Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 6Agua-solo CONF65 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.2,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1862,-2.1497;-.2388,-.9699,-1.7247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212889/Gau-5709.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212889/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF65 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 9 9 9 10 11 13 15 17 2 3 18 13 15 13 17 8 11 16 10 12 14 15 17 14 16 18 0.9866 0.9618 1.7131 1.7071 0.962 0.962 0.9617 0.962 0.9866 1.7075 0.9868 0.9622 1.718 1.7127 1.7131 0.9862 0.9868 0.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 10 10 12 2 2 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 12 14 14 5 14 14 10 16 16 11 18 18 104.7407 102.5572 105.501 104.6439 105.4639 103.8233 104.4371 104.8158 102.9976 105.8307 101.9992 104.6464 104.7106 104.6736 101.5293 104.5867 104.6653 106.5883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 7 1 1 9 7 9 7 1 2 10 11 14 16 18 2 10 11 14 16 18 13 15 17 13 15 17 13 15 17 13 15 17 6 3 5 7 2 4 6 3 5 7 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.6645 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 177.1117 179.401 178.5096 177.4587 178.69 180.6041 179.8158 181.3685 177.6197 178.2128 180.4381 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 3 18 18 2 2 3 3 8 8 11 11 8 8 16 16 10 10 12 12 12 12 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 5 14 5 14 6 11 6 11 4 10 4 10 6 18 6 18 2 5 2 5 4 16 4 16 118.6175 -132.5192 -131.6531 -22.7898 55.1367 -55.0229 164.3452 54.1856 124.6467 -127.0181 -125.8259 -17.4907 85.6688 -163.9911 -24.4166 85.9234 93.1126 -157.2179 -15.5763 94.0932 153.2659 44.9215 46.011 -62.3334 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 312 210 286.6610267638 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= 3.13D-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 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00111 0.00305 0.00406 0.00431 0.00585 0.00695 0.01024 0.01383 0.01585 0.01622 0.01761 0.02002 0.02143 0.03767 0.04354 0.04687 0.04831 0.05365 0.05943 0.06297 0.06637 0.06799 0.07114 0.07946 0.07979 0.08525 0.08716 0.08881 0.09334 0.09549 0.10572 0.12980 0.14084 0.14864 0.24061 0.47141 0.48126 0.48875 0.49753 0.50091 0.50254 0.55006 0.55060 0.55069 0.55126 0.56217 0.59893 -5.59948654e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86331 1.82395 3.33533 3.31867 1.82395 1.82357 1.82435 1.82356 1.86347 3.31781 1.86331 1.82448 3.32589 3.33623 3.32482 1.86352 1.86335 1.86325 1.83615 1.79579 1.90041 1.83908 1.95528 1.82287 1.83064 1.84871 1.87524 1.95450 1.81833 1.83907 1.89903 1.83594 1.79077 1.88827 1.83156 1.85382 3.04564 3.11869 3.07379 3.07152 3.07238 3.12010 3.14645 3.12792 3.14139 3.13499 3.07319 3.15716 2.08601 -2.23146 -2.21888 -0.25317 0.84735 -1.14614 2.78498 0.79150 2.09613 -2.21258 -2.21845 -0.24397 1.60894 -2.72742 -0.45852 1.48830 1.50480 -2.71493 -0.43272 1.63074 2.74705 0.81250 0.77137 -1.16318 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00003 -0.00004 -0.00033 -0.00020 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 -0.00013 0.00003 -0.00003 0.00027 -0.00065 -0.00002 -0.00008 0.00000 0.00002 0.00012 -0.00031 -0.00023 0.00021 0.00030 0.00017 0.00007 0.00004 0.00009 0.00010 0.00023 0.00016 -0.00002 0.00001 0.00005 -0.00059 0.00009 -0.00014 0.00012 0.00018 -0.00031 -0.00016 0.00010 0.00022 0.00017 -0.00014 0.00036 0.00006 -0.00006 0.00021 0.00027 0.00062 -0.00003 0.00032 -0.00109 -0.00049 -0.00115 -0.00055 -0.00042 -0.00038 0.00003 0.00007 0.00063 0.00036 0.00019 -0.00008 -0.00061 -0.00030 -0.00073 -0.00041 0.00048 0.00043 0.00027 0.00022 0.00001 0.00003 0.00012 0.00020 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00012 0.00002 0.00001 0.00022 0.00008 0.00013 0.00000 -0.00000 0.00000 -0.00006 -0.00002 -0.00004 -0.00007 -0.00025 0.00010 -0.00001 -0.00000 0.00005 -0.00019 0.00010 -0.00005 -0.00007 0.00001 -0.00003 -0.00008 -0.00004 -0.00001 0.00013 0.00003 0.00000 -0.00006 -0.00003 -0.00010 0.00005 -0.00002 0.00005 -0.00017 0.00006 -0.00015 0.00004 -0.00003 -0.00001 -0.00008 -0.00000 0.00015 -0.00010 0.00005 0.00013 0.00004 0.00001 -0.00009 -0.00002 -0.00011 0.00026 0.00017 -0.00002 -0.00025 -0.00002 -0.00025 0.00008 0.00011 0.00001 0.00004 -0.00002 -0.00002 -0.00021 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 0.00004 -0.00002 0.00049 -0.00058 0.00010 -0.00008 0.00000 0.00002 0.00006 -0.00033 -0.00027 0.00013 0.00006 0.00027 0.00007 0.00003 0.00014 -0.00009 0.00033 0.00011 -0.00008 0.00002 0.00003 -0.00067 0.00005 -0.00015 0.00025 0.00021 -0.00031 -0.00022 0.00007 0.00013 0.00021 -0.00016 0.00041 -0.00011 -0.00000 0.00006 0.00031 0.00059 -0.00004 0.00024 -0.00109 -0.00034 -0.00125 -0.00050 -0.00029 -0.00035 0.00004 -0.00002 0.00061 0.00025 0.00045 0.00009 -0.00063 -0.00055 -0.00074 -0.00066 0.00056 0.00053 0.00028 0.00026 1.86329 1.82393 3.33513 3.31868 1.82395 1.82355 1.82433 1.82353 1.86345 3.31781 1.86335 1.82446 3.32638 3.33566 3.32492 1.86344 1.86336 1.86327 1.83621 1.79546 1.90014 1.83921 1.95534 1.82314 1.83071 1.84874 1.87538 1.95441 1.81867 1.83918 1.89894 1.83596 1.79080 1.88761 1.83162 1.85368 3.04589 3.11890 3.07348 3.07130 3.07245 3.12022 3.14667 3.12776 3.14179 3.13488 3.07319 3.15722 2.08632 -2.23088 -2.21892 -0.25293 0.84626 -1.14647 2.78373 0.79100 2.09584 -2.21292 -2.21841 -0.24399 1.60955 -2.72717 -0.45807 1.48840 1.50417 -2.71548 -0.43347 1.63008 2.74761 0.81303 0.77165 -1.16293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001334 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.666051e-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 7 9 9 9 10 11 13 15 17 2 3 18 13 15 13 17 8 11 16 10 12 14 15 17 14 16 18 0.986 0.9652 1.765 1.7562 0.9652 0.965 0.9654 0.965 0.9861 1.7557 0.986 0.9655 1.76 1.7655 1.7594 0.9861 0.986 0.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 10 10 12 2 2 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 12 14 14 5 14 14 10 16 16 11 18 18 105.2034 102.8912 108.8854 105.3715 112.0292 104.4427 104.888 105.9231 107.4434 111.9845 104.1828 105.3711 108.8064 105.1915 102.6035 108.1901 104.9409 106.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 9 7 1 1 9 7 9 7 2 10 11 14 16 18 2 10 11 14 16 13 15 17 13 15 17 13 15 17 13 15 6 3 5 7 2 4 6 3 5 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5026 -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 = 0.0 178.6877 176.1152 175.9852 176.0343 178.7683 180.2786 179.2168 179.9882 179.6218 176.081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 8 8 11 11 8 8 16 16 10 10 12 12 12 12 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 5 14 5 14 6 11 6 11 4 10 4 10 6 18 6 18 2 5 2 5 4 16 4 119.5195 -127.8535 -127.1327 -14.5057 48.5494 -65.6687 159.5676 45.3495 120.0994 -126.7714 -127.1077 -13.9786 92.1853 -156.2697 -26.2714 85.2736 86.2186 -155.5538 -24.7933 93.4343 157.3943 46.5526 44.1962 -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) -0.0134261978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9875,-2.3058,-.9569;-.8336,-2.1175,-.0007;-1.9325,-2.178,-1.0825;-.0479,2.3734,1.9005;-.1406,-2.5427,2.0178;1.085,-.183,-1.812;-.9417,2.0007,-1.0377;-.7127,2.7225,-1.631;1.658,-.1244,1.2985;1.2862,.789,1.2637;-.5424,1.1999,-1.4534;1.9141,-.3139,.3905;-.4882,-1.7354,1.6268;.296,-1.1442,1.5366;.5709,2.342,1.1645;.0022,2.2464,.3638;.1845,-.1863,-2.1497;-.2388,-.9699,-1.7247; 0.000000 0.986594 0.000000 0.961784 1.543139 0.000000 5.562614 4.939707 5.758947 0.000000 3.101935 2.176102 3.599358 4.918394 0.000000 3.087569 3.271802 3.690202 4.647755 4.662425 0.000000 4.307469 4.248132 4.294772 3.093723 5.533546 3.078174 0.000000 5.080717 5.108652 5.079738 3.610489 6.431436 3.421399 0.962012 0.000000 4.104060 3.445037 4.772530 3.084081 3.098438 3.163368 4.090447 4.722984 0.000000 4.436049 3.813187 4.966646 2.166974 3.701979 3.231940 3.424657 4.014160 0.986768 0.000000 3.568596 3.633278 3.671571 3.587514 5.120343 2.165528 0.986575 1.542297 3.764054 3.300810 0.000000 3.768567 3.309970 4.521081 3.653907 3.440536 2.357044 3.943624 4.495091 0.962225 1.540466 3.424294 0.000000 2.692558 1.707055 3.101893 4.141433 0.961991 4.087883 4.611251 5.526002 2.703558 3.106958 4.255204 3.052887 0.000000 3.035472 2.141670 3.590871 3.553102 1.542047 3.572118 4.248460 5.099295 1.718020 2.189136 3.890772 2.149669 0.986248 0.000000 5.341442 4.818495 5.634385 0.962036 5.009455 3.936978 2.693369 3.099579 2.698697 1.712728 3.065479 3.075243 4.238024 3.516791 0.000000 4.842156 4.458211 5.040863 1.542784 5.068724 3.436375 1.707488 2.171850 3.039097 2.140736 2.166524 3.195504 4.206055 3.599781 0.986775 0.000000 2.699803 3.063425 3.096391 4.796881 4.798590 0.961712 2.699504 3.087827 3.750264 3.717002 1.713121 3.075729 4.136938 3.810367 4.186333 3.502675 0.000000 1.713094 2.154755 2.177244 4.935235 4.060733 1.542535 3.128944 3.723862 3.667694 3.788144 2.207731 3.088561 3.446831 3.309458 4.469012 3.842493 0.986890 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:2.5286,.851,-.2392;2.2238,-.0589,-.4687;2.5956,1.3068,-1.0834;-2.4956,-1.3848,-1.0767;2.314,-2.233,-.495;.1419,1.2772,1.6726;-1.68,1.5856,-.7892;-2.372,2.172,-.4688;-.3222,-1.7939,1.0728;-1.1405,-1.4929,.6109;-.9339,1.7109,-.1561;-.0989,-1.0675,1.663;1.6289,-1.6261,-.7912;.9106,-1.7147,-.1211;-2.5122,-.9157,-.2369;-2.234,.0045,-.4591;.3488,1.8943,.9646;1.1544,1.52,.5345; 1.6428312 1.2707734 0.8773373 -19.12218 -19.12186 -19.12185 -19.12177 -19.12152 -19.12152 -1.02739 -1.01934 -1.01858 -1.00374 -1.00315 -0.99485 -0.53314 -0.53284 -0.53172 -0.52965 -0.52883 -0.52859 -0.43326 -0.42130 -0.41912 -0.39059 -0.38749 -0.37921 -0.32591 -0.32452 -0.32310 -0.32252 -0.32029 -0.31791 0.00480 0.04686 0.05637 0.05851 0.08339 0.11097 0.11303 0.11850 0.12196 0.14557 0.15220 0.15356 0.15735 0.16851 0.16956 0.18197 0.18866 0.19865 0.21915 0.22280 0.22890 0.23670 0.24335 0.25471 0.26173 0.26395 0.27244 0.28788 0.29971 0.31047 0.33796 0.34905 0.37181 0.37530 0.41924 0.47724 0.49479 0.50587 0.52380 0.53430 0.54009 0.55672 0.57113 0.60047 0.62085 0.62354 0.65100 0.66906 0.91932 0.92182 0.96111 0.96417 0.97053 0.97460 0.98469 1.00623 1.02234 1.02768 1.03990 1.06841 1.07601 1.08341 1.09850 1.11598 1.11904 1.12826 1.18844 1.21421 1.24770 1.26587 1.29358 1.29938 1.30948 1.32371 1.32871 1.37639 1.38528 1.39278 1.39818 1.42354 1.43508 1.44101 1.46927 1.52590 1.57190 1.59378 1.62791 1.63704 1.65520 1.67734 1.68737 1.71689 1.75770 1.78086 1.81150 1.81570 2.01164 2.01392 2.03070 2.03809 2.04832 2.07300 2.29687 2.31560 2.32546 2.38330 2.39208 2.43649 2.59403 2.61570 2.61994 2.64630 2.66087 2.69252 2.72894 2.75697 2.76564 2.79962 2.81985 2.83144 3.06672 3.06974 3.08315 3.08824 3.09923 3.11552 3.12339 3.12543 3.14096 3.15839 3.16947 3.18626 3.28869 3.29963 3.31613 3.32508 3.34579 3.36661 3.64599 3.67690 3.70853 3.72034 3.75197 3.75360 3.89090 3.89707 3.91257 3.92716 3.93682 3.94496 4.97296 4.99503 5.00180 5.00532 5.03116 5.03559 5.39606 5.40495 5.40764 5.40994 5.41735 5.42942 5.66179 5.66936 5.67522 5.67844 5.68170 5.69185 49.87898 49.88201 49.89195 49.92412 49.94118 49.95552 1-A. 0.1829 0.1116 0.3825 0.4384 -41.9381 -45.7120 -38.9709 -8.5804 -0.4903 1.1146 0.2689 -3.5050 3.2361 -8.5804 -0.4903 1.1146 2.2868 -3.7597 10.8331 0.2581 1.5618 -19.5523 1.0998 2.5782 -17.5046 -20.7212 -871.5446 -623.2783 -172.0612 -101.9747 -7.0864 -60.6547 2.4441 -0.1173 6.2159 -154.8680 -148.0879 -157.9456 0.0763 -1.0490 21.5376 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:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3895,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; 0.000000 0.986020 0.000000 0.965192 1.550158 0.000000 5.567350 5.002592 5.683354 0.000000 3.237082 2.298731 3.743730 5.064814 0.000000 3.146852 3.314880 3.778039 4.751676 4.679905 0.000000 4.334438 4.365427 4.295031 3.163847 5.767126 3.175117 0.000000 5.120529 5.239384 5.082654 3.745102 6.683343 3.587270 0.964988 0.000000 4.212074 3.560508 4.843926 3.191040 3.175906 3.129103 4.173051 4.862119 0.000000 4.474183 3.874322 4.959385 2.268721 3.766821 3.222549 3.487933 4.148696 0.986019 0.000000 3.634243 3.771390 3.731616 3.652657 5.341538 2.255667 0.986105 1.551801 3.829875 3.341939 0.000000 3.996596 3.533702 4.720773 3.772924 3.581892 2.359408 4.052905 4.651324 0.965472 1.547111 3.528091 0.000000 2.739274 1.756166 3.165007 4.278018 0.964993 4.081963 4.837124 5.766999 2.744556 3.145111 4.461555 3.163585 0.000000 3.101319 2.214775 3.652626 3.718143 1.551824 3.558802 4.459532 5.339003 1.759986 2.240976 4.077918 2.246868 0.986133 0.000000 5.350795 4.872842 5.575582 0.965195 5.112557 4.032450 2.738869 3.237281 2.751255 1.765459 3.104907 3.145162 4.327110 3.628485 0.000000 4.875112 4.550956 5.013745 1.550056 5.234366 3.563359 1.755712 2.298842 3.114596 2.202006 2.217779 3.300798 4.360710 3.766947 0.986043 0.000000 2.750751 3.118966 3.191244 4.849206 4.873698 0.965404 2.744070 3.174697 3.727993 3.689625 1.759418 3.107952 4.182914 3.839409 4.224343 3.569334 0.000000 1.764982 2.205431 2.269262 4.958616 4.156336 1.547582 3.148586 3.770325 3.683256 3.771864 2.244245 3.191997 3.494640 3.346568 4.480838 3.880030 0.985989 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:2.4351,1.1054,-.3645;2.27,.1479,-.5324;2.4001,1.5244,-1.2333;-2.3889,-1.536,-1.2294;2.5774,-2.1279,-.4304;.1078,1.195,1.7517;-1.8633,1.5409,-.7134;-2.5838,2.1182,-.4327;-.2042,-1.8443,1.076;-1.0127,-1.5873,.5736;-1.1388,1.6913,-.0615;-.0978,-1.1554,1.744;1.8577,-1.5498,-.7114;1.1356,-1.6935,-.0554;-2.4333,-1.1148,-.3621;-2.2708,-.1571,-.5313;.2064,1.861,1.0598;1.0147,1.5933,.5626; 1.5755694 1.2339091 0.8496272 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= 3.50D-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 7.19576396e-02 4.38899241e-02 1.50469007e-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 0.001394844 -0.001303206 -0.001848882 0.000134615 -0.000071425 0.001822112 -0.003760326 -0.000220469 -0.001009125 -0.001893815 0.000895702 0.003094379 0.000467332 -0.003000959 0.002080323 0.003839268 0.000106516 0.000701160 -0.001584074 0.000010391 0.001710722 -0.000175875 0.002972804 -0.002160799 0.000797138 -0.001074004 0.002258908 -0.000311864 0.001406327 -0.000082453 0.000346489 -0.001476116 -0.001199786 0.001686489 -0.000983239 -0.003102297 -0.002181917 0.000790566 -0.000020566 0.001549497 0.001244743 0.000405258 0.002549937 0.001001680 0.000512300 -0.001175731 0.000046191 -0.001422449 -0.001264237 0.000901875 -0.001998866 -0.000417771 -0.001247377 0.000260062 0.003839268 0.001623747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.875646386626 -458.875646717650 -0.000000331024 -458.875646713247 0.000000004403 -458.875646724286 -0.000000011040 -458.875646724335 -0.000000000048 -458.875646724344 -0.000000000010 -458.875646724 6 4.572822334544e+02 -1.649661989518e+03 4.511948272987e+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) PT5128.400S Fri Sep 30 02:35:52 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 -0.757733 0.443864 0.312145 0.310385 0.321025 0.303020 -0.771713 0.320925 -0.734480 0.441391 0.445248 0.303198 -0.765540 0.436462 -0.754576 0.442705 -0.735523 0.439197 -0.00000 -19.12321 -19.12319 -19.12286 -19.12284 -19.12266 -19.12263 -1.02384 -1.01661 -1.01631 -1.00350 -1.00279 -0.99571 -0.53404 -0.53365 -0.53160 -0.52921 -0.52802 -0.52701 -0.43111 -0.41892 -0.41701 -0.38902 -0.38536 -0.37678 -0.32600 -0.32584 -0.32367 -0.32320 -0.32065 -0.31848 0.00406 0.04560 0.05522 0.05631 0.08129 0.10970 0.11239 0.11800 0.12051 0.14404 0.15173 0.15287 0.15358 0.16757 0.16952 0.18160 0.18327 0.19406 0.22326 0.22422 0.22594 0.22976 0.23928 0.25369 0.25789 0.26061 0.26203 0.27990 0.28944 0.29927 0.32784 0.34271 0.35549 0.35655 0.41705 0.48756 0.49344 0.51014 0.52357 0.53135 0.53670 0.55057 0.57576 0.59364 0.61054 0.62468 0.64253 0.65100 0.92767 0.93556 0.95731 0.96786 0.96974 0.97746 0.98674 1.00346 1.02100 1.03171 1.04446 1.06363 1.06447 1.07646 1.09293 1.10411 1.11223 1.11354 1.20271 1.21938 1.24729 1.27261 1.28951 1.29115 1.30052 1.31072 1.32572 1.36211 1.36764 1.37267 1.37783 1.40581 1.41902 1.42481 1.44845 1.50506 1.56551 1.58642 1.62783 1.63092 1.63914 1.66813 1.69453 1.72905 1.75294 1.77887 1.80060 1.80630 2.01322 2.01686 2.02736 2.03134 2.04602 2.06815 2.27129 2.29381 2.29623 2.35181 2.36268 2.40546 2.55934 2.57450 2.58019 2.59540 2.60433 2.65783 2.72123 2.73015 2.73305 2.76034 2.77921 2.79213 3.06992 3.07074 3.08475 3.08924 3.09668 3.11582 3.12002 3.12533 3.14124 3.15287 3.16833 3.17991 3.28774 3.29567 3.31083 3.31676 3.33308 3.35112 3.66446 3.67987 3.70946 3.71009 3.73476 3.73987 3.88315 3.89018 3.89882 3.91623 3.91899 3.92597 4.97480 4.98593 4.99739 5.00217 5.01785 5.03132 5.36582 5.38740 5.39931 5.40352 5.40665 5.42755 5.65098 5.65301 5.65708 5.66037 5.67314 5.69052 49.87092 49.87330 49.88522 49.91023 49.93359 49.93391 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 -0.743186 0.430446 0.312047 0.311903 0.323984 0.302315 -0.758974 0.323981 -0.713629 0.420553 0.427380 0.302151 -0.758844 0.426663 -0.742973 0.430138 -0.713913 0.419958 0.00000 1.38258432e-02 1.41195647e-02 1.29280251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0351 0.0359 0.3286 0.3324 -40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850 0.6063 -5.2975 4.6912 -9.5901 -0.0082 0.1850 0.2169 -0.4878 9.1048 0.0714 0.2115 -14.0129 0.2086 0.5571 -20.8397 -20.2277 -851.4963 -650.2140 -167.0567 -141.6405 -0.5748 -58.1360 0.2293 0.0150 1.2792 -168.7530 -150.5915 -157.0748 -0.1402 0.0998 28.0139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8756467 5.403E-9 9.583E-6 1.4581488,1.6390589,-3.0972077,-2.7228261,-3.779194,-5.9914006 C01 [X(H12O6)] 0.1109529 -0.0312076 -0.0618016 0.000003687 -0.000014810 -0.000000233 -0.000000822 0.000000394 -0.000000042 -0.000001923 0.000000789 0.000005369 -0.000001294 0.000001418 -0.000000975 0.000003712 -0.000000851 0.000000638 -0.000001535 0.000001083 0.000001856 -0.000001040 -0.000021039 0.000001591 0.000001444 0.000001237 -0.000003260 0.000003783 -0.000005360 -0.000012185 -0.000011043 0.000026217 -0.000000695 -0.000011716 0.000003089 -0.000004913 0.000009619 0.000007448 0.000003622 0.000014741 0.000023093 -0.000004998 -0.000015013 -0.000015366 0.000025676 0.000008414 -0.000004867 -0.000008141 -0.000001188 0.000005365 -0.000003897 0.000011738 -0.000005662 -0.000014883 -0.000011565 -0.000002179 0.000015470 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:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3894,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 6Agua-solo CONF65 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3895,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; Optimization 6Agua-solo CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF65/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 7 9 9 9 10 11 13 15 17 2 3 18 13 15 13 17 8 11 16 10 12 14 15 17 14 16 18 0.986 0.9652 1.765 1.7562 0.9652 0.965 0.9654 0.965 0.9861 1.7557 0.986 0.9655 1.76 1.7655 1.7594 0.9861 0.986 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 10 10 12 2 2 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 12 14 14 5 14 14 10 16 16 11 18 18 105.2034 102.8912 108.8854 105.3715 112.0292 104.4427 104.888 105.9231 107.4434 111.9845 104.1828 105.3711 108.8064 105.1915 102.6035 108.1901 104.9409 106.2162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 7 1 1 9 7 9 7 1 2 10 11 14 16 18 2 10 11 14 16 18 13 15 17 13 15 17 13 15 17 13 15 17 6 3 5 7 2 4 6 3 5 7 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.5026 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 178.6877 176.1152 175.9852 176.0343 178.7683 180.2786 179.2168 179.9882 179.6218 176.081 180.8921 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 3 18 18 2 2 3 3 8 8 11 11 8 8 16 16 10 10 12 12 12 12 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 5 14 5 14 6 11 6 11 4 10 4 10 6 18 6 18 2 5 2 5 4 16 4 16 119.5195 -127.8535 -127.1327 -14.5057 48.5494 -65.6687 159.5676 45.3495 120.0994 -126.7714 -127.1077 -13.9786 92.1853 -156.2697 -26.2714 85.2736 86.2186 -155.5538 -24.7933 93.4343 157.3943 46.5526 44.1962 -66.6455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00030 0.00071 0.00157 0.00188 0.00232 0.00311 0.00457 0.00525 0.00561 0.00794 0.00878 0.00950 0.01159 0.01334 0.01362 0.01432 0.01485 0.01597 0.01682 0.01755 0.01887 0.01912 0.01980 0.02013 0.02083 0.02118 0.02219 0.02282 0.03031 0.06109 0.06362 0.06368 0.06827 0.07102 0.07413 0.17634 0.43166 0.44064 0.44834 0.45289 0.45842 0.46046 0.52573 0.52681 0.52684 0.52702 0.52705 0.53703 Angle between quadratic step and forces= 75.34 degrees. 1 2 3 0.00307830 0.00000630 0.00000000 0.00000667 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86331 1.82395 3.33533 3.31867 1.82395 1.82357 1.82435 1.82356 1.86347 3.31781 1.86331 1.82448 3.32589 3.33623 3.32482 1.86352 1.86335 1.86325 1.83615 1.79579 1.90041 1.83908 1.95528 1.82287 1.83064 1.84871 1.87524 1.95450 1.81833 1.83907 1.89903 1.83594 1.79077 1.88827 1.83156 1.85382 3.04564 3.11869 3.07379 3.07152 3.07238 3.12010 3.14645 3.12792 3.14139 3.13499 3.07319 3.15716 2.08601 -2.23146 -2.21888 -0.25317 0.84735 -1.14614 2.78498 0.79150 2.09613 -2.21258 -2.21845 -0.24397 1.60894 -2.72742 -0.45852 1.48830 1.50480 -2.71493 -0.43272 1.63074 2.74705 0.81250 0.77137 -1.16318 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00022 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00011 0.00006 -0.00003 0.00038 -0.00073 0.00066 -0.00008 0.00001 0.00004 -0.00007 -0.00171 -0.00076 -0.00003 -0.00101 -0.00006 0.00020 0.00072 0.00273 -0.00082 0.00174 -0.00002 -0.00031 -0.00001 0.00042 -0.00328 -0.00019 -0.00190 0.00035 0.00012 -0.00073 0.00005 0.00012 -0.00016 0.00033 -0.00052 0.00139 0.00054 0.00008 -0.00044 0.00197 0.00256 0.00048 0.00107 -0.00722 -0.00253 -0.00834 -0.00365 -0.00209 -0.00220 -0.00254 -0.00266 0.00549 0.00284 0.00697 0.00432 -0.00269 -0.00266 -0.00438 -0.00434 0.00784 0.00778 0.00430 0.00424 0.00001 0.00001 0.00022 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00011 0.00006 -0.00003 0.00038 -0.00073 0.00066 -0.00008 0.00001 0.00004 -0.00007 -0.00171 -0.00076 -0.00003 -0.00101 -0.00006 0.00020 0.00072 0.00273 -0.00082 0.00174 -0.00002 -0.00031 -0.00001 0.00042 -0.00328 -0.00020 -0.00190 0.00035 0.00012 -0.00073 0.00005 0.00012 -0.00016 0.00033 -0.00052 0.00139 0.00054 0.00008 -0.00045 0.00197 0.00256 0.00048 0.00107 -0.00722 -0.00253 -0.00834 -0.00365 -0.00209 -0.00220 -0.00254 -0.00266 0.00549 0.00284 0.00697 0.00433 -0.00269 -0.00266 -0.00438 -0.00435 0.00784 0.00778 0.00430 0.00424 1.86331 1.82396 3.33555 3.31870 1.82397 1.82358 1.82438 1.82357 1.86344 3.31793 1.86336 1.82445 3.32628 3.33551 3.32547 1.86344 1.86336 1.86329 1.83608 1.79408 1.89965 1.83905 1.95427 1.82281 1.83084 1.84942 1.87797 1.95368 1.82008 1.83905 1.89872 1.83593 1.79119 1.88500 1.83136 1.85192 3.04600 3.11881 3.07306 3.07157 3.07250 3.11994 3.14678 3.12740 3.14278 3.13553 3.07327 3.15672 2.08798 -2.22890 -2.21841 -0.25210 0.84013 -1.14867 2.77664 0.78785 2.09404 -2.21478 -2.22099 -0.24663 1.61442 -2.72458 -0.45155 1.49263 1.50211 -2.71759 -0.43710 1.62639 2.75488 0.82028 0.77567 -1.15894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.012049 0.003079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383776e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.3140927327 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) -0.0128829008 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986020 0.000000 0.965192 1.550158 0.000000 5.567350 5.002592 5.683354 0.000000 3.237082 2.298731 3.743730 5.064814 0.000000 3.146852 3.314880 3.778039 4.751676 4.679905 0.000000 4.334438 4.365427 4.295031 3.163847 5.767126 3.175117 0.000000 5.120529 5.239384 5.082654 3.745102 6.683343 3.587270 0.964988 0.000000 4.212074 3.560508 4.843926 3.191040 3.175906 3.129103 4.173051 4.862119 0.000000 4.474183 3.874322 4.959385 2.268721 3.766821 3.222549 3.487933 4.148696 0.986019 0.000000 3.634243 3.771390 3.731616 3.652657 5.341538 2.255667 0.986105 1.551801 3.829875 3.341939 0.000000 3.996596 3.533702 4.720773 3.772924 3.581892 2.359408 4.052905 4.651324 0.965472 1.547111 3.528091 0.000000 2.739274 1.756166 3.165007 4.278018 0.964993 4.081963 4.837124 5.766999 2.744556 3.145111 4.461555 3.163585 0.000000 3.101319 2.214775 3.652626 3.718143 1.551824 3.558802 4.459532 5.339003 1.759986 2.240976 4.077918 2.246868 0.986133 0.000000 5.350795 4.872842 5.575582 0.965195 5.112557 4.032450 2.738869 3.237281 2.751255 1.765459 3.104907 3.145162 4.327110 3.628485 0.000000 4.875112 4.550956 5.013745 1.550056 5.234366 3.563359 1.755712 2.298842 3.114596 2.202006 2.217779 3.300798 4.360710 3.766947 0.986043 0.000000 2.750751 3.118966 3.191244 4.849206 4.873698 0.965404 2.744070 3.174697 3.727993 3.689625 1.759418 3.107952 4.182914 3.839409 4.224343 3.569334 0.000000 1.764982 2.205431 2.269262 4.958616 4.156336 1.547582 3.148586 3.770325 3.683256 3.771864 2.244245 3.191997 3.494640 3.346568 4.480838 3.880030 0.985989 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:2.4351,1.1054,-.3645;2.27,.1479,-.5324;2.4001,1.5244,-1.2333;-2.3889,-1.536,-1.2294;2.5774,-2.1279,-.4304;.1078,1.195,1.7517;-1.8633,1.5409,-.7134;-2.5838,2.1182,-.4327;-.2042,-1.8443,1.076;-1.0127,-1.5873,.5736;-1.1388,1.6913,-.0615;-.0978,-1.1554,1.744;1.8577,-1.5498,-.7114;1.1356,-1.6935,-.0554;-2.4333,-1.1148,-.3621;-2.2708,-.1571,-.5313;.2064,1.861,1.0598;1.0147,1.5933,.5626; 1.5755694 1.2339091 0.8496272 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= 3.50D-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 -458.875646724338 -458.875646724 1 4.572822341966e+02 -1.649662002832e+03 4.511948398704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 2.50D+01 1.66D+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= 1.05D+00 1.59D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.02D-02 1.38D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 4.20D-05 8.17D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 7.15D-08 3.23D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 8.65D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.95D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.425 0.036 64.175 0.009 0.030 61.781 59.972 -0.614 59.793 0.005 0.028 58.175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1500S Fri Sep 30 02:39:39 2022 -19.12321 -19.12319 -19.12286 -19.12284 -19.12266 -19.12263 -1.02384 -1.01661 -1.01631 -1.00350 -1.00279 -0.99571 -0.53404 -0.53365 -0.53160 -0.52921 -0.52802 -0.52701 -0.43111 -0.41892 -0.41701 -0.38902 -0.38536 -0.37678 -0.32600 -0.32584 -0.32367 -0.32320 -0.32065 -0.31848 0.00406 0.04560 0.05522 0.05631 0.08129 0.10970 0.11239 0.11800 0.12051 0.14404 0.15173 0.15287 0.15358 0.16757 0.16952 0.18160 0.18327 0.19406 0.22326 0.22422 0.22594 0.22976 0.23928 0.25369 0.25789 0.26061 0.26203 0.27990 0.28944 0.29927 0.32784 0.34271 0.35549 0.35655 0.41705 0.48756 0.49344 0.51014 0.52357 0.53135 0.53670 0.55057 0.57576 0.59364 0.61054 0.62468 0.64253 0.65100 0.92767 0.93556 0.95731 0.96786 0.96974 0.97746 0.98674 1.00346 1.02100 1.03171 1.04446 1.06363 1.06447 1.07646 1.09293 1.10411 1.11223 1.11354 1.20271 1.21938 1.24729 1.27261 1.28951 1.29115 1.30052 1.31072 1.32572 1.36211 1.36764 1.37267 1.37783 1.40581 1.41902 1.42481 1.44845 1.50506 1.56551 1.58642 1.62783 1.63092 1.63914 1.66813 1.69453 1.72905 1.75294 1.77887 1.80060 1.80630 2.01322 2.01686 2.02736 2.03134 2.04602 2.06815 2.27129 2.29381 2.29623 2.35181 2.36268 2.40546 2.55934 2.57450 2.58019 2.59540 2.60433 2.65783 2.72123 2.73015 2.73305 2.76034 2.77921 2.79213 3.06992 3.07074 3.08475 3.08924 3.09668 3.11582 3.12002 3.12533 3.14124 3.15287 3.16833 3.17991 3.28774 3.29567 3.31083 3.31676 3.33308 3.35112 3.66446 3.67987 3.70946 3.71009 3.73476 3.73987 3.88315 3.89018 3.89882 3.91623 3.91899 3.92597 4.97480 4.98593 4.99739 5.00217 5.01785 5.03132 5.36582 5.38740 5.39931 5.40352 5.40665 5.42755 5.65098 5.65301 5.65708 5.66037 5.67314 5.69052 49.87092 49.87330 49.88522 49.91023 49.93359 49.93391 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 -0.743186 0.430446 0.312047 0.311903 0.323984 0.302315 -0.758974 0.323981 -0.713629 0.420553 0.427380 0.302151 -0.758844 0.426663 -0.742973 0.430138 -0.713913 0.419958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.000693 -0.007613 0.009075 -0.008198 -0.000932 0.008361 0.00000 1.38258718e-02 1.41195144e-02 1.29280286e-01 6.54252300e+01 3.57500106e-02 6.41751334e+01 9.20089859e-03 3.00535037e-02 6.17811255e+01 -0.0007 0.0004 0.0007 13.3503 17.9058 18.9452 37.4313 43.5063 45.7004 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 36.6032 41.4437 43.6171 64.3609 66.7849 118.5686 188.6389 202.0712 215.0764 223.9904 247.4642 250.5390 252.7804 259.1479 268.0372 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0.441542e+08 7.644972 17.603198 0.675295e+06 5.829493 13.422905 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0351 0.0359 0.3286 0.3324 -40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850 0.6063 -5.2975 4.6912 -9.5901 -0.0082 0.1850 0.2169 -0.4878 9.1048 0.0714 0.2115 -14.0129 0.2086 0.5571 -20.8397 -20.2277 -851.4963 -650.2140 -167.0567 -141.6405 -0.5748 -58.1360 0.2293 0.0150 1.2792 -168.7530 -150.5915 -157.0748 -0.1402 0.0998 28.0139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8756467 6.762E-10 9.583E-6 0.1458013 0.1612414 -458.7144053 -458.7134611 -458.7720905 1.4581488,1.6390591,-3.0972079,-2.7228258,-3.779194,-5.9914006 C01 [X(H12O6)] 0.1109529 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3895,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.3140927327 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) -0.0128829008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986020 0.000000 0.965192 1.550158 0.000000 5.567350 5.002592 5.683354 0.000000 3.237082 2.298731 3.743730 5.064814 0.000000 3.146852 3.314880 3.778039 4.751676 4.679905 0.000000 4.334438 4.365427 4.295031 3.163847 5.767126 3.175117 0.000000 5.120529 5.239384 5.082654 3.745102 6.683343 3.587270 0.964988 0.000000 4.212074 3.560508 4.843926 3.191040 3.175906 3.129103 4.173051 4.862119 0.000000 4.474183 3.874322 4.959385 2.268721 3.766821 3.222549 3.487933 4.148696 0.986019 0.000000 3.634243 3.771390 3.731616 3.652657 5.341538 2.255667 0.986105 1.551801 3.829875 3.341939 0.000000 3.996596 3.533702 4.720773 3.772924 3.581892 2.359408 4.052905 4.651324 0.965472 1.547111 3.528091 0.000000 2.739274 1.756166 3.165007 4.278018 0.964993 4.081963 4.837124 5.766999 2.744556 3.145111 4.461555 3.163585 0.000000 3.101319 2.214775 3.652626 3.718143 1.551824 3.558802 4.459532 5.339003 1.759986 2.240976 4.077918 2.246868 0.986133 0.000000 5.350795 4.872842 5.575582 0.965195 5.112557 4.032450 2.738869 3.237281 2.751255 1.765459 3.104907 3.145162 4.327110 3.628485 0.000000 4.875112 4.550956 5.013745 1.550056 5.234366 3.563359 1.755712 2.298842 3.114596 2.202006 2.217779 3.300798 4.360710 3.766947 0.986043 0.000000 2.750751 3.118966 3.191244 4.849206 4.873698 0.965404 2.744070 3.174697 3.727993 3.689625 1.759418 3.107952 4.182914 3.839409 4.224343 3.569334 0.000000 1.764982 2.205431 2.269262 4.958616 4.156336 1.547582 3.148586 3.770325 3.683256 3.771864 2.244245 3.191997 3.494640 3.346568 4.480838 3.880030 0.985989 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:2.4351,1.1054,-.3645;2.27,.1479,-.5324;2.4001,1.5244,-1.2333;-2.3889,-1.536,-1.2294;2.5774,-2.1279,-.4304;.1078,1.195,1.7517;-1.8633,1.5409,-.7134;-2.5838,2.1182,-.4327;-.2042,-1.8443,1.076;-1.0127,-1.5873,.5736;-1.1388,1.6913,-.0615;-.0978,-1.1554,1.744;1.8577,-1.5498,-.7114;1.1356,-1.6935,-.0554;-2.4333,-1.1148,-.3621;-2.2708,-.1571,-.5313;.2064,1.861,1.0598;1.0147,1.5933,.5626; 1.5755694 1.2339091 0.8496272 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= 3.50D-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 -458.875646724342 -458.875646724 1 4.572822330992e+02 -1.649662002479e+03 4.511948406142e+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. PT68.900S Fri Sep 30 02:39:50 2022 -19.12321 -19.12319 -19.12286 -19.12284 -19.12266 -19.12263 -1.02384 -1.01661 -1.01631 -1.00350 -1.00279 -0.99571 -0.53404 -0.53365 -0.53160 -0.52921 -0.52802 -0.52701 -0.43111 -0.41892 -0.41701 -0.38902 -0.38536 -0.37678 -0.32600 -0.32584 -0.32367 -0.32320 -0.32065 -0.31848 0.00406 0.04560 0.05522 0.05631 0.08129 0.10970 0.11239 0.11800 0.12051 0.14404 0.15173 0.15287 0.15358 0.16757 0.16952 0.18160 0.18327 0.19406 0.22326 0.22422 0.22594 0.22976 0.23928 0.25369 0.25789 0.26061 0.26203 0.27990 0.28944 0.29927 0.32784 0.34271 0.35549 0.35655 0.41705 0.48756 0.49344 0.51014 0.52357 0.53135 0.53670 0.55057 0.57576 0.59364 0.61054 0.62468 0.64253 0.65100 0.92767 0.93556 0.95731 0.96786 0.96974 0.97746 0.98674 1.00346 1.02100 1.03171 1.04446 1.06363 1.06447 1.07646 1.09293 1.10411 1.11223 1.11354 1.20271 1.21938 1.24729 1.27261 1.28951 1.29115 1.30052 1.31072 1.32572 1.36211 1.36764 1.37267 1.37783 1.40581 1.41902 1.42481 1.44845 1.50506 1.56551 1.58642 1.62783 1.63092 1.63914 1.66813 1.69453 1.72905 1.75294 1.77887 1.80060 1.80630 2.01322 2.01686 2.02736 2.03134 2.04602 2.06815 2.27129 2.29381 2.29623 2.35181 2.36268 2.40546 2.55934 2.57450 2.58019 2.59540 2.60433 2.65783 2.72123 2.73015 2.73305 2.76034 2.77921 2.79213 3.06992 3.07074 3.08475 3.08924 3.09668 3.11582 3.12002 3.12533 3.14124 3.15287 3.16833 3.17991 3.28774 3.29567 3.31083 3.31676 3.33308 3.35112 3.66446 3.67987 3.70946 3.71009 3.73476 3.73987 3.88315 3.89018 3.89882 3.91623 3.91899 3.92597 4.97480 4.98593 4.99739 5.00217 5.01785 5.03132 5.36582 5.38740 5.39931 5.40352 5.40665 5.42755 5.65098 5.65301 5.65708 5.66037 5.67314 5.69052 49.87092 49.87330 49.88522 49.91023 49.93359 49.93391 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 -0.743186 0.430446 0.312047 0.311903 0.323984 0.302315 -0.758974 0.323981 -0.713629 0.420553 0.427380 0.302151 -0.758844 0.426663 -0.742973 0.430138 -0.713913 0.419958 -0.00000 0.0351 0.0359 0.3286 0.3324 -40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850 0.6063 -5.2975 4.6912 -9.5901 -0.0082 0.1850 0.2169 -0.4878 9.1048 0.0714 0.2115 -14.0129 0.2086 0.5571 -20.8397 -20.2277 -851.4963 -650.2140 -167.0567 -141.6405 -0.5747 -58.1360 0.2293 0.0150 1.2792 -168.7530 -150.5915 -157.0748 -0.1402 0.0998 28.0139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8756467 RMSD=4.966e-10 Dipole=0.1109529,-0.0312076,-0.0618017 Quadrupole=1.4581485,1.6390592,-3.0972077,-2.7228261,-3.7791941,-5.9914004 PG=C01 [X(H12O6)] 0 -1.1386761245 -2.2626210774 -0.9559800412 0 -0.9148150719 -2.1544235049 -0.0018231643 0 -2.0819143303 -2.0676689444 -1.0183582779 0 -0.1672182604 2.4013437438 1.9248338564 0 -0.0394371735 -2.6599804103 2.0627084466 0 1.151294157 -0.2672876079 -1.7789958209 0 -0.9072584119 2.0620347152 -1.1324753205 0 -0.7423118671 2.7793918952 -1.7564884753 0 1.6960282847 -0.1123513406 1.2984291928 0 1.2754727827 0.7789087875 1.2664718647 0 -0.4849713496 1.2656037511 -1.5321927525 0 2.0382222118 -0.2572655398 0.4073400992 0 -0.3894497762 -1.8619322955 1.6481953037 0 0.3832886628 -1.2568760116 1.5520632843 0 0.4803878134 2.3542103778 1.2107010495 0 -0.0518374472 2.297397296 0.3825767564 0 0.2576158186 -0.2092751208 -2.1395216032 0 -0.2333430885 -0.9562749289 -1.7234397231 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3895,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.3140927327 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) -0.0128829008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986020 0.000000 0.965192 1.550158 0.000000 5.567350 5.002592 5.683354 0.000000 3.237082 2.298731 3.743730 5.064814 0.000000 3.146852 3.314880 3.778039 4.751676 4.679905 0.000000 4.334438 4.365427 4.295031 3.163847 5.767126 3.175117 0.000000 5.120529 5.239384 5.082654 3.745102 6.683343 3.587270 0.964988 0.000000 4.212074 3.560508 4.843926 3.191040 3.175906 3.129103 4.173051 4.862119 0.000000 4.474183 3.874322 4.959385 2.268721 3.766821 3.222549 3.487933 4.148696 0.986019 0.000000 3.634243 3.771390 3.731616 3.652657 5.341538 2.255667 0.986105 1.551801 3.829875 3.341939 0.000000 3.996596 3.533702 4.720773 3.772924 3.581892 2.359408 4.052905 4.651324 0.965472 1.547111 3.528091 0.000000 2.739274 1.756166 3.165007 4.278018 0.964993 4.081963 4.837124 5.766999 2.744556 3.145111 4.461555 3.163585 0.000000 3.101319 2.214775 3.652626 3.718143 1.551824 3.558802 4.459532 5.339003 1.759986 2.240976 4.077918 2.246868 0.986133 0.000000 5.350795 4.872842 5.575582 0.965195 5.112557 4.032450 2.738869 3.237281 2.751255 1.765459 3.104907 3.145162 4.327110 3.628485 0.000000 4.875112 4.550956 5.013745 1.550056 5.234366 3.563359 1.755712 2.298842 3.114596 2.202006 2.217779 3.300798 4.360710 3.766947 0.986043 0.000000 2.750751 3.118966 3.191244 4.849206 4.873698 0.965404 2.744070 3.174697 3.727993 3.689625 1.759418 3.107952 4.182914 3.839409 4.224343 3.569334 0.000000 1.764982 2.205431 2.269262 4.958616 4.156336 1.547582 3.148586 3.770325 3.683256 3.771864 2.244245 3.191997 3.494640 3.346568 4.480838 3.880030 0.985989 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:2.4351,1.1054,-.3645;2.27,.1479,-.5324;2.4001,1.5244,-1.2333;-2.3889,-1.536,-1.2294;2.5774,-2.1279,-.4304;.1078,1.195,1.7517;-1.8633,1.5409,-.7134;-2.5838,2.1182,-.4327;-.2042,-1.8443,1.076;-1.0127,-1.5873,.5736;-1.1388,1.6913,-.0615;-.0978,-1.1554,1.744;1.8577,-1.5498,-.7114;1.1356,-1.6935,-.0554;-2.4333,-1.1148,-.3621;-2.2708,-.1571,-.5313;.2064,1.861,1.0598;1.0147,1.5933,.5626; 1.5755694 1.2339091 0.8496272 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= 3.50D-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 -458.875646724342 -458.875646724 1 4.572822330992e+02 -1.649662002479e+03 4.511948406142e+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 7.7792 159.38 0.0196 0.000 25 31 -0.15947 30 31 0.66934 -458.589765508 2 Singlet-A 7.8614 157.71 0.0655 0.000 26 31 0.25433 29 31 0.63501 3 Singlet-A 7.9668 155.63 0.0043 0.000 26 31 -0.44616 27 31 0.45822 28 32 -0.11650 29 31 0.21742 4 Singlet-A 7.9775 155.42 0.1127 0.000 28 31 0.67480 29 32 -0.11750 5 Singlet-A 8.0203 154.59 0.0170 0.000 26 31 0.43726 27 31 0.50186 29 31 -0.13800 30 32 0.10061 6 Singlet-A 8.0399 154.21 0.2238 0.000 25 31 0.65006 26 31 0.12583 27 32 0.11360 30 31 0.15382 7 Singlet-A 9.0031 137.71 0.0023 0.000 25 32 0.19889 27 31 -0.10043 27 34 0.13918 28 32 0.13569 28 33 0.14589 29 34 -0.20547 29 35 -0.12548 30 32 0.52048 8 Singlet-A 9.0152 137.53 0.0314 0.000 25 31 0.11550 25 34 -0.11422 26 32 -0.15604 27 32 -0.15584 28 31 0.10308 28 34 -0.16435 29 32 0.48462 29 33 0.18426 30 34 -0.24451 9 Singlet-A 9.0377 137.19 0.0244 0.000 24 31 0.11431 25 32 -0.10220 25 33 0.13210 27 31 0.12369 27 34 -0.16525 27 35 0.16101 28 32 0.50037 29 34 -0.21061 30 32 -0.16565 30 33 0.18264 10 Singlet-A 9.0506 136.99 0.0538 0.000 27 32 0.50952 27 33 -0.20642 28 31 0.12856 28 34 -0.17791 28 35 0.12787 29 32 0.22819 30 34 0.16081 11 Singlet-A 9.2303 134.32 0.0118 0.000 23 31 0.10625 25 32 -0.17943 25 34 -0.26620 27 32 -0.18418 29 32 0.18711 30 32 0.11278 30 34 0.49197 12 Singlet-A 9.2321 134.30 0.0040 0.000 24 31 0.17824 25 32 0.43630 26 32 0.14433 27 34 0.13842 29 34 -0.16832 30 32 -0.34275 30 33 0.10665 30 34 0.15687 13 Singlet-A 9.2857 133.52 0.0158 0.000 25 32 -0.11398 25 34 0.13968 26 32 0.52723 27 32 -0.11154 28 34 0.11901 29 32 0.22856 29 33 -0.18245 30 34 -0.19554 14 Singlet-A 9.3049 133.25 0.0009 0.000 24 31 -0.25702 25 32 0.19630 25 34 -0.10057 26 34 0.40902 28 32 0.17995 28 33 0.20296 29 34 0.29485 30 32 -0.11592 15 Singlet-A 9.3259 132.95 0.0142 0.000 24 31 -0.21105 28 32 -0.16686 30 33 0.61867 30 34 -0.11345 16 Singlet-A 9.3995 131.91 0.0127 0.000 24 31 0.15289 26 32 0.23289 27 32 0.10144 28 33 -0.19635 29 33 0.54866 17 Singlet-A 9.4036 131.85 0.0041 0.000 24 31 -0.27832 25 32 -0.16850 26 34 -0.12395 28 33 0.37732 29 33 0.23601 29 34 -0.32576 30 32 -0.10426 18 Singlet-A 9.4413 131.32 0.0106 0.000 23 31 -0.15403 25 34 0.11072 25 35 0.10564 26 33 0.15175 27 32 0.17026 27 33 0.55241 29 32 0.21342 30 35 0.11125 19 Singlet-A 9.4912 130.63 0.0075 0.000 24 31 0.29130 25 32 -0.18791 25 33 0.33518 26 33 0.17858 26 34 0.18597 28 32 -0.28072 28 33 0.25776 29 35 -0.10253 20 Singlet-A 9.5021 130.48 0.0204 0.000 25 33 -0.13686 25 34 0.13732 26 32 -0.16721 26 33 0.37118 27 33 -0.18962 28 34 0.41316 29 32 0.18008 30 34 0.11858 PT1282.400S Fri Sep 30 02:42:40 2022 -19.12321 -19.12319 -19.12286 -19.12284 -19.12266 -19.12263 -1.02384 -1.01661 -1.01631 -1.00350 -1.00279 -0.99571 -0.53404 -0.53365 -0.53160 -0.52921 -0.52802 -0.52701 -0.43111 -0.41892 -0.41701 -0.38902 -0.38536 -0.37678 -0.32600 -0.32584 -0.32367 -0.32320 -0.32065 -0.31848 0.00406 0.04560 0.05522 0.05631 0.08129 0.10970 0.11239 0.11800 0.12051 0.14404 0.15173 0.15287 0.15358 0.16757 0.16952 0.18160 0.18327 0.19406 0.22326 0.22422 0.22594 0.22976 0.23928 0.25369 0.25789 0.26061 0.26203 0.27990 0.28944 0.29927 0.32784 0.34271 0.35549 0.35655 0.41705 0.48756 0.49344 0.51014 0.52357 0.53135 0.53670 0.55057 0.57576 0.59364 0.61054 0.62468 0.64253 0.65100 0.92767 0.93556 0.95731 0.96786 0.96974 0.97746 0.98674 1.00346 1.02100 1.03171 1.04446 1.06363 1.06447 1.07646 1.09293 1.10411 1.11223 1.11354 1.20271 1.21938 1.24729 1.27261 1.28951 1.29115 1.30052 1.31072 1.32572 1.36211 1.36764 1.37267 1.37783 1.40581 1.41902 1.42481 1.44845 1.50506 1.56551 1.58642 1.62783 1.63092 1.63914 1.66813 1.69453 1.72905 1.75294 1.77887 1.80060 1.80630 2.01322 2.01686 2.02736 2.03134 2.04602 2.06815 2.27129 2.29381 2.29623 2.35181 2.36268 2.40546 2.55934 2.57450 2.58019 2.59540 2.60433 2.65783 2.72123 2.73015 2.73305 2.76034 2.77921 2.79213 3.06992 3.07074 3.08475 3.08924 3.09668 3.11582 3.12002 3.12533 3.14124 3.15287 3.16833 3.17991 3.28774 3.29567 3.31083 3.31676 3.33308 3.35112 3.66446 3.67987 3.70946 3.71009 3.73476 3.73987 3.88315 3.89018 3.89882 3.91623 3.91899 3.92597 4.97480 4.98593 4.99739 5.00217 5.01785 5.03132 5.36582 5.38740 5.39931 5.40352 5.40665 5.42755 5.65098 5.65301 5.65708 5.66037 5.67314 5.69052 49.87092 49.87330 49.88522 49.91023 49.93359 49.93391 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 -0.743186 0.430446 0.312047 0.311903 0.323984 0.302315 -0.758974 0.323981 -0.713629 0.420553 0.427380 0.302151 -0.758844 0.426663 -0.742973 0.430138 -0.713913 0.419958 -0.00000 0.0351 0.0359 0.3286 0.3324 -40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850 0.6063 -5.2975 4.6912 -9.5901 -0.0082 0.1850 0.2169 -0.4878 9.1048 0.0714 0.2115 -14.0129 0.2086 0.5571 -20.8397 -20.2277 -851.4963 -650.2140 -167.0567 -141.6405 -0.5747 -58.1360 0.2293 0.0150 1.2792 -168.7530 -150.5915 -157.0748 -0.1402 0.0998 28.0139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8756467 RMSD=4.966e-10 PG=C01 [X(H12O6)] 0 -1.1386761245 -2.2626210774 -0.9559800412 0 -0.9148150719 -2.1544235049 -0.0018231643 0 -2.0819143303 -2.0676689444 -1.0183582779 0 -0.1672182604 2.4013437438 1.9248338564 0 -0.0394371735 -2.6599804103 2.0627084466 0 1.151294157 -0.2672876079 -1.7789958209 0 -0.9072584119 2.0620347152 -1.1324753205 0 -0.7423118671 2.7793918952 -1.7564884753 0 1.6960282847 -0.1123513406 1.2984291928 0 1.2754727827 0.7789087875 1.2664718647 0 -0.4849713496 1.2656037511 -1.5321927525 0 2.0382222118 -0.2572655398 0.4073400992 0 -0.3894497762 -1.8619322955 1.6481953037 0 0.3832886628 -1.2568760116 1.5520632843 0 0.4803878134 2.3542103778 1.2107010495 0 -0.0518374472 2.297397296 0.3825767564 0 0.2576158186 -0.2092751208 -2.1395216032 0 -0.2333430885 -0.9562749289 -1.7234397231 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1387,-2.2626,-.956;-.9148,-2.1544,-.0018;-2.0819,-2.0677,-1.0184;-.1672,2.4013,1.9248;-.0394,-2.66,2.0627;1.1513,-.2673,-1.779;-.9073,2.062,-1.1325;-.7423,2.7794,-1.7565;1.696,-.1124,1.2984;1.2755,.7789,1.2665;-.485,1.2656,-1.5322;2.0382,-.2573,.4073;-.3895,-1.8619,1.6482;.3833,-1.2569,1.5521;.4804,2.3542,1.2107;-.0518,2.2974,.3826;.2576,-.2093,-2.1395;-.2333,-.9563,-1.7234; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 282.3140927327 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) -0.0128829008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986020 0.000000 0.965192 1.550158 0.000000 5.567350 5.002592 5.683354 0.000000 3.237082 2.298731 3.743730 5.064814 0.000000 3.146852 3.314880 3.778039 4.751676 4.679905 0.000000 4.334438 4.365427 4.295031 3.163847 5.767126 3.175117 0.000000 5.120529 5.239384 5.082654 3.745102 6.683343 3.587270 0.964988 0.000000 4.212074 3.560508 4.843926 3.191040 3.175906 3.129103 4.173051 4.862119 0.000000 4.474183 3.874322 4.959385 2.268721 3.766821 3.222549 3.487933 4.148696 0.986019 0.000000 3.634243 3.771390 3.731616 3.652657 5.341538 2.255667 0.986105 1.551801 3.829875 3.341939 0.000000 3.996596 3.533702 4.720773 3.772924 3.581892 2.359408 4.052905 4.651324 0.965472 1.547111 3.528091 0.000000 2.739274 1.756166 3.165007 4.278018 0.964993 4.081963 4.837124 5.766999 2.744556 3.145111 4.461555 3.163585 0.000000 3.101319 2.214775 3.652626 3.718143 1.551824 3.558802 4.459532 5.339003 1.759986 2.240976 4.077918 2.246868 0.986133 0.000000 5.350795 4.872842 5.575582 0.965195 5.112557 4.032450 2.738869 3.237281 2.751255 1.765459 3.104907 3.145162 4.327110 3.628485 0.000000 4.875112 4.550956 5.013745 1.550056 5.234366 3.563359 1.755712 2.298842 3.114596 2.202006 2.217779 3.300798 4.360710 3.766947 0.986043 0.000000 2.750751 3.118966 3.191244 4.849206 4.873698 0.965404 2.744070 3.174697 3.727993 3.689625 1.759418 3.107952 4.182914 3.839409 4.224343 3.569334 0.000000 1.764982 2.205431 2.269262 4.958616 4.156336 1.547582 3.148586 3.770325 3.683256 3.771864 2.244245 3.191997 3.494640 3.346568 4.480838 3.880030 0.985989 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:2.4351,1.1054,-.3645;2.27,.1479,-.5324;2.4001,1.5244,-1.2333;-2.3889,-1.536,-1.2294;2.5774,-2.1279,-.4304;.1078,1.195,1.7517;-1.8633,1.5409,-.7134;-2.5838,2.1182,-.4327;-.2042,-1.8443,1.076;-1.0127,-1.5873,.5736;-1.1388,1.6913,-.0615;-.0978,-1.1554,1.744;1.8577,-1.5498,-.7114;1.1356,-1.6935,-.0554;-2.4333,-1.1148,-.3621;-2.2708,-.1571,-.5313;.2064,1.861,1.0598;1.0147,1.5933,.5626; 1.5755694 1.2339091 0.8496272 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= 2.33D-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 -458.880383297805 -458.892109320157 -0.011726022353 -458.892164292196 -0.000054972039 -458.892175157968 -0.000010865772 -458.892181349288 -0.000006191320 -458.892181393423 -0.000000044135 -458.892181393427 -0.000000000005 -458.892181393631 -0.000000000204 -458.892181394 8 4.572432647875e+02 -1.649777391686e+03 4.513326634643e+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. PT483.200S Fri Sep 30 02:43:48 2022 -19.12294 -19.12292 -19.12263 -19.12261 -19.12242 -19.12239 -1.02280 -1.01557 -1.01524 -1.00239 -1.00169 -0.99457 -0.53284 -0.53249 -0.53047 -0.52802 -0.52686 -0.52590 -0.43117 -0.41902 -0.41716 -0.38927 -0.38559 -0.37718 -0.32621 -0.32601 -0.32393 -0.32341 -0.32094 -0.31875 0.00339 0.04425 0.05384 0.05490 0.07933 0.10788 0.11114 0.11721 0.11964 0.14244 0.15043 0.15185 0.15211 0.16563 0.16785 0.18026 0.18197 0.19278 0.21867 0.22022 0.22215 0.22786 0.23430 0.25023 0.25516 0.25649 0.25917 0.27754 0.28638 0.29636 0.31231 0.33072 0.34672 0.34812 0.40480 0.47199 0.47432 0.47829 0.50301 0.50382 0.51217 0.51697 0.51961 0.53272 0.55968 0.57344 0.57895 0.59005 0.60751 0.62673 0.62926 0.63863 0.65659 0.67609 0.69397 0.69699 0.72858 0.73901 0.76213 0.78631 0.78829 0.80178 0.82252 0.83133 0.83768 0.84648 0.85010 0.86668 0.87909 0.88987 0.90736 0.91668 0.91732 0.94346 0.95353 0.95647 0.96417 0.97437 1.00382 1.00844 1.00971 1.03474 1.04019 1.04797 1.05825 1.06793 1.07686 1.09260 1.10410 1.11266 1.11975 1.12437 1.14466 1.14914 1.15633 1.16447 1.18855 1.20312 1.23103 1.24016 1.24958 1.28170 1.29363 1.30397 1.32868 1.33938 1.37085 1.38223 1.39093 1.46596 1.47476 1.48451 1.50515 1.51465 1.54057 1.54500 1.55376 1.57909 1.60664 1.60774 1.61464 1.66295 1.68052 1.68420 1.69342 1.72736 1.81391 1.81632 1.85444 1.89332 1.92134 2.00516 2.20994 2.22009 2.22357 2.23004 2.27058 2.27436 2.63366 2.67127 2.70454 2.72902 2.73237 2.76552 2.78527 2.79752 2.79875 2.85722 2.86347 2.86913 3.06027 3.07808 3.11760 3.13038 3.14613 3.15698 3.17133 3.17368 3.20637 3.23504 3.27094 3.28020 3.29448 3.29966 3.35741 3.36079 3.38118 3.38725 3.42287 3.43492 3.44448 3.44975 3.47707 3.48153 3.49043 3.51809 3.52162 3.57717 3.58097 3.61752 3.76331 3.77146 3.79796 3.80210 3.84533 3.88063 4.00047 4.01569 4.01623 4.04479 4.04698 4.10420 4.11646 4.17362 4.18511 4.21069 4.22863 4.23869 4.29298 4.29393 4.30625 4.32600 4.34165 4.35241 4.62439 4.62783 4.63306 4.64364 4.64381 4.69861 4.83202 4.84121 4.84846 4.85037 4.85491 4.86498 5.02864 5.03849 5.05430 5.06174 5.07651 5.07931 5.13890 5.14215 5.14740 5.15148 5.17099 5.17317 5.27325 5.27573 5.28793 5.28898 5.29570 5.29666 5.34392 5.35673 5.35837 5.38421 5.39459 5.41432 5.42764 5.43696 5.44775 5.45617 5.45898 5.46237 5.57696 5.57826 5.58201 5.58526 5.58898 5.59006 5.65418 5.65942 5.67142 5.69371 5.69927 5.71248 5.78161 5.78966 5.79356 5.87076 5.87248 5.95451 6.92832 6.92834 6.93719 6.97949 6.98391 6.98444 7.00357 7.00517 7.01026 7.06495 7.07643 7.10115 14.37589 14.37874 14.38328 14.38721 14.39067 14.39259 14.39502 14.39690 14.40186 14.40222 14.40589 14.40927 14.43790 14.44361 14.44959 14.45039 14.45667 14.46354 14.66127 14.66517 14.66737 14.67133 14.67506 14.67960 15.06045 15.06192 15.06219 15.06409 15.07133 15.07175 50.00194 50.00582 50.00904 50.01380 50.01941 50.05744 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 -0.792569 0.499622 0.291962 0.291733 0.302199 0.290116 -0.820038 0.302244 -0.766711 0.486361 0.508639 0.290687 -0.819895 0.508420 -0.792682 0.499799 -0.765952 0.486063 -0.00000 0.0338 0.0340 0.3116 0.3152 -40.2761 -45.7858 -36.3532 -9.1836 -0.0085 0.1766 0.5290 -4.9808 4.4518 -9.1836 -0.0085 0.1766 0.2008 -0.4839 8.6162 0.0611 0.2009 -13.4720 0.2076 0.5339 -19.9766 -19.5139 -843.9526 -643.0866 -165.9286 -136.7613 -0.5677 -55.7526 0.1819 0.0171 1.2403 -166.9563 -150.4754 -154.8673 -0.1529 0.0772 26.8962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8921814 RMSD=9.380e-09 Dipole=0.1051861,-0.029782,-0.0585768 Quadrupole=1.3795643,1.5320054,-2.9115697,-2.6114003,-3.5853007,-5.745394 PG=C01 [X(H12O6)] 0 -1.1386761245 -2.2626210774 -0.9559800412 0 -0.9148150719 -2.1544235049 -0.0018231643 0 -2.0819143303 -2.0676689444 -1.0183582779 0 -0.1672182604 2.4013437438 1.9248338564 0 -0.0394371735 -2.6599804103 2.0627084466 0 1.151294157 -0.2672876079 -1.7789958209 0 -0.9072584119 2.0620347152 -1.1324753205 0 -0.7423118671 2.7793918952 -1.7564884753 0 1.6960282847 -0.1123513406 1.2984291928 0 1.2754727827 0.7789087875 1.2664718647 0 -0.4849713496 1.2656037511 -1.5321927525 0 2.0382222118 -0.2572655398 0.4073400992 0 -0.3894497762 -1.8619322955 1.6481953037 0 0.3832886628 -1.2568760116 1.5520632843 0 0.4803878134 2.3542103778 1.2107010495 0 -0.0518374472 2.297397296 0.3825767564 0 0.2576158186 -0.2092751208 -2.1395216032 0 -0.2333430885 -0.9562749289 -1.7234397231