Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF21 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:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3923,1.4448;-.4648,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2717,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212858/Gau-23553.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212858/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF21 #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 CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 4 5 5 6 7 7 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 10 12 15 14 16 18 0.977 0.9733 1.6113 1.8376 1.9193 0.9982 1.6147 1.8065 0.9747 0.9586 0.9642 0.9619 0.9574 0.9806 1.7407 0.9586 0.9582 1.0019 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 2 2 3 1 1 3 3 8 5 5 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 10 12 12 5 14 14 12 16 16 6 18 18 104.4934 102.7106 104.5459 161.7845 160.6831 100.5707 101.2273 103.2482 124.3078 111.977 107.3868 101.0378 105.6374 105.2023 107.2067 107.177 123.7027 117.1934 102.3137 105.6149 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 A21 A22 A23 A24 A25 A26 A27 A28 15 9 9 1 15 9 9 1 4 5 12 18 4 5 12 18 17 13 15 17 17 13 15 17 3 3 1 8 3 3 1 8 -1 -1 -1 -1 -2 -2 -2 -2 171.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1838 168.0232 172.1001 176.76 184.7325 187.2247 183.1025 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 3 18 2 18 2 2 3 3 1 1 1 1 3 10 10 12 12 5 5 10 10 12 12 16 16 1 1 1 1 1 1 1 1 2 2 3 3 7 9 9 9 9 9 9 9 9 15 15 15 15 2 2 3 3 17 17 17 17 13 13 7 7 8 13 13 13 13 15 15 15 15 17 17 17 17 13 13 7 7 4 6 4 6 5 14 8 11 11 2 14 2 14 4 16 4 16 6 18 6 18 72.5294 -36.3897 -64.1502 43.419 80.8708 -157.2717 -26.9375 94.9201 -36.5699 72.8227 -44.2096 61.7356 104.3245 179.8488 72.3565 48.3447 -59.1476 6.6745 134.3079 -137.4164 -9.7829 -165.7175 -52.1641 58.6856 172.239 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 312 210 300.4332411424 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= 4.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 27 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00111 0.00362 0.00390 0.00613 0.00767 0.00951 0.01144 0.01338 0.01544 0.01911 0.02001 0.02512 0.02932 0.03118 0.03427 0.03680 0.04436 0.05741 0.06124 0.06257 0.06873 0.08179 0.08509 0.09117 0.09472 0.09946 0.10860 0.11867 0.12647 0.14012 0.15773 0.16345 0.18326 0.24532 0.44607 0.47128 0.48844 0.50445 0.51817 0.52410 0.54704 0.55543 0.55811 0.55932 0.56079 0.56890 1.05496 -5.78755065e-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 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 1.84594 1.84505 3.13853 3.51899 3.62521 1.88133 3.15286 3.46138 1.84579 1.81597 1.83380 1.82524 1.81645 1.85387 3.39512 1.81639 1.81640 1.88705 1.81068 1.86514 1.82902 2.82250 2.74834 1.76105 1.82154 1.79809 2.17241 1.99375 1.86937 1.81116 2.09446 1.85470 1.94416 1.87328 2.20868 2.19118 1.80493 1.86301 2.92721 2.92669 2.88612 2.96546 3.05572 3.11692 3.32131 3.21172 0.86973 -1.05742 -1.11497 0.83861 1.41095 -2.55648 -0.47418 1.84157 -0.06345 2.00182 -0.76904 1.09203 1.87957 3.08434 0.88050 0.69570 -1.50814 0.20499 2.62081 -2.38561 0.03020 -3.02181 -0.92936 0.74174 2.83419 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00009 0.00009 -0.00034 0.00002 -0.00018 -0.00020 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00034 0.00000 -0.00000 0.00003 0.00005 0.00026 -0.00023 -0.00057 0.00025 0.00004 -0.00006 0.00002 0.00005 0.00017 0.00001 0.00004 0.00033 -0.00003 0.00015 0.00008 -0.00022 0.00005 0.00014 -0.00008 -0.00013 0.00035 -0.00009 -0.00008 -0.00005 -0.00011 -0.00012 -0.00028 -0.00031 -0.00017 -0.00022 0.00000 0.00011 0.00015 0.00004 0.00008 0.00046 0.00064 0.00001 0.00004 -0.00004 -0.00015 -0.00066 -0.00046 -0.00097 0.00038 0.00042 0.00016 0.00020 0.00017 0.00019 0.00024 0.00026 0.00000 0.00000 -0.00032 0.00006 -0.00008 0.00002 -0.00008 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00024 -0.00000 0.00000 0.00006 0.00002 -0.00014 -0.00000 -0.00004 0.00006 0.00002 -0.00004 -0.00002 -0.00003 0.00012 0.00001 0.00013 0.00015 -0.00000 0.00006 -0.00007 0.00005 0.00002 -0.00023 -0.00008 0.00014 -0.00013 -0.00034 0.00024 -0.00005 0.00009 0.00000 -0.00000 -0.00028 -0.00023 -0.00014 -0.00029 0.00019 0.00008 0.00018 0.00007 0.00013 0.00031 0.00023 0.00021 -0.00004 0.00034 0.00013 0.00019 -0.00002 -0.00014 -0.00007 -0.00030 -0.00023 0.00010 -0.00020 0.00006 -0.00023 -0.00000 0.00002 -0.00041 0.00015 -0.00042 0.00004 -0.00026 -0.00023 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00000 0.00009 0.00007 0.00012 -0.00023 -0.00061 0.00031 0.00007 -0.00010 0.00001 0.00002 0.00029 0.00002 0.00017 0.00048 -0.00004 0.00021 0.00002 -0.00017 0.00007 -0.00009 -0.00016 0.00001 0.00022 -0.00043 0.00017 -0.00010 -0.00001 -0.00012 -0.00028 -0.00058 -0.00040 -0.00036 -0.00029 0.00030 0.00023 0.00023 0.00015 0.00059 0.00095 0.00025 0.00025 -0.00009 0.00018 -0.00053 -0.00028 -0.00099 0.00025 0.00035 -0.00013 -0.00003 0.00027 -0.00001 0.00030 0.00002 1.84594 1.84507 3.13812 3.51914 3.62479 1.88137 3.15260 3.46115 1.84580 1.81599 1.83380 1.82524 1.81645 1.85388 3.39501 1.81639 1.81639 1.88714 1.81076 1.86526 1.82879 2.82190 2.74865 1.76111 1.82144 1.79809 2.17243 1.99404 1.86939 1.81133 2.09494 1.85467 1.94437 1.87330 2.20850 2.19124 1.80484 1.86285 2.92722 2.92691 2.88569 2.96563 3.05563 3.11691 3.32119 3.21144 0.86915 -1.05782 -1.11533 0.83833 1.41125 -2.55626 -0.47395 1.84172 -0.06286 2.00277 -0.76879 1.09227 1.87949 3.08452 0.87997 0.69542 -1.50913 0.20524 2.62116 -2.38575 0.03017 -3.02154 -0.92937 0.74205 2.83422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001223 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.893945e-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 3 4 4 5 5 6 7 7 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 10 12 15 14 16 18 0.9768 0.9764 1.6608 1.8622 1.9184 0.9956 1.6684 1.8317 0.9768 0.961 0.9704 0.9659 0.9612 0.981 1.7966 0.9612 0.9612 0.9986 -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 2 2 3 1 1 3 3 8 5 5 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 10 12 12 5 14 14 12 16 16 6 18 18 103.7446 106.8646 104.7952 161.7175 157.4684 100.9007 104.3664 103.0227 124.4699 114.2334 107.1072 103.7721 120.0039 106.2667 111.3919 107.3311 126.5478 125.5452 103.4151 106.7427 -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 A21 A22 A23 A24 A25 A26 A27 15 9 9 1 15 9 9 4 5 12 18 4 5 12 17 13 15 17 17 13 15 3 3 1 8 3 3 1 -1 -1 -1 -1 -2 -2 -2 167.7166 -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 = 0.0 167.6869 165.3625 169.9085 175.0801 178.5866 190.2969 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 18 2 18 2 2 3 3 1 1 1 1 3 10 10 12 12 5 5 10 10 12 12 16 1 1 1 1 1 1 1 1 2 2 3 3 7 9 9 9 9 9 9 9 9 15 15 15 2 2 3 3 17 17 17 17 13 13 7 7 8 13 13 13 13 15 15 15 15 17 17 17 13 13 7 7 4 6 4 6 5 14 8 11 11 2 14 2 14 4 16 4 16 6 18 6 49.8318 -60.5856 -63.8832 48.049 80.8416 -146.4757 -27.1684 105.5142 -3.6354 114.6956 -44.0628 62.5685 107.6915 176.7198 50.449 39.8607 -86.41 11.7453 150.1613 -136.6855 1.7305 -173.1369 -53.2485 42.4988 -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) -0.0149911148 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:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3924,1.4448;-.4649,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2718,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; 0.000000 0.977029 0.000000 0.973334 1.542064 0.000000 3.231287 3.472495 3.126608 0.000000 3.042208 2.238878 3.114877 3.604525 0.000000 3.050537 3.612915 3.399041 2.222818 4.752720 0.000000 2.856019 3.154280 1.919274 3.239357 3.624131 4.389054 0.000000 3.106900 3.459086 2.300466 2.505780 3.770743 3.895961 0.964157 0.000000 3.896697 3.438460 3.581566 3.119459 1.806489 4.974988 3.138802 3.009139 0.000000 4.848197 4.350948 4.532369 3.784227 2.475807 5.758248 3.926177 3.750775 0.957385 0.000000 3.139626 3.138530 2.308175 3.457145 3.043211 4.878851 0.961867 1.509916 2.432359 3.161933 0.000000 3.766906 3.513829 3.443592 2.248245 2.356056 4.279379 2.956065 2.539250 0.980645 1.561841 2.503510 0.000000 2.782463 1.837583 3.113012 4.042885 0.974696 4.741298 4.080977 4.317105 2.769763 3.441926 3.628787 3.220376 0.000000 3.150189 2.290245 3.652915 4.012011 1.535887 4.542560 4.731699 4.815230 3.158042 3.744115 4.349478 3.456454 0.958591 0.000000 3.800127 3.959906 3.477838 0.998233 3.682603 3.185305 3.023869 2.185715 2.702773 3.232883 3.114945 1.740713 4.321198 4.408563 0.000000 4.687830 4.868219 4.398560 1.574670 4.491033 3.547896 3.864862 2.961307 3.383984 3.716812 3.971394 2.408170 5.149404 5.138113 0.958204 0.000000 2.606415 2.968920 2.961700 1.614707 3.837130 0.958600 3.934863 3.465180 4.088581 4.867746 4.266136 3.440687 3.880141 3.674874 2.604901 3.105631 0.000000 1.611275 2.059989 2.081194 2.073890 3.369267 1.561943 3.401227 3.164726 3.889601 4.770266 3.738737 3.421186 3.288634 3.256651 2.931328 3.646756 1.001867 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:-.4387,-1.7212,.9249;-1.2464,-1.3879,.4877;-.1591,-.9933,1.5075;1.6419,.0044,-.8455;-1.9301,.4328,-.6215;2.0339,-2.1831,-.8009;.4634,.7283,2.0837;1.1835,.8742,1.4593;-.8389,1.8698,-.5341;-1.0078,2.7031,-.9741;-.235,1.3006,1.7523;.0965,1.6314,-.707;-2.37,-.4369,-.6122;-2.2362,-.7958,-1.4909;1.7111,.9826,-.659;2.4359,1.3208,-1.1867;1.3211,-1.5713,-.9918;.6395,-1.7183,-.2724; 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0.000000 0.976829 0.000000 0.976360 1.536450 0.000000 3.290342 3.577765 3.171060 0.000000 3.089892 2.299506 3.122156 3.776983 0.000000 3.136031 3.713355 3.522177 2.360348 4.953582 0.000000 2.844919 3.115986 1.918378 3.180000 3.487716 4.517914 0.000000 3.091595 3.416541 2.307800 2.395349 3.633304 4.024290 0.970404 0.000000 3.955929 3.518594 3.623202 3.222412 1.831682 5.154295 3.028302 2.862825 0.000000 4.911622 4.435242 4.577154 3.896665 2.504391 5.947241 3.822693 3.614926 0.961223 0.000000 3.171071 3.142161 2.352144 3.481997 2.906524 5.052985 0.965875 1.515589 2.339074 3.071848 0.000000 3.835038 3.600110 3.501779 2.350270 2.406781 4.469841 2.871337 2.405101 0.981028 1.562415 2.455320 0.000000 2.806471 1.862172 3.064048 4.261990 0.976750 4.988643 3.894864 4.163160 2.793549 3.475681 3.434958 3.289826 0.000000 3.419804 2.486301 3.845155 4.630957 1.550448 5.198507 4.766436 4.929826 3.289773 3.834396 4.318246 3.743913 0.961193 0.000000 3.806509 4.001783 3.469879 0.995557 3.768199 3.337185 2.908466 2.019348 2.746988 3.299210 3.079114 1.796619 4.433027 4.880403 0.000000 4.698066 4.938147 4.366363 1.576437 4.644463 3.715448 3.684340 2.734835 3.464103 3.831724 3.886192 2.491677 5.342693 5.730775 0.961196 0.000000 2.648296 3.062618 2.998265 1.668422 4.036909 0.960971 3.914443 3.417500 4.219099 5.011172 4.319379 3.565744 4.148999 4.375166 2.647542 3.182736 0.000000 1.660837 2.157291 2.130692 2.133978 3.551737 1.572739 3.406605 3.146261 4.022908 4.910832 3.813968 3.549333 3.516803 3.862337 2.966744 3.698408 0.998582 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:-.0023,-1.8506,.8017;-.8502,-1.7366,.3303;.0193,-1.0996,1.4252;1.7497,.4944,-.7009;-1.9901,-.0341,-.7136;2.6845,-1.6704,-.8056;.0739,.7326,1.9912;.749,1.0895,1.3924;-1.2596,1.6396,-.5719;-1.6214,2.428,-.9861;-.7446,1.1138,1.6484;-.2873,1.6668,-.6998;-2.2517,-.9712,-.6277;-2.4502,-1.278,-1.5167;1.4765,1.4214,-.4618;2.1801,2.0102,-.7485;1.8827,-1.1538,-.923;1.2046,-1.528,-.2928; 1.5953511 1.4666719 1.1726153 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= 5.22D-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 1.03017586e+00 1.04699897e+00 -1.42350612e+00 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 0.000696866 -0.001632028 0.000558879 -0.001844757 -0.000437347 -0.001567019 -0.002231196 0.001638097 0.001463978 0.001654983 -0.000212395 0.000321457 0.000612509 0.002965232 -0.000914456 0.002384669 -0.001865360 0.002276462 -0.001012129 -0.003546611 0.002155069 0.004308074 0.002411852 -0.000249028 -0.003727679 -0.003172761 0.001766190 0.000116817 0.002635231 -0.002664062 -0.001449480 0.001736710 -0.004068334 0.002278447 0.001676230 0.001271414 -0.002729992 -0.001950218 0.002532847 0.002624265 -0.001636152 -0.002753291 -0.004143909 0.000321034 0.000076288 0.002307870 0.002027201 0.000351282 0.000407129 0.000285370 -0.001403234 -0.000252486 -0.001244086 0.000845560 0.004308074 0.002054189 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842287817147 -458.842288219543 -0.000000402397 -458.842288221771 -0.000000002227 -458.842288223647 -0.000000001876 -458.842288223784 -0.000000000138 -458.842288223787 -0.000000000003 -458.842288224 6 4.573778556325e+02 -1.682339305069e+03 4.677054279215e+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) PT5165.800S Fri Sep 30 02:21:33 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 -0.735366 0.388538 0.375250 0.425340 0.395493 0.272889 -0.555570 0.301491 -0.725014 0.300529 0.278011 0.402236 -0.638262 0.253166 -0.762606 0.305321 -0.702063 0.420618 -0.00000 -19.14737 -19.14672 -19.12518 -19.12478 -19.11960 -19.10375 -1.04279 -1.03110 -1.01645 -1.01101 -1.01030 -0.98798 -0.56981 -0.55958 -0.54160 -0.53502 -0.52558 -0.51325 -0.44320 -0.42976 -0.40506 -0.39620 -0.39215 -0.36532 -0.34600 -0.34105 -0.32418 -0.32110 -0.31489 -0.29914 -0.00741 0.02626 0.03837 0.05439 0.06208 0.10473 0.10903 0.11370 0.11666 0.13482 0.14118 0.14630 0.16067 0.16718 0.18459 0.18495 0.19086 0.20613 0.21284 0.22158 0.23113 0.23663 0.23912 0.24883 0.25329 0.25781 0.26846 0.27776 0.28755 0.30399 0.31252 0.34635 0.36157 0.39080 0.42448 0.45189 0.48974 0.49839 0.50492 0.51867 0.54137 0.55099 0.55398 0.58639 0.58977 0.60477 0.61962 0.64516 0.90653 0.92162 0.95229 0.95889 0.97819 0.97967 0.99874 1.00474 1.01584 1.02231 1.02545 1.04761 1.06122 1.06495 1.07330 1.07869 1.09344 1.12608 1.20492 1.22494 1.25213 1.27158 1.28207 1.30814 1.30919 1.31784 1.34157 1.35088 1.36137 1.38814 1.41511 1.43266 1.46559 1.48152 1.50481 1.55205 1.55709 1.58803 1.59872 1.64323 1.65693 1.68667 1.70775 1.71897 1.75382 1.76230 1.81641 1.84349 2.01053 2.01824 2.02501 2.03338 2.05621 2.16709 2.23817 2.28655 2.29532 2.30244 2.32422 2.42282 2.44103 2.45635 2.47328 2.49267 2.55893 2.64372 2.65532 2.69004 2.72408 2.75161 2.77585 2.80167 3.05962 3.08024 3.09027 3.10981 3.11723 3.12956 3.13296 3.14321 3.15864 3.16345 3.18303 3.21279 3.28504 3.29889 3.31517 3.32296 3.36227 3.36476 3.66431 3.68859 3.69411 3.70125 3.72291 3.76812 3.88070 3.89025 3.90123 3.90580 3.92204 3.93311 4.95464 4.96369 4.98767 4.98817 5.02051 5.05017 5.35583 5.37089 5.38626 5.40632 5.43533 5.45940 5.62409 5.64259 5.64980 5.65723 5.67687 5.68877 49.86081 49.86797 49.89441 49.90418 49.92315 49.95452 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 -0.701215 0.378133 0.359149 0.414049 0.384999 0.276387 -0.575562 0.315028 -0.710346 0.302673 0.281545 0.387536 -0.649893 0.262628 -0.749817 0.309148 -0.694596 0.410154 -0.00000 5.44719739e-01 1.31208560e+00 -1.46498689e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3845 3.3350 -3.7236 5.1870 -31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800 5.5355 1.8576 -7.3932 -1.9899 2.5756 -1.2800 34.7213 31.5673 -20.5196 4.0966 5.2734 -15.9842 -13.7463 0.7997 -20.8182 -5.0555 -494.5975 -455.7076 -348.4858 -27.3021 2.9046 -16.0194 -6.2734 15.9726 -12.7266 -108.1786 -114.8298 -128.7314 2.2076 7.4508 8.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8422882 6.035E-9 1.366E-5 -2.7860719,0.7094185,2.0766534,0.6278604,4.6811565,-1.6413078 C01 [X(H12O6)] 1.4471588 1.1496399 -0.8651788 0.000022440 0.000004926 0.000014513 -0.000009098 -0.000022415 0.000007811 0.000001720 0.000010283 -0.000018052 0.000000055 -0.000018429 0.000008822 -0.000006182 0.000005958 -0.000013592 -0.000001569 -0.000006992 0.000001836 -0.000002214 -0.000010042 0.000018592 0.000003271 0.000006753 -0.000002852 0.000010654 -0.000014173 0.000016345 -0.000003039 0.000000586 -0.000006272 0.000000054 0.000000349 -0.000009159 -0.000011207 0.000010372 -0.000013775 0.000012166 0.000006112 0.000004446 -0.000001457 0.000000544 -0.000005789 -0.000012509 0.000014292 -0.000003993 0.000008106 -0.000003584 0.000005088 0.000044115 0.000010224 -0.000000917 -0.000055304 0.000005236 -0.000003052 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:-.5769,-1.6884,.9087;-.8249,-1.7564,-.0336;-1.0024,-.8598,1.2014;1.7467,.6291,.6711;-.8457,-.387,-1.8808;2.4469,-1.3851,1.6829;-1.3516,1.0254,1.2677;-.4481,1.3794,1.2692;-.4221,1.3717,-1.5935;-.3663,2.0377,-2.2844;-1.6687,1.2418,.3814;.345,1.509,-.9977;-1.0996,-1.3285,-1.8251;-.6008,-1.7829,-2.5097;1.3953,1.5363,.4597;2.0965,2.1661,.6482;1.9806,-1.0016,.9353;1.0521,-1.3684,.9564; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF21 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:-.5769,-1.6884,.9087;-.8249,-1.7564,-.0336;-1.0024,-.8598,1.2014;1.7467,.6291,.6711;-.8457,-.387,-1.8808;2.4469,-1.3852,1.6829;-1.3516,1.0254,1.2677;-.4481,1.3794,1.2692;-.4221,1.3717,-1.5935;-.3663,2.0377,-2.2844;-1.6687,1.2418,.3814;.345,1.509,-.9977;-1.0996,-1.3285,-1.8251;-.6008,-1.7829,-2.5097;1.3953,1.5363,.4597;2.0965,2.1661,.6482;1.9806,-1.0016,.9353;1.0521,-1.3684,.9564; Optimization 6Agua-solo CONF21 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/CONF21/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 3 4 4 5 5 6 7 7 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 10 12 15 14 16 18 0.9768 0.9764 1.6608 1.8622 1.9184 0.9956 1.6684 1.8317 0.9768 0.961 0.9704 0.9659 0.9612 0.981 1.7966 0.9612 0.9612 0.9986 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 2 2 3 1 1 3 3 8 5 5 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 10 12 12 5 14 14 12 16 16 6 18 18 103.7446 106.8646 104.7952 161.7175 157.4684 100.9007 104.3664 103.0227 124.4699 114.2334 107.1072 103.7721 120.0039 106.2667 111.3919 107.3311 126.5478 125.5452 103.4151 106.7427 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 A21 A22 A23 A24 A25 A26 A27 A28 15 9 9 1 15 9 9 1 4 5 12 18 4 5 12 18 17 13 15 17 17 13 15 17 3 3 1 8 3 3 1 8 -1 -1 -1 -1 -2 -2 -2 -2 167.7166 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 167.6869 165.3625 169.9085 175.0801 178.5866 190.2969 184.0182 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 3 18 2 18 2 2 3 3 1 1 1 1 3 10 10 12 12 5 5 10 10 12 12 16 16 1 1 1 1 1 1 1 1 2 2 3 3 7 9 9 9 9 9 9 9 9 15 15 15 15 2 2 3 3 17 17 17 17 13 13 7 7 8 13 13 13 13 15 15 15 15 17 17 17 17 13 13 7 7 4 6 4 6 5 14 8 11 11 2 14 2 14 4 16 4 16 6 18 6 18 49.8318 -60.5856 -63.8832 48.049 80.8416 -146.4757 -27.1684 105.5142 -3.6354 114.6956 -44.0628 62.5685 107.6915 176.7198 50.449 39.8607 -86.41 11.7453 150.1613 -136.6855 1.7305 -173.1369 -53.2485 42.4988 162.3872 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. 0.00023 0.00061 0.00087 0.00113 0.00201 0.00271 0.00348 0.00534 0.00616 0.00703 0.00954 0.01130 0.01198 0.01213 0.01287 0.01438 0.01510 0.01585 0.01770 0.01889 0.02090 0.02262 0.02280 0.02590 0.02695 0.02937 0.03382 0.04308 0.06323 0.07201 0.07945 0.08356 0.09232 0.11092 0.17818 0.40058 0.42505 0.45544 0.47421 0.48130 0.48693 0.50006 0.52490 0.54252 0.54300 0.54307 0.54333 0.61757 Angle between quadratic step and forces= 65.19 degrees. 1 2 3 0.00076747 0.00000339 0.00000000 0.00000230 0.00000021 0.00000021 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 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 1.84594 1.84505 3.13853 3.51899 3.62521 1.88133 3.15286 3.46138 1.84579 1.81597 1.83380 1.82524 1.81645 1.85387 3.39512 1.81639 1.81640 1.88705 1.81068 1.86514 1.82902 2.82250 2.74834 1.76105 1.82154 1.79809 2.17241 1.99375 1.86937 1.81116 2.09446 1.85470 1.94416 1.87328 2.20868 2.19118 1.80493 1.86301 2.92721 2.92669 2.88612 2.96546 3.05572 3.11692 3.32131 3.21172 0.86973 -1.05742 -1.11497 0.83861 1.41095 -2.55648 -0.47418 1.84157 -0.06345 2.00182 -0.76904 1.09203 1.87957 3.08434 0.88050 0.69570 -1.50814 0.20499 2.62081 -2.38561 0.03020 -3.02181 -0.92936 0.74174 2.83419 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 -0.00110 0.00153 -0.00176 0.00008 -0.00031 0.00017 -0.00002 0.00001 0.00002 0.00004 0.00001 -0.00004 0.00067 -0.00001 0.00001 0.00019 0.00006 0.00010 -0.00022 -0.00195 0.00150 0.00036 -0.00059 -0.00012 -0.00036 0.00060 0.00004 0.00039 0.00144 0.00005 -0.00026 -0.00018 0.00023 0.00027 -0.00051 -0.00009 0.00035 -0.00031 -0.00081 0.00067 -0.00002 -0.00001 0.00009 -0.00046 -0.00116 -0.00097 -0.00331 -0.00326 0.00185 0.00187 0.00171 0.00173 0.00054 0.00176 0.00194 0.00176 -0.00055 0.00141 -0.00056 0.00080 -0.00117 -0.00073 -0.00112 -0.00122 -0.00161 0.00030 -0.00008 0.00059 0.00021 -0.00007 0.00008 -0.00110 0.00153 -0.00176 0.00008 -0.00031 0.00017 -0.00002 0.00001 0.00002 0.00004 0.00001 -0.00004 0.00067 -0.00001 0.00001 0.00019 0.00006 0.00010 -0.00022 -0.00195 0.00150 0.00036 -0.00059 -0.00012 -0.00036 0.00060 0.00004 0.00039 0.00144 0.00005 -0.00026 -0.00018 0.00023 0.00027 -0.00051 -0.00009 0.00035 -0.00031 -0.00081 0.00067 -0.00002 -0.00001 0.00009 -0.00046 -0.00116 -0.00097 -0.00331 -0.00326 0.00185 0.00187 0.00171 0.00173 0.00054 0.00176 0.00194 0.00176 -0.00055 0.00141 -0.00056 0.00080 -0.00117 -0.00073 -0.00112 -0.00122 -0.00161 0.00030 -0.00008 0.00059 0.00020 1.84587 1.84513 3.13742 3.52052 3.62345 1.88141 3.15255 3.46155 1.84577 1.81598 1.83381 1.82528 1.81646 1.85384 3.39579 1.81639 1.81641 1.88724 1.81075 1.86524 1.82880 2.82056 2.74984 1.76141 1.82095 1.79797 2.17205 1.99435 1.86941 1.81156 2.09591 1.85475 1.94389 1.87310 2.20891 2.19145 1.80442 1.86292 2.92755 2.92638 2.88531 2.96613 3.05570 3.11691 3.32140 3.21126 0.86857 -1.05839 -1.11828 0.83535 1.41280 -2.55461 -0.47247 1.84330 -0.06291 2.00358 -0.76711 1.09379 1.87902 3.08575 0.87995 0.69650 -1.50931 0.20426 2.61969 -2.38683 0.02860 -3.02151 -0.92945 0.74233 2.83440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.002218 0.000768 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.165009e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.4283910237 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) -0.0146577326 0.000000 0.976829 0.000000 0.976360 1.536450 0.000000 3.290342 3.577765 3.171060 0.000000 3.089892 2.299506 3.122156 3.776983 0.000000 3.136031 3.713355 3.522177 2.360348 4.953582 0.000000 2.844919 3.115986 1.918378 3.180000 3.487716 4.517914 0.000000 3.091595 3.416541 2.307800 2.395349 3.633304 4.024290 0.970404 0.000000 3.955929 3.518594 3.623202 3.222412 1.831682 5.154295 3.028302 2.862825 0.000000 4.911622 4.435242 4.577154 3.896665 2.504391 5.947241 3.822693 3.614926 0.961223 0.000000 3.171071 3.142161 2.352144 3.481997 2.906524 5.052985 0.965875 1.515589 2.339074 3.071848 0.000000 3.835038 3.600110 3.501779 2.350270 2.406781 4.469841 2.871337 2.405101 0.981028 1.562415 2.455320 0.000000 2.806471 1.862172 3.064048 4.261990 0.976750 4.988643 3.894864 4.163160 2.793549 3.475681 3.434958 3.289826 0.000000 3.419804 2.486301 3.845155 4.630957 1.550448 5.198507 4.766436 4.929826 3.289773 3.834396 4.318246 3.743913 0.961193 0.000000 3.806509 4.001783 3.469879 0.995557 3.768199 3.337185 2.908466 2.019348 2.746988 3.299210 3.079114 1.796619 4.433027 4.880403 0.000000 4.698066 4.938147 4.366363 1.576437 4.644463 3.715448 3.684340 2.734835 3.464103 3.831724 3.886192 2.491677 5.342693 5.730775 0.961196 0.000000 2.648296 3.062618 2.998265 1.668422 4.036909 0.960971 3.914443 3.417500 4.219099 5.011172 4.319379 3.565744 4.148999 4.375166 2.647542 3.182736 0.000000 1.660837 2.157291 2.130692 2.133978 3.551737 1.572739 3.406605 3.146261 4.022908 4.910832 3.813968 3.549333 3.516803 3.862337 2.966744 3.698408 0.998582 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:-.0023,-1.8506,.8017;-.8502,-1.7366,.3303;.0193,-1.0996,1.4252;1.7497,.4944,-.7009;-1.9901,-.0341,-.7136;2.6845,-1.6704,-.8056;.0739,.7326,1.9912;.749,1.0895,1.3924;-1.2596,1.6396,-.5719;-1.6214,2.428,-.9861;-.7446,1.1138,1.6484;-.2873,1.6668,-.6998;-2.2517,-.9712,-.6277;-2.4502,-1.278,-1.5167;1.4765,1.4214,-.4618;2.1801,2.0102,-.7485;1.8827,-1.1538,-.923;1.2046,-1.528,-.2928; 1.5953511 1.4666719 1.1726153 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= 5.22D-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 -458.842288223786 -458.842288224 1 4.573778560283e+02 -1.682339321462e+03 4.677054439190e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5456 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929583. 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= 2.60D+01 1.30D+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= 1.46D+00 2.53D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.24D-02 1.55D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.20D-05 8.12D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.89D-08 2.19D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.03D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.79D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.482 -0.096 54.316 -0.273 0.108 48.696 63.246 -0.197 62.538 -0.294 -0.278 57.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1337.900S Fri Sep 30 02:24:33 2022 -19.14737 -19.14672 -19.12518 -19.12478 -19.11960 -19.10375 -1.04279 -1.03110 -1.01645 -1.01101 -1.01030 -0.98798 -0.56981 -0.55958 -0.54160 -0.53502 -0.52558 -0.51325 -0.44320 -0.42976 -0.40506 -0.39620 -0.39215 -0.36532 -0.34600 -0.34105 -0.32418 -0.32110 -0.31489 -0.29914 -0.00741 0.02626 0.03837 0.05439 0.06208 0.10473 0.10903 0.11370 0.11666 0.13482 0.14118 0.14630 0.16067 0.16718 0.18459 0.18495 0.19086 0.20613 0.21284 0.22158 0.23113 0.23663 0.23912 0.24883 0.25329 0.25781 0.26846 0.27776 0.28755 0.30399 0.31252 0.34635 0.36157 0.39080 0.42448 0.45189 0.48974 0.49839 0.50492 0.51867 0.54137 0.55099 0.55398 0.58639 0.58977 0.60477 0.61962 0.64516 0.90653 0.92162 0.95229 0.95889 0.97819 0.97967 0.99874 1.00474 1.01584 1.02231 1.02545 1.04761 1.06122 1.06495 1.07330 1.07869 1.09344 1.12608 1.20492 1.22494 1.25213 1.27158 1.28207 1.30814 1.30919 1.31784 1.34157 1.35088 1.36137 1.38814 1.41511 1.43266 1.46559 1.48152 1.50481 1.55205 1.55709 1.58803 1.59872 1.64323 1.65693 1.68667 1.70775 1.71897 1.75382 1.76230 1.81641 1.84349 2.01053 2.01824 2.02501 2.03338 2.05621 2.16709 2.23817 2.28655 2.29532 2.30244 2.32422 2.42282 2.44103 2.45635 2.47328 2.49267 2.55893 2.64371 2.65532 2.69004 2.72408 2.75161 2.77585 2.80167 3.05962 3.08024 3.09027 3.10981 3.11723 3.12956 3.13296 3.14321 3.15864 3.16345 3.18303 3.21279 3.28504 3.29889 3.31517 3.32296 3.36227 3.36476 3.66431 3.68859 3.69411 3.70125 3.72291 3.76812 3.88070 3.89025 3.90123 3.90580 3.92204 3.93311 4.95464 4.96369 4.98767 4.98817 5.02051 5.05017 5.35583 5.37089 5.38626 5.40632 5.43533 5.45940 5.62409 5.64259 5.64980 5.65723 5.67687 5.68877 49.86081 49.86797 49.89441 49.90418 49.92315 49.95452 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 -0.701215 0.378133 0.359149 0.414049 0.384999 0.276387 -0.575562 0.315028 -0.710346 0.302673 0.281545 0.387536 -0.649893 0.262629 -0.749817 0.309148 -0.694596 0.410154 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.036067 0.021011 -0.020137 -0.002265 -0.026621 -0.008055 0.00000 5.44719712e-01 1.31208567e+00 -1.46498719e+00 5.44823806e+01 -9.63968789e-02 5.43159499e+01 -2.73121420e-01 1.07881978e-01 4.86959394e+01 -5.7626 -2.3886 -0.0001 0.0001 0.0003 1.9692 41.9030 54.2847 71.3291 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 41.8984 54.2842 71.3277 80.2452 88.3041 154.0180 195.8106 203.0868 215.6015 225.4140 237.2125 241.5386 263.2307 279.6490 292.7060 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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 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:-.5769,-1.6884,.9087;-.8249,-1.7564,-.0336;-1.0024,-.8598,1.2014;1.7467,.6291,.6711;-.8457,-.387,-1.8808;2.4469,-1.3852,1.6829;-1.3516,1.0254,1.2677;-.4481,1.3794,1.2692;-.4221,1.3717,-1.5935;-.3663,2.0377,-2.2844;-1.6687,1.2418,.3814;.345,1.509,-.9977;-1.0996,-1.3285,-1.8251;-.6008,-1.7829,-2.5097;1.3953,1.5363,.4597;2.0965,2.1661,.6482;1.9806,-1.0016,.9353;1.0521,-1.3684,.9564; 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 CONF21 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 30 298.4283910237 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) -0.0146577326 0.000000 0.976829 0.000000 0.976360 1.536450 0.000000 3.290342 3.577765 3.171060 0.000000 3.089892 2.299506 3.122156 3.776983 0.000000 3.136031 3.713355 3.522177 2.360348 4.953582 0.000000 2.844919 3.115986 1.918378 3.180000 3.487716 4.517914 0.000000 3.091595 3.416541 2.307800 2.395349 3.633304 4.024290 0.970404 0.000000 3.955929 3.518594 3.623202 3.222412 1.831682 5.154295 3.028302 2.862825 0.000000 4.911622 4.435242 4.577154 3.896665 2.504391 5.947241 3.822693 3.614926 0.961223 0.000000 3.171071 3.142161 2.352144 3.481997 2.906524 5.052985 0.965875 1.515589 2.339074 3.071848 0.000000 3.835038 3.600110 3.501779 2.350270 2.406781 4.469841 2.871337 2.405101 0.981028 1.562415 2.455320 0.000000 2.806471 1.862172 3.064048 4.261990 0.976750 4.988643 3.894864 4.163160 2.793549 3.475681 3.434958 3.289826 0.000000 3.419804 2.486301 3.845155 4.630957 1.550448 5.198507 4.766436 4.929826 3.289773 3.834396 4.318246 3.743913 0.961193 0.000000 3.806509 4.001783 3.469879 0.995557 3.768199 3.337185 2.908466 2.019348 2.746988 3.299210 3.079114 1.796619 4.433027 4.880403 0.000000 4.698066 4.938147 4.366363 1.576437 4.644463 3.715448 3.684340 2.734835 3.464103 3.831724 3.886192 2.491677 5.342693 5.730775 0.961196 0.000000 2.648296 3.062618 2.998265 1.668422 4.036909 0.960971 3.914443 3.417500 4.219099 5.011172 4.319379 3.565744 4.148999 4.375166 2.647542 3.182736 0.000000 1.660837 2.157291 2.130692 2.133978 3.551737 1.572739 3.406605 3.146261 4.022908 4.910832 3.813968 3.549333 3.516803 3.862337 2.966744 3.698408 0.998582 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:-.0023,-1.8506,.8017;-.8502,-1.7366,.3303;.0193,-1.0996,1.4252;1.7497,.4944,-.7009;-1.9901,-.0341,-.7136;2.6845,-1.6704,-.8056;.0739,.7326,1.9912;.749,1.0895,1.3924;-1.2596,1.6396,-.5719;-1.6214,2.428,-.9861;-.7446,1.1138,1.6484;-.2873,1.6668,-.6998;-2.2517,-.9712,-.6277;-2.4502,-1.278,-1.5167;1.4765,1.4214,-.4618;2.1801,2.0102,-.7485;1.8827,-1.1538,-.923;1.2046,-1.528,-.2928; 1.5953511 1.4666719 1.1726153 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= 5.22D-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 -458.842288223791 -458.842288224 1 4.573778553262e+02 -1.682339321492e+03 4.677054446507e+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. PT37.100S Fri Sep 30 02:24:39 2022 -19.14737 -19.14672 -19.12518 -19.12478 -19.11960 -19.10375 -1.04279 -1.03110 -1.01645 -1.01101 -1.01030 -0.98798 -0.56981 -0.55958 -0.54160 -0.53502 -0.52558 -0.51325 -0.44320 -0.42976 -0.40506 -0.39620 -0.39215 -0.36532 -0.34600 -0.34105 -0.32418 -0.32110 -0.31489 -0.29914 -0.00741 0.02626 0.03837 0.05439 0.06208 0.10473 0.10903 0.11370 0.11666 0.13482 0.14118 0.14630 0.16067 0.16718 0.18459 0.18495 0.19086 0.20613 0.21284 0.22158 0.23113 0.23663 0.23912 0.24883 0.25329 0.25781 0.26846 0.27776 0.28755 0.30399 0.31252 0.34635 0.36157 0.39080 0.42448 0.45189 0.48974 0.49839 0.50492 0.51867 0.54137 0.55099 0.55398 0.58639 0.58977 0.60477 0.61962 0.64516 0.90653 0.92162 0.95229 0.95889 0.97819 0.97967 0.99874 1.00474 1.01584 1.02231 1.02545 1.04761 1.06122 1.06495 1.07330 1.07869 1.09344 1.12608 1.20492 1.22494 1.25213 1.27158 1.28207 1.30814 1.30919 1.31784 1.34157 1.35088 1.36137 1.38814 1.41511 1.43266 1.46559 1.48152 1.50481 1.55205 1.55709 1.58803 1.59872 1.64323 1.65693 1.68667 1.70775 1.71897 1.75382 1.76230 1.81641 1.84349 2.01053 2.01824 2.02501 2.03338 2.05621 2.16709 2.23817 2.28655 2.29532 2.30244 2.32422 2.42282 2.44103 2.45635 2.47328 2.49267 2.55893 2.64372 2.65532 2.69004 2.72408 2.75161 2.77585 2.80167 3.05962 3.08024 3.09027 3.10981 3.11723 3.12956 3.13296 3.14321 3.15864 3.16345 3.18303 3.21279 3.28504 3.29889 3.31517 3.32296 3.36227 3.36476 3.66431 3.68859 3.69411 3.70125 3.72291 3.76812 3.88070 3.89025 3.90123 3.90580 3.92204 3.93311 4.95464 4.96369 4.98767 4.98817 5.02051 5.05017 5.35583 5.37089 5.38626 5.40632 5.43533 5.45940 5.62409 5.64259 5.64980 5.65723 5.67687 5.68877 49.86081 49.86797 49.89441 49.90418 49.92315 49.95452 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 -0.701215 0.378133 0.359149 0.414049 0.384999 0.276387 -0.575562 0.315028 -0.710346 0.302673 0.281545 0.387536 -0.649893 0.262628 -0.749817 0.309148 -0.694596 0.410154 -0.00000 1.3845 3.3350 -3.7236 5.1870 -31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800 5.5355 1.8576 -7.3932 -1.9899 2.5756 -1.2800 34.7213 31.5673 -20.5196 4.0966 5.2734 -15.9842 -13.7463 0.7997 -20.8182 -5.0555 -494.5975 -455.7076 -348.4858 -27.3021 2.9045 -16.0194 -6.2734 15.9726 -12.7266 -108.1786 -114.8298 -128.7314 2.2076 7.4508 8.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8422882 RMSD=1.367e-09 Dipole=1.4471588,1.1496399,-0.8651788 Quadrupole=-2.7860715,0.7094189,2.0766526,0.6278602,4.6811565,-1.6413076 PG=C01 [X(H12O6)] 0 -0.576915933 -1.6883666541 0.9087439672 0 -0.8249020126 -1.7563909526 -0.0336306496 0 -1.0024293188 -0.8597590635 1.2013648255 0 1.746704819 0.6291032784 0.6711104139 0 -0.8457475659 -0.3870063048 -1.8808122029 0 2.4468885964 -1.3851495182 1.682926408 0 -1.351580909 1.0254093633 1.2677395173 0 -0.4480644332 1.3794419658 1.2691728149 0 -0.4221434949 1.371710172 -1.5935246705 0 -0.3663325824 2.037715268 -2.284372771 0 -1.6687078883 1.2417564307 0.3814326866 0 0.3450394037 1.5089725207 -0.9977019205 0 -1.0995816165 -1.3285474898 -1.8250502016 0 -0.6008032131 -1.7828681324 -2.5096701972 0 1.3952891051 1.5362716696 0.4597170842 0 2.0965243794 2.1660663661 0.6481973109 0 1.9806381088 -1.0015750345 0.935299808 0 1.0521104601 -1.3683957625 0.9564131607 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:-.5769,-1.6884,.9087;-.8249,-1.7564,-.0336;-1.0024,-.8598,1.2014;1.7467,.6291,.6711;-.8457,-.387,-1.8808;2.4469,-1.3852,1.6829;-1.3516,1.0254,1.2677;-.4481,1.3794,1.2692;-.4221,1.3717,-1.5935;-.3663,2.0377,-2.2844;-1.6687,1.2418,.3814;.345,1.509,-.9977;-1.0996,-1.3285,-1.8251;-.6008,-1.7829,-2.5097;1.3953,1.5363,.4597;2.0965,2.1661,.6482;1.9806,-1.0016,.9353;1.0521,-1.3684,.9564; 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 CONF21 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 30 298.4283910237 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) -0.0146577326 0.000000 0.976829 0.000000 0.976360 1.536450 0.000000 3.290342 3.577765 3.171060 0.000000 3.089892 2.299506 3.122156 3.776983 0.000000 3.136031 3.713355 3.522177 2.360348 4.953582 0.000000 2.844919 3.115986 1.918378 3.180000 3.487716 4.517914 0.000000 3.091595 3.416541 2.307800 2.395349 3.633304 4.024290 0.970404 0.000000 3.955929 3.518594 3.623202 3.222412 1.831682 5.154295 3.028302 2.862825 0.000000 4.911622 4.435242 4.577154 3.896665 2.504391 5.947241 3.822693 3.614926 0.961223 0.000000 3.171071 3.142161 2.352144 3.481997 2.906524 5.052985 0.965875 1.515589 2.339074 3.071848 0.000000 3.835038 3.600110 3.501779 2.350270 2.406781 4.469841 2.871337 2.405101 0.981028 1.562415 2.455320 0.000000 2.806471 1.862172 3.064048 4.261990 0.976750 4.988643 3.894864 4.163160 2.793549 3.475681 3.434958 3.289826 0.000000 3.419804 2.486301 3.845155 4.630957 1.550448 5.198507 4.766436 4.929826 3.289773 3.834396 4.318246 3.743913 0.961193 0.000000 3.806509 4.001783 3.469879 0.995557 3.768199 3.337185 2.908466 2.019348 2.746988 3.299210 3.079114 1.796619 4.433027 4.880403 0.000000 4.698066 4.938147 4.366363 1.576437 4.644463 3.715448 3.684340 2.734835 3.464103 3.831724 3.886192 2.491677 5.342693 5.730775 0.961196 0.000000 2.648296 3.062618 2.998265 1.668422 4.036909 0.960971 3.914443 3.417500 4.219099 5.011172 4.319379 3.565744 4.148999 4.375166 2.647542 3.182736 0.000000 1.660837 2.157291 2.130692 2.133978 3.551737 1.572739 3.406605 3.146261 4.022908 4.910832 3.813968 3.549333 3.516803 3.862337 2.966744 3.698408 0.998582 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:-.0023,-1.8506,.8017;-.8502,-1.7366,.3303;.0193,-1.0996,1.4252;1.7497,.4944,-.7009;-1.9901,-.0341,-.7136;2.6845,-1.6704,-.8056;.0739,.7326,1.9912;.749,1.0895,1.3924;-1.2596,1.6396,-.5719;-1.6214,2.428,-.9861;-.7446,1.1138,1.6484;-.2873,1.6668,-.6998;-2.2517,-.9712,-.6277;-2.4502,-1.278,-1.5167;1.4765,1.4214,-.4618;2.1801,2.0102,-.7485;1.8827,-1.1538,-.923;1.2046,-1.528,-.2928; 1.5953511 1.4666719 1.1726153 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= 5.22D-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 -458.842288223791 -458.842288224 1 4.573778553262e+02 -1.682339321492e+03 4.677054446507e+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 7.1743 172.82 0.0187 0.000 30 31 0.69572 -458.578636715 2 Singlet-A 7.4989 165.34 0.0381 0.000 29 31 0.68434 3 Singlet-A 7.6650 161.75 0.0524 0.000 27 31 -0.10733 27 32 0.11158 28 31 0.65112 28 33 0.10488 30 32 -0.11300 4 Singlet-A 7.7244 160.51 0.0275 0.000 27 31 0.65825 28 31 0.10014 28 32 0.12509 5 Singlet-A 7.9412 156.13 0.0142 0.000 26 31 0.67197 26 32 0.11552 6 Singlet-A 8.1323 152.46 0.0061 0.000 25 31 -0.13451 28 31 0.14853 30 32 0.66187 7 Singlet-A 8.1429 152.26 0.0953 0.000 25 31 0.64593 25 32 -0.12206 26 32 0.12167 30 32 0.14136 8 Singlet-A 8.3414 148.64 0.0167 0.000 28 32 -0.15266 28 34 -0.12442 29 33 -0.12726 30 33 0.63046 9 Singlet-A 8.4903 146.03 0.0127 0.000 27 32 0.17066 27 34 0.11598 28 31 -0.15057 28 33 0.22769 29 32 0.55032 30 33 0.14256 30 34 -0.15741 10 Singlet-A 8.5436 145.12 0.0261 0.000 24 31 0.13385 27 31 -0.17519 27 32 -0.20262 27 33 0.24292 27 34 -0.10184 28 32 0.45475 28 34 0.17206 29 33 0.14563 30 33 0.23192 11 Singlet-A 8.6206 143.82 0.0074 0.000 27 32 0.41473 27 33 -0.12103 27 34 0.17015 28 32 0.13259 28 33 0.26785 29 32 -0.37845 12 Singlet-A 8.7910 141.04 0.0021 0.000 24 31 0.34793 27 32 0.31316 28 33 -0.32134 29 32 0.13170 29 33 0.15166 30 34 0.28432 13 Singlet-A 8.8455 140.17 0.0188 0.000 27 33 0.15861 28 32 -0.36279 29 33 0.40686 29 35 -0.11285 30 34 -0.21914 30 35 -0.27276 14 Singlet-A 8.8782 139.65 0.0227 0.000 24 31 0.18412 28 32 -0.16675 28 33 0.11520 29 33 0.11606 29 35 0.20404 30 34 -0.13083 30 35 0.55890 15 Singlet-A 8.9009 139.29 0.0264 0.000 24 31 0.45514 25 32 0.13531 26 32 -0.10096 27 32 -0.20955 27 33 -0.32261 27 34 0.11635 28 34 -0.12805 30 34 -0.18234 30 35 -0.13948 16 Singlet-A 8.9444 138.62 0.0080 0.000 24 31 -0.13325 25 32 0.10519 26 32 -0.11326 27 32 -0.16261 27 33 -0.25194 27 34 0.12638 29 33 0.39362 30 34 0.39591 17 Singlet-A 8.9957 137.83 0.0276 0.000 24 31 0.21789 26 32 -0.10240 27 32 -0.11533 27 33 0.15884 28 32 -0.19324 28 33 0.34216 28 34 0.10386 29 33 -0.26684 30 34 0.34497 30 35 -0.14169 18 Singlet-A 9.0309 137.29 0.0133 0.000 25 31 -0.13682 25 32 -0.15478 26 31 -0.10109 26 32 0.57133 26 34 -0.13726 27 32 -0.15549 27 33 -0.13467 28 33 0.11960 19 Singlet-A 9.1364 135.70 0.0095 0.000 25 32 0.58454 25 34 -0.14256 26 31 -0.13199 26 32 0.17343 26 33 -0.12056 27 33 0.18532 20 Singlet-A 9.2326 134.29 0.0260 0.000 24 31 -0.10500 29 34 0.16272 29 35 0.61517 30 35 -0.21122 PT1263.700S Fri Sep 30 02:27:31 2022 -19.14737 -19.14672 -19.12518 -19.12478 -19.11960 -19.10375 -1.04279 -1.03110 -1.01645 -1.01101 -1.01030 -0.98798 -0.56981 -0.55958 -0.54160 -0.53502 -0.52558 -0.51325 -0.44320 -0.42976 -0.40506 -0.39620 -0.39215 -0.36532 -0.34600 -0.34105 -0.32418 -0.32110 -0.31489 -0.29914 -0.00741 0.02626 0.03837 0.05439 0.06208 0.10473 0.10903 0.11370 0.11666 0.13482 0.14118 0.14630 0.16067 0.16718 0.18459 0.18495 0.19086 0.20613 0.21284 0.22158 0.23113 0.23663 0.23912 0.24883 0.25329 0.25781 0.26846 0.27776 0.28755 0.30399 0.31252 0.34635 0.36157 0.39080 0.42448 0.45189 0.48974 0.49839 0.50492 0.51867 0.54137 0.55099 0.55398 0.58639 0.58977 0.60477 0.61962 0.64516 0.90653 0.92162 0.95229 0.95889 0.97819 0.97967 0.99874 1.00474 1.01584 1.02231 1.02545 1.04761 1.06122 1.06495 1.07330 1.07869 1.09344 1.12608 1.20492 1.22494 1.25213 1.27158 1.28207 1.30814 1.30919 1.31784 1.34157 1.35088 1.36137 1.38814 1.41511 1.43266 1.46559 1.48152 1.50481 1.55205 1.55709 1.58803 1.59872 1.64323 1.65693 1.68667 1.70775 1.71897 1.75382 1.76230 1.81641 1.84349 2.01053 2.01824 2.02501 2.03338 2.05621 2.16709 2.23817 2.28655 2.29532 2.30244 2.32422 2.42282 2.44103 2.45635 2.47328 2.49267 2.55893 2.64372 2.65532 2.69004 2.72408 2.75161 2.77585 2.80167 3.05962 3.08024 3.09027 3.10981 3.11723 3.12956 3.13296 3.14321 3.15864 3.16345 3.18303 3.21279 3.28504 3.29889 3.31517 3.32296 3.36227 3.36476 3.66431 3.68859 3.69411 3.70125 3.72291 3.76812 3.88070 3.89025 3.90123 3.90580 3.92204 3.93311 4.95464 4.96369 4.98767 4.98817 5.02051 5.05017 5.35583 5.37089 5.38626 5.40632 5.43533 5.45940 5.62409 5.64259 5.64980 5.65723 5.67687 5.68877 49.86081 49.86797 49.89441 49.90418 49.92315 49.95452 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 -0.701215 0.378133 0.359149 0.414049 0.384999 0.276387 -0.575562 0.315028 -0.710346 0.302673 0.281545 0.387536 -0.649893 0.262628 -0.749817 0.309148 -0.694596 0.410154 0.00000 1.3845 3.3350 -3.7236 5.1870 -31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800 5.5355 1.8576 -7.3932 -1.9899 2.5756 -1.2800 34.7213 31.5673 -20.5196 4.0966 5.2734 -15.9842 -13.7463 0.7997 -20.8182 -5.0555 -494.5975 -455.7076 -348.4858 -27.3021 2.9045 -16.0194 -6.2734 15.9726 -12.7266 -108.1786 -114.8298 -128.7314 2.2076 7.4508 8.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8422882 RMSD=1.367e-09 PG=C01 [X(H12O6)] 0 -0.576915933 -1.6883666541 0.9087439672 0 -0.8249020126 -1.7563909526 -0.0336306496 0 -1.0024293188 -0.8597590635 1.2013648255 0 1.746704819 0.6291032784 0.6711104139 0 -0.8457475659 -0.3870063048 -1.8808122029 0 2.4468885964 -1.3851495182 1.682926408 0 -1.351580909 1.0254093633 1.2677395173 0 -0.4480644332 1.3794419658 1.2691728149 0 -0.4221434949 1.371710172 -1.5935246705 0 -0.3663325824 2.037715268 -2.284372771 0 -1.6687078883 1.2417564307 0.3814326866 0 0.3450394037 1.5089725207 -0.9977019205 0 -1.0995816165 -1.3285474898 -1.8250502016 0 -0.6008032131 -1.7828681324 -2.5096701972 0 1.3952891051 1.5362716696 0.4597170842 0 2.0965243794 2.1660663661 0.6481973109 0 1.9806381088 -1.0015750345 0.935299808 0 1.0521104601 -1.3683957625 0.9564131607 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:-.5769,-1.6884,.9087;-.8249,-1.7564,-.0336;-1.0024,-.8598,1.2014;1.7467,.6291,.6711;-.8457,-.387,-1.8808;2.4469,-1.3852,1.6829;-1.3516,1.0254,1.2677;-.4481,1.3794,1.2692;-.4221,1.3717,-1.5935;-.3663,2.0377,-2.2844;-1.6687,1.2418,.3814;.345,1.509,-.9977;-1.0996,-1.3285,-1.8251;-.6008,-1.7829,-2.5097;1.3953,1.5363,.4597;2.0965,2.1661,.6482;1.9806,-1.0016,.9353;1.0521,-1.3684,.9564; 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 CONF21 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 30 298.4283910237 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) -0.0146577326 0.000000 0.976829 0.000000 0.976360 1.536450 0.000000 3.290342 3.577765 3.171060 0.000000 3.089892 2.299506 3.122156 3.776983 0.000000 3.136031 3.713355 3.522177 2.360348 4.953582 0.000000 2.844919 3.115986 1.918378 3.180000 3.487716 4.517914 0.000000 3.091595 3.416541 2.307800 2.395349 3.633304 4.024290 0.970404 0.000000 3.955929 3.518594 3.623202 3.222412 1.831682 5.154295 3.028302 2.862825 0.000000 4.911622 4.435242 4.577154 3.896665 2.504391 5.947241 3.822693 3.614926 0.961223 0.000000 3.171071 3.142161 2.352144 3.481997 2.906524 5.052985 0.965875 1.515589 2.339074 3.071848 0.000000 3.835038 3.600110 3.501779 2.350270 2.406781 4.469841 2.871337 2.405101 0.981028 1.562415 2.455320 0.000000 2.806471 1.862172 3.064048 4.261990 0.976750 4.988643 3.894864 4.163160 2.793549 3.475681 3.434958 3.289826 0.000000 3.419804 2.486301 3.845155 4.630957 1.550448 5.198507 4.766436 4.929826 3.289773 3.834396 4.318246 3.743913 0.961193 0.000000 3.806509 4.001783 3.469879 0.995557 3.768199 3.337185 2.908466 2.019348 2.746988 3.299210 3.079114 1.796619 4.433027 4.880403 0.000000 4.698066 4.938147 4.366363 1.576437 4.644463 3.715448 3.684340 2.734835 3.464103 3.831724 3.886192 2.491677 5.342693 5.730775 0.961196 0.000000 2.648296 3.062618 2.998265 1.668422 4.036909 0.960971 3.914443 3.417500 4.219099 5.011172 4.319379 3.565744 4.148999 4.375166 2.647542 3.182736 0.000000 1.660837 2.157291 2.130692 2.133978 3.551737 1.572739 3.406605 3.146261 4.022908 4.910832 3.813968 3.549333 3.516803 3.862337 2.966744 3.698408 0.998582 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:-.0023,-1.8506,.8017;-.8502,-1.7366,.3303;.0193,-1.0996,1.4252;1.7497,.4944,-.7009;-1.9901,-.0341,-.7136;2.6845,-1.6704,-.8056;.0739,.7326,1.9912;.749,1.0895,1.3924;-1.2596,1.6396,-.5719;-1.6214,2.428,-.9861;-.7446,1.1138,1.6484;-.2873,1.6668,-.6998;-2.2517,-.9712,-.6277;-2.4502,-1.278,-1.5167;1.4765,1.4214,-.4618;2.1801,2.0102,-.7485;1.8827,-1.1538,-.923;1.2046,-1.528,-.2928; 1.5953511 1.4666719 1.1726153 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= 3.13D-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 -458.847153772209 -458.861278289065 -0.014124516856 -458.861376000511 -0.000097711447 -458.861435562587 -0.000059562076 -458.861449322679 -0.000013760092 -458.861449470903 -0.000000148224 -458.861449509315 -0.000000038412 -458.861449512989 -0.000000003674 -458.861449513030 -0.000000000042 -458.861449513061 -0.000000000031 -458.861449513 10 4.573238639026e+02 -1.682402836797e+03 4.678037900900e+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. PT544.500S Fri Sep 30 02:28:47 2022 -19.14515 -19.14436 -19.12461 -19.12358 -19.11971 -19.10365 -1.03969 -1.02801 -1.01433 -1.00896 -1.00822 -0.98630 -0.56652 -0.55637 -0.53958 -0.53242 -0.52403 -0.51190 -0.44136 -0.42910 -0.40478 -0.39601 -0.39228 -0.36579 -0.34456 -0.33960 -0.32348 -0.32095 -0.31528 -0.29969 -0.00747 0.02560 0.03776 0.05392 0.06111 0.10376 0.10882 0.11424 0.11669 0.13479 0.14020 0.14583 0.15951 0.16564 0.18147 0.18314 0.18892 0.20410 0.21014 0.21816 0.22746 0.23258 0.23498 0.24646 0.24999 0.25357 0.26597 0.27451 0.28350 0.30120 0.30785 0.33492 0.35235 0.37303 0.40643 0.42677 0.46678 0.47264 0.48021 0.48725 0.50914 0.51548 0.52309 0.54367 0.54919 0.55784 0.56841 0.58046 0.60158 0.62171 0.65154 0.66620 0.67792 0.68251 0.70335 0.70952 0.73403 0.75229 0.75361 0.77248 0.79479 0.81473 0.82585 0.82743 0.84201 0.86019 0.86339 0.87637 0.88967 0.90070 0.90396 0.92063 0.93273 0.94363 0.95639 0.96610 0.96991 0.98689 1.00870 1.01724 1.02574 1.03860 1.04456 1.04798 1.08408 1.08926 1.09573 1.10200 1.10926 1.12308 1.13258 1.14781 1.16008 1.17091 1.18334 1.20621 1.22257 1.23438 1.25299 1.26705 1.27343 1.28254 1.30528 1.32241 1.32306 1.33396 1.37093 1.37509 1.40009 1.42434 1.42480 1.46599 1.49636 1.51077 1.51692 1.54566 1.54959 1.56613 1.59712 1.61866 1.64635 1.67890 1.70351 1.70823 1.72279 1.78008 1.80842 1.84863 1.90027 1.94038 1.96599 2.01971 2.08335 2.09988 2.15293 2.17884 2.20654 2.29208 2.65335 2.67155 2.69554 2.70360 2.72375 2.75224 2.78113 2.83137 2.85667 2.89777 2.92674 2.93971 3.05222 3.09878 3.12805 3.14792 3.18238 3.18878 3.21185 3.23084 3.24828 3.27126 3.30740 3.32871 3.34585 3.35231 3.36447 3.39407 3.39602 3.41587 3.43233 3.43908 3.44682 3.46012 3.46076 3.48675 3.50735 3.51138 3.52188 3.52815 3.55056 3.60702 3.75951 3.78613 3.80584 3.85301 3.87234 3.93000 3.98145 3.99895 4.01940 4.02873 4.07453 4.08059 4.12561 4.14764 4.17938 4.20275 4.22650 4.26264 4.31231 4.32370 4.34546 4.35879 4.37419 4.40443 4.61391 4.63045 4.63495 4.64866 4.68255 4.71928 4.79372 4.80964 4.83801 4.85642 4.86246 4.88803 5.02354 5.05317 5.08498 5.10274 5.11212 5.12204 5.13229 5.15739 5.16346 5.17470 5.19604 5.22565 5.24735 5.25245 5.26473 5.27268 5.27991 5.29384 5.31604 5.32361 5.34901 5.38127 5.39665 5.41135 5.43535 5.43868 5.46000 5.46865 5.49020 5.49334 5.50759 5.54487 5.57424 5.58612 5.59296 5.59859 5.61339 5.62492 5.66499 5.68227 5.73082 5.73279 5.75176 5.77443 5.78291 5.79669 5.81053 5.88508 6.89796 6.93747 6.96562 6.98010 6.99460 7.01021 7.02367 7.04121 7.04897 7.06508 7.07314 7.12688 14.33943 14.34630 14.36186 14.36469 14.37087 14.38482 14.39323 14.40258 14.41674 14.42948 14.43049 14.43410 14.44153 14.45164 14.46009 14.47038 14.47863 14.47982 14.65601 14.66176 14.66643 14.67426 14.68463 14.69899 15.03904 15.04884 15.05399 15.07519 15.09876 15.11094 49.97952 49.99135 50.01278 50.03010 50.04206 50.07185 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 -0.701897 0.373397 0.333993 0.454573 0.406139 0.231302 -0.533941 0.289372 -0.657968 0.255992 0.253429 0.395262 -0.642559 0.226794 -0.692944 0.250380 -0.725787 0.484463 -0.00000 1.2923 3.1193 -3.4641 4.8374 -31.5683 -35.1424 -43.9446 -1.8453 2.3454 -1.2295 5.3168 1.7427 -7.0596 -1.8453 2.3454 -1.2295 33.0078 29.6563 -18.7275 3.7818 4.9213 -15.3165 -12.8285 0.4937 -20.0347 -4.9008 -493.3950 -453.7796 -341.2855 -25.7131 1.5977 -15.0194 -7.4554 15.5735 -11.4741 -107.8944 -115.1272 -128.3831 2.4513 7.5106 8.1994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8614495 RMSD=1.612e-09 Dipole=1.3475372,1.0761991,-0.8049654 Quadrupole=-2.5637995,0.6614396,1.9023599,0.6327088,4.4785335,-1.5530921 PG=C01 [X(H12O6)] 0 -0.576915933 -1.6883666541 0.9087439672 0 -0.8249020126 -1.7563909526 -0.0336306496 0 -1.0024293188 -0.8597590635 1.2013648255 0 1.746704819 0.6291032784 0.6711104139 0 -0.8457475659 -0.3870063048 -1.8808122029 0 2.4468885964 -1.3851495182 1.682926408 0 -1.351580909 1.0254093633 1.2677395173 0 -0.4480644332 1.3794419658 1.2691728149 0 -0.4221434949 1.371710172 -1.5935246705 0 -0.3663325824 2.037715268 -2.284372771 0 -1.6687078883 1.2417564307 0.3814326866 0 0.3450394037 1.5089725207 -0.9977019205 0 -1.0995816165 -1.3285474898 -1.8250502016 0 -0.6008032131 -1.7828681324 -2.5096701972 0 1.3952891051 1.5362716696 0.4597170842 0 2.0965243794 2.1660663661 0.6481973109 0 1.9806381088 -1.0015750345 0.935299808 0 1.0521104601 -1.3683957625 0.9564131607