Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF3 gas 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 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:-2.1978,1.265,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1724,2.7654,-.8208;-.7866,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1639,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7977,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212841/Gau-21599.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212841/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9817 0.9588 1.7159 1.7445 0.958 0.9639 0.9645 0.9581 0.9948 0.9829 0.9579 1.7615 1.7571 1.6591 0.9728 1.9009 0.9851 0.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 2 2 8 10 10 12 9 5 5 10 13 4 4 14 6 6 11 9 1 1 1 2 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 3 16 16 7 8 11 11 12 18 18 13 10 14 14 15 14 16 16 11 18 18 17 105.3643 97.4379 112.6596 161.6974 126.5661 104.6138 107.0585 105.9365 95.8734 117.5087 164.6505 101.6184 103.5124 103.5623 164.6417 117.4988 106.6022 101.6755 101.9726 104.1011 103.2449 163.1874 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 A23 A24 A25 A26 7 1 7 1 11 16 11 16 17 15 17 15 3 5 3 5 -1 -1 -2 -2 175.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8756 189.2251 187.1889 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 16 2 2 3 3 1 1 2 2 8 8 12 18 10 12 9 9 5 10 13 13 6 11 1 1 1 1 1 1 2 2 7 7 7 7 9 9 9 9 10 10 13 13 14 14 17 17 2 2 15 15 15 15 7 7 17 17 17 17 10 10 18 18 13 13 14 14 15 15 18 18 7 7 4 14 4 14 8 11 6 18 6 18 13 13 17 17 5 14 15 15 4 16 9 9 -99.0772 16.9499 164.4787 40.4136 -87.325 148.6098 151.9526 27.1431 -25.9311 -132.6078 -163.6848 89.6384 -116.6966 4.1175 1.3579 112.7517 -64.1304 43.0261 37.419 -68.3069 -177.026 -61.1458 -61.9708 44.2214 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 312 210 300.2523063330 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= 3.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00310 0.00426 0.00585 0.00710 0.00831 0.01466 0.01584 0.01855 0.02136 0.03209 0.03392 0.03944 0.04316 0.04434 0.04603 0.05929 0.06361 0.06624 0.06880 0.07625 0.07927 0.08217 0.08976 0.10616 0.11070 0.12367 0.13794 0.14342 0.14820 0.16367 0.18001 0.19117 0.19972 0.20645 0.28166 0.47642 0.49445 0.50312 0.51497 0.52199 0.53072 0.54548 0.55589 0.55832 0.55950 0.55967 0.60820 -4.20446794e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85472 1.81660 3.31324 3.37915 1.81681 1.83395 1.83594 1.81679 1.88561 1.85920 1.81492 3.46649 3.37250 3.18129 1.83830 3.71160 1.86211 1.84868 1.85767 1.75556 2.15121 2.78425 2.23631 1.81478 1.87539 1.87344 1.68364 2.35697 2.80770 1.78798 1.80323 1.83374 2.77244 2.16159 1.87039 1.77480 1.77757 1.82326 1.83037 2.73006 3.01895 2.84392 3.37434 3.27323 -2.25711 0.00398 3.09434 0.80130 -1.19956 2.79059 2.92583 0.72606 -0.55624 -2.42285 -3.00439 1.41218 -2.66582 -0.19800 0.29395 2.43284 -0.85673 1.02263 0.64657 -1.22163 2.99984 -1.18704 -1.24815 0.61466 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -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 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00048 0.00007 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00020 -0.00012 -0.00001 0.00062 0.00004 0.00002 -0.00003 0.00014 -0.00047 0.00015 -0.00002 -0.00016 0.00000 0.00001 0.00008 0.00018 -0.00007 0.00012 0.00005 -0.00016 -0.00016 -0.00027 0.00011 0.00020 -0.00017 0.00003 0.00019 0.00004 -0.00010 -0.00026 -0.00017 0.00009 0.00093 0.00044 -0.00020 -0.00007 -0.00039 -0.00025 -0.00081 -0.00060 0.00035 0.00032 0.00061 0.00058 0.00010 0.00037 0.00017 0.00042 -0.00024 -0.00020 0.00022 0.00013 -0.00048 -0.00031 -0.00027 -0.00037 0.00002 -0.00000 0.00019 -0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00008 0.00003 0.00002 -0.00000 -0.00005 -0.00002 -0.00004 0.00001 0.00005 0.00004 -0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00011 -0.00006 -0.00003 -0.00004 0.00011 -0.00007 0.00004 -0.00004 -0.00000 0.00014 -0.00012 0.00005 -0.00010 0.00002 -0.00001 0.00013 0.00006 0.00029 0.00037 -0.00012 -0.00016 -0.00007 -0.00012 -0.00021 -0.00022 -0.00022 -0.00013 -0.00023 -0.00015 -0.00016 -0.00001 -0.00004 0.00008 0.00010 0.00008 -0.00012 -0.00011 0.00013 0.00011 0.00002 0.00015 -0.00001 0.00000 -0.00029 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00009 0.00022 -0.00010 -0.00001 0.00057 0.00002 -0.00002 -0.00002 0.00018 -0.00043 0.00014 -0.00007 -0.00014 0.00002 0.00002 0.00010 0.00029 -0.00013 0.00009 0.00001 -0.00005 -0.00022 -0.00023 0.00008 0.00020 -0.00003 -0.00010 0.00024 -0.00006 -0.00009 -0.00028 -0.00005 0.00015 0.00121 0.00081 -0.00032 -0.00023 -0.00046 -0.00037 -0.00102 -0.00083 0.00012 0.00018 0.00038 0.00044 -0.00006 0.00036 0.00013 0.00050 -0.00014 -0.00011 0.00010 0.00002 -0.00035 -0.00021 -0.00024 -0.00022 1.85471 1.81660 3.31295 3.37918 1.81680 1.83395 1.83594 1.81678 1.88561 1.85919 1.81492 3.46640 3.37273 3.18119 1.83829 3.71216 1.86213 1.84866 1.85765 1.75575 2.15078 2.78439 2.23624 1.81464 1.87541 1.87345 1.68374 2.35726 2.80757 1.78807 1.80324 1.83369 2.77222 2.16136 1.87047 1.77500 1.77754 1.82316 1.83061 2.73000 3.01886 2.84364 3.37429 3.27338 -2.25590 0.00479 3.09402 0.80107 -1.20002 2.79021 2.92481 0.72523 -0.55612 -2.42266 -3.00402 1.41262 -2.66588 -0.19763 0.29407 2.43334 -0.85687 1.02251 0.64667 -1.22161 2.99949 -1.18725 -1.24840 0.61444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001395 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.088901e-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 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9815 0.9613 1.7533 1.7882 0.9614 0.9705 0.9715 0.9614 0.9978 0.9838 0.9604 1.8344 1.7847 1.6835 0.9728 1.9641 0.9854 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 2 2 8 10 10 12 9 5 5 10 13 4 4 14 6 6 11 9 1 1 1 2 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 3 16 16 7 8 11 11 12 18 18 13 10 14 14 15 14 16 16 11 18 18 17 106.4366 100.5864 123.2551 159.5258 128.131 103.9792 107.4517 107.3401 96.4657 135.0444 160.8692 102.4438 103.3177 105.0657 158.8492 123.8501 107.1656 101.6885 101.8473 104.4651 104.8726 156.4211 -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 A23 A24 A25 7 1 7 11 16 11 17 15 17 3 5 3 -1 -1 -2 172.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.9447 193.3352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 16 2 2 3 3 1 1 2 2 8 8 12 18 10 12 9 9 5 10 13 13 6 1 1 1 1 1 1 2 2 7 7 7 7 9 9 9 9 10 10 13 13 14 14 17 2 2 15 15 15 15 7 7 17 17 17 17 10 10 18 18 13 13 14 14 15 15 18 7 7 4 14 4 14 8 11 6 18 6 18 13 13 17 17 5 14 15 15 4 16 9 -129.3231 0.2282 177.2925 45.9109 -68.7297 159.8887 167.6376 41.6002 -31.8703 -138.819 -172.1391 80.9122 -152.7404 -11.3444 16.8418 139.3913 -49.0869 58.5923 37.0458 -69.9941 171.8781 -68.0126 -71.5138 -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) -0.0152621531 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:-2.1977,1.2649,1.1554;-1.9561,.3137,1.1766;-2.109,1.5699,2.06;-.1723,2.7655,-.8208;-.7867,-.9995,-1.2338;1.261,.6552,.83;-1.0458,-1.1675,1.0332;-1.1741,-1.968,1.5437;2.2107,-1.4003,-1.1676;1.3477,-1.1638,-1.5744;-.0978,-.8923,1.1553;2.8802,-.9781,-1.7071;-.2597,-.5276,-1.8886;-.219,.3786,-1.5374;-.1084,1.9035,-.4078;-.914,1.7978,.1492;1.4262,-.2365,1.1586;1.8681,-.6902,.4076; 0.000000 0.981665 0.000000 0.958774 1.543264 0.000000 3.202968 3.630791 3.671387 0.000000 3.581462 2.983658 4.381692 3.837038 0.000000 3.527163 3.253763 3.702242 3.038600 3.345187 0.000000 2.694187 1.744488 3.110936 4.434903 2.287869 2.947063 0.000000 3.413301 2.439789 3.695558 5.385178 2.966888 3.649728 0.958078 0.000000 5.651028 5.078951 6.156226 4.811736 3.024734 3.019518 3.937329 4.373831 0.000000 5.091260 4.546068 5.712342 4.279945 2.167634 3.016205 3.539555 4.090088 0.982872 0.000000 3.010571 2.215496 3.305394 4.158081 2.488735 2.084899 0.994751 1.570540 3.314072 3.100718 0.000000 6.245862 5.777111 6.750966 4.911025 3.697353 3.424387 4.791531 5.290099 0.957888 1.549385 4.131483 0.000000 4.029301 3.602987 4.838502 3.462988 0.963949 3.332049 3.092608 3.832965 2.717349 1.757054 3.069963 3.177222 0.000000 3.457180 3.223025 4.234690 2.492515 1.521092 2.805651 3.111601 3.989016 3.033917 2.198908 2.980050 3.387422 0.972788 0.000000 2.686366 2.907200 3.194329 0.957971 3.093449 2.228397 3.519371 4.464568 4.107354 3.590198 3.203057 4.350119 2.850589 1.900873 0.000000 1.715865 2.084216 2.265178 1.558028 3.123064 2.549472 3.097014 4.024080 4.661053 4.105766 2.985759 5.054465 3.160432 2.311208 0.985117 0.000000 3.922682 3.426865 4.071018 3.935080 3.346975 0.964502 2.644555 3.147759 2.716801 2.887052 1.659106 3.297893 3.494593 3.217648 3.063953 3.260907 0.000000 4.573067 4.027917 4.863712 4.196900 3.136466 1.535269 3.018320 3.489801 1.761500 2.103154 2.112958 2.362016 3.134693 3.046525 3.361319 3.741235 0.982392 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:2.7932,.0098,.1164;2.1651,-.6512,.4802;3.2697,-.448,-.5783;1.0976,2.4791,-1.018;-.4126,.2285,1.6982;-.2716,-.1658,-1.6207;.7032,-1.5509,.791;.644,-2.469,1.0584;-2.8542,-.0928,-.058;-2.2644,.3667,.5799;.1673,-1.4542,-.0414;-3.3998,.5898,-.4504;-.8769,1.0296,1.43;-.3209,1.3864,.716;.8198,1.5908,-.7907;1.6276,1.1101,-.4959;-.6777,-1.0121,-1.3991;-1.561,-.7683,-1.045; 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0.000000 0.981474 0.000000 0.961303 1.556061 0.000000 3.280681 3.714894 3.856970 0.000000 3.429303 2.843915 4.297914 3.917786 0.000000 3.473559 3.222359 3.934794 2.733791 3.151806 0.000000 2.729319 1.788168 3.247992 4.465799 2.066883 2.939492 0.000000 3.477838 2.498972 3.852496 5.417512 2.727139 3.685047 0.961403 0.000000 5.672064 5.105328 6.375386 4.833577 3.024473 3.067311 3.875138 4.258682 0.000000 5.109591 4.580912 5.900059 4.344854 2.207544 3.012206 3.489601 3.989196 0.983846 0.000000 3.041874 2.248387 3.508912 4.132452 2.310538 2.109388 0.997821 1.579664 3.285281 3.087406 0.000000 6.487004 5.980004 7.214762 5.267329 3.770568 3.765618 4.816583 5.207304 0.960416 1.566395 4.231856 0.000000 3.926339 3.520043 4.836961 3.594776 0.970487 3.183001 2.933544 3.638665 2.733249 1.784652 2.957457 3.297704 0.000000 3.410818 3.209466 4.313978 2.624048 1.524170 2.667861 3.049623 3.908482 3.077963 2.243614 2.949157 3.624716 0.972786 0.000000 2.705407 2.940827 3.371154 0.961413 3.081433 1.995285 3.518978 4.468014 4.150537 3.649537 3.181711 4.710601 2.892720 1.964092 0.000000 1.753291 2.160927 2.417977 1.566683 3.122381 2.406509 3.174708 4.113581 4.744083 4.201223 3.040559 5.414130 3.198687 2.369140 0.985385 0.000000 3.890679 3.415559 4.293876 3.687114 3.205738 0.971537 2.661599 3.205934 2.758883 2.907271 1.683468 3.556575 3.398571 3.143415 2.889461 3.169699 0.000000 4.594361 4.073961 5.111894 4.032630 3.113731 1.541341 3.060441 3.537648 1.834387 2.177014 2.153257 2.604004 3.138182 3.059365 3.271471 3.734122 0.978278 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:2.7884,-.0823,.1722;2.1555,-.8216,.2998;3.4759,-.4109,-.4139;1.107,2.6272,-.5985;-.3369,-.3013,1.5667;-.2153,.4112,-1.5011;.601,-1.7025,.3714;.4587,-2.6512,.4345;-2.8791,-.0517,-.0526;-2.2862,.2331,.6791;.1028,-1.3778,-.4298;-3.6708,.4901,-.0067;-.805,.5469,1.6239;-.2693,1.1366,1.0657;.858,1.713,-.4359;1.6888,1.2111,-.2659;-.6448,-.452,-1.6206;-1.5582,-.3173,-1.2974; 2.2889866 1.1666795 1.1079584 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= 3.11D-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 6.71587056e-01 1.53706376e-01 -5.93595359e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000281973 0.001030385 -0.002768485 -0.000332649 -0.002024295 0.000911582 -0.001113183 0.001162071 0.003514071 0.000309659 0.003519291 -0.001287925 -0.003126466 -0.001731800 0.002786402 -0.000207756 0.004098922 -0.001585861 -0.001773640 0.001215527 -0.003625432 -0.000843947 -0.002963612 0.001545423 0.000060983 -0.001415990 0.002932541 -0.001426329 0.000644316 -0.002217447 0.001904483 -0.000527596 0.001241515 0.003170160 0.000281072 -0.002642404 0.001894888 -0.001362762 -0.001844477 -0.000272051 0.002995379 0.001054972 0.003083913 -0.004654248 -0.000213493 -0.002237817 0.001255565 0.000946133 -0.000995894 -0.001182978 0.001707855 0.001623673 -0.000339246 -0.000454972 0.004654248 0.002013738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.844410377338 -458.844410741884 -0.000000364546 -458.844410740807 0.000000001078 -458.844410746979 -0.000000006173 -458.844410747078 -0.000000000099 -458.844410747082 -0.000000000004 -458.844410747 6 4.573756838184e+02 -1.687492476299e+03 4.702689875761e+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) PT4412.500S Fri Sep 30 02:10:40 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.647298 0.390524 0.265862 0.306738 0.285973 0.285140 -0.741770 0.303970 -0.670750 0.377301 0.382050 0.269255 -0.594385 0.348007 -0.740807 0.405778 -0.616347 0.390757 -0.00000 -19.14324 -19.13909 -19.13842 -19.11854 -19.11539 -19.11536 -1.03982 -1.02806 -1.02225 -1.01232 -1.00398 -0.99537 -0.56828 -0.55393 -0.54436 -0.53956 -0.52286 -0.52046 -0.44491 -0.41657 -0.41391 -0.39409 -0.39266 -0.36771 -0.34154 -0.33951 -0.33101 -0.31962 -0.31248 -0.30837 -0.00306 0.02983 0.03420 0.05161 0.08009 0.09318 0.11146 0.12048 0.12563 0.12928 0.13263 0.15186 0.17104 0.17646 0.18126 0.19440 0.19914 0.20704 0.21394 0.21727 0.22582 0.22964 0.23647 0.24138 0.25019 0.26394 0.27205 0.27554 0.28654 0.30495 0.31404 0.33378 0.37485 0.40195 0.44053 0.48670 0.49368 0.50316 0.52735 0.54428 0.54783 0.54982 0.55673 0.57343 0.58480 0.61097 0.61596 0.63530 0.90754 0.91563 0.95070 0.96198 0.97480 0.98346 0.99158 1.00017 1.01702 1.02079 1.02873 1.04295 1.05020 1.06109 1.06369 1.08748 1.10166 1.12097 1.20768 1.23119 1.23248 1.26790 1.27523 1.30089 1.31968 1.33265 1.33763 1.36690 1.38002 1.38902 1.41111 1.43924 1.46210 1.47662 1.50458 1.53991 1.56122 1.59328 1.60067 1.62866 1.66364 1.68065 1.71089 1.74359 1.77192 1.78799 1.82783 1.84050 2.00644 2.01770 2.03064 2.04238 2.12603 2.16087 2.24172 2.27426 2.28937 2.30670 2.34732 2.41010 2.45828 2.46198 2.48280 2.49637 2.61045 2.65078 2.65848 2.68079 2.70558 2.76233 2.77619 2.82287 3.06000 3.07156 3.09144 3.09818 3.11368 3.12274 3.13829 3.15139 3.15845 3.17440 3.18480 3.22051 3.28778 3.30810 3.31832 3.32668 3.33801 3.38242 3.67139 3.67789 3.68864 3.71143 3.72866 3.77967 3.88562 3.90044 3.91197 3.91503 3.92872 3.93287 4.96146 4.97479 4.98219 5.01221 5.02246 5.05568 5.34624 5.36741 5.40235 5.41358 5.44039 5.45613 5.61497 5.64267 5.64995 5.65835 5.67404 5.68676 49.85400 49.87052 49.89300 49.90816 49.92120 49.97378 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 -0.642701 0.373601 0.272523 0.313129 0.300386 0.307112 -0.728942 0.306954 -0.671219 0.367384 0.368944 0.280673 -0.586960 0.327113 -0.723747 0.382746 -0.601745 0.354750 -0.00000 6.74367440e-01 1.92387141e-01 -4.08229428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7141 0.4890 -1.0376 2.0625 -32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982 4.2404 8.0943 -12.3347 -3.9465 -4.1866 -4.6982 -2.9074 -0.2587 -0.1751 12.1059 11.3358 -16.2207 5.6983 -0.4760 -1.5772 0.4433 -584.1451 -181.4666 -316.2390 -85.0110 -57.6615 16.5121 -25.1912 1.7245 -22.8189 -168.9469 -183.3414 -98.5632 0.6904 -5.1549 1.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8444107 6.123E-9 1.009E-5 -2.9325299,4.1737383,-1.2412084,1.1437591,-8.7710626,-1.8987695 C01 [X(H12O6)] -0.2234485 0.630499 0.4593227 0.000004442 -0.000005773 0.000018954 -0.000016872 -0.000010929 -0.000027657 0.000007707 0.000003467 -0.000000264 0.000000115 -0.000000911 -0.000001500 0.000004814 0.000000722 -0.000003557 0.000015066 -0.000005154 -0.000001411 0.000014368 -0.000000244 0.000012031 -0.000005995 0.000003455 0.000001451 -0.000001622 0.000018034 0.000015080 0.000001802 -0.000010346 -0.000013758 -0.000001087 -0.000000184 0.000003030 -0.000002714 -0.000004916 -0.000002727 -0.000002964 0.000001895 0.000018080 -0.000000422 0.000005521 -0.000018074 -0.000007308 -0.000006866 0.000007563 0.000003879 0.000013281 -0.000000498 -0.000026005 -0.000009110 -0.000013007 0.000012797 0.000008058 0.000006264 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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF3 gas 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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; Optimization 6Agua-solo CONF3 gas 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/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9815 0.9613 1.7533 1.7882 0.9614 0.9705 0.9715 0.9614 0.9978 0.9838 0.9604 1.8344 1.7847 1.6835 0.9728 1.9641 0.9854 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 2 2 8 10 10 12 9 5 5 10 13 4 4 14 6 6 11 9 1 1 1 2 7 7 7 9 9 9 10 13 13 13 14 15 15 15 17 17 17 18 3 16 16 7 8 11 11 12 18 18 13 10 14 14 15 14 16 16 11 18 18 17 106.4366 100.5864 123.2551 159.5258 128.131 103.9792 107.4517 107.3401 96.4657 135.0444 160.8692 102.4438 103.3177 105.0657 158.8492 123.8501 107.1656 101.6885 101.8473 104.4651 104.8726 156.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 7 1 7 1 11 16 11 16 17 15 17 15 3 5 3 5 -1 -1 -2 -2 172.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.9447 193.3352 187.5422 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 16 2 2 3 3 1 1 2 2 8 8 12 18 10 12 9 9 5 10 13 13 6 11 1 1 1 1 1 1 2 2 7 7 7 7 9 9 9 9 10 10 13 13 14 14 17 17 2 2 15 15 15 15 7 7 17 17 17 17 10 10 18 18 13 13 14 14 15 15 18 18 7 7 4 14 4 14 8 11 6 18 6 18 13 13 17 17 5 14 15 15 4 16 9 9 -129.3231 0.2282 177.2925 45.9109 -68.7297 159.8887 167.6376 41.6002 -31.8703 -138.819 -172.1391 80.9122 -152.7404 -11.3444 16.8418 139.3913 -49.0869 58.5923 37.0458 -69.9941 171.8781 -68.0126 -71.5138 35.2174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00058 0.00067 0.00110 0.00238 0.00252 0.00299 0.00448 0.00549 0.00657 0.01039 0.01095 0.01239 0.01378 0.01510 0.01657 0.01753 0.01793 0.01999 0.02085 0.02193 0.02318 0.02524 0.02743 0.03347 0.03716 0.04852 0.06212 0.06950 0.07330 0.07779 0.08348 0.09292 0.11518 0.13913 0.18759 0.41439 0.45035 0.45662 0.46862 0.48490 0.49301 0.49825 0.50182 0.54238 0.54259 0.54268 0.54538 Angle between quadratic step and forces= 71.97 degrees. 1 2 3 0.00151408 0.00000365 0.00000000 0.00000324 0.00000098 0.00000098 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85472 1.81660 3.31324 3.37915 1.81681 1.83395 1.83594 1.81679 1.88561 1.85920 1.81492 3.46649 3.37250 3.18129 1.83830 3.71160 1.86211 1.84868 1.85767 1.75556 2.15121 2.78425 2.23631 1.81478 1.87539 1.87344 1.68364 2.35697 2.80770 1.78798 1.80323 1.83374 2.77244 2.16159 1.87039 1.77480 1.77757 1.82326 1.83037 2.73006 3.01895 2.84392 3.37434 3.27323 -2.25711 0.00398 3.09434 0.80130 -1.19956 2.79059 2.92583 0.72606 -0.55624 -2.42285 -3.00439 1.41218 -2.66582 -0.19800 0.29395 2.43284 -0.85673 1.02263 0.64657 -1.22163 2.99984 -1.18704 -1.24815 0.61466 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -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 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00026 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00027 -0.00031 -0.00002 0.00078 -0.00000 -0.00004 -0.00023 -0.00019 -0.00178 0.00039 -0.00026 -0.00021 0.00015 0.00012 0.00073 0.00246 -0.00059 -0.00009 0.00008 0.00021 -0.00091 -0.00021 0.00001 0.00080 0.00048 -0.00008 0.00065 -0.00103 0.00007 0.00005 0.00020 0.00030 0.01006 0.00780 -0.00205 -0.00254 -0.00350 -0.00399 -0.00680 -0.00656 -0.00046 -0.00065 -0.00003 -0.00022 -0.00281 0.00067 -0.00079 0.00224 0.00003 0.00016 -0.00034 -0.00034 -0.00003 0.00057 0.00016 0.00089 0.00000 0.00001 0.00026 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00027 -0.00031 -0.00002 0.00078 -0.00000 -0.00004 -0.00023 -0.00019 -0.00178 0.00039 -0.00026 -0.00022 0.00015 0.00012 0.00073 0.00246 -0.00059 -0.00009 0.00008 0.00022 -0.00091 -0.00021 0.00001 0.00080 0.00048 -0.00008 0.00065 -0.00103 0.00007 0.00005 0.00020 0.00030 0.01006 0.00780 -0.00206 -0.00254 -0.00350 -0.00399 -0.00680 -0.00656 -0.00046 -0.00065 -0.00003 -0.00022 -0.00281 0.00067 -0.00079 0.00224 0.00003 0.00016 -0.00034 -0.00034 -0.00003 0.00057 0.00016 0.00089 1.85472 1.81661 3.31350 3.37923 1.81681 1.83395 1.83593 1.81678 1.88561 1.85918 1.81491 3.46641 3.37277 3.18098 1.83828 3.71238 1.86210 1.84864 1.85744 1.75537 2.14943 2.78464 2.23605 1.81456 1.87554 1.87356 1.68437 2.35943 2.80711 1.78789 1.80332 1.83396 2.77153 2.16138 1.87041 1.77560 1.77805 1.82318 1.83102 2.72903 3.01902 2.84397 3.37453 3.27353 -2.24705 0.01178 3.09228 0.79876 -1.20306 2.78660 2.91902 0.71950 -0.55670 -2.42350 -3.00442 1.41197 -2.66863 -0.19732 0.29316 2.43508 -0.85670 1.02279 0.64623 -1.22197 2.99981 -1.18647 -1.24799 0.61555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.007822 0.001515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342704e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 301.0186969867 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) -0.0153028291 0.000000 0.981474 0.000000 0.961303 1.556061 0.000000 3.280681 3.714894 3.856970 0.000000 3.429303 2.843915 4.297914 3.917786 0.000000 3.473559 3.222359 3.934794 2.733791 3.151806 0.000000 2.729319 1.788168 3.247992 4.465799 2.066883 2.939492 0.000000 3.477838 2.498972 3.852496 5.417512 2.727139 3.685047 0.961403 0.000000 5.672064 5.105328 6.375386 4.833577 3.024473 3.067311 3.875138 4.258682 0.000000 5.109591 4.580912 5.900059 4.344854 2.207544 3.012206 3.489601 3.989196 0.983846 0.000000 3.041874 2.248387 3.508912 4.132452 2.310538 2.109388 0.997821 1.579664 3.285281 3.087406 0.000000 6.487004 5.980004 7.214762 5.267329 3.770568 3.765618 4.816583 5.207304 0.960416 1.566395 4.231856 0.000000 3.926339 3.520043 4.836961 3.594776 0.970487 3.183001 2.933544 3.638665 2.733249 1.784652 2.957457 3.297704 0.000000 3.410818 3.209466 4.313978 2.624048 1.524170 2.667861 3.049623 3.908482 3.077963 2.243614 2.949157 3.624716 0.972786 0.000000 2.705407 2.940827 3.371154 0.961413 3.081433 1.995285 3.518978 4.468014 4.150537 3.649537 3.181711 4.710601 2.892720 1.964092 0.000000 1.753291 2.160927 2.417977 1.566683 3.122381 2.406509 3.174708 4.113581 4.744083 4.201223 3.040559 5.414130 3.198687 2.369140 0.985385 0.000000 3.890679 3.415559 4.293876 3.687114 3.205738 0.971537 2.661599 3.205934 2.758883 2.907271 1.683468 3.556575 3.398571 3.143415 2.889461 3.169699 0.000000 4.594361 4.073961 5.111894 4.032630 3.113731 1.541341 3.060441 3.537648 1.834387 2.177014 2.153257 2.604004 3.138182 3.059365 3.271471 3.734122 0.978278 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:2.7884,-.0823,.1722;2.1555,-.8216,.2998;3.4759,-.4109,-.4139;1.107,2.6272,-.5985;-.3369,-.3013,1.5667;-.2153,.4112,-1.5011;.601,-1.7025,.3714;.4587,-2.6512,.4345;-2.8791,-.0517,-.0526;-2.2862,.2331,.6791;.1028,-1.3778,-.4298;-3.6708,.4901,-.0067;-.805,.5469,1.6239;-.2693,1.1366,1.0657;.858,1.713,-.4359;1.6888,1.2111,-.2659;-.6448,-.452,-1.6206;-1.5582,-.3173,-1.2974; 2.2889866 1.1666795 1.1079584 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= 3.11D-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 -458.844410747077 -458.844410747 1 4.573756838329e+02 -1.687492473719e+03 4.702689849812e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.67D+01 1.33D+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= 1.17D+00 1.81D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.03D-02 1.16D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.06D-05 6.14D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.53D-08 2.16D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.45D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.46D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.714 -0.696 51.536 0.032 -1.393 47.764 64.099 -0.777 62.462 -0.262 -1.812 56.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1347.800S Fri Sep 30 02:13:48 2022 -19.14324 -19.13909 -19.13842 -19.11854 -19.11539 -19.11536 -1.03982 -1.02806 -1.02225 -1.01232 -1.00398 -0.99537 -0.56828 -0.55393 -0.54436 -0.53956 -0.52286 -0.52046 -0.44491 -0.41657 -0.41391 -0.39409 -0.39266 -0.36771 -0.34154 -0.33951 -0.33101 -0.31962 -0.31248 -0.30837 -0.00306 0.02983 0.03420 0.05161 0.08009 0.09318 0.11146 0.12048 0.12563 0.12928 0.13263 0.15186 0.17104 0.17646 0.18126 0.19440 0.19914 0.20704 0.21394 0.21727 0.22582 0.22964 0.23647 0.24138 0.25019 0.26394 0.27205 0.27554 0.28654 0.30495 0.31404 0.33378 0.37485 0.40195 0.44053 0.48670 0.49368 0.50316 0.52735 0.54428 0.54783 0.54982 0.55673 0.57343 0.58480 0.61097 0.61596 0.63530 0.90754 0.91563 0.95070 0.96198 0.97480 0.98346 0.99158 1.00017 1.01702 1.02079 1.02873 1.04295 1.05020 1.06109 1.06369 1.08748 1.10166 1.12097 1.20768 1.23119 1.23248 1.26790 1.27523 1.30089 1.31968 1.33265 1.33763 1.36690 1.38002 1.38902 1.41111 1.43924 1.46210 1.47662 1.50458 1.53991 1.56122 1.59328 1.60067 1.62866 1.66364 1.68065 1.71089 1.74359 1.77192 1.78799 1.82783 1.84050 2.00644 2.01770 2.03064 2.04238 2.12603 2.16087 2.24172 2.27426 2.28937 2.30670 2.34732 2.41010 2.45828 2.46198 2.48280 2.49637 2.61045 2.65078 2.65848 2.68079 2.70558 2.76233 2.77619 2.82287 3.06000 3.07156 3.09144 3.09818 3.11368 3.12274 3.13829 3.15139 3.15845 3.17440 3.18480 3.22051 3.28778 3.30810 3.31832 3.32668 3.33801 3.38242 3.67139 3.67789 3.68864 3.71143 3.72866 3.77967 3.88562 3.90044 3.91197 3.91503 3.92872 3.93287 4.96146 4.97479 4.98219 5.01221 5.02246 5.05568 5.34624 5.36741 5.40235 5.41358 5.44039 5.45613 5.61497 5.64267 5.64995 5.65835 5.67404 5.68676 49.85400 49.87052 49.89300 49.90816 49.92120 49.97378 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 -0.642701 0.373601 0.272523 0.313129 0.300386 0.307112 -0.728942 0.306954 -0.671219 0.367384 0.368944 0.280673 -0.586960 0.327113 -0.723747 0.382746 -0.601745 0.354750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.003423 -0.053044 -0.023163 0.040539 -0.027872 0.060117 0.00000 6.74367396e-01 1.92387117e-01 -4.08229361e-01 5.77143572e+01 -6.96096302e-01 5.15359984e+01 3.19221780e-02 -1.39264147e+00 4.77637387e+01 -3.8124 0.0006 0.0008 0.0010 1.0323 1.6904 50.2837 63.4971 86.0024 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 50.2816 63.4969 86.0023 115.6724 132.7458 158.9907 200.5518 209.5450 225.1217 242.1136 249.9937 251.2783 261.9164 267.0038 297.1346 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13.131433 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7141 0.4890 -1.0376 2.0625 -32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982 4.2404 8.0943 -12.3347 -3.9465 -4.1866 -4.6982 -2.9075 -0.2587 -0.1751 12.1059 11.3358 -16.2207 5.6983 -0.4760 -1.5772 0.4433 -584.1450 -181.4666 -316.2390 -85.0110 -57.6615 16.5121 -25.1912 1.7245 -22.8189 -168.9469 -183.3413 -98.5632 0.6904 -5.1549 1.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8444107 1.384E-9 1.009E-5 0.1508732 0.1651319 -458.6792789 -458.6783347 -458.7325774 -2.9325293,4.1737378,-1.2412085,1.1437599,-8.7710636,-1.8987694 C01 [X(H12O6)] 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-0.000001417 0.000014354 -0.000000257 0.000012037 -0.000005995 0.000003466 0.000001446 -0.000001601 0.000018025 0.000015076 0.000001787 -0.000010338 -0.000013762 -0.000001076 -0.000000182 0.000003028 -0.000002721 -0.000004914 -0.000002716 -0.000002962 0.000001886 0.000018075 -0.000000424 0.000005527 -0.000018070 -0.000007311 -0.000006852 0.000007554 0.000003882 0.000013282 -0.000000495 -0.000026008 -0.000009110 -0.000012984 0.000012804 0.000008049 0.000006250 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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; 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 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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF3 gas 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 30 301.0186969867 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) -0.0153028291 0.000000 0.981474 0.000000 0.961303 1.556061 0.000000 3.280681 3.714894 3.856970 0.000000 3.429303 2.843915 4.297914 3.917786 0.000000 3.473559 3.222359 3.934794 2.733791 3.151806 0.000000 2.729319 1.788168 3.247992 4.465799 2.066883 2.939492 0.000000 3.477838 2.498972 3.852496 5.417512 2.727139 3.685047 0.961403 0.000000 5.672064 5.105328 6.375386 4.833577 3.024473 3.067311 3.875138 4.258682 0.000000 5.109591 4.580912 5.900059 4.344854 2.207544 3.012206 3.489601 3.989196 0.983846 0.000000 3.041874 2.248387 3.508912 4.132452 2.310538 2.109388 0.997821 1.579664 3.285281 3.087406 0.000000 6.487004 5.980004 7.214762 5.267329 3.770568 3.765618 4.816583 5.207304 0.960416 1.566395 4.231856 0.000000 3.926339 3.520043 4.836961 3.594776 0.970487 3.183001 2.933544 3.638665 2.733249 1.784652 2.957457 3.297704 0.000000 3.410818 3.209466 4.313978 2.624048 1.524170 2.667861 3.049623 3.908482 3.077963 2.243614 2.949157 3.624716 0.972786 0.000000 2.705407 2.940827 3.371154 0.961413 3.081433 1.995285 3.518978 4.468014 4.150537 3.649537 3.181711 4.710601 2.892720 1.964092 0.000000 1.753291 2.160927 2.417977 1.566683 3.122381 2.406509 3.174708 4.113581 4.744083 4.201223 3.040559 5.414130 3.198687 2.369140 0.985385 0.000000 3.890679 3.415559 4.293876 3.687114 3.205738 0.971537 2.661599 3.205934 2.758883 2.907271 1.683468 3.556575 3.398571 3.143415 2.889461 3.169699 0.000000 4.594361 4.073961 5.111894 4.032630 3.113731 1.541341 3.060441 3.537648 1.834387 2.177014 2.153257 2.604004 3.138182 3.059365 3.271471 3.734122 0.978278 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:2.7884,-.0823,.1722;2.1555,-.8216,.2998;3.4759,-.4109,-.4139;1.107,2.6272,-.5985;-.3369,-.3013,1.5667;-.2153,.4112,-1.5011;.601,-1.7025,.3714;.4587,-2.6512,.4345;-2.8791,-.0517,-.0526;-2.2862,.2331,.6791;.1028,-1.3778,-.4298;-3.6708,.4901,-.0067;-.805,.5469,1.6239;-.2693,1.1366,1.0657;.858,1.713,-.4359;1.6888,1.2111,-.2659;-.6448,-.452,-1.6206;-1.5582,-.3173,-1.2974; 2.2889866 1.1666795 1.1079584 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= 3.11D-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 -458.844410747083 -458.844410747 1 4.573756836887e+02 -1.687492474078e+03 4.702689854850e+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. PT42.200S Fri Sep 30 02:13:54 2022 -19.14324 -19.13909 -19.13842 -19.11854 -19.11539 -19.11536 -1.03982 -1.02806 -1.02225 -1.01232 -1.00398 -0.99537 -0.56828 -0.55393 -0.54436 -0.53956 -0.52286 -0.52046 -0.44491 -0.41657 -0.41391 -0.39409 -0.39266 -0.36771 -0.34154 -0.33951 -0.33101 -0.31962 -0.31248 -0.30837 -0.00306 0.02983 0.03420 0.05161 0.08009 0.09318 0.11146 0.12048 0.12563 0.12928 0.13263 0.15186 0.17104 0.17646 0.18126 0.19440 0.19914 0.20704 0.21394 0.21727 0.22582 0.22964 0.23647 0.24138 0.25019 0.26394 0.27205 0.27554 0.28654 0.30495 0.31404 0.33378 0.37485 0.40195 0.44053 0.48670 0.49368 0.50316 0.52735 0.54428 0.54783 0.54982 0.55673 0.57343 0.58480 0.61097 0.61596 0.63530 0.90754 0.91563 0.95070 0.96198 0.97480 0.98346 0.99158 1.00017 1.01702 1.02079 1.02873 1.04295 1.05020 1.06109 1.06369 1.08748 1.10166 1.12097 1.20768 1.23119 1.23248 1.26790 1.27523 1.30089 1.31968 1.33265 1.33763 1.36690 1.38002 1.38902 1.41111 1.43924 1.46210 1.47662 1.50458 1.53991 1.56122 1.59328 1.60067 1.62866 1.66364 1.68065 1.71089 1.74359 1.77192 1.78799 1.82783 1.84050 2.00644 2.01770 2.03064 2.04238 2.12603 2.16087 2.24172 2.27426 2.28937 2.30670 2.34732 2.41010 2.45828 2.46198 2.48280 2.49637 2.61045 2.65078 2.65848 2.68079 2.70558 2.76233 2.77619 2.82287 3.06000 3.07156 3.09144 3.09818 3.11368 3.12274 3.13829 3.15139 3.15845 3.17440 3.18480 3.22051 3.28778 3.30810 3.31832 3.32668 3.33801 3.38242 3.67139 3.67789 3.68864 3.71143 3.72866 3.77967 3.88562 3.90044 3.91197 3.91503 3.92872 3.93287 4.96146 4.97479 4.98219 5.01221 5.02246 5.05568 5.34624 5.36741 5.40235 5.41358 5.44039 5.45613 5.61497 5.64267 5.64995 5.65835 5.67404 5.68676 49.85400 49.87052 49.89300 49.90816 49.92120 49.97378 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 -0.642701 0.373601 0.272523 0.313129 0.300386 0.307112 -0.728942 0.306954 -0.671219 0.367384 0.368944 0.280673 -0.586961 0.327113 -0.723747 0.382746 -0.601745 0.354750 -0.00000 1.7141 0.4890 -1.0376 2.0625 -32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982 4.2404 8.0943 -12.3347 -3.9465 -4.1866 -4.6982 -2.9075 -0.2587 -0.1751 12.1059 11.3358 -16.2207 5.6983 -0.4760 -1.5772 0.4433 -584.1451 -181.4666 -316.2390 -85.0110 -57.6615 16.5121 -25.1912 1.7245 -22.8189 -168.9469 -183.3414 -98.5632 0.6904 -5.1549 1.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8444107 RMSD=9.995e-10 Dipole=-0.2234486,0.630499,0.4593227 Quadrupole=-2.9325293,4.1737383,-1.2412091,1.1437591,-8.7710627,-1.8987697 PG=C01 [X(H12O6)] 0 -2.2371298497 1.2324778187 1.1222536893 0 -1.9679994846 0.2912713243 1.192900653 0 -2.4528350731 1.5213303832 2.0133983258 0 0.0079577769 2.8436454168 -0.6459625511 0 -0.7705933696 -0.9741610134 -1.054932177 0 1.1798184311 0.7725381865 0.6997237671 0 -0.9885939419 -1.1908623074 0.9889660333 0 -1.0897530111 -2.0355371503 1.4368352405 0 2.218085207 -1.4224450265 -1.1744285649 0 1.361488605 -1.1754785006 -1.5906060203 0 -0.0513779624 -0.8829907468 1.1389240826 0 2.8885120075 -1.3953875578 -1.8615929295 0 -0.2983409086 -0.5506348759 -1.7894035924 0 -0.2516009396 0.3822140308 -1.5175199823 0 -0.0680790245 1.9378927577 -0.3326817552 0 -0.8958412005 1.8826042538 0.1990484174 0 1.4263448104 -0.0774313862 1.1005486737 0 1.9432731582 -0.5339960426 0.4067462061 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 geom=checkguess=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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF3 gas 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 30 301.0186969867 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) -0.0153028291 0.000000 0.981474 0.000000 0.961303 1.556061 0.000000 3.280681 3.714894 3.856970 0.000000 3.429303 2.843915 4.297914 3.917786 0.000000 3.473559 3.222359 3.934794 2.733791 3.151806 0.000000 2.729319 1.788168 3.247992 4.465799 2.066883 2.939492 0.000000 3.477838 2.498972 3.852496 5.417512 2.727139 3.685047 0.961403 0.000000 5.672064 5.105328 6.375386 4.833577 3.024473 3.067311 3.875138 4.258682 0.000000 5.109591 4.580912 5.900059 4.344854 2.207544 3.012206 3.489601 3.989196 0.983846 0.000000 3.041874 2.248387 3.508912 4.132452 2.310538 2.109388 0.997821 1.579664 3.285281 3.087406 0.000000 6.487004 5.980004 7.214762 5.267329 3.770568 3.765618 4.816583 5.207304 0.960416 1.566395 4.231856 0.000000 3.926339 3.520043 4.836961 3.594776 0.970487 3.183001 2.933544 3.638665 2.733249 1.784652 2.957457 3.297704 0.000000 3.410818 3.209466 4.313978 2.624048 1.524170 2.667861 3.049623 3.908482 3.077963 2.243614 2.949157 3.624716 0.972786 0.000000 2.705407 2.940827 3.371154 0.961413 3.081433 1.995285 3.518978 4.468014 4.150537 3.649537 3.181711 4.710601 2.892720 1.964092 0.000000 1.753291 2.160927 2.417977 1.566683 3.122381 2.406509 3.174708 4.113581 4.744083 4.201223 3.040559 5.414130 3.198687 2.369140 0.985385 0.000000 3.890679 3.415559 4.293876 3.687114 3.205738 0.971537 2.661599 3.205934 2.758883 2.907271 1.683468 3.556575 3.398571 3.143415 2.889461 3.169699 0.000000 4.594361 4.073961 5.111894 4.032630 3.113731 1.541341 3.060441 3.537648 1.834387 2.177014 2.153257 2.604004 3.138182 3.059365 3.271471 3.734122 0.978278 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:2.7884,-.0823,.1722;2.1555,-.8216,.2998;3.4759,-.4109,-.4139;1.107,2.6272,-.5985;-.3369,-.3013,1.5667;-.2153,.4112,-1.5011;.601,-1.7025,.3714;.4587,-2.6512,.4345;-2.8791,-.0517,-.0526;-2.2862,.2331,.6791;.1028,-1.3778,-.4298;-3.6708,.4901,-.0067;-.805,.5469,1.6239;-.2693,1.1366,1.0657;.858,1.713,-.4359;1.6888,1.2111,-.2659;-.6448,-.452,-1.6206;-1.5582,-.3173,-1.2974; 2.2889866 1.1666795 1.1079584 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= 3.11D-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 -458.844410747083 -458.844410747 1 4.573756836887e+02 -1.687492474078e+03 4.702689854850e+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 7.4656 166.07 0.0440 0.000 30 31 0.69186 -458.570055935 2 Singlet-A 7.6079 162.97 0.0306 0.000 28 31 0.20523 29 31 0.65710 29 33 -0.10834 3 Singlet-A 7.7645 159.68 0.0309 0.000 28 31 0.64046 28 33 -0.13881 29 31 -0.16735 29 33 0.14861 4 Singlet-A 7.8801 157.34 0.0485 0.000 26 31 -0.13696 27 31 0.65998 27 33 0.10861 5 Singlet-A 8.0779 153.49 0.0260 0.000 25 31 0.18175 25 32 0.12672 26 31 0.61328 27 31 0.12722 27 32 -0.17588 6 Singlet-A 8.1429 152.26 0.0852 0.000 25 31 0.62715 26 31 -0.17376 26 32 0.16016 27 33 0.10918 7 Singlet-A 8.3228 148.97 0.0256 0.000 28 31 -0.16444 28 33 -0.21080 28 34 0.13378 29 31 0.16653 29 33 0.42537 29 34 -0.22016 30 33 -0.32917 30 34 0.13110 8 Singlet-A 8.4230 147.20 0.0054 0.000 29 32 0.17136 30 32 0.67475 9 Singlet-A 8.5399 145.18 0.0163 0.000 28 32 -0.20484 29 32 -0.39353 29 33 0.26734 30 33 0.43277 10 Singlet-A 8.5737 144.61 0.0377 0.000 28 32 0.20847 29 32 0.45807 29 33 0.23991 30 32 -0.10150 30 33 0.38468 11 Singlet-A 8.7767 141.26 0.0103 0.000 28 33 0.59462 29 33 0.30841 30 33 -0.10192 12 Singlet-A 8.7884 141.08 0.0036 0.000 28 32 0.60474 29 32 -0.30732 13 Singlet-A 8.8814 139.60 0.0006 0.000 24 31 0.10247 25 31 0.13944 26 31 0.14486 26 34 0.12133 27 32 0.58941 27 33 -0.16552 28 32 -0.14902 14 Singlet-A 8.9214 138.97 0.0117 0.000 24 31 -0.26692 25 31 -0.11465 25 32 -0.10397 26 31 0.14809 26 32 0.26498 27 32 0.16461 27 33 0.37865 27 34 0.23427 28 34 0.11748 30 34 -0.17848 15 Singlet-A 9.0001 137.76 0.0049 0.000 24 31 0.28771 25 31 -0.14239 25 32 0.23134 25 34 -0.13474 26 32 0.49596 27 31 0.12413 27 33 -0.12045 16 Singlet-A 9.0403 137.15 0.0020 0.000 24 31 0.50149 25 32 -0.12256 25 33 0.14980 25 34 0.12171 26 32 -0.12223 26 33 -0.10509 27 31 -0.10276 27 33 0.28039 27 34 0.14650 30 34 0.13441 17 Singlet-A 9.0964 136.30 0.0023 0.000 24 31 -0.18362 26 32 0.13038 29 34 0.11218 30 33 0.10798 30 34 0.63619 18 Singlet-A 9.1757 135.12 0.0183 0.000 25 32 0.54428 26 32 -0.14783 26 34 -0.11819 27 32 0.22691 27 33 0.17699 29 34 -0.20832 19 Singlet-A 9.2114 134.60 0.0015 0.000 25 32 0.20303 26 32 -0.12989 28 33 -0.15232 29 33 0.19295 29 34 0.59273 20 Singlet-A 9.3646 132.40 0.0030 0.000 25 33 0.52149 25 34 0.10820 26 33 -0.12624 27 33 -0.32775 27 34 0.12644 28 34 0.18574 PT1283.500S Fri Sep 30 02:16:42 2022 -19.14324 -19.13909 -19.13842 -19.11854 -19.11539 -19.11536 -1.03982 -1.02806 -1.02225 -1.01232 -1.00398 -0.99537 -0.56828 -0.55393 -0.54436 -0.53956 -0.52286 -0.52046 -0.44491 -0.41657 -0.41391 -0.39409 -0.39266 -0.36771 -0.34154 -0.33951 -0.33101 -0.31962 -0.31248 -0.30837 -0.00306 0.02983 0.03420 0.05161 0.08009 0.09318 0.11146 0.12048 0.12563 0.12928 0.13263 0.15186 0.17104 0.17646 0.18126 0.19440 0.19914 0.20704 0.21394 0.21727 0.22582 0.22964 0.23647 0.24138 0.25019 0.26394 0.27205 0.27554 0.28654 0.30495 0.31404 0.33378 0.37485 0.40195 0.44053 0.48670 0.49368 0.50316 0.52735 0.54428 0.54783 0.54982 0.55673 0.57343 0.58480 0.61097 0.61596 0.63530 0.90754 0.91563 0.95070 0.96198 0.97480 0.98346 0.99158 1.00017 1.01702 1.02079 1.02873 1.04295 1.05020 1.06109 1.06369 1.08748 1.10166 1.12097 1.20768 1.23119 1.23248 1.26790 1.27523 1.30089 1.31968 1.33265 1.33763 1.36690 1.38002 1.38902 1.41111 1.43924 1.46210 1.47662 1.50458 1.53991 1.56122 1.59328 1.60067 1.62866 1.66364 1.68065 1.71089 1.74359 1.77192 1.78799 1.82783 1.84050 2.00644 2.01770 2.03064 2.04238 2.12603 2.16087 2.24172 2.27426 2.28937 2.30670 2.34732 2.41010 2.45828 2.46198 2.48280 2.49637 2.61045 2.65078 2.65848 2.68079 2.70558 2.76233 2.77619 2.82287 3.06000 3.07156 3.09144 3.09818 3.11368 3.12274 3.13829 3.15139 3.15845 3.17440 3.18480 3.22051 3.28778 3.30810 3.31832 3.32668 3.33801 3.38242 3.67139 3.67789 3.68864 3.71143 3.72866 3.77967 3.88562 3.90044 3.91197 3.91503 3.92872 3.93287 4.96146 4.97479 4.98219 5.01221 5.02246 5.05568 5.34624 5.36741 5.40235 5.41358 5.44039 5.45613 5.61497 5.64267 5.64995 5.65835 5.67404 5.68676 49.85400 49.87052 49.89300 49.90816 49.92120 49.97378 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 -0.642701 0.373601 0.272523 0.313129 0.300386 0.307112 -0.728942 0.306954 -0.671219 0.367384 0.368944 0.280673 -0.586961 0.327113 -0.723747 0.382746 -0.601745 0.354750 -0.00000 1.7141 0.4890 -1.0376 2.0625 -32.6753 -28.8213 -49.2504 -3.9465 -4.1866 -4.6982 4.2404 8.0943 -12.3347 -3.9465 -4.1866 -4.6982 -2.9075 -0.2587 -0.1751 12.1059 11.3358 -16.2207 5.6983 -0.4760 -1.5772 0.4433 -584.1451 -181.4666 -316.2390 -85.0110 -57.6615 16.5121 -25.1912 1.7245 -22.8189 -168.9469 -183.3414 -98.5632 0.6904 -5.1549 1.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8444107 RMSD=9.995e-10 PG=C01 [X(H12O6)] 0 -2.2371298497 1.2324778187 1.1222536893 0 -1.9679994846 0.2912713243 1.192900653 0 -2.4528350731 1.5213303832 2.0133983258 0 0.0079577769 2.8436454168 -0.6459625511 0 -0.7705933696 -0.9741610134 -1.054932177 0 1.1798184311 0.7725381865 0.6997237671 0 -0.9885939419 -1.1908623074 0.9889660333 0 -1.0897530111 -2.0355371503 1.4368352405 0 2.218085207 -1.4224450265 -1.1744285649 0 1.361488605 -1.1754785006 -1.5906060203 0 -0.0513779624 -0.8829907468 1.1389240826 0 2.8885120075 -1.3953875578 -1.8615929295 0 -0.2983409086 -0.5506348759 -1.7894035924 0 -0.2516009396 0.3822140308 -1.5175199823 0 -0.0680790245 1.9378927577 -0.3326817552 0 -0.8958412005 1.8826042538 0.1990484174 0 1.4263448104 -0.0774313862 1.1005486737 0 1.9432731582 -0.5339960426 0.4067462061 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 geom=checkguess=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:-2.2371,1.2325,1.1223;-1.968,.2913,1.1929;-2.4528,1.5213,2.0134;.008,2.8436,-.646;-.7706,-.9742,-1.0549;1.1798,.7725,.6997;-.9886,-1.1909,.989;-1.0898,-2.0355,1.4368;2.2181,-1.4224,-1.1744;1.3615,-1.1755,-1.5906;-.0514,-.883,1.1389;2.8885,-1.3954,-1.8616;-.2983,-.5506,-1.7894;-.2516,.3822,-1.5175;-.0681,1.9379,-.3327;-.8958,1.8826,.199;1.4263,-.0774,1.1005;1.9433,-.534,.4067; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF3 gas 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 30 301.0186969867 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) -0.0153028291 0.000000 0.981474 0.000000 0.961303 1.556061 0.000000 3.280681 3.714894 3.856970 0.000000 3.429303 2.843915 4.297914 3.917786 0.000000 3.473559 3.222359 3.934794 2.733791 3.151806 0.000000 2.729319 1.788168 3.247992 4.465799 2.066883 2.939492 0.000000 3.477838 2.498972 3.852496 5.417512 2.727139 3.685047 0.961403 0.000000 5.672064 5.105328 6.375386 4.833577 3.024473 3.067311 3.875138 4.258682 0.000000 5.109591 4.580912 5.900059 4.344854 2.207544 3.012206 3.489601 3.989196 0.983846 0.000000 3.041874 2.248387 3.508912 4.132452 2.310538 2.109388 0.997821 1.579664 3.285281 3.087406 0.000000 6.487004 5.980004 7.214762 5.267329 3.770568 3.765618 4.816583 5.207304 0.960416 1.566395 4.231856 0.000000 3.926339 3.520043 4.836961 3.594776 0.970487 3.183001 2.933544 3.638665 2.733249 1.784652 2.957457 3.297704 0.000000 3.410818 3.209466 4.313978 2.624048 1.524170 2.667861 3.049623 3.908482 3.077963 2.243614 2.949157 3.624716 0.972786 0.000000 2.705407 2.940827 3.371154 0.961413 3.081433 1.995285 3.518978 4.468014 4.150537 3.649537 3.181711 4.710601 2.892720 1.964092 0.000000 1.753291 2.160927 2.417977 1.566683 3.122381 2.406509 3.174708 4.113581 4.744083 4.201223 3.040559 5.414130 3.198687 2.369140 0.985385 0.000000 3.890679 3.415559 4.293876 3.687114 3.205738 0.971537 2.661599 3.205934 2.758883 2.907271 1.683468 3.556575 3.398571 3.143415 2.889461 3.169699 0.000000 4.594361 4.073961 5.111894 4.032630 3.113731 1.541341 3.060441 3.537648 1.834387 2.177014 2.153257 2.604004 3.138182 3.059365 3.271471 3.734122 0.978278 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:2.7884,-.0823,.1722;2.1555,-.8216,.2998;3.4759,-.4109,-.4139;1.107,2.6272,-.5985;-.3369,-.3013,1.5667;-.2153,.4112,-1.5011;.601,-1.7025,.3714;.4587,-2.6512,.4345;-2.8791,-.0517,-.0526;-2.2862,.2331,.6791;.1028,-1.3778,-.4298;-3.6708,.4901,-.0067;-.805,.5469,1.6239;-.2693,1.1366,1.0657;.858,1.713,-.4359;1.6888,1.2111,-.2659;-.6448,-.452,-1.6206;-1.5582,-.3173,-1.2974; 2.2889866 1.1666795 1.1079584 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= 2.01D-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 -458.849284565052 -458.863405792054 -0.014121227002 -458.863506798706 -0.000101006652 -458.863562780374 -0.000055981668 -458.863575021293 -0.000012240919 -458.863575225530 -0.000000204236 -458.863575265816 -0.000000040286 -458.863575270150 -0.000000004334 -458.863575270184 -0.000000000033 -458.863575270 9 4.573228847447e+02 -1.687560075295e+03 4.703702211220e+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. PT520.100S Fri Sep 30 02:17:57 2022 -19.14140 -19.13743 -19.13718 -19.11765 -19.11497 -19.11474 -1.03722 -1.02527 -1.01985 -1.00995 -1.00193 -0.99316 -0.56554 -0.55101 -0.54182 -0.53716 -0.52097 -0.51853 -0.44405 -0.41561 -0.41340 -0.39403 -0.39253 -0.36793 -0.34061 -0.33827 -0.33039 -0.31918 -0.31238 -0.30837 -0.00342 0.02891 0.03342 0.05094 0.07876 0.09269 0.11149 0.11985 0.12556 0.12916 0.13221 0.15150 0.16995 0.17519 0.17891 0.19264 0.19715 0.20388 0.20994 0.21146 0.22296 0.22721 0.23268 0.23896 0.24792 0.26210 0.27049 0.27211 0.28203 0.29835 0.30825 0.32778 0.35823 0.38991 0.42689 0.46592 0.46627 0.47766 0.49803 0.50442 0.51170 0.51793 0.52593 0.53203 0.54064 0.56485 0.57512 0.57757 0.59862 0.60744 0.62131 0.62334 0.68627 0.69880 0.70410 0.72037 0.73633 0.74116 0.77222 0.79180 0.79811 0.81118 0.81282 0.81820 0.83558 0.84807 0.86480 0.87580 0.88900 0.90307 0.91279 0.91884 0.93053 0.94532 0.94722 0.96912 0.97839 0.99541 1.00376 1.01593 1.02149 1.03165 1.04081 1.06221 1.07391 1.08368 1.09044 1.09993 1.12102 1.13642 1.15574 1.16702 1.17510 1.19133 1.20477 1.22094 1.22963 1.24101 1.25334 1.25884 1.28625 1.29932 1.30645 1.32828 1.35098 1.35267 1.38337 1.39295 1.40465 1.43248 1.44374 1.47354 1.49930 1.53203 1.53577 1.54321 1.55223 1.56574 1.56923 1.59695 1.64899 1.67394 1.70267 1.76691 1.78458 1.81095 1.84717 1.90313 1.93231 1.95125 1.96498 2.01870 2.05925 2.11186 2.12896 2.20187 2.24166 2.28060 2.65619 2.67608 2.70692 2.71290 2.73687 2.75862 2.79864 2.83913 2.85012 2.87439 2.91469 2.99502 3.06794 3.09156 3.14214 3.14698 3.17519 3.20590 3.21766 3.25167 3.26610 3.29746 3.32024 3.32883 3.35706 3.36709 3.38616 3.39630 3.41694 3.42245 3.43166 3.45057 3.45749 3.46537 3.47553 3.48505 3.50036 3.51436 3.52660 3.54892 3.57879 3.59483 3.76375 3.79925 3.82893 3.84330 3.86733 3.94011 4.00095 4.02085 4.02350 4.04853 4.08912 4.12812 4.13494 4.15507 4.15917 4.19874 4.25189 4.27474 4.30906 4.32535 4.35862 4.37450 4.39752 4.41446 4.62115 4.62356 4.63907 4.64501 4.69683 4.72962 4.78973 4.81810 4.83028 4.85897 4.87073 4.87724 5.03216 5.04275 5.05498 5.09015 5.09171 5.11182 5.14004 5.15281 5.17008 5.18723 5.21197 5.23408 5.25489 5.27062 5.27109 5.28442 5.29941 5.31402 5.32796 5.33659 5.34978 5.36066 5.38582 5.39450 5.41442 5.42618 5.45145 5.46315 5.47663 5.49748 5.50330 5.52958 5.54371 5.58097 5.59589 5.60991 5.61085 5.61537 5.65163 5.72346 5.74241 5.74869 5.75827 5.77552 5.78482 5.80316 5.82294 5.86174 6.90407 6.94383 6.95462 6.97423 7.00392 7.01339 7.03130 7.04098 7.06221 7.07543 7.08930 7.13746 14.33661 14.34338 14.34402 14.35483 14.37266 14.38767 14.39689 14.40332 14.40898 14.42269 14.43243 14.43617 14.44374 14.45966 14.47034 14.47341 14.49205 14.51007 14.65290 14.66559 14.67254 14.68062 14.69899 14.70327 15.03625 15.05276 15.06033 15.07704 15.09050 15.10527 49.98999 49.99986 50.00387 50.02750 50.04093 50.07212 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 -0.650925 0.400695 0.230278 0.260743 0.269182 0.274898 -0.687264 0.257752 -0.666071 0.411926 0.427698 0.232732 -0.570723 0.303761 -0.649360 0.408623 -0.603088 0.349141 -0.00000 1.6427 0.4449 -0.9654 1.9566 -32.5704 -28.9198 -48.4487 -3.6002 -3.8896 -4.4331 4.0759 7.7265 -11.8024 -3.6002 -3.8896 -4.4331 -2.6441 -0.1235 -0.0594 11.4591 10.8679 -15.6994 5.3244 -0.6880 -1.4886 0.2124 -582.5394 -183.1255 -310.6886 -79.7786 -53.7398 16.2904 -24.9052 0.9868 -20.8109 -169.2517 -182.0936 -97.5231 1.4834 -4.8138 1.7656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8635753 RMSD=9.717e-09 Dipole=-0.222922,0.5926569,0.4377629 Quadrupole=-2.7624432,4.031616,-1.2691728,0.9916529,-8.2942659,-1.8583168 PG=C01 [X(H12O6)] 0 -2.2371298497 1.2324778187 1.1222536893 0 -1.9679994846 0.2912713243 1.192900653 0 -2.4528350731 1.5213303832 2.0133983258 0 0.0079577769 2.8436454168 -0.6459625511 0 -0.7705933696 -0.9741610134 -1.054932177 0 1.1798184311 0.7725381865 0.6997237671 0 -0.9885939419 -1.1908623074 0.9889660333 0 -1.0897530111 -2.0355371503 1.4368352405 0 2.218085207 -1.4224450265 -1.1744285649 0 1.361488605 -1.1754785006 -1.5906060203 0 -0.0513779624 -0.8829907468 1.1389240826 0 2.8885120075 -1.3953875578 -1.8615929295 0 -0.2983409086 -0.5506348759 -1.7894035924 0 -0.2516009396 0.3822140308 -1.5175199823 0 -0.0680790245 1.9378927577 -0.3326817552 0 -0.8958412005 1.8826042538 0.1990484174 0 1.4263448104 -0.0774313862 1.1005486737 0 1.9432731582 -0.5339960426 0.4067462061