Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-solo CONF30 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:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212855/Gau-9033.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212855/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF30 #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 CONF30 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 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.9578 0.9722 1.9072 1.8557 1.6259 0.9972 1.0036 1.5906 1.8612 0.974 0.9739 0.9579 1.8354 0.9585 0.9946 1.6549 0.9588 0.959 0.9726 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 7 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 3 18 18 13 17 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 17 105.8958 112.048 98.6429 163.9676 163.8861 98.202 113.7602 105.8809 114.4101 105.8641 105.7498 99.9443 95.7098 126.8702 103.2798 106.4167 120.8963 108.8007 104.8634 112.714 103.6563 104.1746 106.6917 162.5647 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 A25 A26 A27 A28 A29 A30 A31 A32 9 13 7 9 9 13 7 9 4 5 8 12 4 5 8 12 15 15 13 17 15 15 13 17 1 6 9 5 1 6 9 5 -1 -1 -1 -1 -2 -2 -2 -2 173.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2911 169.879 171.5315 177.7636 181.5138 190.1611 176.4772 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 18 2 3 1 1 1 6 6 6 11 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 14 17 17 7 7 6 12 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 17 17 3 3 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 15 15 7 7 17 17 18 18 13 13 17 17 5 8 14 3 5 14 3 5 14 5 16 5 16 6 18 6 18 4 16 4 16 4 16 8 11 12 18 1 1 -123.4661 -7.4848 100.2236 -10.9045 -60.032 44.5582 -179.3832 -36.7343 63.726 -176.0266 78.085 178.5453 -61.2073 99.5268 -141.8297 -16.3849 102.2587 61.5982 -46.6453 -57.9065 -166.1499 63.6457 -51.3781 -33.9861 -149.0099 -162.8005 82.1757 -7.3765 -118.8162 -64.2265 47.2564 -28.7264 80.5398 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|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 312 210 297.4497294367 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= 3.52D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00138 0.00218 0.00424 0.00502 0.00713 0.00905 0.01219 0.01445 0.01592 0.02303 0.02362 0.02672 0.03050 0.03533 0.03969 0.04885 0.05134 0.05374 0.05459 0.06012 0.06053 0.06461 0.06874 0.07744 0.08232 0.08845 0.09006 0.09372 0.10315 0.10425 0.11033 0.13452 0.16236 0.18392 0.19474 0.45067 0.45618 0.47717 0.49644 0.50424 0.51466 0.51984 0.55684 0.55728 0.55855 0.55971 0.56210 -9.31899236e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81591 1.84324 3.59221 3.53420 3.17530 1.87568 1.88776 3.11908 3.53634 1.84281 1.84533 1.81578 3.50937 1.81592 1.87748 3.19749 1.81766 1.81777 1.84145 1.86202 2.19095 1.80284 2.80729 2.80174 1.77628 2.21432 1.86227 2.14518 1.87823 1.86179 1.75530 1.61391 2.22478 1.85866 1.85637 2.10467 1.91565 1.83796 2.04374 1.85853 1.80963 1.89379 2.78337 2.99514 3.05268 2.90733 2.98352 3.10967 3.17240 3.28263 3.13395 -2.72513 -0.38697 2.17370 0.04278 -0.84685 1.02563 -2.94602 -0.65590 1.09921 -3.05293 1.65438 -2.87370 -0.74265 1.91682 -2.19920 -0.24906 1.91810 1.07238 -0.83731 -1.22983 -3.13953 1.10062 -0.97025 -0.55195 -2.62282 -2.83099 1.38133 -0.24949 -2.37096 -1.03407 0.96219 -0.72829 1.24259 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00044 0.00002 -0.00048 0.00005 -0.00006 0.00023 -0.00032 0.00002 0.00001 -0.00000 -0.00030 0.00000 0.00003 -0.00014 -0.00001 -0.00001 0.00002 0.00007 0.00007 0.00013 -0.00024 0.00006 -0.00006 -0.00036 0.00003 0.00001 0.00008 0.00000 -0.00018 0.00000 0.00001 0.00004 0.00010 -0.00000 0.00036 0.00007 0.00055 0.00002 0.00000 0.00003 0.00002 -0.00007 -0.00019 0.00014 -0.00017 0.00041 0.00005 0.00001 0.00016 -0.00081 -0.00060 0.00031 0.00004 0.00042 0.00044 0.00045 0.00006 -0.00012 0.00007 -0.00041 -0.00059 -0.00041 -0.00035 0.00059 -0.00030 0.00064 0.00031 0.00031 0.00024 0.00024 0.00013 -0.00057 0.00021 -0.00049 0.00010 -0.00060 -0.00032 -0.00005 0.00020 0.00024 0.00025 0.00029 -0.00000 -0.00001 -0.00023 0.00010 -0.00019 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00012 -0.00008 0.00006 0.00016 -0.00024 0.00001 0.00006 -0.00031 -0.00009 0.00008 0.00001 -0.00007 0.00008 0.00007 -0.00013 -0.00001 0.00001 -0.00001 -0.00006 0.00004 -0.00014 -0.00004 0.00014 -0.00018 -0.00031 0.00026 -0.00031 0.00007 -0.00001 -0.00010 -0.00015 -0.00005 0.00007 -0.00008 0.00002 0.00012 -0.00011 0.00003 0.00010 0.00017 -0.00018 -0.00010 -0.00003 -0.00028 -0.00029 0.00002 0.00001 -0.00021 -0.00022 -0.00003 -0.00004 -0.00000 0.00004 -0.00002 0.00003 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00016 0.00021 0.00011 -0.00000 -0.00002 -0.00067 0.00012 -0.00067 0.00008 -0.00007 0.00019 -0.00029 0.00002 0.00001 -0.00000 -0.00031 0.00001 0.00004 -0.00007 -0.00001 -0.00001 0.00003 0.00008 0.00009 0.00024 -0.00032 0.00012 0.00010 -0.00060 0.00003 0.00007 -0.00024 -0.00009 -0.00010 0.00002 -0.00006 0.00012 0.00017 -0.00013 0.00035 0.00008 0.00054 -0.00003 0.00005 -0.00011 -0.00001 0.00007 -0.00037 -0.00016 0.00009 0.00011 0.00012 0.00000 0.00006 -0.00096 -0.00065 0.00038 -0.00004 0.00044 0.00056 0.00033 0.00009 -0.00001 0.00024 -0.00059 -0.00069 -0.00044 -0.00063 0.00030 -0.00027 0.00066 0.00011 0.00010 0.00021 0.00020 0.00013 -0.00053 0.00019 -0.00047 0.00011 -0.00055 -0.00036 -0.00007 0.00020 0.00009 0.00045 0.00039 1.81591 1.84323 3.59154 3.53432 3.17463 1.87576 1.88769 3.11927 3.53605 1.84283 1.84534 1.81578 3.50907 1.81593 1.87752 3.19742 1.81764 1.81776 1.84148 1.86210 2.19104 1.80308 2.80697 2.80186 1.77638 2.21372 1.86231 2.14526 1.87799 1.86170 1.75520 1.61393 2.22472 1.85878 1.85655 2.10454 1.91600 1.83804 2.04428 1.85850 1.80967 1.89368 2.78336 2.99521 3.05230 2.90717 2.98361 3.10978 3.17252 3.28263 3.13401 -2.72610 -0.38762 2.17408 0.04274 -0.84641 1.02618 -2.94569 -0.65581 1.09919 -3.05269 1.65380 -2.87439 -0.74309 1.91619 -2.19890 -0.24933 1.91876 1.07249 -0.83722 -1.22962 -3.13933 1.10075 -0.97078 -0.55176 -2.62329 -2.83088 1.38078 -0.24984 -2.37104 -1.03386 0.96228 -0.72784 1.24298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.000979 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.619963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.9609 0.9754 1.9009 1.8702 1.6803 0.9926 0.999 1.6505 1.8714 0.9752 0.9765 0.9609 1.8571 0.9609 0.9935 1.692 0.9619 0.9619 0.9745 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 7 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 3 18 18 13 17 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 17 106.6859 125.5324 103.2949 160.8461 160.5278 101.7734 126.8713 106.7004 122.9099 107.6145 106.6726 100.5713 92.4702 127.4707 106.4934 106.3623 120.5889 109.7585 105.3071 117.0976 106.4859 103.6841 108.5062 159.4752 -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|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 9 13 7 9 9 13 7 4 5 8 12 4 5 8 15 15 13 17 15 15 13 1 6 9 5 1 6 9 -1 -1 -1 -1 -2 -2 -2 171.6088 -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 = 0.0 174.9055 166.578 170.9431 178.1709 181.765 188.0811 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 18 2 3 1 1 1 6 6 6 11 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 14 17 17 7 7 6 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 17 3 3 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 15 15 7 7 17 17 18 13 13 17 17 5 8 14 3 5 14 3 5 14 5 16 5 16 6 18 6 18 4 16 4 16 4 16 8 11 12 18 1 -156.1387 -22.1715 124.544 2.4513 -48.5208 58.7642 -168.7944 -37.5802 62.9799 -174.9201 94.7891 -164.6508 -42.5508 109.8259 -126.005 -14.2702 109.8989 61.4431 -47.9746 -70.4642 -179.8819 63.0608 -55.5912 -31.6246 -150.2766 -162.2038 79.1442 -14.2947 -135.8461 -59.2478 55.1294 -41.7279 -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|-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) -0.0143814153 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:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; 0.000000 0.957822 0.000000 0.972151 1.540312 0.000000 3.980434 4.871669 3.558598 0.000000 3.092790 3.783137 2.256976 2.132315 0.000000 3.075173 3.459520 3.035283 3.435571 3.397677 0.000000 3.862499 4.087988 3.389218 3.913163 3.148949 1.861214 0.000000 3.397814 3.699329 2.736788 3.462672 2.285260 2.220339 0.973945 0.000000 4.297025 5.143064 4.184221 1.625934 3.422274 2.981961 4.045119 3.961955 0.000000 5.073543 5.865748 4.911202 2.202387 3.964788 3.220025 4.103894 4.179157 0.958504 0.000000 4.096236 4.098360 3.672859 4.810433 3.806381 2.412111 0.957878 1.541644 4.939773 5.018056 0.000000 3.635663 4.403575 3.639299 2.125357 3.363364 2.109178 3.474305 3.492391 0.994647 1.557438 4.289498 0.000000 2.802879 3.277200 1.855650 3.043149 1.003628 3.323264 2.789543 1.835445 4.127506 4.641853 3.232415 3.861260 0.000000 3.520968 3.886843 2.549055 3.690685 1.571759 4.235346 3.439215 2.468877 4.944240 5.425317 3.764112 4.767579 0.958775 0.000000 3.986829 4.852221 3.394352 0.997220 1.590582 3.971930 4.128147 3.472696 2.618169 3.169346 4.960457 3.012893 2.592715 3.041089 0.000000 4.021785 4.927550 3.540366 1.550762 2.151222 4.556515 4.918944 4.232016 2.982870 3.678284 5.711591 3.406588 3.093252 3.479376 0.959043 0.000000 2.850012 3.342235 3.057113 3.351355 3.659005 0.973989 2.809971 3.017430 2.641640 3.048711 3.346763 1.654946 3.725957 4.680253 3.991318 4.406968 0.000000 1.907160 2.434363 2.267062 3.418223 3.369057 1.535757 3.081610 3.040728 3.053209 3.667805 3.514588 2.146955 3.340172 4.278116 3.879033 4.154569 0.972598 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:1.4905,.1383,-1.877;2.4274,-.0394,-1.9672;1.409,.7719,-1.1442;-1.9359,.7032,.0684;-.0512,1.6667,.3259;.5135,-1.6829,.4001;1.211,-.7727,1.8661;1.1623,.1305,1.5049;-2.3051,-.8676,-.1317;-2.673,-1.2902,.646;2.1409,-.9437,2.0198;-1.4419,-1.3296,-.3071;.944,1.612,.4437;1.2295,2.4775,.7417;-1.6253,1.6503,.098;-1.8806,2.0195,-.7495;.1028,-1.9048,-.4547;.5559,-1.3279,-1.0934; 1.5699835 1.3772715 1.1988085 -19.14541 -19.13198 -19.13173 -19.13040 -19.12039 -19.10848 -1.04276 -1.02551 -1.02333 -1.02192 -1.00719 -0.99328 -0.56687 -0.54693 -0.54533 -0.54322 -0.53331 -0.52073 -0.45040 -0.42886 -0.40382 -0.39926 -0.39427 -0.36906 -0.34585 -0.33008 -0.32621 -0.32392 -0.32123 -0.30585 -0.00673 0.03177 0.03802 0.04178 0.06166 0.09769 0.11277 0.11694 0.12175 0.13310 0.14333 0.14563 0.15535 0.16489 0.16655 0.18771 0.19513 0.19947 0.20709 0.21935 0.23284 0.24085 0.24464 0.24973 0.26533 0.26759 0.27661 0.28701 0.29489 0.30603 0.31637 0.36326 0.37211 0.41036 0.41676 0.43652 0.48125 0.48577 0.50754 0.51233 0.53962 0.54934 0.57761 0.59134 0.60428 0.62657 0.62935 0.64114 0.89945 0.91271 0.93878 0.96192 0.97790 0.99074 1.01652 1.02153 1.03184 1.03453 1.03752 1.06430 1.07265 1.07780 1.08078 1.09475 1.09757 1.11749 1.19340 1.22381 1.23092 1.24401 1.27599 1.28559 1.30168 1.32418 1.34775 1.35639 1.36586 1.37734 1.39650 1.43709 1.45954 1.47857 1.49482 1.54205 1.56395 1.58586 1.61830 1.62844 1.65978 1.66521 1.69188 1.70950 1.74893 1.76703 1.82244 1.83821 2.00371 2.01493 2.02257 2.02601 2.04372 2.21257 2.26909 2.28505 2.30134 2.31309 2.35398 2.41693 2.51090 2.51914 2.53754 2.55131 2.58424 2.64570 2.67268 2.69855 2.74852 2.75736 2.77262 2.81090 3.04957 3.07924 3.09806 3.10880 3.12226 3.12904 3.13856 3.15038 3.16822 3.17755 3.18065 3.21759 3.30034 3.30816 3.31139 3.32451 3.32710 3.37504 3.63606 3.67560 3.69749 3.71714 3.74270 3.78231 3.88577 3.89380 3.89794 3.91654 3.92683 3.94630 4.97250 4.98046 4.99456 5.01187 5.02191 5.03789 5.35027 5.35619 5.37551 5.39756 5.45315 5.49431 5.65350 5.66339 5.67807 5.68240 5.70051 5.71794 49.85884 49.87640 49.88667 49.91071 49.93257 49.95945 1-A. 2.9610 2.6592 0.9993 4.1034 -30.1024 -39.3115 -44.3705 1.5499 0.3866 -3.1405 7.8257 -1.3833 -6.4424 1.5499 0.3866 -3.1405 33.2888 32.6546 1.3354 4.7970 -5.6734 6.8909 4.6860 1.5614 5.3033 13.2736 -486.8125 -448.9591 -389.3671 -1.9507 -27.6751 27.9759 -15.4979 7.4226 10.9186 -148.4939 -105.6946 -127.6339 -32.7153 19.4791 -8.5671 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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; 0.000000 0.960940 0.000000 0.975402 1.553402 0.000000 3.968277 4.913595 3.615610 0.000000 3.082274 3.825102 2.276212 2.194799 0.000000 3.051551 3.673125 3.066341 3.578479 3.516726 0.000000 3.794991 4.285624 3.339847 4.010899 3.193495 1.871350 0.000000 3.342960 3.860765 2.691811 3.590511 2.345216 2.280623 0.976506 0.000000 4.260923 5.201052 4.229897 1.680298 3.506499 3.071278 4.118213 4.072403 0.000000 5.108143 6.030521 5.055207 2.345503 4.192851 3.421475 4.371021 4.481239 0.960943 0.000000 4.271900 4.581284 3.818043 4.943807 3.899351 2.565745 0.960871 1.554384 5.068536 5.297609 0.000000 3.628368 4.521777 3.704358 2.195643 3.456076 2.179554 3.514643 3.577547 0.993519 1.567900 4.425848 0.000000 2.809907 3.371236 1.870218 3.098685 0.998960 3.419159 2.809751 1.857080 4.195402 4.863991 3.328546 3.938782 0.000000 3.545016 3.964865 2.571309 3.751118 1.569863 4.330176 3.463257 2.488351 5.021878 5.663080 3.825233 4.850560 0.961863 0.000000 3.978191 4.864247 3.449690 0.992565 1.650546 4.104451 4.217763 3.592574 2.665859 3.321710 5.079968 3.076564 2.646762 3.106096 0.000000 4.108286 4.967857 3.690037 1.553893 2.257434 4.740267 5.043695 4.387867 3.044918 3.783481 5.896901 3.515580 3.205392 3.593473 0.961921 0.000000 2.834181 3.521572 3.098084 3.443278 3.747527 0.975175 2.809617 3.058978 2.677725 3.138966 3.520475 1.692040 3.800887 4.756755 4.074243 4.552010 0.000000 1.900916 2.580711 2.327588 3.526494 3.476997 1.533014 3.071027 3.074849 3.100281 3.763531 3.713401 2.204371 3.435679 4.375682 3.984327 4.335793 0.974455 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:1.3612,.1127,-1.9131;2.2293,.1256,-2.3249;1.3834,.7694,-1.1922;-1.9755,.7266,.1453;-.0265,1.7205,.3206;.6073,-1.7379,.3933;1.3758,-.7479,1.783;1.3296,.1611,1.4294;-2.3201,-.909,-.0264;-2.79,-1.4164,.6408;2.2573,-.8571,2.1497;-1.4618,-1.3814,-.1916;.9678,1.6622,.3977;1.2694,2.532,.6764;-1.6668,1.6699,.1441;-2.0334,2.056,-.657;.1152,-1.9501,-.4214;.5462,-1.4005,-1.1009; 1.5404848 1.3606439 1.1578732 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= 4.31D-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 1.16495476e+00 1.04620852e+00 3.93153414e-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 0.005022637 0.000133180 -0.000241363 -0.002627572 -0.003102641 -0.000634722 -0.003061567 0.002889500 0.000239624 0.000912841 0.000197584 0.000640396 -0.000628665 0.001081260 0.000678149 -0.001795229 0.000810028 -0.001761217 0.004485005 -0.000039854 -0.000587159 -0.002519802 0.000149527 0.002787581 -0.000205085 0.000111167 0.001808409 0.002626226 0.002052243 -0.002001209 -0.002848201 -0.000596636 -0.002811351 0.000864747 -0.000642070 -0.001208729 0.001470059 -0.002090650 -0.002078986 -0.002905386 0.001200891 0.000977632 -0.000787856 0.000872196 -0.000858995 0.000942974 -0.000373467 0.003764340 0.002603224 -0.000273657 0.000002257 -0.001548350 -0.002378602 0.001285343 0.005022637 0.001914416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842523238954 -458.842524533712 -0.000001294757 -458.842524527054 0.000000006658 -458.842524554733 -0.000000027679 -458.842524555063 -0.000000000330 -458.842524555084 -0.000000000021 -458.842524555090 -0.000000000006 -458.842524555 7 4.573805490750e+02 -1.674136263251e+03 4.636950493617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT5353.900S Fri Sep 30 02:37:56 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 -0.623796 0.260766 0.354486 0.419379 0.433610 0.350701 -0.622633 0.357345 -0.696135 0.263420 0.260888 0.427394 -0.753303 0.300626 -0.669746 0.258165 -0.672015 0.350847 -0.00000 -19.14591 -19.12907 -19.12824 -19.12765 -19.11563 -19.10168 -1.03869 -1.01924 -1.01746 -1.01602 -1.00193 -0.98616 -0.56389 -0.54354 -0.54284 -0.53994 -0.52722 -0.51195 -0.44454 -0.42539 -0.39898 -0.39694 -0.38543 -0.36007 -0.34477 -0.32590 -0.32163 -0.32110 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11454 0.11815 0.12668 0.12938 0.14233 0.14556 0.16197 0.16489 0.16881 0.18936 0.19945 0.20313 0.21340 0.22001 0.22990 0.23936 0.24497 0.25535 0.26845 0.27479 0.27787 0.28014 0.29283 0.30567 0.31155 0.35359 0.35857 0.38132 0.41153 0.43366 0.49144 0.49456 0.50188 0.51698 0.54188 0.55794 0.56971 0.59110 0.60583 0.60887 0.62517 0.64276 0.90822 0.92694 0.94141 0.96051 0.99683 0.99951 1.01200 1.02002 1.02944 1.03387 1.03750 1.06089 1.07258 1.07494 1.08038 1.08863 1.08951 1.11738 1.19964 1.22816 1.23516 1.26251 1.29041 1.30472 1.31899 1.32627 1.34790 1.34985 1.36707 1.37227 1.40508 1.42905 1.44343 1.47099 1.49273 1.52343 1.54238 1.57318 1.61116 1.61989 1.65564 1.67225 1.69032 1.71196 1.76092 1.76421 1.82973 1.83813 2.00653 2.01480 2.02660 2.03028 2.03957 2.21639 2.25421 2.28489 2.30244 2.31254 2.33086 2.40423 2.44353 2.46664 2.49783 2.50884 2.52404 2.63827 2.65306 2.69461 2.73886 2.74202 2.75540 2.79221 3.05875 3.08784 3.09516 3.10949 3.12641 3.13191 3.13818 3.14623 3.16037 3.16964 3.19610 3.21679 3.29543 3.30573 3.31185 3.31645 3.33501 3.36690 3.66473 3.68369 3.70024 3.71759 3.72757 3.76351 3.88117 3.89297 3.89454 3.91113 3.92632 3.93799 4.96805 4.97902 4.98947 4.99243 5.00992 5.03312 5.36006 5.36453 5.37467 5.39630 5.45893 5.47586 5.64132 5.64925 5.65501 5.67643 5.68546 5.69280 49.85829 49.87102 49.88390 49.90615 49.92771 49.95247 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 -0.633548 0.273747 0.348942 0.413970 0.425146 0.345919 -0.636268 0.356113 -0.699999 0.269561 0.271375 0.416863 -0.730170 0.297828 -0.664359 0.257703 -0.654318 0.341495 -0.00000 1.10803894e+00 1.19452299e+00 2.63105689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8164 3.0362 0.6687 4.1949 -28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748 7.2193 -2.5813 -4.6379 3.2277 -0.1031 -3.9748 23.5702 33.9135 -1.8160 2.2054 -2.6850 5.2931 15.4378 0.8963 5.2192 11.5371 -490.0821 -463.8120 -343.1863 10.8167 -19.1191 31.8834 -16.6654 -5.4984 2.0210 -143.3369 -88.0593 -130.7475 -40.2968 18.2329 -3.9500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8425246 1.741E-9 1.662E-5 3.8263037,-3.5913299,-0.2349738,4.7137237,0.8068921,-0.1454092 C01 [X(H12O6)] -1.6287998 0.0898288 0.250603 0.000020449 0.000028257 -0.000023859 -0.000000707 -0.000000746 0.000007348 -0.000027538 -0.000025077 0.000001349 0.000027374 -0.000023977 -0.000033270 -0.000001188 0.000001443 0.000002574 -0.000000221 0.000007050 -0.000005876 0.000002889 0.000011784 0.000020814 -0.000020319 0.000007820 -0.000003681 0.000009275 0.000032621 0.000031143 0.000004585 -0.000009138 -0.000011189 0.000007857 -0.000015811 -0.000004909 -0.000025047 -0.000002810 0.000003485 0.000031945 0.000016539 0.000016617 -0.000006877 -0.000007850 -0.000014587 -0.000018175 0.000001035 0.000008939 -0.000000656 -0.000000174 0.000002129 -0.000010574 -0.000006338 -0.000030387 0.000006924 -0.000014630 0.000033359 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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-solo CONF30 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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; Optimization 6Agua-solo CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.9609 0.9754 1.9009 1.8702 1.6803 0.9926 0.999 1.6505 1.8714 0.9752 0.9765 0.9609 1.8571 0.9609 0.9935 1.692 0.9619 0.9619 0.9745 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 7 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 3 18 18 13 17 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 17 106.6859 125.5324 103.2949 160.8461 160.5278 101.7734 126.8713 106.7004 122.9099 107.6145 106.6726 100.5713 92.4702 127.4707 106.4934 106.3623 120.5889 109.7585 105.3071 117.0976 106.4859 103.6841 108.5062 159.4752 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 A25 A26 A27 A28 A29 A30 A31 A32 9 13 7 9 9 13 7 9 4 5 8 12 4 5 8 12 15 15 13 17 15 15 13 17 1 6 9 5 1 6 9 5 -1 -1 -1 -1 -2 -2 -2 -2 171.6088 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 174.9055 166.578 170.9431 178.1709 181.765 188.0811 179.562 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 18 2 3 1 1 1 6 6 6 11 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 14 17 17 7 7 6 12 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 17 17 3 3 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 15 15 7 7 17 17 18 18 13 13 17 17 5 8 14 3 5 14 3 5 14 5 16 5 16 6 18 6 18 4 16 4 16 4 16 8 11 12 18 1 1 -156.1387 -22.1715 124.544 2.4513 -48.5208 58.7642 -168.7944 -37.5802 62.9799 -174.9201 94.7891 -164.6508 -42.5508 109.8259 -126.005 -14.2702 109.8989 61.4431 -47.9746 -70.4642 -179.8819 63.0608 -55.5912 -31.6246 -150.2766 -162.2038 79.1442 -14.2947 -135.8461 -59.2478 55.1294 -41.7279 71.195 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|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. 0.00032 0.00033 0.00048 0.00062 0.00098 0.00139 0.00277 0.00363 0.00478 0.00529 0.00558 0.00749 0.00791 0.00993 0.01074 0.01125 0.01228 0.01286 0.01306 0.01394 0.01494 0.01726 0.01915 0.02025 0.02059 0.02294 0.02414 0.02608 0.02774 0.02971 0.04662 0.05334 0.06514 0.06967 0.07796 0.08192 0.40438 0.41700 0.43250 0.45276 0.45761 0.47782 0.48594 0.54013 0.54050 0.54353 0.54358 0.54387 Angle between quadratic step and forces= 70.92 degrees. 1 2 3 0.00224624 0.00000774 0.00000000 0.00001109 0.00000304 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81591 1.84324 3.59221 3.53420 3.17530 1.87568 1.88776 3.11908 3.53634 1.84281 1.84533 1.81578 3.50937 1.81592 1.87748 3.19749 1.81766 1.81777 1.84145 1.86202 2.19095 1.80284 2.80729 2.80174 1.77628 2.21432 1.86227 2.14518 1.87823 1.86179 1.75530 1.61391 2.22478 1.85866 1.85637 2.10467 1.91565 1.83796 2.04374 1.85853 1.80963 1.89379 2.78337 2.99514 3.05268 2.90733 2.98352 3.10967 3.17240 3.28263 3.13395 -2.72513 -0.38697 2.17370 0.04278 -0.84685 1.02563 -2.94602 -0.65590 1.09921 -3.05293 1.65438 -2.87370 -0.74265 1.91682 -2.19920 -0.24906 1.91810 1.07238 -0.83731 -1.22983 -3.13953 1.10062 -0.97025 -0.55195 -2.62282 -2.83099 1.38133 -0.24949 -2.37096 -1.03407 0.96219 -0.72829 1.24259 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00076 0.00050 -0.00084 0.00013 0.00004 -0.00043 -0.00085 0.00009 0.00004 0.00003 -0.00057 0.00001 0.00007 -0.00011 -0.00001 0.00000 0.00001 0.00031 0.00368 0.00221 -0.00302 0.00191 -0.00029 -0.00655 -0.00014 0.00091 -0.00118 -0.00012 -0.00015 -0.00005 0.00111 0.00047 0.00022 -0.00146 0.00067 -0.00002 -0.00028 -0.00024 -0.00000 -0.00073 -0.00061 0.00024 -0.00008 -0.00047 0.00039 -0.00042 0.00019 -0.00039 -0.00013 -0.00892 -0.00283 0.00567 0.00036 0.00252 0.00297 0.00162 -0.00155 -0.00168 -0.00219 -0.01001 -0.01013 -0.01064 -0.00075 -0.00075 -0.00023 -0.00023 -0.00121 -0.00088 -0.00151 -0.00118 0.00085 0.00061 0.00090 0.00065 0.00219 0.00194 0.00315 0.00827 -0.00264 -0.00356 0.00242 0.00185 -0.00002 -0.00004 -0.00076 0.00050 -0.00084 0.00012 0.00003 -0.00043 -0.00085 0.00009 0.00005 0.00003 -0.00057 0.00001 0.00007 -0.00011 -0.00001 0.00000 0.00001 0.00030 0.00368 0.00220 -0.00302 0.00191 -0.00030 -0.00656 -0.00015 0.00091 -0.00118 -0.00012 -0.00014 -0.00005 0.00111 0.00047 0.00021 -0.00146 0.00067 -0.00002 -0.00028 -0.00024 -0.00000 -0.00073 -0.00061 0.00024 -0.00008 -0.00047 0.00039 -0.00042 0.00018 -0.00039 -0.00013 -0.00892 -0.00283 0.00568 0.00035 0.00252 0.00298 0.00162 -0.00156 -0.00168 -0.00219 -0.01001 -0.01013 -0.01064 -0.00075 -0.00075 -0.00023 -0.00023 -0.00121 -0.00088 -0.00151 -0.00118 0.00085 0.00061 0.00090 0.00065 0.00219 0.00195 0.00316 0.00826 -0.00264 -0.00356 0.00242 0.00186 1.81589 1.84320 3.59145 3.53470 3.17446 1.87580 1.88780 3.11864 3.53549 1.84291 1.84538 1.81581 3.50880 1.81593 1.87755 3.19738 1.81765 1.81777 1.84146 1.86232 2.19463 1.80504 2.80427 2.80365 1.77598 2.20777 1.86212 2.14609 1.87705 1.86167 1.75516 1.61386 2.22590 1.85913 1.85659 2.10321 1.91632 1.83793 2.04346 1.85829 1.80962 1.89306 2.78276 2.99538 3.05260 2.90686 2.98391 3.10925 3.17258 3.28224 3.13382 -2.73405 -0.38980 2.17938 0.04314 -0.84433 1.02860 -2.94440 -0.65745 1.09753 -3.05512 1.64437 -2.88383 -0.75329 1.91607 -2.19995 -0.24930 1.91787 1.07117 -0.83820 -1.23134 -3.14071 1.10147 -0.96964 -0.55106 -2.62217 -2.82880 1.38327 -0.24633 -2.36270 -1.03671 0.95863 -0.72587 1.24444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.012254 0.002246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068565e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2319622899 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) -0.0138220309 0.000000 0.960940 0.000000 0.975402 1.553402 0.000000 3.968277 4.913595 3.615610 0.000000 3.082274 3.825102 2.276212 2.194799 0.000000 3.051551 3.673125 3.066341 3.578479 3.516726 0.000000 3.794991 4.285624 3.339847 4.010899 3.193495 1.871350 0.000000 3.342960 3.860765 2.691811 3.590511 2.345216 2.280623 0.976506 0.000000 4.260923 5.201052 4.229897 1.680298 3.506499 3.071278 4.118213 4.072403 0.000000 5.108143 6.030521 5.055207 2.345503 4.192851 3.421475 4.371021 4.481239 0.960943 0.000000 4.271900 4.581284 3.818043 4.943807 3.899351 2.565745 0.960871 1.554384 5.068536 5.297609 0.000000 3.628368 4.521777 3.704358 2.195643 3.456076 2.179554 3.514643 3.577547 0.993519 1.567900 4.425848 0.000000 2.809907 3.371236 1.870218 3.098685 0.998960 3.419159 2.809751 1.857080 4.195402 4.863991 3.328546 3.938782 0.000000 3.545016 3.964865 2.571309 3.751118 1.569863 4.330176 3.463257 2.488351 5.021878 5.663080 3.825233 4.850560 0.961863 0.000000 3.978191 4.864247 3.449690 0.992565 1.650546 4.104451 4.217763 3.592574 2.665859 3.321710 5.079968 3.076564 2.646762 3.106096 0.000000 4.108286 4.967857 3.690037 1.553893 2.257434 4.740267 5.043695 4.387867 3.044918 3.783481 5.896901 3.515580 3.205392 3.593473 0.961921 0.000000 2.834181 3.521572 3.098084 3.443278 3.747527 0.975175 2.809617 3.058978 2.677725 3.138966 3.520475 1.692040 3.800887 4.756755 4.074243 4.552010 0.000000 1.900916 2.580711 2.327588 3.526494 3.476997 1.533014 3.071027 3.074849 3.100281 3.763531 3.713401 2.204371 3.435679 4.375682 3.984327 4.335793 0.974455 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:1.3612,.1127,-1.9131;2.2293,.1256,-2.3249;1.3834,.7694,-1.1922;-1.9755,.7266,.1453;-.0265,1.7205,.3206;.6073,-1.7379,.3933;1.3758,-.7479,1.783;1.3296,.1611,1.4294;-2.3201,-.909,-.0264;-2.79,-1.4164,.6408;2.2573,-.8571,2.1497;-1.4618,-1.3814,-.1916;.9678,1.6622,.3977;1.2694,2.532,.6764;-1.6668,1.6699,.1441;-2.0334,2.056,-.657;.1152,-1.9501,-.4214;.5462,-1.4005,-1.1009; 1.5404848 1.3606439 1.1578732 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= 4.31D-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 -458.842524555093 -458.842524555 1 4.573805452084e+02 -1.674136262791e+03 4.636950527689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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=226929626. 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= 2.59D+01 1.37D+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= 1.11D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.67D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.87D-05 1.15D-03. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.17D-08 2.46D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.63D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.76D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.866 0.608 53.351 -0.006 -0.442 49.715 62.603 1.006 61.245 0.060 -0.910 58.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1299.300S Fri Sep 30 02:41:05 2022 -19.14591 -19.12907 -19.12824 -19.12765 -19.11563 -19.10168 -1.03869 -1.01924 -1.01746 -1.01602 -1.00193 -0.98616 -0.56389 -0.54354 -0.54284 -0.53994 -0.52722 -0.51195 -0.44454 -0.42539 -0.39898 -0.39694 -0.38543 -0.36007 -0.34477 -0.32590 -0.32163 -0.32110 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11454 0.11815 0.12668 0.12938 0.14233 0.14556 0.16197 0.16489 0.16881 0.18936 0.19945 0.20313 0.21340 0.22001 0.22990 0.23936 0.24497 0.25535 0.26845 0.27479 0.27787 0.28014 0.29283 0.30567 0.31155 0.35359 0.35857 0.38132 0.41153 0.43366 0.49144 0.49456 0.50188 0.51698 0.54188 0.55794 0.56971 0.59110 0.60583 0.60887 0.62517 0.64276 0.90822 0.92694 0.94141 0.96051 0.99683 0.99951 1.01200 1.02002 1.02944 1.03387 1.03750 1.06089 1.07258 1.07494 1.08038 1.08863 1.08951 1.11738 1.19964 1.22816 1.23516 1.26251 1.29041 1.30472 1.31899 1.32627 1.34790 1.34985 1.36707 1.37227 1.40508 1.42905 1.44343 1.47099 1.49273 1.52343 1.54238 1.57318 1.61116 1.61989 1.65564 1.67225 1.69032 1.71196 1.76092 1.76421 1.82973 1.83813 2.00653 2.01480 2.02660 2.03028 2.03957 2.21639 2.25421 2.28489 2.30244 2.31254 2.33086 2.40423 2.44353 2.46664 2.49783 2.50884 2.52404 2.63827 2.65306 2.69461 2.73886 2.74202 2.75540 2.79221 3.05875 3.08784 3.09516 3.10949 3.12641 3.13191 3.13818 3.14623 3.16037 3.16964 3.19610 3.21679 3.29543 3.30573 3.31185 3.31645 3.33501 3.36690 3.66473 3.68369 3.70024 3.71759 3.72757 3.76351 3.88117 3.89297 3.89454 3.91113 3.92632 3.93799 4.96805 4.97902 4.98947 4.99243 5.00992 5.03312 5.36006 5.36453 5.37467 5.39630 5.45893 5.47586 5.64132 5.64925 5.65501 5.67643 5.68546 5.69280 49.85829 49.87102 49.88390 49.90615 49.92771 49.95247 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 -0.633548 0.273747 0.348942 0.413970 0.425146 0.345919 -0.636268 0.356113 -0.699999 0.269561 0.271375 0.416863 -0.730170 0.297828 -0.664359 0.257703 -0.654318 0.341495 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.010859 -0.008779 -0.013576 -0.007197 0.007315 0.033096 -0.00000 1.10803875e+00 1.19452284e+00 2.63105747e-01 5.48655317e+01 6.08156872e-01 5.33511440e+01 -5.94101014e-03 -4.41600699e-01 4.97145112e+01 -4.0439 -0.0009 -0.0003 0.0009 1.2092 3.6302 42.2177 50.7876 59.1900 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 42.2174 50.7841 59.1891 72.8080 93.8323 160.9924 184.6682 198.3920 204.7740 214.7025 219.1123 224.1014 257.1430 296.9493 304.0907 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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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; 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 CONF30 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 30 294.2319622899 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) -0.0138220309 0.000000 0.960940 0.000000 0.975402 1.553402 0.000000 3.968277 4.913595 3.615610 0.000000 3.082274 3.825102 2.276212 2.194799 0.000000 3.051551 3.673125 3.066341 3.578479 3.516726 0.000000 3.794991 4.285624 3.339847 4.010899 3.193495 1.871350 0.000000 3.342960 3.860765 2.691811 3.590511 2.345216 2.280623 0.976506 0.000000 4.260923 5.201052 4.229897 1.680298 3.506499 3.071278 4.118213 4.072403 0.000000 5.108143 6.030521 5.055207 2.345503 4.192851 3.421475 4.371021 4.481239 0.960943 0.000000 4.271900 4.581284 3.818043 4.943807 3.899351 2.565745 0.960871 1.554384 5.068536 5.297609 0.000000 3.628368 4.521777 3.704358 2.195643 3.456076 2.179554 3.514643 3.577547 0.993519 1.567900 4.425848 0.000000 2.809907 3.371236 1.870218 3.098685 0.998960 3.419159 2.809751 1.857080 4.195402 4.863991 3.328546 3.938782 0.000000 3.545016 3.964865 2.571309 3.751118 1.569863 4.330176 3.463257 2.488351 5.021878 5.663080 3.825233 4.850560 0.961863 0.000000 3.978191 4.864247 3.449690 0.992565 1.650546 4.104451 4.217763 3.592574 2.665859 3.321710 5.079968 3.076564 2.646762 3.106096 0.000000 4.108286 4.967857 3.690037 1.553893 2.257434 4.740267 5.043695 4.387867 3.044918 3.783481 5.896901 3.515580 3.205392 3.593473 0.961921 0.000000 2.834181 3.521572 3.098084 3.443278 3.747527 0.975175 2.809617 3.058978 2.677725 3.138966 3.520475 1.692040 3.800887 4.756755 4.074243 4.552010 0.000000 1.900916 2.580711 2.327588 3.526494 3.476997 1.533014 3.071027 3.074849 3.100281 3.763531 3.713401 2.204371 3.435679 4.375682 3.984327 4.335793 0.974455 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:1.3612,.1127,-1.9131;2.2293,.1256,-2.3249;1.3834,.7694,-1.1922;-1.9755,.7266,.1453;-.0265,1.7205,.3206;.6073,-1.7379,.3933;1.3758,-.7479,1.783;1.3296,.1611,1.4294;-2.3201,-.909,-.0264;-2.79,-1.4164,.6408;2.2573,-.8571,2.1497;-1.4618,-1.3814,-.1916;.9678,1.6622,.3977;1.2694,2.532,.6764;-1.6668,1.6699,.1441;-2.0334,2.056,-.657;.1152,-1.9501,-.4214;.5462,-1.4005,-1.1009; 1.5404848 1.3606439 1.1578732 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= 4.31D-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 -458.842524555094 -458.842524555 1 4.573805510803e+02 -1.674136264346e+03 4.636950484513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT40S Fri Sep 30 02:41:11 2022 -19.14591 -19.12907 -19.12824 -19.12765 -19.11563 -19.10168 -1.03869 -1.01924 -1.01746 -1.01602 -1.00193 -0.98616 -0.56389 -0.54354 -0.54284 -0.53994 -0.52722 -0.51195 -0.44454 -0.42539 -0.39898 -0.39694 -0.38543 -0.36007 -0.34477 -0.32590 -0.32163 -0.32110 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11454 0.11815 0.12668 0.12938 0.14233 0.14556 0.16197 0.16489 0.16881 0.18936 0.19945 0.20313 0.21340 0.22001 0.22990 0.23936 0.24497 0.25535 0.26845 0.27479 0.27787 0.28014 0.29283 0.30567 0.31155 0.35359 0.35857 0.38132 0.41153 0.43366 0.49144 0.49456 0.50188 0.51698 0.54188 0.55794 0.56971 0.59110 0.60583 0.60887 0.62517 0.64276 0.90822 0.92694 0.94141 0.96051 0.99683 0.99951 1.01200 1.02002 1.02944 1.03387 1.03750 1.06089 1.07258 1.07494 1.08038 1.08863 1.08951 1.11738 1.19964 1.22816 1.23516 1.26251 1.29041 1.30472 1.31899 1.32627 1.34790 1.34985 1.36707 1.37227 1.40508 1.42905 1.44343 1.47099 1.49273 1.52343 1.54238 1.57318 1.61116 1.61989 1.65564 1.67225 1.69032 1.71196 1.76092 1.76421 1.82973 1.83813 2.00653 2.01480 2.02660 2.03028 2.03957 2.21639 2.25421 2.28489 2.30244 2.31254 2.33086 2.40423 2.44353 2.46664 2.49783 2.50884 2.52404 2.63827 2.65306 2.69461 2.73886 2.74202 2.75540 2.79221 3.05875 3.08784 3.09516 3.10949 3.12641 3.13191 3.13818 3.14623 3.16037 3.16964 3.19610 3.21679 3.29543 3.30573 3.31185 3.31645 3.33501 3.36690 3.66473 3.68369 3.70024 3.71759 3.72757 3.76351 3.88117 3.89297 3.89454 3.91113 3.92632 3.93799 4.96805 4.97902 4.98947 4.99243 5.00992 5.03312 5.36006 5.36453 5.37467 5.39630 5.45893 5.47586 5.64132 5.64925 5.65501 5.67643 5.68546 5.69280 49.85829 49.87102 49.88390 49.90615 49.92771 49.95247 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 -0.633548 0.273747 0.348942 0.413970 0.425146 0.345919 -0.636268 0.356113 -0.699999 0.269561 0.271375 0.416863 -0.730170 0.297828 -0.664359 0.257703 -0.654318 0.341495 -0.00000 2.8164 3.0362 0.6687 4.1949 -28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748 7.2193 -2.5813 -4.6379 3.2277 -0.1031 -3.9748 23.5702 33.9135 -1.8160 2.2054 -2.6850 5.2931 15.4378 0.8963 5.2192 11.5371 -490.0820 -463.8120 -343.1863 10.8167 -19.1191 31.8834 -16.6654 -5.4984 2.0210 -143.3369 -88.0593 -130.7475 -40.2968 18.2329 -3.9500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425246 RMSD=1.654e-09 Dipole=-1.6287999,0.0898288,0.2506031 Quadrupole=3.8263041,-3.5913305,-0.2349736,4.7137238,0.8068926,-0.1454092 PG=C01 [X(H12O6)] 0 -0.7566034131 -2.1587579271 0.5696304105 0 -1.3494804458 -2.9057462559 0.4516873622 0 -1.3171452319 -1.3625142936 0.6261827673 0 1.024507101 1.3250449978 1.2314333256 0 -1.1133081576 0.8664175387 1.0402539132 0 0.4718698217 -0.5892041801 -1.741065721 0 -1.0012990973 0.4973322237 -2.1298629527 0 -1.4425398736 0.5533220845 -1.2605320186 0 2.3127439237 0.7841637394 0.2980009234 0 2.8453247831 1.3701719742 -0.246392355 0 -1.689345286 0.3254438476 -2.7781840312 0 1.9702728591 0.0703738238 -0.30224647 0 -1.8600097143 0.4253167248 0.5444835687 0 -2.6744640436 0.8057699183 0.8866809505 0 0.2172374361 1.5033318097 1.7807194245 0 0.4298132273 1.1736422088 2.6590181351 0 1.1452849484 -1.0775367112 -1.2321367108 0 0.6197063155 -1.6398362271 -0.6345180845 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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; 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 CONF30 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 30 294.2319622899 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) -0.0138220309 0.000000 0.960940 0.000000 0.975402 1.553402 0.000000 3.968277 4.913595 3.615610 0.000000 3.082274 3.825102 2.276212 2.194799 0.000000 3.051551 3.673125 3.066341 3.578479 3.516726 0.000000 3.794991 4.285624 3.339847 4.010899 3.193495 1.871350 0.000000 3.342960 3.860765 2.691811 3.590511 2.345216 2.280623 0.976506 0.000000 4.260923 5.201052 4.229897 1.680298 3.506499 3.071278 4.118213 4.072403 0.000000 5.108143 6.030521 5.055207 2.345503 4.192851 3.421475 4.371021 4.481239 0.960943 0.000000 4.271900 4.581284 3.818043 4.943807 3.899351 2.565745 0.960871 1.554384 5.068536 5.297609 0.000000 3.628368 4.521777 3.704358 2.195643 3.456076 2.179554 3.514643 3.577547 0.993519 1.567900 4.425848 0.000000 2.809907 3.371236 1.870218 3.098685 0.998960 3.419159 2.809751 1.857080 4.195402 4.863991 3.328546 3.938782 0.000000 3.545016 3.964865 2.571309 3.751118 1.569863 4.330176 3.463257 2.488351 5.021878 5.663080 3.825233 4.850560 0.961863 0.000000 3.978191 4.864247 3.449690 0.992565 1.650546 4.104451 4.217763 3.592574 2.665859 3.321710 5.079968 3.076564 2.646762 3.106096 0.000000 4.108286 4.967857 3.690037 1.553893 2.257434 4.740267 5.043695 4.387867 3.044918 3.783481 5.896901 3.515580 3.205392 3.593473 0.961921 0.000000 2.834181 3.521572 3.098084 3.443278 3.747527 0.975175 2.809617 3.058978 2.677725 3.138966 3.520475 1.692040 3.800887 4.756755 4.074243 4.552010 0.000000 1.900916 2.580711 2.327588 3.526494 3.476997 1.533014 3.071027 3.074849 3.100281 3.763531 3.713401 2.204371 3.435679 4.375682 3.984327 4.335793 0.974455 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:1.3612,.1127,-1.9131;2.2293,.1256,-2.3249;1.3834,.7694,-1.1922;-1.9755,.7266,.1453;-.0265,1.7205,.3206;.6073,-1.7379,.3933;1.3758,-.7479,1.783;1.3296,.1611,1.4294;-2.3201,-.909,-.0264;-2.79,-1.4164,.6408;2.2573,-.8571,2.1497;-1.4618,-1.3814,-.1916;.9678,1.6622,.3977;1.2694,2.532,.6764;-1.6668,1.6699,.1441;-2.0334,2.056,-.657;.1152,-1.9501,-.4214;.5462,-1.4005,-1.1009; 1.5404848 1.3606439 1.1578732 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= 4.31D-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 -458.842524555094 -458.842524555 1 4.573805510803e+02 -1.674136264346e+03 4.636950484513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.2921 170.03 0.0222 0.000 30 31 0.69759 -458.574546354 2 Singlet-A 7.6322 162.45 0.0317 0.000 27 31 0.60141 27 32 -0.10459 28 31 -0.19628 28 34 0.13064 29 31 0.21672 3 Singlet-A 7.6700 161.65 0.0056 0.000 27 31 0.27694 27 34 0.15296 28 31 0.54433 29 31 -0.28451 4 Singlet-A 7.7407 160.17 0.0603 0.000 26 31 -0.13339 28 31 0.33638 29 31 0.55679 29 32 0.13956 30 32 -0.10048 5 Singlet-A 7.8321 158.30 0.0509 0.000 26 31 0.65550 26 32 0.16314 29 31 0.11390 6 Singlet-A 8.1681 151.79 0.1023 0.000 25 31 0.67154 25 33 0.12157 7 Singlet-A 8.2744 149.84 0.0235 0.000 29 31 0.15333 29 32 -0.15991 29 33 0.13887 29 35 0.10066 30 32 0.54947 30 33 -0.28020 30 35 -0.14101 8 Singlet-A 8.4495 146.74 0.0017 0.000 29 32 0.17061 29 33 -0.11040 29 35 -0.10071 30 32 0.39126 30 33 0.51759 9 Singlet-A 8.5139 145.63 0.0038 0.000 29 32 -0.13467 30 34 0.66177 10 Singlet-A 8.5633 144.79 0.0466 0.000 29 31 -0.14371 29 32 0.43875 29 33 -0.29435 29 35 -0.13173 30 33 -0.33228 30 34 0.18681 11 Singlet-A 8.5941 144.27 0.0146 0.000 24 31 -0.18035 27 33 0.18264 27 34 0.37426 28 31 -0.20394 28 32 -0.35265 28 33 -0.24884 29 32 0.11420 12 Singlet-A 8.6216 143.81 0.0149 0.000 27 31 -0.20970 27 32 -0.32290 27 33 -0.12274 27 34 0.36001 28 33 0.17377 28 34 0.36941 13 Singlet-A 8.7120 142.31 0.0041 0.000 24 31 0.18669 26 31 -0.16970 26 32 0.54315 26 35 0.19200 29 33 -0.13198 29 35 -0.14409 14 Singlet-A 8.8408 140.24 0.0138 0.000 24 31 0.56259 26 32 -0.25699 28 33 -0.19365 29 32 -0.10568 15 Singlet-A 8.9058 139.22 0.0104 0.000 24 31 0.22589 26 32 0.11091 29 32 0.40420 29 33 0.40944 29 35 0.20781 30 35 -0.19310 16 Singlet-A 9.0214 137.43 0.0007 0.000 24 31 -0.10423 27 32 0.29064 27 34 0.20935 28 32 0.52265 28 33 -0.23127 28 34 0.10404 17 Singlet-A 9.0456 137.07 0.0029 0.000 27 32 0.50878 27 33 -0.23124 27 34 0.15455 28 32 -0.14471 28 33 0.32791 18 Singlet-A 9.1106 136.09 0.0011 0.000 26 33 0.38761 26 34 -0.15545 27 33 0.15616 29 33 -0.11480 29 34 0.33242 30 35 -0.33926 19 Singlet-A 9.1185 135.97 0.0050 0.000 25 33 -0.11696 26 33 -0.26382 27 32 -0.10967 27 33 -0.26692 27 34 0.16371 28 32 0.10764 28 34 -0.33998 29 34 0.37596 20 Singlet-A 9.1379 135.68 0.0056 0.000 26 33 0.21651 27 33 -0.10201 29 33 0.19337 29 34 0.32958 30 35 0.48833 PT1290.300S Fri Sep 30 02:44:18 2022 -19.14591 -19.12907 -19.12824 -19.12765 -19.11563 -19.10168 -1.03869 -1.01924 -1.01746 -1.01602 -1.00193 -0.98616 -0.56389 -0.54354 -0.54284 -0.53994 -0.52722 -0.51195 -0.44454 -0.42539 -0.39898 -0.39694 -0.38543 -0.36007 -0.34477 -0.32590 -0.32163 -0.32110 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11454 0.11815 0.12668 0.12938 0.14233 0.14556 0.16197 0.16489 0.16881 0.18936 0.19945 0.20313 0.21340 0.22001 0.22990 0.23936 0.24497 0.25535 0.26845 0.27479 0.27787 0.28014 0.29283 0.30567 0.31155 0.35359 0.35857 0.38132 0.41153 0.43366 0.49144 0.49456 0.50188 0.51698 0.54188 0.55794 0.56971 0.59110 0.60583 0.60887 0.62517 0.64276 0.90822 0.92694 0.94141 0.96051 0.99683 0.99951 1.01200 1.02002 1.02944 1.03387 1.03750 1.06089 1.07258 1.07494 1.08038 1.08863 1.08951 1.11738 1.19964 1.22816 1.23516 1.26251 1.29041 1.30472 1.31899 1.32627 1.34790 1.34985 1.36707 1.37227 1.40508 1.42905 1.44343 1.47099 1.49273 1.52343 1.54238 1.57318 1.61116 1.61989 1.65564 1.67225 1.69032 1.71196 1.76092 1.76421 1.82973 1.83813 2.00653 2.01480 2.02660 2.03028 2.03957 2.21639 2.25421 2.28489 2.30244 2.31254 2.33086 2.40423 2.44353 2.46664 2.49783 2.50884 2.52404 2.63827 2.65306 2.69461 2.73886 2.74202 2.75540 2.79221 3.05875 3.08784 3.09516 3.10949 3.12641 3.13191 3.13818 3.14623 3.16037 3.16964 3.19610 3.21679 3.29543 3.30573 3.31185 3.31645 3.33501 3.36690 3.66473 3.68369 3.70024 3.71759 3.72757 3.76351 3.88117 3.89297 3.89454 3.91113 3.92632 3.93799 4.96805 4.97902 4.98947 4.99243 5.00992 5.03312 5.36006 5.36453 5.37467 5.39630 5.45893 5.47586 5.64132 5.64925 5.65501 5.67643 5.68546 5.69280 49.85829 49.87102 49.88390 49.90615 49.92771 49.95247 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 -0.633548 0.273747 0.348942 0.413970 0.425146 0.345919 -0.636268 0.356113 -0.699999 0.269561 0.271375 0.416863 -0.730170 0.297828 -0.664359 0.257703 -0.654318 0.341495 -0.00000 2.8164 3.0362 0.6687 4.1949 -28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748 7.2193 -2.5813 -4.6379 3.2277 -0.1031 -3.9748 23.5702 33.9135 -1.8160 2.2054 -2.6850 5.2931 15.4378 0.8963 5.2192 11.5371 -490.0820 -463.8120 -343.1863 10.8167 -19.1191 31.8834 -16.6654 -5.4984 2.0210 -143.3369 -88.0593 -130.7475 -40.2968 18.2329 -3.9500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425246 RMSD=1.654e-09 PG=C01 [X(H12O6)] 0 -0.7566034131 -2.1587579271 0.5696304105 0 -1.3494804458 -2.9057462559 0.4516873622 0 -1.3171452319 -1.3625142936 0.6261827673 0 1.024507101 1.3250449978 1.2314333256 0 -1.1133081576 0.8664175387 1.0402539132 0 0.4718698217 -0.5892041801 -1.741065721 0 -1.0012990973 0.4973322237 -2.1298629527 0 -1.4425398736 0.5533220845 -1.2605320186 0 2.3127439237 0.7841637394 0.2980009234 0 2.8453247831 1.3701719742 -0.246392355 0 -1.689345286 0.3254438476 -2.7781840312 0 1.9702728591 0.0703738238 -0.30224647 0 -1.8600097143 0.4253167248 0.5444835687 0 -2.6744640436 0.8057699183 0.8866809505 0 0.2172374361 1.5033318097 1.7807194245 0 0.4298132273 1.1736422088 2.6590181351 0 1.1452849484 -1.0775367112 -1.2321367108 0 0.6197063155 -1.6398362271 -0.6345180845 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:-.7566,-2.1588,.5696;-1.3495,-2.9057,.4517;-1.3171,-1.3625,.6262;1.0245,1.325,1.2314;-1.1133,.8664,1.0403;.4719,-.5892,-1.7411;-1.0013,.4973,-2.1299;-1.4425,.5533,-1.2605;2.3127,.7842,.298;2.8453,1.3702,-.2464;-1.6893,.3254,-2.7782;1.9703,.0704,-.3022;-1.86,.4253,.5445;-2.6745,.8058,.8867;.2172,1.5033,1.7807;.4298,1.1736,2.659;1.1453,-1.0775,-1.2321;.6197,-1.6398,-.6345; 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 CONF30 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 30 294.2319622899 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) -0.0138220309 0.000000 0.960940 0.000000 0.975402 1.553402 0.000000 3.968277 4.913595 3.615610 0.000000 3.082274 3.825102 2.276212 2.194799 0.000000 3.051551 3.673125 3.066341 3.578479 3.516726 0.000000 3.794991 4.285624 3.339847 4.010899 3.193495 1.871350 0.000000 3.342960 3.860765 2.691811 3.590511 2.345216 2.280623 0.976506 0.000000 4.260923 5.201052 4.229897 1.680298 3.506499 3.071278 4.118213 4.072403 0.000000 5.108143 6.030521 5.055207 2.345503 4.192851 3.421475 4.371021 4.481239 0.960943 0.000000 4.271900 4.581284 3.818043 4.943807 3.899351 2.565745 0.960871 1.554384 5.068536 5.297609 0.000000 3.628368 4.521777 3.704358 2.195643 3.456076 2.179554 3.514643 3.577547 0.993519 1.567900 4.425848 0.000000 2.809907 3.371236 1.870218 3.098685 0.998960 3.419159 2.809751 1.857080 4.195402 4.863991 3.328546 3.938782 0.000000 3.545016 3.964865 2.571309 3.751118 1.569863 4.330176 3.463257 2.488351 5.021878 5.663080 3.825233 4.850560 0.961863 0.000000 3.978191 4.864247 3.449690 0.992565 1.650546 4.104451 4.217763 3.592574 2.665859 3.321710 5.079968 3.076564 2.646762 3.106096 0.000000 4.108286 4.967857 3.690037 1.553893 2.257434 4.740267 5.043695 4.387867 3.044918 3.783481 5.896901 3.515580 3.205392 3.593473 0.961921 0.000000 2.834181 3.521572 3.098084 3.443278 3.747527 0.975175 2.809617 3.058978 2.677725 3.138966 3.520475 1.692040 3.800887 4.756755 4.074243 4.552010 0.000000 1.900916 2.580711 2.327588 3.526494 3.476997 1.533014 3.071027 3.074849 3.100281 3.763531 3.713401 2.204371 3.435679 4.375682 3.984327 4.335793 0.974455 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:1.3612,.1127,-1.9131;2.2293,.1256,-2.3249;1.3834,.7694,-1.1922;-1.9755,.7266,.1453;-.0265,1.7205,.3206;.6073,-1.7379,.3933;1.3758,-.7479,1.783;1.3296,.1611,1.4294;-2.3201,-.909,-.0264;-2.79,-1.4164,.6408;2.2573,-.8571,2.1497;-1.4618,-1.3814,-.1916;.9678,1.6622,.3977;1.2694,2.532,.6764;-1.6668,1.6699,.1441;-2.0334,2.056,-.657;.1152,-1.9501,-.4214;.5462,-1.4005,-1.1009; 1.5404848 1.3606439 1.1578732 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= 2.68D-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 -458.847485207659 -458.861545282296 -0.014060074637 -458.861637735938 -0.000092453642 -458.861693266112 -0.000055530174 -458.861707632245 -0.000014366133 -458.861707741464 -0.000000109220 -458.861707795858 -0.000000054394 -458.861707797996 -0.000000002138 -458.861707798047 -0.000000000051 -458.861707798 9 4.573281578698e+02 -1.674188765002e+03 4.637807590747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT453.400S Fri Sep 30 02:45:18 2022 -19.14365 -19.12786 -19.12708 -19.12704 -19.11552 -19.10184 -1.03590 -1.01709 -1.01479 -1.01390 -1.00032 -0.98480 -0.56088 -0.54096 -0.54046 -0.53782 -0.52580 -0.51085 -0.44323 -0.42532 -0.39869 -0.39655 -0.38562 -0.36063 -0.34323 -0.32573 -0.32103 -0.32076 -0.31622 -0.30038 -0.00377 0.03384 0.03985 0.04069 0.06139 0.09854 0.11413 0.11801 0.12602 0.12941 0.14163 0.14480 0.16116 0.16366 0.16753 0.18722 0.19731 0.20131 0.20941 0.21719 0.22695 0.23625 0.24022 0.24991 0.26644 0.26817 0.27406 0.27576 0.28945 0.29963 0.30613 0.34675 0.34948 0.37083 0.39945 0.41624 0.46949 0.47305 0.47885 0.48861 0.50300 0.52325 0.52751 0.54694 0.54825 0.57195 0.58167 0.58664 0.60814 0.61888 0.63017 0.64349 0.65676 0.68719 0.70245 0.72013 0.72678 0.75152 0.75684 0.78360 0.79939 0.81395 0.82140 0.83770 0.84330 0.85419 0.86221 0.87218 0.88498 0.89560 0.90503 0.92067 0.93375 0.93928 0.95526 0.96104 0.97489 0.99206 1.00009 1.01767 1.03520 1.05439 1.05794 1.07231 1.08047 1.08450 1.10237 1.10880 1.11430 1.11759 1.13278 1.14183 1.15813 1.17626 1.18850 1.19760 1.22803 1.23902 1.24953 1.25595 1.27387 1.28230 1.30474 1.31789 1.32048 1.33844 1.35168 1.38050 1.40584 1.43103 1.43706 1.47380 1.49457 1.50943 1.51494 1.53121 1.54743 1.55429 1.57172 1.59870 1.60755 1.64447 1.68145 1.72252 1.74222 1.78808 1.80963 1.82754 1.84864 1.95667 2.00591 2.04448 2.09985 2.12102 2.20068 2.22964 2.23400 2.27105 2.67635 2.68340 2.69846 2.71964 2.73163 2.74034 2.76733 2.79569 2.87930 2.88906 2.89409 2.95116 3.06523 3.10383 3.11263 3.15463 3.15560 3.17946 3.21204 3.22899 3.23283 3.27073 3.30033 3.31423 3.32635 3.35714 3.37413 3.38206 3.39153 3.41621 3.42218 3.43419 3.44657 3.46578 3.47452 3.48346 3.48783 3.50069 3.52605 3.53905 3.56514 3.59743 3.75757 3.77588 3.80172 3.84892 3.86823 3.94676 4.00116 4.00715 4.01499 4.01661 4.03804 4.10039 4.12522 4.15177 4.16072 4.18927 4.22457 4.25778 4.29641 4.30257 4.33291 4.35117 4.37210 4.40029 4.62265 4.63238 4.64431 4.64518 4.65535 4.71152 4.79807 4.82735 4.84000 4.84846 4.86262 4.88109 5.06867 5.07231 5.09815 5.11408 5.11570 5.12493 5.13186 5.14043 5.17146 5.18503 5.19037 5.23253 5.25083 5.26272 5.27271 5.28810 5.30133 5.30604 5.32377 5.35709 5.36748 5.38910 5.39913 5.43376 5.43790 5.45877 5.46826 5.48376 5.50049 5.50328 5.51959 5.56274 5.57348 5.58856 5.59380 5.60565 5.61532 5.63307 5.63996 5.68900 5.72336 5.74420 5.77889 5.79009 5.79241 5.80515 5.84688 5.90900 6.90821 6.93397 6.96252 6.96891 6.97298 6.99983 7.02136 7.02288 7.05606 7.07125 7.08570 7.13877 14.34875 14.34990 14.35314 14.38121 14.38650 14.39427 14.41065 14.41392 14.42395 14.42557 14.42944 14.43663 14.44251 14.44725 14.46078 14.46969 14.47663 14.48971 14.64935 14.65055 14.66351 14.67370 14.67738 14.69862 15.03493 15.05712 15.06228 15.07367 15.07877 15.10628 49.98171 49.98535 50.01029 50.03330 50.04289 50.06238 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 -0.616133 0.231927 0.372397 0.474683 0.501301 0.358710 -0.629283 0.387148 -0.718214 0.229378 0.228865 0.474211 -0.732890 0.253962 -0.701285 0.226379 -0.685898 0.344741 -0.00000 2.5772 2.8491 0.6216 3.8917 -29.0011 -38.1044 -40.0835 3.0441 -0.0647 -3.7615 6.7286 -2.3747 -4.3538 3.0441 -0.0647 -3.7615 21.9108 32.3702 -2.2481 1.9793 -2.5664 5.0805 14.7790 0.2554 5.3834 11.0618 -490.3437 -459.3167 -339.1982 10.7271 -18.2193 30.4410 -15.1560 -5.9407 1.5135 -143.5145 -89.0535 -129.7110 -38.9871 18.0810 -4.7957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8617078 RMSD=7.785e-09 Dipole=-1.5080484,0.0949421,0.2471527 Quadrupole=3.5954341,-3.4101315,-0.1853025,4.4042317,0.7352363,-0.1497885 PG=C01 [X(H12O6)] 0 -0.7566034131 -2.1587579271 0.5696304105 0 -1.3494804458 -2.9057462559 0.4516873622 0 -1.3171452319 -1.3625142936 0.6261827673 0 1.024507101 1.3250449978 1.2314333256 0 -1.1133081576 0.8664175387 1.0402539132 0 0.4718698217 -0.5892041801 -1.741065721 0 -1.0012990973 0.4973322237 -2.1298629527 0 -1.4425398736 0.5533220845 -1.2605320186 0 2.3127439237 0.7841637394 0.2980009234 0 2.8453247831 1.3701719742 -0.246392355 0 -1.689345286 0.3254438476 -2.7781840312 0 1.9702728591 0.0703738238 -0.30224647 0 -1.8600097143 0.4253167248 0.5444835687 0 -2.6744640436 0.8057699183 0.8866809505 0 0.2172374361 1.5033318097 1.7807194245 0 0.4298132273 1.1736422088 2.6590181351 0 1.1452849484 -1.0775367112 -1.2321367108 0 0.6197063155 -1.6398362271 -0.6345180845