Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-solo CONF4 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:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212921/Gau-32534.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212921/" 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 CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 18 10 11 12 14 16 17 18 0.9846 0.9618 1.7233 1.7428 0.9621 0.9841 1.7479 0.9625 0.9619 0.9848 1.734 0.9622 1.7324 0.9855 0.9627 0.9849 1.7362 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 2 2 5 4 4 5 6 6 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 12 12 11 18 18 11 12 12 5 14 14 5 16 16 16 18 18 104.9169 99.3888 107.7799 105.0191 107.95 100.1422 104.4294 104.437 96.8379 99.0281 100.6963 104.1056 103.5327 104.4601 94.7587 101.2341 104.0641 101.8753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 15 7 1 13 7 1 15 7 2 5 11 12 16 18 2 5 11 12 16 18 13 15 9 9 17 17 13 15 9 9 17 17 6 7 2 14 1 1 6 7 2 14 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7933 174.0343 173.1208 173.5957 176.441 176.8075 185.5026 182.4111 176.265 175.6725 180.6419 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 3 3 3 3 12 12 8 8 18 18 8 8 11 11 2 2 14 14 4 4 5 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 10 11 10 11 5 14 5 14 10 12 10 12 6 16 6 16 4 16 4 16 6 18 6 18 -63.7668 41.7443 44.9407 150.4518 132.4105 -121.5949 -116.4396 -10.445 -101.2943 152.3703 147.2268 40.8914 -116.3579 139.4526 -6.8452 -111.0346 -58.1892 47.237 -160.3158 -54.8896 36.5683 142.9027 -67.4587 38.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 294.4985327224 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= 3.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 47 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00120 0.00208 0.00409 0.00468 0.00647 0.00709 0.01047 0.01229 0.01317 0.01511 0.01776 0.01903 0.02101 0.02646 0.03053 0.03664 0.04427 0.04805 0.05183 0.05463 0.05766 0.06056 0.06567 0.06853 0.07464 0.07770 0.07828 0.08029 0.08882 0.09725 0.10328 0.11154 0.12554 0.14307 0.25035 0.47521 0.49095 0.50063 0.50781 0.51209 0.52054 0.54874 0.55203 0.55267 0.55524 0.56389 0.56979 -7.08945275e-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 1.86525 1.82371 3.36859 3.34298 1.82362 1.85279 3.47323 1.82371 1.82333 1.86396 3.38042 1.82397 3.33648 1.86172 1.84777 1.86009 3.37235 1.85620 1.83861 1.73649 1.93776 1.85941 2.10249 1.98311 1.92476 1.83636 1.72064 1.83714 1.69905 1.81127 1.90429 1.83536 1.63619 1.94337 1.83756 1.80526 3.02049 2.97358 2.96090 2.99697 3.07277 3.06984 3.06466 3.14325 3.22578 3.06910 2.99223 3.27188 -1.91756 0.05217 0.00068 1.97041 2.47239 -1.96740 -1.81929 0.02411 -0.45000 -2.35036 -2.86628 1.51655 -1.83232 2.42148 0.44869 -1.58070 -0.24717 1.60836 -1.98956 -0.13403 -0.13037 1.82835 -2.04629 -0.08757 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00046 -0.00033 -0.00001 0.00004 -0.00027 -0.00001 -0.00001 0.00007 0.00014 -0.00001 -0.00081 -0.00003 0.00001 0.00001 -0.00018 -0.00005 0.00003 0.00012 0.00006 0.00000 0.00043 0.00018 0.00020 0.00007 -0.00017 0.00007 0.00032 -0.00009 0.00000 -0.00005 -0.00032 0.00007 -0.00005 0.00002 0.00011 -0.00002 0.00016 -0.00001 0.00013 -0.00018 -0.00050 -0.00011 -0.00026 -0.00015 0.00031 -0.00012 -0.00026 -0.00008 -0.00014 0.00003 -0.00036 -0.00035 -0.00035 -0.00034 0.00085 0.00080 0.00005 0.00000 -0.00090 -0.00091 -0.00022 -0.00023 0.00030 0.00013 -0.00003 -0.00020 0.00025 0.00024 0.00032 0.00031 -0.00002 -0.00001 -0.00006 0.00006 -0.00000 -0.00001 -0.00004 -0.00000 -0.00000 0.00002 -0.00006 -0.00001 -0.00014 -0.00001 -0.00001 -0.00001 0.00010 0.00001 0.00002 0.00007 -0.00008 0.00004 -0.00021 0.00025 0.00012 -0.00001 0.00013 0.00014 0.00013 0.00007 -0.00014 0.00002 -0.00000 -0.00008 -0.00006 0.00007 -0.00042 0.00009 0.00002 0.00008 -0.00006 0.00003 -0.00012 -0.00012 0.00010 -0.00031 -0.00011 -0.00007 -0.00004 0.00020 0.00005 0.00028 -0.00010 -0.00001 -0.00018 -0.00010 0.00002 -0.00008 0.00006 -0.00003 0.00001 0.00008 0.00011 0.00018 0.00013 0.00015 -0.00009 -0.00007 0.00004 -0.00003 0.00020 0.00014 -0.00003 -0.00001 0.00041 -0.00027 -0.00001 0.00003 -0.00032 -0.00001 -0.00001 0.00009 0.00008 -0.00002 -0.00094 -0.00004 0.00000 -0.00001 -0.00008 -0.00004 0.00005 0.00018 -0.00002 0.00005 0.00022 0.00044 0.00032 0.00006 -0.00004 0.00021 0.00045 -0.00002 -0.00014 -0.00003 -0.00032 -0.00001 -0.00010 0.00009 -0.00031 0.00008 0.00018 0.00006 0.00008 -0.00015 -0.00062 -0.00023 -0.00016 -0.00046 0.00020 -0.00019 -0.00029 0.00012 -0.00010 0.00032 -0.00046 -0.00036 -0.00053 -0.00043 0.00086 0.00072 0.00012 -0.00003 -0.00089 -0.00084 -0.00010 -0.00005 0.00044 0.00028 -0.00012 -0.00027 0.00029 0.00022 0.00052 0.00045 1.86522 1.82370 3.36899 3.34271 1.82361 1.85281 3.47291 1.82370 1.82331 1.86405 3.38050 1.82395 3.33554 1.86168 1.84777 1.86008 3.37227 1.85616 1.83866 1.73667 1.93774 1.85946 2.10271 1.98355 1.92508 1.83642 1.72059 1.83735 1.69950 1.81125 1.90415 1.83533 1.63587 1.94336 1.83746 1.80535 3.02018 2.97366 2.96108 2.99703 3.07285 3.06969 3.06404 3.14302 3.22562 3.06864 2.99244 3.27169 -1.91786 0.05229 0.00058 1.97073 2.47193 -1.96776 -1.81982 0.02368 -0.44914 -2.34964 -2.86617 1.51652 -1.83321 2.42065 0.44858 -1.58074 -0.24673 1.60864 -1.98968 -0.13431 -0.13008 1.82856 -2.04577 -0.08713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001115 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.435649e-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 2 4 5 5 6 7 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 18 10 11 12 14 16 17 18 0.987 0.9651 1.7826 1.769 0.965 0.9805 1.838 0.9651 0.9649 0.9864 1.7888 0.9652 1.7656 0.9852 0.9778 0.9843 1.7846 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 10 10 11 2 2 5 4 4 5 6 6 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 12 12 11 18 18 11 12 12 5 14 14 5 16 16 16 18 18 105.3445 99.4933 111.0255 106.5366 120.4639 113.624 110.2806 105.2154 98.5852 105.2602 97.3484 103.7783 109.1078 105.1585 93.7468 111.3468 105.2845 103.4339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 15 7 1 13 7 1 15 2 5 11 12 16 18 2 5 11 12 16 13 15 9 9 17 17 13 15 9 9 17 6 7 2 14 1 1 6 7 2 14 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3739 169.6473 171.7137 176.0569 175.8888 175.592 180.095 184.8236 175.8463 171.4424 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 3 3 3 3 12 12 8 8 18 18 8 8 11 11 2 2 14 14 4 4 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 10 11 10 11 5 14 5 14 10 12 10 12 6 16 6 16 4 16 4 16 6 18 6 -109.8684 2.9893 0.0387 112.8964 141.6574 -112.7236 -104.2374 1.3816 -25.7834 -134.6655 -164.2259 86.8919 -104.9841 138.7407 25.7078 -90.5673 -14.1616 92.1523 -113.9935 -7.6796 -7.4694 104.7566 -117.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0145709524 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:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; 0.000000 0.984572 0.000000 0.961807 1.543369 0.000000 3.964275 3.429411 4.564575 0.000000 3.036953 2.131673 3.602497 2.183577 0.000000 2.830774 2.928862 3.756949 3.198020 3.314395 0.000000 3.819410 3.502678 4.643455 4.839799 3.540047 3.069413 0.000000 4.642529 4.418484 5.468974 5.609835 4.455378 3.598185 0.961883 0.000000 2.703090 2.987693 3.163664 5.862323 4.477082 3.648600 2.713271 3.151355 0.000000 3.095375 3.233915 3.355347 6.323114 4.681843 4.455715 3.110106 3.567681 0.962163 0.000000 3.260482 3.120894 4.011854 5.134108 3.740826 3.081470 0.984762 1.544637 1.732416 2.181225 0.000000 1.723287 2.119593 2.215185 5.143762 3.862433 3.161465 2.959176 3.600338 0.985525 1.539428 2.092625 0.000000 2.725727 1.742762 3.145315 3.094487 0.984143 3.724013 3.473903 4.426740 3.996297 4.029799 3.486075 3.402780 0.000000 3.034469 2.141688 3.560170 3.662540 1.535301 3.739620 2.720544 3.646173 3.572771 3.555392 2.808254 3.198529 0.962710 0.000000 4.005908 3.356802 4.705803 0.962121 1.747938 3.036437 4.125754 4.870579 5.509092 5.939566 4.550062 4.909512 2.726657 3.085988 0.000000 3.675447 3.183358 4.501533 1.539133 2.076280 2.142891 3.492771 4.171342 4.918516 5.466185 3.913911 4.381809 2.934316 3.106779 0.984895 0.000000 3.519383 3.392862 4.470586 3.115195 3.226519 0.962462 2.717857 3.166203 4.028475 4.780707 3.035195 3.687362 3.757123 3.636398 2.715556 1.736243 0.000000 3.426797 3.214143 4.380802 3.619949 3.105668 1.535414 1.734032 2.227141 3.387084 4.071064 2.139629 3.215761 3.447452 3.094372 3.041752 2.165370 0.985076 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:-.6946,-1.6365,-1.001;-.1458,-1.5848,-.1852;-.9917,-2.5504,-1.0421;3.1105,-.596,-.609;1.5607,-.9067,.8974;.4717,.8477,-1.6952;-.8886,1.6489,.9371;-1.2743,2.5297,.9636;-2.7077,-.0482,-.1457;-3.0954,-.5166,.6001;-1.5989,1.0701,.5761;-2.0316,-.6705,-.502;.7831,-1.3775,1.2747;.2779,-.6838,1.711;2.7969,.0103,.069;2.1615,.5977,-.4013;.875,1.511,-1.1262;.2422,1.6001,-.3765; 1.9214629 1.2381688 1.0165204 -19.12349 -19.12260 -19.12248 -19.12247 -19.12188 -19.12150 -1.02823 -1.01946 -1.01851 -1.00472 -1.00407 -0.99588 -0.53789 -0.53234 -0.53209 -0.52754 -0.52718 -0.52697 -0.43053 -0.41557 -0.41152 -0.39860 -0.39599 -0.38216 -0.32760 -0.32420 -0.32328 -0.32110 -0.32019 -0.31753 0.00699 0.04734 0.05725 0.06287 0.08505 0.09892 0.11420 0.11922 0.12999 0.14540 0.15123 0.15738 0.16328 0.17332 0.17787 0.18443 0.18690 0.20297 0.21260 0.21399 0.22517 0.24101 0.24355 0.25008 0.25195 0.26790 0.28219 0.29075 0.29855 0.32725 0.33933 0.38361 0.39230 0.40085 0.42965 0.47438 0.49675 0.50700 0.52753 0.53703 0.54690 0.55216 0.57246 0.59660 0.60431 0.62533 0.65197 0.67870 0.89065 0.93620 0.95248 0.96474 0.96872 0.98445 0.99854 1.01725 1.02540 1.05003 1.06317 1.07791 1.08143 1.08843 1.09571 1.10609 1.11059 1.13239 1.19505 1.23486 1.24507 1.26463 1.27248 1.29977 1.31566 1.32969 1.34503 1.36174 1.37618 1.41572 1.42301 1.43399 1.46153 1.47495 1.50259 1.50558 1.59568 1.59751 1.61634 1.63789 1.64037 1.67738 1.70077 1.73154 1.73894 1.76637 1.77858 1.82892 2.01601 2.02545 2.02756 2.05066 2.05835 2.06944 2.29864 2.30960 2.32153 2.38710 2.40991 2.43863 2.59100 2.62978 2.64240 2.65678 2.67900 2.68572 2.72616 2.75341 2.76437 2.76792 2.78953 2.82287 3.06584 3.07404 3.08625 3.08733 3.10096 3.11819 3.12196 3.14156 3.15394 3.15528 3.17438 3.19815 3.28758 3.30418 3.31732 3.34246 3.34727 3.36146 3.69239 3.70450 3.70602 3.72901 3.73119 3.74230 3.89144 3.90416 3.90988 3.92632 3.94321 3.94919 4.98633 5.00344 5.01667 5.01770 5.03567 5.06105 5.37869 5.39295 5.40520 5.42196 5.44125 5.46051 5.65867 5.67005 5.67627 5.68255 5.69357 5.69807 49.87468 49.88446 49.89854 49.92533 49.93423 49.96199 1-A. -3.5882 -2.3589 -0.1819 4.2980 -44.2557 -36.4808 -43.5419 -1.7773 -10.5940 6.7624 -2.8295 4.9453 -2.1158 -1.7773 -10.5940 6.7624 -13.9938 -4.9414 -3.3478 -28.6813 -23.6065 2.3910 -4.2465 -0.0375 -0.7531 6.1585 -834.3928 -346.4787 -241.8988 -21.0731 -113.4924 -10.3994 75.4876 -12.2381 8.1044 -172.5003 -162.8827 -133.3290 18.2884 -3.1124 2.5879 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; 0.000000 0.987048 0.000000 0.965067 1.552340 0.000000 4.252885 3.712726 5.051698 0.000000 3.149438 2.236910 3.753652 2.338917 0.000000 5.248130 4.853640 6.166744 3.481473 3.908998 0.000000 3.870640 3.349837 4.475385 4.604517 3.141907 3.210700 0.000000 4.644171 4.134689 5.140409 5.491325 3.923508 3.841034 0.964862 0.000000 2.759585 3.035619 3.265927 5.438587 4.379403 4.458879 2.739511 3.246527 0.000000 3.214892 3.551703 3.467783 6.323133 5.064716 5.332380 3.243371 3.525936 0.965204 0.000000 3.357909 3.073306 3.951779 4.856364 3.501415 3.512307 0.986365 1.563853 1.765590 2.286988 0.000000 1.782579 2.175373 2.311575 4.954136 3.845520 4.658826 2.990021 3.641682 0.985180 1.549621 2.146441 0.000000 2.749819 1.769027 3.196467 3.268286 0.980452 4.400151 2.818960 3.510216 3.952514 4.497374 3.100063 3.395572 0.000000 2.992391 2.127916 3.513873 3.627818 1.540788 3.881359 1.858500 2.536394 3.414399 3.952733 2.253579 3.079528 0.977798 0.000000 4.408467 3.698580 5.172413 0.965020 1.837952 3.275172 4.108280 4.919987 5.409058 6.253797 4.534718 4.990956 2.809387 3.093900 0.000000 4.514561 3.849632 5.353228 1.548197 2.140886 2.317299 3.514366 4.306336 4.981178 5.851715 3.981671 4.732060 2.983334 2.947985 0.984317 0.000000 5.093982 4.537535 5.962233 3.216529 3.275734 0.965067 2.765524 3.374640 4.533513 5.365078 3.300631 4.651346 3.768401 3.241394 2.760552 1.784570 0.000000 4.545165 3.990345 5.359573 3.589164 3.024957 1.547891 1.788841 2.425087 3.753198 4.520758 2.363687 3.930368 3.271112 2.564138 3.097010 2.228005 0.982259 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:-1.9176,-1.6431,-.527;-1.1761,-1.5896,.1224;-2.6188,-2.1279,-.0746;2.2738,-1.6724,-1.2471;.9796,-1.3686,.6773;1.9522,1.7904,-1.4095;-.2293,1.5203,.9307;-.3906,2.188,1.6083;-2.3895,1.0708,-.693;-3.2322,1.2796,-.2712;-1.0497,1.4698,.3855;-2.3191,.0887,-.6579;.1707,-1.2552,1.2196;.0559,-.2853,1.2664;2.4736,-1.2779,-.3893;2.3946,-.3066,-.5281;2.1242,1.4574,-.5202;1.2741,1.5557,-.0379; 1.8326925 1.1749602 0.8795233 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= 3.64D-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 -1.41171402e+00 -9.28069122e-01 -7.15706090e-02 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 0.003030574 -0.000174401 -0.000941354 -0.001552319 0.001382645 -0.000557671 -0.000418893 -0.000489433 0.003632113 0.001041349 0.002509984 0.002424197 0.000455973 0.001561514 -0.000857561 0.001668935 -0.000885707 0.003214192 -0.001708326 0.002562335 -0.000355608 0.000740547 -0.001649650 -0.003101864 0.001851859 -0.001114191 -0.001320647 -0.002603497 -0.002354158 0.000702985 -0.000082554 -0.001385492 0.001342312 0.000580273 0.001522687 0.001084390 -0.000910167 0.000130875 0.002463946 -0.001070306 -0.002515712 -0.002653390 -0.002212883 0.001388067 -0.001398176 0.001340426 -0.001290028 -0.000832757 0.001049688 0.002052313 -0.002229380 -0.001200678 -0.001251648 -0.000615727 0.003632113 0.001700819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877501796638 -458.877502473558 -0.000000676920 -458.877502475049 -0.000000001491 -458.877502480756 -0.000000005706 -458.877502481066 -0.000000000310 -458.877502481070 -0.000000000004 -458.877502481 6 4.572886467731e+02 -1.660760373689e+03 4.568298829690e+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) PT12136.300S Fri Sep 30 03:05:09 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 -0.760989 0.416132 0.329501 0.314161 0.420161 0.307115 -0.775481 0.331427 -0.756439 0.316948 0.433129 0.444264 -0.717147 0.314130 -0.754972 0.426664 -0.702478 0.413876 -0.00000 -19.12980 -19.12447 -19.12410 -19.12246 -19.12159 -19.11367 -1.02655 -1.01680 -1.01308 -1.00597 -1.00334 -0.99242 -0.54403 -0.53589 -0.53193 -0.52892 -0.52530 -0.51951 -0.43272 -0.41298 -0.40481 -0.40009 -0.39318 -0.37663 -0.33038 -0.32587 -0.32372 -0.32046 -0.31894 -0.31528 0.00962 0.04453 0.05340 0.07391 0.08197 0.10257 0.11113 0.12005 0.12324 0.14775 0.14913 0.15231 0.15913 0.16385 0.17365 0.18771 0.19460 0.19815 0.20378 0.22149 0.23297 0.23579 0.24652 0.25121 0.26235 0.27002 0.27547 0.28660 0.28819 0.28984 0.30574 0.33162 0.38922 0.43040 0.43788 0.47242 0.49255 0.50733 0.51292 0.52716 0.54349 0.55755 0.57533 0.59945 0.60380 0.62899 0.63395 0.65169 0.92508 0.94138 0.94234 0.97029 0.97913 0.98905 0.99654 1.00962 1.01376 1.03792 1.04714 1.05949 1.07609 1.08484 1.09103 1.09821 1.10383 1.11255 1.20114 1.22202 1.24691 1.26368 1.27121 1.29116 1.30135 1.31720 1.33552 1.34241 1.37465 1.38992 1.41512 1.42460 1.43560 1.45102 1.45610 1.55356 1.58822 1.59671 1.60665 1.61884 1.62423 1.64007 1.67925 1.70043 1.74916 1.78333 1.79349 1.82091 2.02197 2.02951 2.03173 2.03454 2.05077 2.21591 2.27599 2.29460 2.30601 2.34344 2.35711 2.42994 2.53981 2.57444 2.58433 2.59056 2.60503 2.69246 2.70255 2.72389 2.73555 2.74116 2.77691 2.79923 3.06329 3.07888 3.09080 3.09686 3.11164 3.11238 3.13166 3.14053 3.14378 3.14540 3.17726 3.20526 3.29053 3.30359 3.31663 3.31753 3.32728 3.36748 3.68881 3.69466 3.69897 3.71128 3.72181 3.74257 3.88996 3.89726 3.89827 3.91402 3.92164 3.93991 4.98443 4.99287 5.00049 5.00905 5.02518 5.04144 5.34693 5.36564 5.40191 5.41542 5.42741 5.48474 5.64711 5.64963 5.65125 5.67156 5.68234 5.73486 49.87145 49.88328 49.89006 49.90476 49.91481 49.95112 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 -0.743405 0.408393 0.318802 0.310517 0.409527 0.316118 -0.766473 0.344032 -0.738297 0.314108 0.419302 0.432367 -0.784325 0.383284 -0.732301 0.419834 -0.733725 0.422241 0.00000 -2.03051628e+00 1.27471717e+00 -1.73858315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1611 3.2400 -0.4419 6.1098 -39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581 -0.4209 1.3528 -0.9319 0.6540 -13.3546 6.3581 -95.6817 13.8018 -6.5954 -18.6530 -1.2051 2.7856 17.6594 17.1696 3.0829 -0.2453 -819.4445 -477.3280 -184.0393 13.6214 -49.7607 4.1141 28.9194 -40.1834 28.3034 -213.6021 -170.5129 -99.4475 5.9317 -47.2708 0.6806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8775025 6.094E-9 1.544E-5 -0.7914178,1.3965361,-0.6051183,9.5451294,-2.174845,4.9645496 C01 [X(H12O6)] 0.3353433 -2.3752476 0.1545017 -0.000012497 0.000019832 -0.000014617 0.000005318 0.000010999 0.000027959 0.000013881 0.000014610 0.000006674 -0.000023164 0.000004273 -0.000029533 -0.000003355 -0.000002851 -0.000009776 -0.000014556 -0.000001771 -0.000000371 0.000000976 -0.000000422 -0.000010592 0.000010188 -0.000015373 0.000015369 -0.000012579 0.000016078 -0.000003491 0.000031369 0.000013111 0.000027213 0.000022434 -0.000028427 0.000041206 0.000016954 -0.000001736 0.000005985 0.000011858 -0.000028525 -0.000003511 -0.000008985 -0.000000549 -0.000006606 -0.000008395 0.000008739 -0.000018360 -0.000019270 0.000001315 -0.000004098 -0.000015492 -0.000007579 -0.000016404 0.000005316 -0.000001724 -0.000007047 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-solo CONF4 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; Optimization 6Agua-solo CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 18 10 11 12 14 16 17 18 0.987 0.9651 1.7826 1.769 0.965 0.9805 1.838 0.9651 0.9649 0.9864 1.7888 0.9652 1.7656 0.9852 0.9778 0.9843 1.7846 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 10 10 11 2 2 5 4 4 5 6 6 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 12 12 11 18 18 11 12 12 5 14 14 5 16 16 16 18 18 105.3445 99.4933 111.0255 106.5366 120.4639 113.624 110.2806 105.2154 98.5852 105.2602 97.3484 103.7783 109.1078 105.1585 93.7468 111.3468 105.2845 103.4339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 15 7 1 13 7 1 15 7 2 5 11 12 16 18 2 5 11 12 16 18 13 15 9 9 17 17 13 15 9 9 17 17 6 7 2 14 1 1 6 7 2 14 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.0614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3739 169.6473 171.7137 176.0569 175.8888 175.592 180.095 184.8236 175.8463 171.4424 187.4651 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 3 3 3 3 12 12 8 8 18 18 8 8 11 11 2 2 14 14 4 4 5 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 10 11 10 11 5 14 5 14 10 12 10 12 6 16 6 16 4 16 4 16 6 18 6 18 -109.8684 2.9893 0.0387 112.8964 141.6574 -112.7236 -104.2374 1.3816 -25.7834 -134.6655 -164.2259 86.8919 -104.9841 138.7407 25.7078 -90.5673 -14.1616 92.1523 -113.9935 -7.6796 -7.4694 104.7566 -117.2435 -5.0176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00076 0.00104 0.00227 0.00237 0.00304 0.00340 0.00640 0.00665 0.00741 0.00840 0.00985 0.01060 0.01131 0.01192 0.01287 0.01329 0.01406 0.01553 0.01594 0.01740 0.01896 0.01925 0.02060 0.02077 0.02134 0.02255 0.03060 0.04751 0.06136 0.06447 0.06583 0.07141 0.07868 0.08681 0.17632 0.42920 0.44598 0.44911 0.45402 0.45789 0.46883 0.47628 0.52651 0.52674 0.52692 0.52710 0.52835 Angle between quadratic step and forces= 61.30 degrees. 1 2 3 0.00111791 0.00000106 0.00000000 0.00000093 0.00000046 0.00000046 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 1.86525 1.82371 3.36859 3.34298 1.82362 1.85279 3.47323 1.82371 1.82333 1.86396 3.38042 1.82397 3.33648 1.86172 1.84777 1.86009 3.37235 1.85620 1.83861 1.73649 1.93776 1.85941 2.10249 1.98311 1.92476 1.83636 1.72064 1.83714 1.69905 1.81127 1.90429 1.83536 1.63619 1.94337 1.83756 1.80526 3.02049 2.97358 2.96090 2.99697 3.07277 3.06984 3.06466 3.14325 3.22578 3.06910 2.99223 3.27188 -1.91756 0.05217 0.00068 1.97041 2.47239 -1.96740 -1.81929 0.02411 -0.45000 -2.35036 -2.86628 1.51655 -1.83232 2.42148 0.44869 -1.58070 -0.24717 1.60836 -1.98956 -0.13403 -0.13037 1.82835 -2.04629 -0.08757 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 -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 -0.00003 -0.00002 0.00039 -0.00037 -0.00002 -0.00001 0.00024 -0.00000 -0.00002 0.00015 -0.00006 -0.00003 -0.00182 -0.00005 -0.00001 -0.00002 0.00024 -0.00002 0.00006 -0.00010 0.00050 0.00004 0.00022 0.00109 0.00242 0.00012 0.00091 0.00080 0.00102 0.00012 -0.00060 -0.00004 -0.00095 -0.00121 -0.00015 0.00049 -0.00029 0.00012 0.00002 -0.00032 0.00009 0.00009 -0.00098 -0.00009 0.00044 -0.00054 0.00030 -0.00039 -0.00319 -0.00013 -0.00302 0.00004 -0.00152 -0.00101 -0.00120 -0.00069 0.00165 0.00045 0.00038 -0.00083 -0.00257 -0.00137 -0.00113 0.00008 0.00086 0.00040 -0.00046 -0.00092 0.00043 0.00005 0.00137 0.00099 -0.00003 -0.00002 0.00039 -0.00037 -0.00002 -0.00001 0.00024 -0.00000 -0.00002 0.00015 -0.00006 -0.00003 -0.00183 -0.00005 -0.00001 -0.00002 0.00024 -0.00002 0.00006 -0.00010 0.00050 0.00004 0.00022 0.00109 0.00242 0.00012 0.00091 0.00080 0.00102 0.00012 -0.00060 -0.00004 -0.00095 -0.00121 -0.00015 0.00049 -0.00029 0.00012 0.00002 -0.00032 0.00009 0.00009 -0.00098 -0.00009 0.00044 -0.00054 0.00030 -0.00039 -0.00319 -0.00013 -0.00302 0.00004 -0.00152 -0.00101 -0.00120 -0.00069 0.00166 0.00044 0.00038 -0.00083 -0.00257 -0.00137 -0.00113 0.00008 0.00086 0.00040 -0.00046 -0.00092 0.00043 0.00005 0.00137 0.00099 1.86522 1.82370 3.36897 3.34261 1.82361 1.85277 3.47347 1.82371 1.82331 1.86411 3.38036 1.82394 3.33466 1.86167 1.84776 1.86007 3.37258 1.85618 1.83867 1.73638 1.93826 1.85945 2.10271 1.98420 1.92718 1.83648 1.72155 1.83794 1.70007 1.81139 1.90369 1.83532 1.63524 1.94216 1.83741 1.80576 3.02020 2.97371 2.96092 2.99665 3.07287 3.06993 3.06368 3.14317 3.22622 3.06856 2.99254 3.27149 -1.92076 0.05205 -0.00235 1.97045 2.47087 -1.96841 -1.82048 0.02342 -0.44835 -2.34991 -2.86590 1.51572 -1.83489 2.42011 0.44756 -1.58062 -0.24631 1.60876 -1.99002 -0.13495 -0.12994 1.82840 -2.04492 -0.08658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003316 0.001118 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.097551e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.7700466189 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) -0.0136552800 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987048 0.000000 0.965067 1.552340 0.000000 4.252885 3.712726 5.051698 0.000000 3.149438 2.236910 3.753652 2.338917 0.000000 5.248130 4.853640 6.166744 3.481473 3.908998 0.000000 3.870640 3.349837 4.475385 4.604517 3.141907 3.210700 0.000000 4.644171 4.134689 5.140409 5.491325 3.923508 3.841034 0.964862 0.000000 2.759585 3.035619 3.265927 5.438587 4.379403 4.458879 2.739511 3.246527 0.000000 3.214892 3.551703 3.467783 6.323133 5.064716 5.332380 3.243371 3.525936 0.965204 0.000000 3.357909 3.073306 3.951779 4.856364 3.501415 3.512307 0.986365 1.563853 1.765590 2.286988 0.000000 1.782579 2.175373 2.311575 4.954136 3.845520 4.658826 2.990021 3.641682 0.985180 1.549621 2.146441 0.000000 2.749819 1.769027 3.196467 3.268286 0.980452 4.400151 2.818960 3.510216 3.952514 4.497374 3.100063 3.395572 0.000000 2.992391 2.127916 3.513873 3.627818 1.540788 3.881359 1.858500 2.536394 3.414399 3.952733 2.253579 3.079528 0.977798 0.000000 4.408467 3.698580 5.172413 0.965020 1.837952 3.275172 4.108280 4.919987 5.409058 6.253797 4.534718 4.990956 2.809387 3.093900 0.000000 4.514561 3.849632 5.353228 1.548197 2.140886 2.317299 3.514366 4.306336 4.981178 5.851715 3.981671 4.732060 2.983334 2.947985 0.984317 0.000000 5.093982 4.537535 5.962233 3.216529 3.275734 0.965067 2.765524 3.374640 4.533513 5.365078 3.300631 4.651346 3.768401 3.241394 2.760552 1.784570 0.000000 4.545165 3.990345 5.359573 3.589164 3.024957 1.547891 1.788841 2.425087 3.753198 4.520758 2.363687 3.930368 3.271112 2.564138 3.097010 2.228005 0.982259 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:-1.9176,-1.6431,-.527;-1.1761,-1.5896,.1224;-2.6188,-2.1279,-.0746;2.2738,-1.6724,-1.2471;.9796,-1.3686,.6773;1.9522,1.7904,-1.4095;-.2293,1.5203,.9307;-.3906,2.188,1.6083;-2.3895,1.0708,-.693;-3.2322,1.2796,-.2712;-1.0497,1.4698,.3855;-2.3191,.0887,-.6579;.1707,-1.2552,1.2196;.0559,-.2853,1.2664;2.4736,-1.2779,-.3893;2.3946,-.3066,-.5281;2.1242,1.4574,-.5202;1.2741,1.5557,-.0379; 1.8326925 1.1749602 0.8795233 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= 3.64D-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 -458.877502481071 -458.877502481 1 4.572886467845e+02 -1.660760376495e+03 4.568298857637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D+01 1.21D+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= 8.64D-01 1.34D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.05D-02 1.65D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.34D-05 6.28D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.16D-08 2.66D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.65D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.29D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.234 -0.859 65.664 -0.220 1.429 61.261 60.320 -0.966 60.737 -0.618 1.598 57.590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1350.600S Fri Sep 30 03:08:06 2022 -19.12980 -19.12447 -19.12410 -19.12246 -19.12159 -19.11367 -1.02655 -1.01680 -1.01308 -1.00597 -1.00334 -0.99242 -0.54403 -0.53589 -0.53193 -0.52892 -0.52530 -0.51951 -0.43272 -0.41298 -0.40481 -0.40009 -0.39318 -0.37663 -0.33038 -0.32587 -0.32372 -0.32046 -0.31894 -0.31528 0.00962 0.04453 0.05340 0.07391 0.08197 0.10257 0.11113 0.12005 0.12324 0.14775 0.14913 0.15231 0.15913 0.16385 0.17365 0.18771 0.19460 0.19815 0.20378 0.22149 0.23297 0.23579 0.24652 0.25121 0.26235 0.27002 0.27547 0.28660 0.28819 0.28984 0.30574 0.33162 0.38922 0.43040 0.43788 0.47242 0.49255 0.50733 0.51292 0.52716 0.54349 0.55755 0.57533 0.59945 0.60380 0.62899 0.63395 0.65169 0.92508 0.94138 0.94234 0.97029 0.97913 0.98905 0.99654 1.00962 1.01376 1.03792 1.04714 1.05949 1.07609 1.08484 1.09103 1.09821 1.10383 1.11255 1.20114 1.22202 1.24691 1.26368 1.27121 1.29116 1.30135 1.31720 1.33552 1.34241 1.37465 1.38992 1.41512 1.42460 1.43560 1.45102 1.45610 1.55356 1.58822 1.59671 1.60665 1.61884 1.62423 1.64007 1.67925 1.70043 1.74916 1.78333 1.79349 1.82091 2.02197 2.02951 2.03173 2.03454 2.05077 2.21591 2.27599 2.29460 2.30601 2.34344 2.35711 2.42994 2.53981 2.57444 2.58433 2.59056 2.60503 2.69246 2.70255 2.72389 2.73555 2.74116 2.77691 2.79923 3.06329 3.07888 3.09080 3.09686 3.11164 3.11238 3.13166 3.14053 3.14378 3.14540 3.17726 3.20526 3.29053 3.30359 3.31663 3.31753 3.32728 3.36748 3.68881 3.69466 3.69897 3.71128 3.72181 3.74257 3.88996 3.89726 3.89827 3.91402 3.92164 3.93991 4.98443 4.99287 5.00049 5.00905 5.02518 5.04144 5.34693 5.36564 5.40191 5.41542 5.42741 5.48474 5.64711 5.64963 5.65125 5.67156 5.68234 5.73486 49.87145 49.88328 49.89006 49.90476 49.91481 49.95112 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 -0.743405 0.408393 0.318802 0.310517 0.409527 0.316118 -0.766473 0.344032 -0.738297 0.314108 0.419302 0.432367 -0.784326 0.383284 -0.732301 0.419834 -0.733724 0.422241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.016210 -0.003139 0.008178 0.008486 -0.001950 0.004635 0.00000 -2.03051620e+00 1.27471726e+00 -1.73858388e-01 6.52338845e+01 -8.59248454e-01 6.56641266e+01 -2.19726295e-01 1.42887856e+00 6.12609738e+01 -12.0762 -0.0012 -0.0010 -0.0005 12.7369 17.5939 29.5185 39.6317 50.6665 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 28.3689 39.2844 50.6086 69.9713 91.6388 172.8832 185.8697 193.6604 212.8885 223.1143 230.4377 235.5139 244.4487 247.2243 252.7140 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0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.630649e+06 5.799788 13.354505 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1611 3.2400 -0.4419 6.1098 -39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581 -0.4209 1.3528 -0.9319 0.6540 -13.3546 6.3581 -95.6817 13.8018 -6.5954 -18.6530 -1.2051 2.7856 17.6594 17.1696 3.0829 -0.2453 -819.4445 -477.3280 -184.0393 13.6214 -49.7607 4.1142 28.9194 -40.1834 28.3034 -213.6021 -170.5129 -99.4475 5.9317 -47.2708 0.6806 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0.000000972 -0.000000419 -0.000010588 0.000010187 -0.000015375 0.000015366 -0.000012578 0.000016079 -0.000003492 0.000031368 0.000013110 0.000027212 0.000022439 -0.000028428 0.000041207 0.000016953 -0.000001736 0.000005985 0.000011848 -0.000028525 -0.000003509 -0.000008980 -0.000000557 -0.000006610 -0.000008388 0.000008731 -0.000018359 -0.000019276 0.000001324 -0.000004090 -0.000015486 -0.000007580 -0.000016406 0.000005316 -0.000001726 -0.000007045 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.7700466189 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) -0.0136552800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987048 0.000000 0.965067 1.552340 0.000000 4.252885 3.712726 5.051698 0.000000 3.149438 2.236910 3.753652 2.338917 0.000000 5.248130 4.853640 6.166744 3.481473 3.908998 0.000000 3.870640 3.349837 4.475385 4.604517 3.141907 3.210700 0.000000 4.644171 4.134689 5.140409 5.491325 3.923508 3.841034 0.964862 0.000000 2.759585 3.035619 3.265927 5.438587 4.379403 4.458879 2.739511 3.246527 0.000000 3.214892 3.551703 3.467783 6.323133 5.064716 5.332380 3.243371 3.525936 0.965204 0.000000 3.357909 3.073306 3.951779 4.856364 3.501415 3.512307 0.986365 1.563853 1.765590 2.286988 0.000000 1.782579 2.175373 2.311575 4.954136 3.845520 4.658826 2.990021 3.641682 0.985180 1.549621 2.146441 0.000000 2.749819 1.769027 3.196467 3.268286 0.980452 4.400151 2.818960 3.510216 3.952514 4.497374 3.100063 3.395572 0.000000 2.992391 2.127916 3.513873 3.627818 1.540788 3.881359 1.858500 2.536394 3.414399 3.952733 2.253579 3.079528 0.977798 0.000000 4.408467 3.698580 5.172413 0.965020 1.837952 3.275172 4.108280 4.919987 5.409058 6.253797 4.534718 4.990956 2.809387 3.093900 0.000000 4.514561 3.849632 5.353228 1.548197 2.140886 2.317299 3.514366 4.306336 4.981178 5.851715 3.981671 4.732060 2.983334 2.947985 0.984317 0.000000 5.093982 4.537535 5.962233 3.216529 3.275734 0.965067 2.765524 3.374640 4.533513 5.365078 3.300631 4.651346 3.768401 3.241394 2.760552 1.784570 0.000000 4.545165 3.990345 5.359573 3.589164 3.024957 1.547891 1.788841 2.425087 3.753198 4.520758 2.363687 3.930368 3.271112 2.564138 3.097010 2.228005 0.982259 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:-1.9176,-1.6431,-.527;-1.1761,-1.5896,.1224;-2.6188,-2.1279,-.0746;2.2738,-1.6724,-1.2471;.9796,-1.3686,.6773;1.9522,1.7904,-1.4095;-.2293,1.5203,.9307;-.3906,2.188,1.6083;-2.3895,1.0708,-.693;-3.2322,1.2796,-.2712;-1.0497,1.4698,.3855;-2.3191,.0887,-.6579;.1707,-1.2552,1.2196;.0559,-.2853,1.2664;2.4736,-1.2779,-.3893;2.3946,-.3066,-.5281;2.1242,1.4574,-.5202;1.2741,1.5557,-.0379; 1.8326925 1.1749602 0.8795233 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= 3.64D-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 -458.877502481068 -458.877502481 1 4.572886468123e+02 -1.660760376525e+03 4.568298857664e+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. PT45S Fri Sep 30 03:08:12 2022 -19.12980 -19.12447 -19.12410 -19.12246 -19.12159 -19.11367 -1.02655 -1.01680 -1.01308 -1.00596 -1.00334 -0.99242 -0.54403 -0.53589 -0.53193 -0.52892 -0.52530 -0.51951 -0.43272 -0.41298 -0.40481 -0.40009 -0.39318 -0.37663 -0.33038 -0.32587 -0.32372 -0.32046 -0.31894 -0.31528 0.00962 0.04453 0.05340 0.07391 0.08197 0.10257 0.11113 0.12005 0.12324 0.14775 0.14913 0.15231 0.15913 0.16385 0.17365 0.18771 0.19460 0.19815 0.20378 0.22149 0.23297 0.23579 0.24652 0.25121 0.26235 0.27002 0.27547 0.28660 0.28819 0.28984 0.30574 0.33162 0.38922 0.43040 0.43788 0.47242 0.49255 0.50733 0.51292 0.52716 0.54349 0.55755 0.57533 0.59945 0.60380 0.62899 0.63395 0.65169 0.92508 0.94138 0.94234 0.97029 0.97913 0.98905 0.99654 1.00962 1.01376 1.03792 1.04714 1.05949 1.07609 1.08484 1.09103 1.09821 1.10383 1.11255 1.20114 1.22202 1.24691 1.26368 1.27121 1.29116 1.30135 1.31720 1.33552 1.34241 1.37465 1.38992 1.41512 1.42460 1.43560 1.45102 1.45610 1.55356 1.58822 1.59671 1.60665 1.61884 1.62423 1.64007 1.67925 1.70043 1.74916 1.78333 1.79349 1.82091 2.02197 2.02951 2.03173 2.03454 2.05077 2.21591 2.27599 2.29460 2.30601 2.34344 2.35711 2.42994 2.53981 2.57444 2.58433 2.59056 2.60503 2.69246 2.70255 2.72389 2.73555 2.74116 2.77691 2.79923 3.06329 3.07888 3.09080 3.09686 3.11164 3.11238 3.13166 3.14053 3.14378 3.14540 3.17726 3.20526 3.29053 3.30359 3.31663 3.31753 3.32728 3.36748 3.68881 3.69466 3.69897 3.71128 3.72181 3.74257 3.88996 3.89726 3.89827 3.91402 3.92164 3.93991 4.98443 4.99287 5.00049 5.00905 5.02518 5.04144 5.34693 5.36564 5.40191 5.41542 5.42741 5.48474 5.64711 5.64963 5.65125 5.67156 5.68234 5.73486 49.87145 49.88328 49.89006 49.90476 49.91481 49.95112 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 -0.743405 0.408393 0.318802 0.310517 0.409527 0.316118 -0.766473 0.344032 -0.738297 0.314108 0.419302 0.432367 -0.784325 0.383284 -0.732301 0.419834 -0.733725 0.422241 -0.00000 -5.1611 3.2400 -0.4419 6.1098 -39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581 -0.4209 1.3528 -0.9319 0.6540 -13.3546 6.3581 -95.6817 13.8018 -6.5954 -18.6530 -1.2051 2.7856 17.6594 17.1696 3.0829 -0.2453 -819.4445 -477.3280 -184.0393 13.6213 -49.7607 4.1141 28.9194 -40.1834 28.3034 -213.6021 -170.5129 -99.4475 5.9317 -47.2708 0.6806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8775025 RMSD=5.258e-10 Dipole=0.3353434,-2.3752476,0.1545017 Quadrupole=-0.7914177,1.396536,-0.6051184,9.5451294,-2.1748452,4.9645496 PG=C01 [X(H12O6)] 0 -0.5515535974 -0.6405597232 2.4494895347 0 -0.9854483584 -0.0945732467 1.7509928169 0 -1.27494901 -1.015207631 2.9668795054 0 0.7922926696 2.9792755399 0.6668218937 0 -1.025990237 1.5671736597 0.2540896072 0 2.3066944306 0.8955615026 -1.6752665915 0 -0.2704198115 -0.9986731045 -1.3942811706 0 -0.6301436908 -1.5423324178 -2.1056124066 0 0.6327674677 -2.4564508321 0.7420847105 0 0.197850964 -3.3137784931 0.8284337947 0 0.058043322 -1.6215084606 -0.7035544206 0 0.2095590103 -1.882226324 1.4215991453 0 -1.6022408524 0.7787851648 0.3416418026 0 -1.2649670363 0.1667072803 -0.3422415938 0 0.2201016483 2.8702885737 -0.1025821325 0 0.7302775761 2.3029489887 -0.7244548722 0 1.4024251808 1.1439115325 -1.9032429739 0 0.8667634025 0.3335845265 -1.7574033477 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.7700466189 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) -0.0136552800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987048 0.000000 0.965067 1.552340 0.000000 4.252885 3.712726 5.051698 0.000000 3.149438 2.236910 3.753652 2.338917 0.000000 5.248130 4.853640 6.166744 3.481473 3.908998 0.000000 3.870640 3.349837 4.475385 4.604517 3.141907 3.210700 0.000000 4.644171 4.134689 5.140409 5.491325 3.923508 3.841034 0.964862 0.000000 2.759585 3.035619 3.265927 5.438587 4.379403 4.458879 2.739511 3.246527 0.000000 3.214892 3.551703 3.467783 6.323133 5.064716 5.332380 3.243371 3.525936 0.965204 0.000000 3.357909 3.073306 3.951779 4.856364 3.501415 3.512307 0.986365 1.563853 1.765590 2.286988 0.000000 1.782579 2.175373 2.311575 4.954136 3.845520 4.658826 2.990021 3.641682 0.985180 1.549621 2.146441 0.000000 2.749819 1.769027 3.196467 3.268286 0.980452 4.400151 2.818960 3.510216 3.952514 4.497374 3.100063 3.395572 0.000000 2.992391 2.127916 3.513873 3.627818 1.540788 3.881359 1.858500 2.536394 3.414399 3.952733 2.253579 3.079528 0.977798 0.000000 4.408467 3.698580 5.172413 0.965020 1.837952 3.275172 4.108280 4.919987 5.409058 6.253797 4.534718 4.990956 2.809387 3.093900 0.000000 4.514561 3.849632 5.353228 1.548197 2.140886 2.317299 3.514366 4.306336 4.981178 5.851715 3.981671 4.732060 2.983334 2.947985 0.984317 0.000000 5.093982 4.537535 5.962233 3.216529 3.275734 0.965067 2.765524 3.374640 4.533513 5.365078 3.300631 4.651346 3.768401 3.241394 2.760552 1.784570 0.000000 4.545165 3.990345 5.359573 3.589164 3.024957 1.547891 1.788841 2.425087 3.753198 4.520758 2.363687 3.930368 3.271112 2.564138 3.097010 2.228005 0.982259 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:-1.9176,-1.6431,-.527;-1.1761,-1.5896,.1224;-2.6188,-2.1279,-.0746;2.2738,-1.6724,-1.2471;.9796,-1.3686,.6773;1.9522,1.7904,-1.4095;-.2293,1.5203,.9307;-.3906,2.188,1.6083;-2.3895,1.0708,-.693;-3.2322,1.2796,-.2712;-1.0497,1.4698,.3855;-2.3191,.0887,-.6579;.1707,-1.2552,1.2196;.0559,-.2853,1.2664;2.4736,-1.2779,-.3893;2.3946,-.3066,-.5281;2.1242,1.4574,-.5202;1.2741,1.5557,-.0379; 1.8326925 1.1749602 0.8795233 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= 3.64D-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 -458.877502481068 -458.877502481 1 4.572886468123e+02 -1.660760376525e+03 4.568298857664e+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 7.9149 156.65 0.0416 0.000 30 31 0.68782 -458.586636750 2 Singlet-A 7.9913 155.15 0.0120 0.000 28 31 0.21197 28 32 0.10732 29 31 0.62920 3 Singlet-A 8.0222 154.55 0.0749 0.000 27 31 0.18573 28 31 0.60728 29 31 -0.23082 29 32 0.11455 4 Singlet-A 8.0891 153.27 0.0498 0.000 27 31 0.63294 28 31 -0.21113 29 32 -0.10191 5 Singlet-A 8.1681 151.79 0.1575 0.000 26 31 0.66626 27 32 -0.11860 6 Singlet-A 8.2587 150.13 0.1208 0.000 25 31 0.67254 7 Singlet-A 8.9544 138.46 0.0121 0.000 28 32 0.17879 29 31 -0.16146 29 33 -0.13666 30 32 0.60406 30 33 0.10511 8 Singlet-A 8.9955 137.83 0.0191 0.000 26 35 -0.10378 27 33 0.13253 28 31 -0.15614 28 32 0.18749 28 33 -0.12644 29 32 0.57303 30 33 -0.13307 9 Singlet-A 9.0857 136.46 0.0110 0.000 28 32 0.56662 29 32 -0.17480 29 33 -0.12886 30 32 -0.28960 10 Singlet-A 9.1250 135.87 0.0417 0.000 26 31 -0.17736 26 32 0.41106 27 32 -0.25218 28 33 -0.14592 29 32 -0.12928 29 33 -0.24667 29 35 -0.12146 30 33 -0.24876 11 Singlet-A 9.1485 135.52 0.0240 0.000 26 32 0.17086 27 31 0.13058 27 32 0.46021 28 32 0.14504 29 33 0.15424 30 32 0.11657 30 33 -0.31935 12 Singlet-A 9.1965 134.82 0.0174 0.000 26 32 0.33132 27 32 0.11943 28 33 -0.21891 29 33 0.11747 30 33 0.51183 13 Singlet-A 9.3168 133.08 0.0196 0.000 25 32 0.41742 25 33 0.20031 25 34 -0.10050 26 32 -0.11131 27 33 -0.20390 28 33 -0.39137 14 Singlet-A 9.3339 132.83 0.0251 0.000 27 32 -0.36637 29 33 0.54666 15 Singlet-A 9.4005 131.89 0.0020 0.000 25 32 0.35680 25 33 0.15560 26 32 0.30430 28 33 0.45265 29 32 0.11490 16 Singlet-A 9.4129 131.72 0.0404 0.000 24 31 -0.15945 25 32 0.34141 25 33 -0.20403 26 33 -0.29928 27 33 0.37710 29 32 -0.13027 17 Singlet-A 9.4466 131.25 0.0120 0.000 24 31 0.24132 25 33 0.16611 26 33 0.38566 27 33 0.43781 27 35 -0.12399 29 32 -0.10892 18 Singlet-A 9.5324 130.07 0.0124 0.000 25 32 -0.15818 25 33 0.46971 25 34 -0.11037 26 33 -0.39519 26 35 -0.10987 27 33 0.11478 27 34 0.10086 19 Singlet-A 9.6011 129.13 0.0620 0.000 24 31 0.58088 25 33 -0.14455 26 33 -0.17160 28 32 -0.10876 30 34 -0.20098 20 Singlet-A 9.7493 127.17 0.0128 0.000 24 31 0.16836 30 34 0.63211 PT1254S Fri Sep 30 03:10:53 2022 -19.12980 -19.12447 -19.12410 -19.12246 -19.12159 -19.11367 -1.02655 -1.01680 -1.01308 -1.00596 -1.00334 -0.99242 -0.54403 -0.53589 -0.53193 -0.52892 -0.52530 -0.51951 -0.43272 -0.41298 -0.40481 -0.40009 -0.39318 -0.37663 -0.33038 -0.32587 -0.32372 -0.32046 -0.31894 -0.31528 0.00962 0.04453 0.05340 0.07391 0.08197 0.10257 0.11113 0.12005 0.12324 0.14775 0.14913 0.15231 0.15913 0.16385 0.17365 0.18771 0.19460 0.19815 0.20378 0.22149 0.23297 0.23579 0.24652 0.25121 0.26235 0.27002 0.27547 0.28660 0.28819 0.28984 0.30574 0.33162 0.38922 0.43040 0.43788 0.47242 0.49255 0.50733 0.51292 0.52716 0.54349 0.55755 0.57533 0.59945 0.60380 0.62899 0.63395 0.65169 0.92508 0.94138 0.94234 0.97029 0.97913 0.98905 0.99654 1.00962 1.01376 1.03792 1.04714 1.05949 1.07609 1.08484 1.09103 1.09821 1.10383 1.11255 1.20114 1.22202 1.24691 1.26368 1.27121 1.29116 1.30135 1.31720 1.33552 1.34241 1.37465 1.38992 1.41512 1.42460 1.43560 1.45102 1.45610 1.55356 1.58822 1.59671 1.60665 1.61884 1.62423 1.64007 1.67925 1.70043 1.74916 1.78333 1.79349 1.82091 2.02197 2.02951 2.03173 2.03454 2.05077 2.21591 2.27599 2.29460 2.30601 2.34344 2.35711 2.42994 2.53981 2.57444 2.58433 2.59056 2.60503 2.69246 2.70255 2.72389 2.73555 2.74116 2.77691 2.79923 3.06329 3.07888 3.09080 3.09686 3.11164 3.11238 3.13166 3.14053 3.14378 3.14540 3.17726 3.20526 3.29053 3.30359 3.31663 3.31753 3.32728 3.36748 3.68881 3.69466 3.69897 3.71128 3.72181 3.74257 3.88996 3.89726 3.89827 3.91402 3.92164 3.93991 4.98443 4.99287 5.00049 5.00905 5.02518 5.04144 5.34693 5.36564 5.40191 5.41542 5.42741 5.48474 5.64711 5.64963 5.65125 5.67156 5.68234 5.73486 49.87145 49.88328 49.89006 49.90476 49.91481 49.95112 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 -0.743405 0.408393 0.318802 0.310517 0.409527 0.316118 -0.766473 0.344032 -0.738297 0.314108 0.419302 0.432367 -0.784325 0.383284 -0.732301 0.419834 -0.733725 0.422241 0.00000 -5.1611 3.2400 -0.4419 6.1098 -39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581 -0.4209 1.3528 -0.9319 0.6540 -13.3546 6.3581 -95.6817 13.8018 -6.5954 -18.6530 -1.2051 2.7856 17.6594 17.1696 3.0829 -0.2453 -819.4445 -477.3280 -184.0393 13.6213 -49.7607 4.1141 28.9194 -40.1834 28.3034 -213.6021 -170.5129 -99.4475 5.9317 -47.2708 0.6806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8775025 RMSD=5.258e-10 PG=C01 [X(H12O6)] 0 -0.5515535974 -0.6405597232 2.4494895347 0 -0.9854483584 -0.0945732467 1.7509928169 0 -1.27494901 -1.015207631 2.9668795054 0 0.7922926696 2.9792755399 0.6668218937 0 -1.025990237 1.5671736597 0.2540896072 0 2.3066944306 0.8955615026 -1.6752665915 0 -0.2704198115 -0.9986731045 -1.3942811706 0 -0.6301436908 -1.5423324178 -2.1056124066 0 0.6327674677 -2.4564508321 0.7420847105 0 0.197850964 -3.3137784931 0.8284337947 0 0.058043322 -1.6215084606 -0.7035544206 0 0.2095590103 -1.882226324 1.4215991453 0 -1.6022408524 0.7787851648 0.3416418026 0 -1.2649670363 0.1667072803 -0.3422415938 0 0.2201016483 2.8702885737 -0.1025821325 0 0.7302775761 2.3029489887 -0.7244548722 0 1.4024251808 1.1439115325 -1.9032429739 0 0.8667634025 0.3335845265 -1.7574033477 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:-.5516,-.6406,2.4495;-.9854,-.0946,1.751;-1.2749,-1.0152,2.9669;.7923,2.9793,.6668;-1.026,1.5672,.2541;2.3067,.8956,-1.6753;-.2704,-.9987,-1.3943;-.6301,-1.5423,-2.1056;.6328,-2.4565,.7421;.1979,-3.3138,.8284;.058,-1.6215,-.7036;.2096,-1.8822,1.4216;-1.6022,.7788,.3416;-1.265,.1667,-.3422;.2201,2.8703,-.1026;.7303,2.3029,-.7245;1.4024,1.1439,-1.9032;.8668,.3336,-1.7574; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.7700466189 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) -0.0136552800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987048 0.000000 0.965067 1.552340 0.000000 4.252885 3.712726 5.051698 0.000000 3.149438 2.236910 3.753652 2.338917 0.000000 5.248130 4.853640 6.166744 3.481473 3.908998 0.000000 3.870640 3.349837 4.475385 4.604517 3.141907 3.210700 0.000000 4.644171 4.134689 5.140409 5.491325 3.923508 3.841034 0.964862 0.000000 2.759585 3.035619 3.265927 5.438587 4.379403 4.458879 2.739511 3.246527 0.000000 3.214892 3.551703 3.467783 6.323133 5.064716 5.332380 3.243371 3.525936 0.965204 0.000000 3.357909 3.073306 3.951779 4.856364 3.501415 3.512307 0.986365 1.563853 1.765590 2.286988 0.000000 1.782579 2.175373 2.311575 4.954136 3.845520 4.658826 2.990021 3.641682 0.985180 1.549621 2.146441 0.000000 2.749819 1.769027 3.196467 3.268286 0.980452 4.400151 2.818960 3.510216 3.952514 4.497374 3.100063 3.395572 0.000000 2.992391 2.127916 3.513873 3.627818 1.540788 3.881359 1.858500 2.536394 3.414399 3.952733 2.253579 3.079528 0.977798 0.000000 4.408467 3.698580 5.172413 0.965020 1.837952 3.275172 4.108280 4.919987 5.409058 6.253797 4.534718 4.990956 2.809387 3.093900 0.000000 4.514561 3.849632 5.353228 1.548197 2.140886 2.317299 3.514366 4.306336 4.981178 5.851715 3.981671 4.732060 2.983334 2.947985 0.984317 0.000000 5.093982 4.537535 5.962233 3.216529 3.275734 0.965067 2.765524 3.374640 4.533513 5.365078 3.300631 4.651346 3.768401 3.241394 2.760552 1.784570 0.000000 4.545165 3.990345 5.359573 3.589164 3.024957 1.547891 1.788841 2.425087 3.753198 4.520758 2.363687 3.930368 3.271112 2.564138 3.097010 2.228005 0.982259 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:-1.9176,-1.6431,-.527;-1.1761,-1.5896,.1224;-2.6188,-2.1279,-.0746;2.2738,-1.6724,-1.2471;.9796,-1.3686,.6773;1.9522,1.7904,-1.4095;-.2293,1.5203,.9307;-.3906,2.188,1.6083;-2.3895,1.0708,-.693;-3.2322,1.2796,-.2712;-1.0497,1.4698,.3855;-2.3191,.0887,-.6579;.1707,-1.2552,1.2196;.0559,-.2853,1.2664;2.4736,-1.2779,-.3893;2.3946,-.3066,-.5281;2.1242,1.4574,-.5202;1.2741,1.5557,-.0379; 1.8326925 1.1749602 0.8795233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.32D-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 -458.882174114906 -458.893928394000 -0.011754279095 -458.893983469988 -0.000055075988 -458.893994512864 -0.000011042876 -458.894000677412 -0.000006164548 -458.894000718928 -0.000000041517 -458.894000725957 -0.000000007028 -458.894000726238 -0.000000000281 -458.894000726 8 4.572472800878e+02 -1.660864975704e+03 4.569593534239e+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. PT412.900S Fri Sep 30 03:11:45 2022 -19.12950 -19.12425 -19.12400 -19.12219 -19.12140 -19.11357 -1.02560 -1.01573 -1.01205 -1.00491 -1.00221 -0.99130 -0.54299 -0.53482 -0.53076 -0.52778 -0.52410 -0.51845 -0.43277 -0.41317 -0.40497 -0.40034 -0.39351 -0.37694 -0.33068 -0.32609 -0.32393 -0.32070 -0.31919 -0.31557 0.00843 0.04301 0.05172 0.07212 0.08010 0.10090 0.10974 0.11930 0.12223 0.14684 0.14768 0.15115 0.15788 0.16215 0.17207 0.18552 0.19282 0.19648 0.20221 0.21845 0.22971 0.23168 0.24217 0.24953 0.26007 0.26512 0.27398 0.28349 0.28428 0.28753 0.29728 0.32282 0.37400 0.40264 0.41942 0.44910 0.47487 0.48277 0.49263 0.49865 0.50431 0.50482 0.53240 0.53608 0.55657 0.55853 0.57617 0.58187 0.59214 0.62242 0.64314 0.66082 0.68953 0.69601 0.70822 0.72076 0.73584 0.74548 0.75818 0.76912 0.80192 0.81020 0.82255 0.82625 0.83588 0.85385 0.85533 0.87229 0.88471 0.90157 0.90494 0.91787 0.93001 0.94291 0.95280 0.96096 0.97265 0.99364 0.99942 1.02534 1.02961 1.03367 1.03860 1.05467 1.05855 1.07329 1.08302 1.08396 1.09946 1.10830 1.12459 1.13117 1.13913 1.17273 1.18286 1.20726 1.21996 1.23125 1.25124 1.25399 1.28306 1.28375 1.31174 1.32315 1.34603 1.38046 1.39387 1.40572 1.41175 1.42230 1.44003 1.48235 1.49206 1.52075 1.55911 1.56504 1.57491 1.58723 1.60848 1.62289 1.63116 1.65427 1.66991 1.73353 1.74769 1.78794 1.81091 1.89022 1.92020 1.96594 2.05098 2.09870 2.16208 2.18794 2.21977 2.22418 2.32107 2.33941 2.68218 2.69633 2.72418 2.73683 2.74854 2.75808 2.78828 2.80023 2.82167 2.84130 2.86933 2.94224 3.05850 3.07586 3.10928 3.13848 3.16223 3.16820 3.20219 3.22872 3.24398 3.26093 3.28555 3.31066 3.31502 3.33341 3.34718 3.37152 3.38962 3.40125 3.42196 3.44013 3.44655 3.45882 3.48041 3.50024 3.51467 3.52624 3.53606 3.55444 3.58501 3.61879 3.77662 3.78473 3.81466 3.82539 3.88194 3.95579 4.00356 4.02795 4.03365 4.04396 4.05479 4.12196 4.12964 4.13505 4.14613 4.18748 4.20946 4.23261 4.30436 4.31987 4.33078 4.33822 4.36561 4.41372 4.63619 4.64299 4.64703 4.65171 4.66284 4.76023 4.81831 4.84737 4.84980 4.86108 4.89101 4.89629 5.01531 5.02125 5.02427 5.04557 5.04862 5.13473 5.14652 5.15510 5.16370 5.19062 5.21239 5.24631 5.26457 5.27394 5.27924 5.29893 5.31477 5.31779 5.35350 5.35942 5.37181 5.37628 5.38650 5.40560 5.40682 5.43165 5.43872 5.45593 5.47405 5.54411 5.56974 5.58209 5.58274 5.59489 5.60119 5.60598 5.62123 5.66845 5.69139 5.71363 5.71936 5.76011 5.77169 5.78705 5.81161 5.86139 5.88618 5.92892 6.92105 6.94351 6.95320 6.97799 6.98983 7.00026 7.00938 7.01869 7.04763 7.06448 7.07194 7.14266 14.36022 14.36358 14.37306 14.37543 14.38051 14.38392 14.38860 14.39670 14.40396 14.40608 14.41208 14.42869 14.44483 14.45055 14.46335 14.46679 14.47746 14.50512 14.66625 14.67088 14.67283 14.67899 14.68227 14.69390 15.05810 15.06031 15.06497 15.06579 15.07084 15.08655 50.00040 50.00961 50.01204 50.01711 50.03626 50.07122 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 -0.799013 0.497381 0.294622 0.282730 0.445227 0.290097 -0.752745 0.296437 -0.781081 0.285973 0.469495 0.495501 -0.869509 0.424377 -0.777480 0.494593 -0.784137 0.487532 -0.00000 -4.9212 3.1344 -0.4168 5.8495 -39.1798 -37.4206 -39.7308 0.5395 -12.7039 6.1325 -0.4027 1.3565 -0.9538 0.5395 -12.7039 6.1325 -91.5457 13.0371 -6.3938 -17.9887 -1.1740 2.8692 16.8670 16.6510 3.1561 -0.3443 -812.9653 -476.2812 -181.8925 13.0150 -47.1790 2.7553 28.0989 -38.7413 27.3077 -209.9370 -170.1377 -97.5377 5.2284 -45.3955 0.8813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940007 RMSD=8.296e-09 Dipole=0.3254345,-2.2743283,0.1333838 Quadrupole=-0.8389417,1.4015209,-0.5625791,9.076508,-2.0531844,4.782403 PG=C01 [X(H12O6)] 0 -0.5515535974 -0.6405597232 2.4494895347 0 -0.9854483584 -0.0945732467 1.7509928169 0 -1.27494901 -1.015207631 2.9668795054 0 0.7922926696 2.9792755399 0.6668218937 0 -1.025990237 1.5671736597 0.2540896072 0 2.3066944306 0.8955615026 -1.6752665915 0 -0.2704198115 -0.9986731045 -1.3942811706 0 -0.6301436908 -1.5423324178 -2.1056124066 0 0.6327674677 -2.4564508321 0.7420847105 0 0.197850964 -3.3137784931 0.8284337947 0 0.058043322 -1.6215084606 -0.7035544206 0 0.2095590103 -1.882226324 1.4215991453 0 -1.6022408524 0.7787851648 0.3416418026 0 -1.2649670363 0.1667072803 -0.3422415938 0 0.2201016483 2.8702885737 -0.1025821325 0 0.7302775761 2.3029489887 -0.7244548722 0 1.4024251808 1.1439115325 -1.9032429739 0 0.8667634025 0.3335845265 -1.7574033477