08458 0.29264 -1.76653 -1.70101 2.52300 0.00005 -0.00008 -0.00001 0.00004 0.00000 -0.00013 -0.00006 0.00001 0.00004 0.00001 0.00004 -0.00006 -0.00001 0.00007 0.00002 -0.00003 -0.00001 -0.00000 -0.00006 -0.00002 0.00003 0.00008 -0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00006 -0.00006 -0.00003 0.00000 0.00007 0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00007 0.00005 0.00002 0.00003 0.00004 -0.00000 0.00001 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00003 1.86354 1.82366 3.31466 3.31397 3.32238 1.86344 1.86380 1.82369 1.82369 1.86355 3.31491 1.82380 3.31582 1.82355 1.86349 1.83821 1.88363 1.93411 1.86574 1.91113 1.83638 1.92154 1.89432 1.83745 1.83710 1.87825 1.93253 1.92330 1.89718 1.83678 3.09683 3.11291 3.10966 3.11300 3.11640 3.15471 3.17237 3.07182 3.12844 3.13144 0.55465 -1.48274 2.57037 0.53298 1.83937 -2.44805 -2.37637 -0.38060 1.58597 -0.47733 -2.72450 1.49539 2.02427 0.02606 -2.20042 2.08456 0.29267 -1.76650 -1.70098 2.52303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000040 0.000095 0.000024 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.438485e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9861 0.965 1.754 1.7537 1.7581 0.9861 0.9863 0.9651 0.9651 0.9861 1.7542 0.9651 1.7547 0.965 0.9861 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 105.3218 107.9238 110.816 106.8989 109.5002 105.2172 110.0959 108.5367 105.2783 105.2583 107.6159 110.7257 110.1972 108.7011 105.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 1 7 11 1 5 1 7 2 4 6 10 15 2 4 6 10 7 11 5 13 13 7 11 5 13 4 7 13 5 1 4 7 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.4358 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 178.3568 178.1704 178.361 178.5563 180.752 181.762 176.003 179.2471 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 31.7782 -84.9559 147.2704 30.5362 105.3874 -140.2636 -136.1564 -21.8074 90.87 -27.3479 -156.1009 85.6811 115.9844 1.495 -126.0728 119.4378 16.7673 -101.2147 -97.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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) -0.0100380626 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9085,-1.2256,.2126;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3043;-.5668,-1.7556,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1513,-.5506; 0.000000 0.987217 0.000000 0.962169 1.543524 0.000000 3.564373 3.549474 4.181933 0.000000 2.686946 3.109463 3.097046 1.702422 0.000000 1.699840 2.191714 2.170317 2.201705 0.987199 0.000000 2.690022 1.702834 3.083229 4.114198 4.293755 3.558446 0.000000 3.077488 2.158311 3.558358 4.700582 4.912912 4.135767 0.961831 0.000000 3.083611 3.465484 3.232633 2.166966 0.962042 1.543539 4.570606 5.313143 0.000000 3.133048 2.213251 3.659883 3.552077 4.107193 3.553726 0.987255 1.542859 4.411925 0.000000 4.306500 4.118052 4.972556 0.987124 2.689545 3.122532 4.325712 4.855516 3.087596 3.579301 0.000000 4.612071 4.479858 5.385653 1.542713 3.077739 3.490784 4.739090 5.111270 3.672468 4.001888 0.961918 0.000000 4.342598 3.595989 4.968751 3.128850 4.332773 4.144010 2.688502 3.076364 4.648456 1.701250 2.690451 3.084365 0.000000 4.881514 4.113052 5.376503 3.549813 4.748270 4.623351 3.087321 3.608180 4.884587 2.166729 3.080451 3.647801 0.961771 0.000000 4.130096 3.566924 4.797015 2.207220 3.584937 3.572471 3.123457 3.600133 3.935058 2.202020 1.703343 2.164883 0.987116 1.543112 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.2393,.269,-.2943;1.5787,.9839,-.1294;2.8903,.3716,.4067;-.6908,-1.7434,-.0304;.9691,-2.0482,.1929;1.4417,-1.1983,.0228;.4302,2.2113,.1424;.4777,2.7686,-.6401;1.0765,-2.2028,1.1363;-.4659,1.7991,.1015;-1.6537,-1.5674,-.1581;-1.8187,-1.7763,-1.0825;-2.0119,1.0921,.0348;-2.3942,1.2266,.907;-1.8797,.1163,-.033; 2.1265176 2.0959069 1.0855827 -19.12143 -19.12136 -19.12132 -19.12115 -19.12115 -1.02659 -1.01587 -1.01569 -0.99766 -0.99748 -0.53281 -0.53179 -0.53168 -0.52978 -0.52794 -0.43197 -0.42686 -0.39728 -0.39198 -0.37509 -0.32504 -0.32410 -0.32232 -0.32033 -0.31919 0.01265 0.05232 0.05326 0.08734 0.09281 0.11160 0.12775 0.13456 0.13655 0.14617 0.15405 0.17001 0.17511 0.18942 0.19478 0.19744 0.21498 0.22170 0.22924 0.24454 0.25981 0.26697 0.27993 0.30194 0.30316 0.32692 0.34773 0.36328 0.37078 0.41211 0.47488 0.49678 0.50151 0.53569 0.54539 0.57604 0.58441 0.61578 0.64856 0.64899 0.88442 0.93500 0.94119 0.96935 0.97182 0.98481 1.01441 1.01754 1.02417 1.02749 1.08714 1.09753 1.10326 1.10865 1.11789 1.21124 1.22860 1.25444 1.29314 1.29971 1.30526 1.31958 1.33112 1.35153 1.36887 1.40071 1.40862 1.42331 1.44428 1.46332 1.56987 1.60103 1.61402 1.62509 1.63332 1.70720 1.76031 1.76067 1.78507 1.80395 2.01406 2.02460 2.02991 2.03678 2.05472 2.28021 2.32691 2.33232 2.38186 2.38571 2.59137 2.60087 2.60955 2.64259 2.65307 2.71401 2.71905 2.78309 2.80105 2.80585 3.06977 3.08045 3.09902 3.10728 3.10829 3.11715 3.12275 3.16467 3.16698 3.18890 3.29542 3.29812 3.32339 3.33094 3.35755 3.62243 3.67352 3.70615 3.73658 3.75365 3.89350 3.90654 3.90959 3.92451 3.93783 4.98530 4.99043 4.99683 5.00498 5.01493 5.39626 5.39841 5.40924 5.41063 5.41234 5.66411 5.66822 5.67048 5.67516 5.68357 49.86690 49.87248 49.92028 49.92210 49.94410 1-A. 0.5813 0.9348 1.7832 2.0956 -33.9697 -37.1217 -28.6040 0.8345 5.0545 -2.9634 -0.7379 -3.8899 4.6278 0.8345 5.0545 -2.9634 16.3948 18.1199 2.9237 0.5307 5.8257 21.6965 -6.1381 -6.6390 -7.9116 -18.4896 -530.8636 -571.8370 -38.0650 3.4988 29.8665 11.1582 -49.7681 8.7227 -3.6417 -203.3093 -86.2025 -76.3035 26.4806 8.0899 -2.7296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; 0.000000 0.986139 0.000000 0.965038 1.551356 0.000000 3.617056 3.640014 4.348327 0.000000 2.738480 3.179232 3.231086 1.758132 0.000000 1.754046 2.261373 2.282773 2.252083 0.986281 0.000000 2.739139 1.753685 3.156448 4.217204 4.379144 3.647596 0.000000 3.204891 2.273708 3.655466 4.847247 5.078962 4.313077 0.965059 0.000000 3.171207 3.562356 3.435569 2.270486 0.965055 1.550402 4.673137 5.480568 0.000000 3.179322 2.268809 3.751043 3.659439 4.194670 3.642896 0.986149 1.550929 4.508518 0.000000 4.338988 4.191784 5.121143 0.986087 2.743663 3.168399 4.412794 4.968297 3.190311 3.677480 0.000000 4.641819 4.557917 5.504532 1.550718 3.158506 3.559323 4.843739 5.253607 3.787229 4.131642 0.965115 0.000000 4.395036 3.673013 5.089709 3.174839 4.378300 4.202530 2.740019 3.150438 4.686234 1.754182 2.740546 3.209635 0.000000 4.968069 4.232805 5.554006 3.600584 4.778276 4.677808 3.202233 3.720223 4.907115 2.275344 3.146469 3.773266 0.964979 0.000000 4.188360 3.652950 4.943511 2.257980 3.649747 3.644316 3.188325 3.688191 4.006184 2.271312 1.754663 2.282300 0.986116 1.550439 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0933,-.8793,-.328;1.9062,.0745,-.1613;2.8326,-1.0993,.252;-1.5011,-1.2039,-.0882;-.1711,-2.2893,.2912;.6629,-1.7948,.1108;1.4952,1.7566,.1161;1.8065,2.2995,-.6186;-.1604,-2.4665,1.2398;.5131,1.845,.1067;-2.2343,-.5702,-.2707;-2.4629,-.7066,-1.1984;-1.2377,1.9534,.1151;-1.55,2.2328,.9843;-1.611,1.0502,-.0165; 2.0353700 2.0288440 1.0548119 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 2.28698415e-01 3.67774391e-01 7.01575950e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000108903 -0.001786704 -0.001567061 -0.000022329 0.001454651 -0.000387357 0.002311352 -0.000836992 0.002316711 0.000764878 -0.001385530 0.000679748 -0.001762391 -0.001643605 -0.000883871 0.001572086 0.000042017 -0.000623353 0.001206041 -0.000157676 0.002057228 0.002187891 0.000909244 -0.003070910 -0.000357820 -0.000032463 0.003507732 -0.001531453 0.000686911 -0.000303057 -0.001129236 0.001908112 0.000940856 -0.001888984 -0.001447719 -0.002915555 0.000986226 0.000248284 -0.001983756 -0.000937960 0.003205237 0.001912661 -0.001289396 -0.001163765 0.000319982 0.003507732 0.001568566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395388513268 -382.395421073673 -0.000032560405 -382.395421308970 -0.000000235297 -382.395421379750 -0.000000070781 -382.395421397571 -0.000000017821 -382.395421397665 -0.000000000094 -382.395421397796 -0.000000000131 -382.395421398 7 3.810728071427e+02 -1.311210806771e+03 3.444568308088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16415.500S Sat Apr 22 02:29:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758812 0.437422 0.316093 0.455231 -0.771485 0.457235 -0.756444 0.315933 0.315581 0.442153 -0.771167 0.316314 -0.761364 0.315816 0.447494 0.00000 -19.12273 -19.12273 -19.12270 -19.12262 -19.12259 -1.02316 -1.01391 -1.01388 -0.99848 -0.99839 -0.53365 -0.53096 -0.53036 -0.53024 -0.52920 -0.42930 -0.42466 -0.39517 -0.39103 -0.37293 -0.32554 -0.32455 -0.32328 -0.32181 -0.32003 0.01184 0.05109 0.05161 0.08485 0.08995 0.11181 0.12677 0.13232 0.13404 0.14662 0.15388 0.16578 0.17227 0.18878 0.19283 0.19633 0.21160 0.21862 0.23137 0.24502 0.25171 0.26078 0.27677 0.28990 0.29026 0.32306 0.33387 0.34784 0.35855 0.39476 0.48252 0.49778 0.50600 0.52242 0.53820 0.58391 0.58815 0.60099 0.63615 0.63804 0.89365 0.94332 0.94971 0.97003 0.97360 0.98660 1.01239 1.01950 1.02224 1.02710 1.07904 1.08263 1.09026 1.09950 1.11514 1.22675 1.23453 1.25764 1.28514 1.29335 1.30067 1.30441 1.31428 1.33549 1.36477 1.36785 1.38789 1.40414 1.42104 1.44343 1.54987 1.59634 1.60586 1.61917 1.62685 1.70449 1.74397 1.75197 1.78328 1.79224 2.01619 2.02587 2.02907 2.03245 2.04964 2.26814 2.30006 2.30113 2.34541 2.35013 2.55688 2.56407 2.57492 2.58850 2.60013 2.69503 2.69949 2.73593 2.76243 2.76679 3.07219 3.08742 3.09408 3.10541 3.10623 3.11743 3.12273 3.15829 3.16149 3.18251 3.29012 3.29182 3.31660 3.32038 3.34464 3.63690 3.68566 3.69780 3.72533 3.73366 3.88347 3.89369 3.89923 3.90988 3.91832 4.97927 4.98618 4.99192 4.99566 5.00318 5.37467 5.38801 5.39015 5.40520 5.40719 5.65114 5.65423 5.65965 5.66153 5.66596 49.85843 49.86322 49.90635 49.90790 49.92556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757143 0.431941 0.320494 0.437075 -0.757226 0.442844 -0.748572 0.318579 0.317878 0.430700 -0.755558 0.318131 -0.750209 0.317243 0.433822 -0.00000 4.64379070e-01 2.47616095e-01 6.51129658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1803 0.6294 1.6550 2.1280 -31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505 0.1987 -4.1490 3.9503 -0.7894 2.2976 -4.7505 27.3365 16.0802 3.3933 8.1599 -1.4405 -1.7831 -11.5244 -3.1784 13.4161 -22.1101 -540.4900 -610.2375 -40.9910 -25.6180 41.6065 10.3951 -29.8825 7.0161 -7.7741 -176.8169 -88.2342 -75.8758 -7.4445 -28.4419 3.2016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954214 5.947E-9 5.944E-5 -0.1744058,-4.6383487,4.8127545,-0.5739334,1.3738478,-0.497734 C01 [X(H10O5)] 0.4943496 0.4096346 0.5373541 0.000070411 -0.000109792 -0.000018354 -0.000005730 0.000029787 0.000082596 -0.000092067 0.000024413 -0.000019574 -0.000020755 0.000147982 -0.000064231 0.000075067 -0.000096159 0.000007079 -0.000073642 0.000067237 0.000001899 0.000081035 -0.000040091 -0.000038708 -0.000042927 0.000053000 -0.000049254 -0.000029732 0.000022862 0.000001992 0.000018450 -0.000026041 0.000040181 0.000032040 -0.000148676 -0.000016639 0.000009467 0.000036968 0.000041183 0.000013525 0.000087207 -0.000056543 -0.000064941 0.000000985 0.000084724 0.000029800 -0.000049684 0.000003650 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF11 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; Optimization 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9861 0.965 1.754 1.7537 1.7581 0.9861 0.9863 0.9651 0.9651 0.9861 1.7542 0.9651 1.7547 0.965 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 105.3218 107.9238 110.816 106.8989 109.5002 105.2172 110.0959 108.5367 105.2783 105.2583 107.6159 110.7257 110.1972 108.7011 105.2394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 6 10 15 2 4 6 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3568 178.1704 178.361 178.5563 180.752 181.762 176.003 179.2471 179.4179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 31.7782 -84.9559 147.2704 30.5362 105.3874 -140.2636 -136.1564 -21.8074 90.87 -27.3479 -156.1009 85.6811 115.9844 1.495 -126.0728 119.4378 16.7673 -101.2147 -97.4607 144.5573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00007 0.00003 0.00142 0.00155 0.00290 0.00368 0.00438 0.00748 0.00783 0.00827 0.01075 0.01315 0.01459 0.01473 0.01517 0.01722 0.01786 0.01857 0.01916 0.01978 0.02028 0.02106 0.02158 0.02264 0.06390 0.06650 0.06698 0.06812 0.07013 0.43713 0.43769 0.45007 0.45526 0.45758 0.52669 0.52676 0.52698 0.52701 0.52732 Angle between NR and scaled steps= 9.25 degrees. Angle between quadratic step and forces= 71.47 degrees. 1 2 3 0.04947892 0.00143985 0.00000047 0.00106718 0.00025107 0.00025107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86353 1.82366 3.31467 3.31399 3.32239 1.86343 1.86380 1.82369 1.82370 1.86355 3.31492 1.82380 3.31583 1.82355 1.86349 1.83821 1.88363 1.93410 1.86574 1.91114 1.83639 1.92154 1.89432 1.83745 1.83710 1.87825 1.93253 1.92330 1.89719 1.83677 3.09684 3.11291 3.10966 3.11299 3.11640 3.15472 3.17234 3.07183 3.12845 3.13143 0.55463 -1.48276 2.57035 0.53296 1.83936 -2.44806 -2.37638 -0.38061 1.58598 -0.47731 -2.72448 1.49542 2.02431 0.02609 -2.20039 2.08458 0.29264 -1.76653 -1.70101 2.52300 0.00005 -0.00008 -0.00001 0.00004 0.00000 -0.00013 -0.00006 0.00001 0.00004 0.00001 0.00004 -0.00006 -0.00001 0.00007 0.00002 -0.00003 -0.00001 -0.00000 -0.00006 -0.00002 0.00003 0.00008 -0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00006 -0.00006 -0.00003 0.00000 0.00007 0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00007 0.00005 0.00002 0.00003 0.00004 -0.00000 0.00001 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00013 0.00113 0.00174 0.00455 -0.00047 -0.00011 0.00010 0.00004 -0.00025 0.00331 -0.00015 0.00072 0.00030 0.00007 -0.00101 -0.00012 -0.00804 -0.00961 -0.01912 -0.00035 0.01409 0.00461 -0.00054 0.00107 -0.00525 0.01114 0.00586 -0.01108 -0.00205 0.00354 0.00161 0.00669 0.00213 0.00293 -0.00456 0.01011 -0.00266 0.00437 0.00728 -0.00928 0.01631 -0.01435 0.01124 0.06736 0.07734 0.05625 0.06623 -0.03236 -0.04532 -0.04751 -0.06047 -0.10383 -0.09918 -0.08695 -0.08229 0.08221 0.08416 0.07681 0.07876 -0.00016 -0.00013 0.00122 0.00173 0.00462 -0.00040 -0.00001 0.00010 0.00004 -0.00035 0.00321 -0.00015 0.00066 0.00030 0.00001 -0.00097 -0.00037 -0.00793 -0.00976 -0.01914 -0.00054 0.01424 0.00386 -0.00040 0.00122 -0.00565 0.01128 0.00598 -0.01194 -0.00178 0.00309 0.00125 0.00651 0.00127 0.00212 -0.00458 0.01013 -0.00264 0.00439 0.00733 -0.00928 0.01634 -0.01436 0.01127 0.06740 0.07740 0.05629 0.06629 -0.03247 -0.04528 -0.04749 -0.06030 -0.10388 -0.09895 -0.08713 -0.08220 0.08209 0.08409 0.07684 0.07883 1.86338 1.82353 3.31589 3.31572 3.32701 1.86303 1.86379 1.82379 1.82373 1.86320 3.31813 1.82365 3.31650 1.82385 1.86350 1.83724 1.88326 1.92617 1.85598 1.89200 1.83584 1.93578 1.89818 1.83705 1.83833 1.87260 1.94381 1.92929 1.88525 1.83499 3.09993 3.11416 3.11617 3.11425 3.11851 3.15014 3.18248 3.06919 3.13284 3.13877 0.54535 -1.46642 2.55599 0.54422 1.90675 -2.37066 -2.32008 -0.31432 1.55352 -0.52259 -2.77197 1.43512 1.92043 -0.07286 -2.28752 2.00238 0.37473 -1.68244 -1.62417 2.60183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000040 0.202711 0.049615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.634602e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2880867447 15 15 15 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) -0.0096364464 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986139 0.000000 0.965038 1.551356 0.000000 3.617056 3.640014 4.348327 0.000000 2.738480 3.179232 3.231086 1.758132 0.000000 1.754046 2.261373 2.282773 2.252083 0.986281 0.000000 2.739139 1.753685 3.156448 4.217204 4.379144 3.647596 0.000000 3.204891 2.273708 3.655466 4.847247 5.078962 4.313077 0.965059 0.000000 3.171207 3.562356 3.435569 2.270486 0.965055 1.550402 4.673137 5.480568 0.000000 3.179322 2.268809 3.751043 3.659439 4.194670 3.642896 0.986149 1.550929 4.508518 0.000000 4.338988 4.191784 5.121143 0.986087 2.743663 3.168399 4.412794 4.968297 3.190311 3.677480 0.000000 4.641819 4.557917 5.504532 1.550718 3.158506 3.559323 4.843739 5.253607 3.787229 4.131642 0.965115 0.000000 4.395036 3.673013 5.089709 3.174839 4.378300 4.202530 2.740019 3.150438 4.686234 1.754182 2.740546 3.209635 0.000000 4.968069 4.232805 5.554006 3.600584 4.778276 4.677808 3.202233 3.720223 4.907115 2.275344 3.146469 3.773266 0.964979 0.000000 4.188360 3.652950 4.943511 2.257980 3.649747 3.644316 3.188325 3.688191 4.006184 2.271312 1.754663 2.282300 0.986116 1.550439 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0933,-.8793,-.328;1.9062,.0745,-.1613;2.8326,-1.0993,.252;-1.5011,-1.2039,-.0882;-.1711,-2.2893,.2912;.6629,-1.7948,.1108;1.4952,1.7566,.1161;1.8065,2.2995,-.6186;-.1604,-2.4665,1.2398;.5131,1.845,.1067;-2.2343,-.5702,-.2707;-2.4629,-.7066,-1.1984;-1.2377,1.9534,.1151;-1.55,2.2328,.9843;-1.611,1.0502,-.0165; 2.0353700 2.0288440 1.0548119 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= 170 RedAO= T EigKep= 6.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395421397792 -382.395421398 1 3.810728012771e+02 -1.311210804554e+03 3.444568344580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.54D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.21D-01 1.80D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.20D-03 1.48D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.87D-05 4.38D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.51D-08 1.69D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.68D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.29D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.207 -0.076 54.951 -0.101 -0.331 48.867 50.670 -0.093 50.140 0.076 -0.535 46.863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1769.500S Sat Apr 22 02:37:27 2023 -19.12273 -19.12273 -19.12269 -19.12262 -19.12259 -1.02316 -1.01391 -1.01388 -0.99848 -0.99839 -0.53365 -0.53096 -0.53036 -0.53024 -0.52920 -0.42930 -0.42466 -0.39517 -0.39103 -0.37293 -0.32554 -0.32455 -0.32328 -0.32181 -0.32003 0.01184 0.05109 0.05161 0.08485 0.08995 0.11181 0.12677 0.13232 0.13404 0.14662 0.15388 0.16578 0.17227 0.18878 0.19283 0.19633 0.21160 0.21862 0.23137 0.24502 0.25171 0.26078 0.27677 0.28990 0.29026 0.32306 0.33387 0.34784 0.35855 0.39476 0.48252 0.49778 0.50600 0.52242 0.53820 0.58391 0.58815 0.60099 0.63615 0.63804 0.89365 0.94332 0.94971 0.97003 0.97360 0.98660 1.01239 1.01950 1.02224 1.02710 1.07904 1.08263 1.09026 1.09950 1.11514 1.22675 1.23453 1.25764 1.28514 1.29335 1.30067 1.30441 1.31428 1.33549 1.36477 1.36785 1.38789 1.40414 1.42104 1.44343 1.54987 1.59634 1.60586 1.61917 1.62685 1.70449 1.74397 1.75197 1.78328 1.79224 2.01619 2.02587 2.02907 2.03245 2.04964 2.26814 2.30006 2.30113 2.34541 2.35013 2.55688 2.56407 2.57492 2.58850 2.60013 2.69503 2.69949 2.73593 2.76243 2.76679 3.07219 3.08742 3.09408 3.10541 3.10623 3.11743 3.12273 3.15829 3.16149 3.18251 3.29012 3.29182 3.31660 3.32038 3.34464 3.63690 3.68566 3.69780 3.72533 3.73366 3.88347 3.89369 3.89923 3.90988 3.91832 4.97927 4.98618 4.99192 4.99566 5.00318 5.37467 5.38801 5.39015 5.40520 5.40719 5.65114 5.65423 5.65965 5.66153 5.66596 49.85843 49.86322 49.90635 49.90790 49.92556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757142 0.431941 0.320494 0.437075 -0.757226 0.442844 -0.748572 0.318579 0.317878 0.430700 -0.755558 0.318131 -0.750208 0.317243 0.433822 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.004708 0.003496 0.000707 -0.000352 0.000857 0.00000 4.64379441e-01 2.47615972e-01 6.51129482e-01 5.52067349e+01 -7.56078657e-02 5.49514520e+01 -1.01406577e-01 -3.31058386e-01 4.88670325e+01 -22.6781 -13.6869 0.0007 0.0010 0.0012 11.1803 14.6415 15.3628 66.1601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4924 8.1464 66.1408 66.4565 177.6130 183.6687 213.8969 215.7758 219.2495 237.3344 263.9002 269.5773 272.3362 274.4941 413.3794 429.3607 446.8828 472.3540 496.5855 671.7875 706.9775 809.1585 820.0507 890.7566 1600.4662 1612.4380 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0.00782 0.99997 asymmetric 1 0.09768 0.09737 0.05062 2.03537 2.02884 1.05481 315151.3 11.72 95.16 95.62 255.55 264.26 307.75 310.45 315.45 341.47 379.69 387.86 391.83 394.94 594.76 617.75 642.96 679.61 714.48 966.55 1017.18 1164.20 1179.87 1281.60 2302.71 2319.94 2324.31 2345.96 2350.12 4752.63 4818.65 4821.22 4905.67 4908.02 5507.19 5507.81 5509.91 5510.58 5512.53 0.120035 0.132297 0.133241 0.081430 -382.275387 -382.263125 -382.262180 -382.313992 83.018 40.264 109.046 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.691 81.240 34.302 40.949 1 0.593 1.987 8.418 2 0.598 1.970 4.265 3 0.598 1.970 4.256 4 0.628 1.870 2.353 5 0.631 1.862 2.291 6 0.644 1.820 2.010 7 0.645 1.817 1.994 8 0.647 1.812 1.965 9 0.656 1.784 1.823 10 0.670 1.739 1.636 11 0.674 1.729 1.599 12 0.675 1.724 1.581 13 0.677 1.720 1.568 14 0.777 1.441 0.915 15 0.791 1.406 0.861 16 0.806 1.368 0.805 17 0.829 1.311 0.731 18 0.852 1.258 0.667 0.350751e-37 -37.455001 -86.243327 0.571630e+18 17.757115 40.887268 0.251110e-50 -50.600135 -116.511117 1 0.254358e+02 1.405446 3.236158 2 0.311982e+01 0.494130 1.137776 3 0.310488e+01 0.492044 1.132974 4 0.113176e+01 0.053753 0.123772 5 0.109215e+01 0.038283 0.088149 6 0.927098e+00 -0.032874 -0.075696 7 0.918318e+00 -0.037007 -0.085212 8 0.902468e+00 -0.044568 -0.102622 9 0.827177e+00 -0.082401 -0.189736 10 0.734583e+00 -0.133959 -0.308452 11 0.717059e+00 -0.144445 -0.332597 12 0.708794e+00 -0.149480 -0.344190 13 0.702440e+00 -0.153391 -0.353196 14 0.426905e+00 -0.369669 -0.851195 15 0.406011e+00 -0.391462 -0.901374 16 0.384710e+00 -0.414867 -0.955267 17 0.356383e+00 -0.448083 -1.031748 18 0.331968e+00 -0.478904 -1.102718 0.409242e+05 4.611981 10.619478 1 0.259407e+02 1.413982 3.255814 2 0.365963e+01 0.563438 1.297363 3 0.364488e+01 0.561683 1.293323 4 0.173729e+01 0.239871 0.552324 5 0.170116e+01 0.230746 0.531312 6 0.155333e+01 0.191265 0.440403 7 0.154561e+01 0.189101 0.435421 8 0.153172e+01 0.185180 0.426392 9 0.146655e+01 0.166297 0.382914 10 0.138860e+01 0.142578 0.328297 11 0.137417e+01 0.138041 0.317850 12 0.136740e+01 0.135897 0.312914 13 0.136222e+01 0.134247 0.309115 14 0.115746e+01 0.063504 0.146224 15 0.114408e+01 0.058458 0.134605 16 0.113087e+01 0.053414 0.122990 17 0.111401e+01 0.046889 0.107967 18 0.110017e+01 0.041459 0.095464 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.415848e+06 5.618934 12.938075 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1803 0.6294 1.6550 2.1280 -31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505 0.1987 -4.1490 3.9503 -0.7894 2.2976 -4.7505 27.3364 16.0801 3.3933 8.1598 -1.4405 -1.7831 -11.5244 -3.1784 13.4161 -22.1101 -540.4901 -610.2376 -40.9910 -25.6180 41.6065 10.3951 -29.8825 7.0161 -7.7741 -176.8169 -88.2342 -75.8758 -7.4445 -28.4419 3.2016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954214 3.258E-9 5.943E-5 0.1200348 0.1322969 -382.2631245 -382.2621803 -382.3139918 -0.1744076,-4.6383478,4.8127554,-0.5739327,1.3738489,-0.4977332 C01 [X(H10O5)] 0.4943499 0.4096344 0.5373541 -0.9955944 0.0237214 0.1958494 0.0477815 -1.0930424 0.1882921 0.1985954 0.1599612 -0.8483558 0.3744396 -0.1036433 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0.3508955 -1.1383456 -0.0954032 -0.1159663 -0.0764877 -1.0825884 0.0850823 -0.1092837 0.103607 -0.7171745 0.3615676 0.0224812 0.0785348 -0.0198825 0.385853 -0.0173391 0.061828 -0.0600126 0.3369367 0.5386171 0.283376 -0.0052652 0.3129462 0.9280486 -0.1086306 0.0122878 -0.0836299 0.3849977 55.1752229|-0.1415941|53.7931573|-0.0449318|-2.4437101|50.0568392 0.000070428 -0.000109761 -0.000018331 -0.000005719 0.000029735 0.000082611 -0.000092089 0.000024420 -0.000019603 -0.000020713 0.000147953 -0.000064202 0.000075042 -0.000096158 0.000007069 -0.000073624 0.000067241 0.000001889 0.000080996 -0.000040074 -0.000038762 -0.000042951 0.000053003 -0.000049213 -0.000029735 0.000022862 0.000002002 0.000018531 -0.000026047 0.000040185 0.000032012 -0.000148642 -0.000016617 0.000009457 0.000036951 0.000041142 0.000013484 0.000087182 -0.000056509 -0.000064944 0.000000966 0.000084703 0.000029828 -0.000049632 0.000003636 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2880867447 15 15 15 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) -0.0096364464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986139 0.000000 0.965038 1.551356 0.000000 3.617056 3.640014 4.348327 0.000000 2.738480 3.179232 3.231086 1.758132 0.000000 1.754046 2.261373 2.282773 2.252083 0.986281 0.000000 2.739139 1.753685 3.156448 4.217204 4.379144 3.647596 0.000000 3.204891 2.273708 3.655466 4.847247 5.078962 4.313077 0.965059 0.000000 3.171207 3.562356 3.435569 2.270486 0.965055 1.550402 4.673137 5.480568 0.000000 3.179322 2.268809 3.751043 3.659439 4.194670 3.642896 0.986149 1.550929 4.508518 0.000000 4.338988 4.191784 5.121143 0.986087 2.743663 3.168399 4.412794 4.968297 3.190311 3.677480 0.000000 4.641819 4.557917 5.504532 1.550718 3.158506 3.559323 4.843739 5.253607 3.787229 4.131642 0.965115 0.000000 4.395036 3.673013 5.089709 3.174839 4.378300 4.202530 2.740019 3.150438 4.686234 1.754182 2.740546 3.209635 0.000000 4.968069 4.232805 5.554006 3.600584 4.778276 4.677808 3.202233 3.720223 4.907115 2.275344 3.146469 3.773266 0.964979 0.000000 4.188360 3.652950 4.943511 2.257980 3.649747 3.644316 3.188325 3.688191 4.006184 2.271312 1.754663 2.282300 0.986116 1.550439 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0933,-.8793,-.328;1.9062,.0745,-.1613;2.8326,-1.0993,.252;-1.5011,-1.2039,-.0882;-.1711,-2.2893,.2912;.6629,-1.7948,.1108;1.4952,1.7566,.1161;1.8065,2.2995,-.6186;-.1604,-2.4665,1.2398;.5131,1.845,.1067;-2.2343,-.5702,-.2707;-2.4629,-.7066,-1.1984;-1.2377,1.9534,.1151;-1.55,2.2328,.9843;-1.611,1.0502,-.0165; 2.0353700 2.0288440 1.0548119 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= 170 RedAO= T EigKep= 6.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395421397793 -382.395421398 1 3.810728100781e+02 -1.311210807087e+03 3.444568281896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT56.900S Sat Apr 22 02:37:43 2023 -19.12273 -19.12273 -19.12270 -19.12262 -19.12259 -1.02316 -1.01391 -1.01388 -0.99848 -0.99839 -0.53365 -0.53096 -0.53036 -0.53024 -0.52920 -0.42930 -0.42466 -0.39517 -0.39103 -0.37293 -0.32554 -0.32455 -0.32328 -0.32181 -0.32003 0.01184 0.05109 0.05161 0.08485 0.08995 0.11181 0.12677 0.13232 0.13404 0.14662 0.15388 0.16578 0.17227 0.18878 0.19283 0.19633 0.21160 0.21862 0.23137 0.24502 0.25171 0.26078 0.27677 0.28990 0.29026 0.32306 0.33387 0.34784 0.35855 0.39476 0.48252 0.49778 0.50600 0.52242 0.53820 0.58391 0.58815 0.60099 0.63615 0.63804 0.89365 0.94332 0.94971 0.97003 0.97360 0.98660 1.01239 1.01950 1.02224 1.02710 1.07904 1.08263 1.09026 1.09950 1.11514 1.22675 1.23453 1.25764 1.28514 1.29335 1.30067 1.30441 1.31428 1.33549 1.36477 1.36785 1.38789 1.40414 1.42104 1.44343 1.54987 1.59634 1.60586 1.61917 1.62685 1.70449 1.74397 1.75197 1.78328 1.79224 2.01619 2.02587 2.02907 2.03245 2.04964 2.26814 2.30006 2.30113 2.34541 2.35013 2.55688 2.56407 2.57492 2.58850 2.60013 2.69503 2.69949 2.73593 2.76243 2.76679 3.07219 3.08742 3.09408 3.10541 3.10623 3.11742 3.12273 3.15829 3.16149 3.18251 3.29012 3.29182 3.31660 3.32038 3.34464 3.63690 3.68566 3.69780 3.72533 3.73366 3.88347 3.89369 3.89923 3.90988 3.91832 4.97927 4.98618 4.99192 4.99566 5.00318 5.37467 5.38801 5.39015 5.40520 5.40719 5.65114 5.65423 5.65965 5.66153 5.66596 49.85843 49.86322 49.90635 49.90790 49.92556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757143 0.431941 0.320494 0.437075 -0.757226 0.442844 -0.748572 0.318579 0.317878 0.430701 -0.755557 0.318131 -0.750209 0.317243 0.433822 -0.00000 1.1803 0.6294 1.6550 2.1280 -31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505 0.1987 -4.1490 3.9503 -0.7894 2.2976 -4.7505 27.3365 16.0802 3.3933 8.1599 -1.4404 -1.7831 -11.5244 -3.1784 13.4161 -22.1101 -540.4900 -610.2375 -40.9910 -25.6180 41.6065 10.3951 -29.8825 7.0161 -7.7741 -176.8169 -88.2342 -75.8758 -7.4445 -28.4419 3.2016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954214 RMSD=4.885e-09 Dipole=0.4943494,0.4096348,0.5373543 Quadrupole=-0.1744051,-4.6383493,4.8127545,-0.5739337,1.3738472,-0.497734 PG=C01 [X(H10O5)] 0 1.9058754301 -1.260704829 0.2022381363 0 1.8873155221 -0.3027591108 -0.0311419307 0 2.5895162604 -1.3453116333 0.8780902492 0 -1.6919558496 -0.8939760402 0.2671576314 0 -0.5765552465 -1.9335178304 1.1425211128 0 0.3329690605 -1.6891677089 0.8495893152 0 1.7750400011 1.392855584 -0.4643824966 0 2.1837151305 1.5427898765 -1.3256851488 0 -0.6061992474 -1.7183612946 2.0828191886 0 0.8237740772 1.6234369253 -0.5844441803 0 -2.3008028789 -0.2783159733 -0.2046844423 0 -2.5409089198 -0.7343320718 -1.0206774368 0 -0.8809058712 1.9999257571 -0.7561365957 0 -1.147713354 2.6470792173 -0.0919148062 0 -1.4055450788 1.1897647812 -0.5541029277 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.2880867447 15 15 15 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) -0.0096364464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986139 0.000000 0.965038 1.551356 0.000000 3.617056 3.640014 4.348327 0.000000 2.738480 3.179232 3.231086 1.758132 0.000000 1.754046 2.261373 2.282773 2.252083 0.986281 0.000000 2.739139 1.753685 3.156448 4.217204 4.379144 3.647596 0.000000 3.204891 2.273708 3.655466 4.847247 5.078962 4.313077 0.965059 0.000000 3.171207 3.562356 3.435569 2.270486 0.965055 1.550402 4.673137 5.480568 0.000000 3.179322 2.268809 3.751043 3.659439 4.194670 3.642896 0.986149 1.550929 4.508518 0.000000 4.338988 4.191784 5.121143 0.986087 2.743663 3.168399 4.412794 4.968297 3.190311 3.677480 0.000000 4.641819 4.557917 5.504532 1.550718 3.158506 3.559323 4.843739 5.253607 3.787229 4.131642 0.965115 0.000000 4.395036 3.673013 5.089709 3.174839 4.378300 4.202530 2.740019 3.150438 4.686234 1.754182 2.740546 3.209635 0.000000 4.968069 4.232805 5.554006 3.600584 4.778276 4.677808 3.202233 3.720223 4.907115 2.275344 3.146469 3.773266 0.964979 0.000000 4.188360 3.652950 4.943511 2.257980 3.649747 3.644316 3.188325 3.688191 4.006184 2.271312 1.754663 2.282300 0.986116 1.550439 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0933,-.8793,-.328;1.9062,.0745,-.1613;2.8326,-1.0993,.252;-1.5011,-1.2039,-.0882;-.1711,-2.2893,.2912;.6629,-1.7948,.1108;1.4952,1.7566,.1161;1.8065,2.2995,-.6186;-.1604,-2.4665,1.2398;.5131,1.845,.1067;-2.2343,-.5702,-.2707;-2.4629,-.7066,-1.1984;-1.2377,1.9534,.1151;-1.55,2.2328,.9843;-1.611,1.0502,-.0165; 2.0353700 2.0288440 1.0548119 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= 170 RedAO= T EigKep= 6.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395421397793 -382.395421398 1 3.810728100781e+02 -1.311210807087e+03 3.444568281896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 8.0321 154.36 0.0143 0.000 25 26 0.67621 -382.100248555 2 Singlet-A 8.0747 153.55 0.0238 0.000 21 28 -0.11114 24 26 0.67588 3 Singlet-A 8.1296 152.51 0.0791 0.000 23 26 0.66851 4 Singlet-A 8.1559 152.02 0.1580 0.000 22 26 0.67466 5 Singlet-A 8.1857 151.46 0.1609 0.000 21 26 0.66719 23 28 -0.10075 24 28 -0.11989 6 Singlet-A 9.1471 135.54 0.0211 0.000 21 27 -0.12635 22 27 0.15798 24 27 0.16770 25 26 -0.11094 25 27 0.57911 7 Singlet-A 9.2027 134.73 0.0122 0.000 20 26 -0.20857 21 28 0.32841 22 27 -0.16506 23 27 -0.17374 23 28 0.10897 24 26 0.11112 24 28 0.39865 25 27 0.13312 25 28 0.15359 8 Singlet-A 9.2133 134.57 0.0099 0.000 21 27 0.10516 21 28 0.10627 22 27 0.13376 23 29 0.10150 24 28 -0.26801 25 26 -0.11921 25 28 0.55038 9 Singlet-A 9.2208 134.46 0.0077 0.000 22 28 0.19347 22 29 0.11969 23 26 0.15234 23 27 0.39099 23 28 0.22612 24 27 -0.37333 25 27 0.14969 10 Singlet-A 9.2277 134.36 0.0195 0.000 20 26 0.18718 21 26 0.15377 21 27 -0.13844 22 26 0.10012 22 27 0.33332 22 28 -0.12939 23 28 0.40225 24 27 0.14041 24 28 0.15557 25 27 -0.13260 25 29 0.12848 11 Singlet-A 9.3324 132.85 0.0328 0.000 20 26 -0.10147 21 27 0.10570 22 28 0.22471 23 27 0.35465 24 27 0.47195 25 28 0.19840 12 Singlet-A 9.3594 132.47 0.0331 0.000 20 26 0.20034 21 27 -0.17781 21 28 -0.12905 22 28 -0.31397 23 27 0.20968 23 28 -0.28902 24 28 0.32710 25 28 0.22505 13 Singlet-A 9.3800 132.18 0.0189 0.000 20 26 0.13550 21 27 -0.21841 21 28 0.36444 22 27 -0.28164 22 28 -0.24250 23 27 0.18043 23 28 0.11372 24 27 0.16535 24 28 -0.24861 14 Singlet-A 9.3972 131.94 0.0051 0.000 21 28 0.38329 22 27 0.39882 23 27 0.13152 23 28 -0.31138 25 27 -0.11736 25 28 -0.16415 15 Singlet-A 9.4038 131.85 0.0051 0.000 21 27 0.51526 22 28 -0.36002 23 27 0.11600 23 28 0.15386 25 27 0.17946 25 28 -0.10742 16 Singlet-A 9.5594 129.70 0.0028 0.000 20 26 0.57098 21 27 0.22839 22 28 0.25282 17 Singlet-A 9.9374 124.76 0.0588 0.000 19 26 0.62690 20 27 -0.14784 20 28 0.14222 22 29 -0.11184 25 29 0.10949 18 Singlet-A 10.0117 123.84 0.0007 0.000 18 26 0.12689 19 26 -0.16887 22 27 -0.12571 22 29 -0.22446 23 29 0.22207 24 29 -0.26083 25 29 0.44881 19 Singlet-A 10.0359 123.54 0.0928 0.000 18 26 0.48400 20 27 -0.15361 20 28 -0.12805 21 29 -0.20906 23 29 0.22002 25 29 -0.20322 25 30 -0.16591 20 Singlet-A 10.0798 123.00 0.0061 0.000 18 26 0.13197 21 29 0.21488 21 30 0.11526 22 29 0.45517 23 27 -0.11811 23 30 -0.12135 24 29 -0.34646 PT1738.500S Sat Apr 22 02:44:59 2023 -19.12273 -19.12273 -19.12270 -19.12262 -19.12259 -1.02316 -1.01391 -1.01388 -0.99848 -0.99839 -0.53365 -0.53096 -0.53036 -0.53024 -0.52920 -0.42930 -0.42466 -0.39517 -0.39103 -0.37293 -0.32554 -0.32455 -0.32328 -0.32181 -0.32003 0.01184 0.05109 0.05161 0.08485 0.08995 0.11181 0.12677 0.13232 0.13404 0.14662 0.15388 0.16578 0.17227 0.18878 0.19283 0.19633 0.21160 0.21862 0.23137 0.24502 0.25171 0.26078 0.27677 0.28990 0.29026 0.32306 0.33387 0.34784 0.35855 0.39476 0.48252 0.49778 0.50600 0.52242 0.53820 0.58391 0.58815 0.60099 0.63615 0.63804 0.89365 0.94332 0.94971 0.97003 0.97360 0.98660 1.01239 1.01950 1.02224 1.02710 1.07904 1.08263 1.09026 1.09950 1.11514 1.22675 1.23453 1.25764 1.28514 1.29335 1.30067 1.30441 1.31428 1.33549 1.36477 1.36785 1.38789 1.40414 1.42104 1.44343 1.54987 1.59634 1.60586 1.61917 1.62685 1.70449 1.74397 1.75197 1.78328 1.79224 2.01619 2.02587 2.02907 2.03245 2.04964 2.26814 2.30006 2.30113 2.34541 2.35013 2.55688 2.56407 2.57492 2.58850 2.60013 2.69503 2.69949 2.73593 2.76243 2.76679 3.07219 3.08742 3.09408 3.10541 3.10623 3.11742 3.12273 3.15829 3.16149 3.18251 3.29012 3.29182 3.31660 3.32038 3.34464 3.63690 3.68566 3.69780 3.72533 3.73366 3.88347 3.89369 3.89923 3.90988 3.91832 4.97927 4.98618 4.99192 4.99566 5.00318 5.37467 5.38801 5.39015 5.40520 5.40719 5.65114 5.65423 5.65965 5.66153 5.66596 49.85843 49.86322 49.90635 49.90790 49.92556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757143 0.431941 0.320494 0.437075 -0.757226 0.442844 -0.748572 0.318579 0.317878 0.430701 -0.755557 0.318131 -0.750209 0.317243 0.433822 -0.00000 1.1803 0.6294 1.6550 2.1280 -31.8891 -36.2368 -28.1374 -0.7894 2.2976 -4.7505 0.1987 -4.1490 3.9503 -0.7894 2.2976 -4.7505 27.3365 16.0802 3.3933 8.1599 -1.4404 -1.7831 -11.5244 -3.1784 13.4161 -22.1101 -540.4900 -610.2375 -40.9910 -25.6180 41.6065 10.3951 -29.8825 7.0161 -7.7741 -176.8169 -88.2342 -75.8758 -7.4445 -28.4419 3.2016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954214 RMSD=4.885e-09 PG=C01 [X(H10O5)] 0 1.9058754301 -1.260704829 0.2022381363 0 1.8873155221 -0.3027591108 -0.0311419307 0 2.5895162604 -1.3453116333 0.8780902492 0 -1.6919558496 -0.8939760402 0.2671576314 0 -0.5765552465 -1.9335178304 1.1425211128 0 0.3329690605 -1.6891677089 0.8495893152 0 1.7750400011 1.392855584 -0.4643824966 0 2.1837151305 1.5427898765 -1.3256851488 0 -0.6061992474 -1.7183612946 2.0828191886 0 0.8237740772 1.6234369253 -0.5844441803 0 -2.3008028789 -0.2783159733 -0.2046844423 0 -2.5409089198 -0.7343320718 -1.0206774368 0 -0.8809058712 1.9999257571 -0.7561365957 0 -1.147713354 2.6470792173 -0.0919148062 0 -1.4055450788 1.1897647812 -0.5541029277 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9059,-1.2607,.2022;1.8873,-.3028,-.0311;2.5895,-1.3453,.8781;-1.692,-.894,.2672;-.5766,-1.9335,1.1425;.333,-1.6892,.8496;1.775,1.3929,-.4644;2.1837,1.5428,-1.3257;-.6062,-1.7184,2.0828;.8238,1.6234,-.5844;-2.3008,-.2783,-.2047;-2.5409,-.7343,-1.0207;-.8809,1.9999,-.7561;-1.1477,2.6471,-.0919;-1.4055,1.1898,-.5541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.2880867447 15 15 15 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) -0.0096364464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986139 0.000000 0.965038 1.551356 0.000000 3.617056 3.640014 4.348327 0.000000 2.738480 3.179232 3.231086 1.758132 0.000000 1.754046 2.261373 2.282773 2.252083 0.986281 0.000000 2.739139 1.753685 3.156448 4.217204 4.379144 3.647596 0.000000 3.204891 2.273708 3.655466 4.847247 5.078962 4.313077 0.965059 0.000000 3.171207 3.562356 3.435569 2.270486 0.965055 1.550402 4.673137 5.480568 0.000000 3.179322 2.268809 3.751043 3.659439 4.194670 3.642896 0.986149 1.550929 4.508518 0.000000 4.338988 4.191784 5.121143 0.986087 2.743663 3.168399 4.412794 4.968297 3.190311 3.677480 0.000000 4.641819 4.557917 5.504532 1.550718 3.158506 3.559323 4.843739 5.253607 3.787229 4.131642 0.965115 0.000000 4.395036 3.673013 5.089709 3.174839 4.378300 4.202530 2.740019 3.150438 4.686234 1.754182 2.740546 3.209635 0.000000 4.968069 4.232805 5.554006 3.600584 4.778276 4.677808 3.202233 3.720223 4.907115 2.275344 3.146469 3.773266 0.964979 0.000000 4.188360 3.652950 4.943511 2.257980 3.649747 3.644316 3.188325 3.688191 4.006184 2.271312 1.754663 2.282300 0.986116 1.550439 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0933,-.8793,-.328;1.9062,.0745,-.1613;2.8326,-1.0993,.252;-1.5011,-1.2039,-.0882;-.1711,-2.2893,.2912;.6629,-1.7948,.1108;1.4952,1.7566,.1161;1.8065,2.2995,-.6186;-.1604,-2.4665,1.2398;.5131,1.845,.1067;-2.2343,-.5702,-.2707;-2.4629,-.7066,-1.1984;-1.2377,1.9534,.1151;-1.55,2.2328,.9843;-1.611,1.0502,-.0165; 2.0353700 2.0288440 1.0548119 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= 285 RedAO= T EigKep= 4.89D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399373869257 -382.408884218981 -0.009510349725 -382.408927299485 -0.000043080503 -382.408935919904 -0.000008620419 -382.408940906007 -0.000004986103 -382.408940940873 -0.000000034865 -382.408940940969 -0.000000000097 -382.408940940977 -0.000000000008 -382.408940941 8 3.810425602348e+02 -1.311280833942e+03 3.445435853449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT405.500S Sat Apr 22 02:47:06 2023 -19.12251 -19.12249 -19.12248 -19.12241 -19.12239 -1.02220 -1.01292 -1.01289 -0.99742 -0.99733 -0.53255 -0.52987 -0.52930 -0.52915 -0.52812 -0.42941 -0.42476 -0.39541 -0.39125 -0.37333 -0.32582 -0.32482 -0.32363 -0.32201 -0.32035 0.01057 0.04951 0.05023 0.08239 0.08822 0.11090 0.12608 0.13116 0.13287 0.14561 0.15269 0.16430 0.17116 0.18666 0.19000 0.19392 0.20964 0.21656 0.22815 0.24222 0.24957 0.25750 0.27167 0.28763 0.28803 0.31511 0.32549 0.33835 0.34862 0.37935 0.46148 0.48194 0.48812 0.50014 0.51752 0.53207 0.55204 0.56099 0.57592 0.58032 0.59679 0.60846 0.61593 0.65307 0.66636 0.69557 0.70459 0.72038 0.74532 0.78357 0.78992 0.79695 0.80683 0.82423 0.83803 0.84245 0.85453 0.86217 0.87408 0.88595 0.92343 0.92949 0.94002 0.94890 0.95679 1.00268 1.02048 1.02724 1.03075 1.03363 1.05771 1.06819 1.08390 1.09118 1.10849 1.12634 1.13709 1.13949 1.15482 1.16095 1.18622 1.20292 1.21313 1.23628 1.25608 1.27003 1.29027 1.31189 1.32609 1.33327 1.36428 1.37987 1.48241 1.51252 1.52211 1.53540 1.55218 1.56385 1.58119 1.58347 1.59359 1.60945 1.62858 1.65356 1.76207 1.81157 1.83591 1.84886 1.89519 1.91680 2.19279 2.20057 2.23248 2.23445 2.23712 2.65801 2.69581 2.70006 2.74002 2.75340 2.76399 2.79817 2.81789 2.82432 2.86845 3.03644 3.10333 3.12069 3.13752 3.14990 3.16276 3.17875 3.19658 3.25699 3.28016 3.28321 3.30587 3.31716 3.37669 3.38346 3.39924 3.42510 3.44005 3.45379 3.46397 3.49324 3.50536 3.56276 3.56816 3.60854 3.77304 3.78767 3.78944 3.80103 3.81081 3.99714 4.01095 4.01867 4.02205 4.03527 4.14380 4.15753 4.21557 4.22993 4.26318 4.28909 4.28962 4.29583 4.31953 4.33361 4.61885 4.62362 4.63593 4.64909 4.66451 4.81652 4.82735 4.84407 4.85653 4.86550 5.04614 5.05481 5.08783 5.09028 5.10068 5.12709 5.13025 5.13373 5.14474 5.16809 5.26629 5.27781 5.27813 5.28018 5.28828 5.35285 5.35970 5.37352 5.41462 5.42315 5.43132 5.44962 5.45405 5.46266 5.46637 5.57614 5.57790 5.58045 5.58184 5.58540 5.63919 5.66950 5.67572 5.69102 5.70037 5.77301 5.78842 5.78886 5.89835 5.91016 6.90440 6.91059 6.97665 6.98097 6.98959 6.99252 7.00518 7.04400 7.04665 7.09907 14.38402 14.38698 14.38731 14.38917 14.38987 14.39637 14.40100 14.40216 14.40680 14.41192 14.42778 14.43562 14.43860 14.45035 14.45291 14.65719 14.65749 14.66112 14.66773 14.66963 15.05898 15.06064 15.06243 15.06425 15.06716 49.99691 50.00315 50.00554 50.00725 50.01120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.798688 0.499102 0.298294 0.502600 -0.799649 0.504443 -0.798784 0.299176 0.296076 0.499831 -0.800475 0.297733 -0.798504 0.297890 0.500956 -0.00000 1.1184 0.5979 1.5681 2.0168 -31.5621 -35.7351 -28.0011 -0.7489 2.1999 -4.5367 0.2040 -3.9690 3.7650 -0.7489 2.1999 -4.5367 26.4047 15.4953 3.2753 7.8527 -1.3987 -1.6654 -11.2338 -3.0898 12.8040 -21.3071 -537.4106 -604.8940 -40.4704 -24.8678 40.7387 10.2291 -29.0088 6.8017 -7.4578 -175.9574 -87.4812 -75.3697 -7.0047 -28.0786 3.1149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089409 RMSD=8.847e-09 Dipole=0.4685354,0.3886947,0.5089034 Quadrupole=-0.1552289,-4.435845,4.5910739,-0.5456885,1.3156897,-0.4757348 PG=C01 [X(H10O5)] 0 1.9058754301 -1.260704829 0.2022381363 0 1.8873155221 -0.3027591108 -0.0311419307 0 2.5895162604 -1.3453116333 0.8780902492 0 -1.6919558496 -0.8939760402 0.2671576314 0 -0.5765552465 -1.9335178304 1.1425211128 0 0.3329690605 -1.6891677089 0.8495893152 0 1.7750400011 1.392855584 -0.4643824966 0 2.1837151305 1.5427898765 -1.3256851488 0 -0.6061992474 -1.7183612946 2.0828191886 0 0.8237740772 1.6234369253 -0.5844441803 0 -2.3008028789 -0.2783159733 -0.2046844423 0 -2.5409089198 -0.7343320718 -1.0206774368 0 -0.8809058712 1.9999257571 -0.7561365957 0 -1.147713354 2.6470792173 -0.0919148062 0 -1.4055450788 1.1897647812 -0.5541029277