Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF83 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.954,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2645,.7489,.1758; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187976/Gau-6458.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187976/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF83 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 -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 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 1.0018 1.0398 1.0421 1.592 1.4448 0.9596 0.9863 1.6726 0.9593 0.9605 0.9863 1.4384 0.9609 0.9607 1.6757 0.96 0.9598 0.9597 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 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 111.1216 110.8337 111.7858 106.95 117.1013 119.5083 119.3716 121.3271 106.6764 118.2471 118.3302 107.5569 125.2795 106.5742 121.4605 125.6945 106.6969 122.0012 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 1 1 13 7 1 1 1 13 7 1 2 3 5 11 19 2 3 5 11 19 9 13 15 17 7 9 13 15 17 7 14 8 6 4 12 14 8 6 4 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3892 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 176.9021 179.1057 181.445 177.5226 180.9701 180.3236 178.4445 184.8145 180.2471 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 16 118.4652 -108.7421 -5.6 127.1927 -117.0767 105.0631 118.1674 -19.6928 140.8141 6.8565 -95.3274 130.715 114.5131 -93.5606 -20.9881 130.9382 -72.8714 139.2691 65.297 -82.5626 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 216 A 210 A 320 216 270.2207333574 19 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= 210 RedAO= T EigKep= 5.13D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00061 0.00147 0.00172 0.00226 0.00230 0.00235 0.00280 0.00471 0.00501 0.01128 0.01221 0.01587 0.01691 0.01836 0.01925 0.02247 0.02727 0.02944 0.03173 0.03599 0.03816 0.07173 0.07687 0.09365 0.10118 0.12365 0.13582 0.13668 0.14304 0.15010 0.15308 0.15628 0.15869 0.16051 0.16104 0.16120 0.16804 0.39396 0.41069 0.46589 0.50161 0.50258 0.55214 0.55307 0.55425 0.55479 0.55543 0.55573 0.55674 0.56452 -1.61537399e-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 1.88603 1.94622 1.94914 3.05564 2.79325 1.81992 1.86103 3.22629 1.81984 1.81801 1.86117 2.78701 1.82121 1.82072 3.22569 1.81779 1.82011 1.82015 1.97531 1.97054 1.99258 1.88636 2.16672 2.14139 2.15521 2.21881 1.87051 2.15138 2.18067 1.88673 2.22564 1.86392 2.18970 2.22926 1.86414 2.18685 3.13849 3.12325 3.14055 3.16388 3.11223 3.20245 3.19639 3.12079 3.12470 3.19033 1.82213 -1.79473 -0.47581 2.19052 -1.85678 1.60955 2.10814 -0.70871 2.02618 -0.70906 -1.95539 1.59256 1.46806 -1.58001 -1.26430 1.97082 -1.33662 1.91643 1.45313 -1.57701 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00008 0.00001 0.00001 0.00002 -0.00014 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00014 0.00001 0.00001 0.00001 0.00003 0.00012 0.00006 -0.00008 0.00005 0.00013 -0.00014 0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00010 -0.00003 0.00010 0.00000 -0.00005 0.00018 -0.00002 -0.00004 -0.00008 0.00010 -0.00004 0.00003 -0.00002 -0.00007 0.00021 0.00003 0.00015 0.00040 -0.00009 0.00017 -0.00016 0.00019 -0.00041 -0.00006 0.00010 0.00020 0.00036 0.00046 0.00117 -0.00087 0.00098 -0.00106 -0.00007 0.00031 -0.00009 0.00029 -0.00001 -0.00002 -0.00002 0.00010 0.00009 -0.00000 -0.00000 0.00005 0.00000 -0.00000 0.00000 0.00008 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00006 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00003 -0.00003 0.00010 0.00008 -0.00002 -0.00024 -0.00013 -0.00019 -0.00008 0.00000 -0.00013 0.00008 -0.00006 0.00015 0.00009 0.00007 0.00002 -0.00001 -0.00009 -0.00006 -0.00014 0.00015 0.00012 0.00015 0.00012 -0.00000 -0.00003 -0.00002 0.00002 0.00010 0.00001 0.00002 -0.00009 0.00001 0.00001 0.00001 0.00007 0.00000 0.00000 -0.00012 0.00001 0.00001 0.00001 0.00003 0.00010 0.00004 -0.00007 0.00002 0.00019 -0.00015 0.00006 0.00004 -0.00003 0.00003 -0.00001 -0.00015 -0.00000 0.00012 -0.00004 -0.00005 0.00022 -0.00003 -0.00004 -0.00005 0.00006 -0.00002 -0.00000 -0.00004 0.00002 0.00029 0.00001 -0.00010 0.00027 -0.00028 0.00009 -0.00016 0.00005 -0.00033 -0.00012 0.00025 0.00029 0.00043 0.00048 0.00115 -0.00096 0.00092 -0.00119 0.00008 0.00043 0.00006 0.00040 1.88602 1.94619 1.94912 3.05566 2.79334 1.81992 1.86105 3.22620 1.81985 1.81802 1.86119 2.78708 1.82121 1.82072 3.22556 1.81780 1.82011 1.82016 1.97534 1.97063 1.99262 1.88629 2.16674 2.14158 2.15506 2.21887 1.87055 2.15135 2.18071 1.88672 2.22548 1.86392 2.18982 2.22922 1.86410 2.18707 3.13845 3.12320 3.14050 3.16394 3.11221 3.20245 3.19635 3.12081 3.12499 3.19034 1.82203 -1.79446 -0.47608 2.19061 -1.85694 1.60961 2.10781 -0.70883 2.02643 -0.70877 -1.95496 1.59303 1.46921 -1.58097 -1.26338 1.96963 -1.33654 1.91686 1.45318 -1.57660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000809 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.581379e-09 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 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 0.998 1.0299 1.0314 1.617 1.4781 0.9631 0.9848 1.7073 0.963 0.962 0.9849 1.4748 0.9637 0.9635 1.707 0.9619 0.9632 0.9632 -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 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 113.1769 112.9034 114.1666 108.0805 124.1439 122.6923 123.4847 127.1286 107.1721 123.265 124.9434 108.1019 127.5195 106.7949 125.4605 127.727 106.8075 125.2974 -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 1 1 13 7 1 1 1 13 7 2 3 5 11 19 2 3 5 11 9 13 15 17 7 9 13 15 17 14 8 6 4 12 14 8 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.822 -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 = 0.0 178.9489 179.94 181.2771 178.3179 183.4867 183.1399 178.8081 179.0323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 104.4002 -102.8305 -27.2617 125.5076 -106.3856 92.2207 120.7878 -40.6059 116.0914 -40.6262 -112.0355 91.2468 84.1136 -90.5277 -72.4389 112.9198 -76.5828 109.8033 83.2581 -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) -0.0112788168 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.9541,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2644,.7489,.1758; 0.000000 1.001796 0.000000 1.039816 1.683909 0.000000 4.879893 5.581809 4.109737 0.000000 3.076616 3.735315 2.099775 2.360653 0.000000 4.777787 5.364487 5.462110 7.620272 6.668717 0.000000 2.479878 2.966997 3.035042 6.435662 4.612128 3.324901 0.000000 3.046070 3.604791 3.326978 6.452976 4.576822 3.754913 0.960452 0.000000 2.593113 1.592031 3.099617 6.811917 4.981734 6.555290 4.175384 4.825017 0.000000 3.178525 2.226738 3.749857 7.175047 5.565874 6.852334 4.845110 5.581310 0.960854 0.000000 3.091679 3.613571 3.742360 6.820056 5.237510 2.367321 0.986342 1.564514 4.811494 5.357980 0.000000 3.206647 2.246781 3.732888 7.617092 5.649165 6.802227 4.280864 4.885154 0.960732 1.541446 4.938604 0.000000 2.483711 3.008844 1.444787 3.313837 0.986309 6.533601 4.085154 4.082581 4.174923 4.847505 4.832870 4.771206 0.000000 3.069053 3.333977 2.079781 3.640660 1.570257 7.417226 4.819879 4.823699 4.182566 4.840819 5.629570 4.756771 0.960023 0.000000 4.415124 5.172754 3.576348 0.959640 1.672621 7.183540 5.765473 5.686092 6.476128 6.952356 6.204803 7.210058 2.658635 3.097399 0.000000 5.184158 5.963955 4.313481 1.538693 2.322620 7.690351 6.284269 6.072123 7.277479 7.808232 6.722771 7.962032 3.259020 3.640234 0.959789 0.000000 4.505409 5.036376 5.197927 7.755113 6.530595 0.959332 2.660127 3.042326 6.176575 6.567294 1.675706 6.314691 6.278820 7.132654 7.224780 7.710876 0.000000 5.236850 5.651935 5.987739 8.705929 7.420569 1.539629 3.267201 3.631301 6.633183 6.991801 2.331008 6.660490 7.110871 7.933185 8.168837 8.651450 0.959732 0.000000 1.042092 1.682896 1.723801 5.430777 3.579270 4.038787 1.438355 2.061560 3.138936 3.790285 2.106966 3.511452 3.003893 3.698363 4.854885 5.517430 3.633802 4.344719 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0123,.7331,-.3345;.1438,1.7227,-.3343;-.9439,.5006,.0645;-4.0613,-1.8313,-1.2523;-2.7224,-.5997,.2521;3.5428,-2.3269,-1.2429;1.8445,-.3936,.8625;1.6252,-.8962,1.6511;.3161,3.3053,-.3274;.4196,3.7717,-1.1611;2.5039,-.925,.3569;.8909,3.7425,.3063;-2.2026,.128,.668;-2.8185,.8254,.9046;-3.579,-1.8676,-.4234;-4.0228,-2.5199,.1232;3.6456,-1.8966,-.3917;4.5875,-1.7691,-.2592;.7567,.2365,.1636; 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0.000000 0.998043 0.000000 1.029894 1.692885 0.000000 5.089566 5.613031 4.300363 0.000000 3.147760 3.756837 2.179822 2.417651 0.000000 5.056755 5.656458 5.693995 8.472335 7.039367 0.000000 2.505450 3.020843 3.097258 6.989110 4.904606 3.374026 0.000000 3.159637 3.688374 3.536118 7.341136 5.147009 3.759780 0.962050 0.000000 2.614152 1.616976 3.159147 6.647538 4.992628 6.845389 4.277803 4.915391 0.000000 3.235372 2.294109 3.802950 6.866390 5.491744 7.219111 4.979604 5.700707 0.963742 0.000000 3.140466 3.666123 3.814025 7.444103 5.535558 2.419262 0.984891 1.575969 4.876778 5.461282 0.000000 3.298803 2.328877 3.815797 7.448850 5.672686 7.299925 4.576672 5.104234 0.963484 1.550934 5.217988 0.000000 2.507216 3.063660 1.478122 3.370291 0.984817 6.734649 4.230374 4.434115 4.306570 4.926310 4.970083 4.898901 0.000000 3.169947 3.543137 2.176912 3.750111 1.576030 7.524214 4.789674 4.868668 4.561817 5.233932 5.618061 5.017856 0.961935 0.000000 4.567682 5.199465 3.720896 0.963058 1.707280 7.835926 6.269877 6.546259 6.386939 6.725991 6.747165 7.153064 2.691980 3.124841 0.000000 5.229033 5.951324 4.395079 1.546349 2.398004 7.980133 6.653232 6.850814 7.229207 7.601076 7.072445 7.984984 3.339774 3.742771 0.963158 0.000000 4.553628 5.050491 5.278056 8.477837 6.853162 0.963017 2.691631 3.127530 6.145294 6.558015 1.706959 6.520592 6.428194 7.163728 7.832122 8.069253 0.000000 5.227856 5.593219 6.030986 9.358863 7.719850 1.546462 3.335782 3.742441 6.502765 6.863299 2.396130 6.793703 7.252876 7.962598 8.736679 9.003848 0.963183 0.000000 1.031441 1.691513 1.730412 5.799873 3.747953 4.275958 1.474821 2.166417 3.183718 3.872210 2.171225 3.690195 3.066242 3.695856 5.170538 5.704580 3.707968 4.390505 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.6382,-.1347;.0984,1.6277,-.2219;-.904,.3534,.2651;-4.5504,-1.342,-1.259;-2.8297,-.6675,.2996;3.83,-2.5551,-.9801;2.0312,-.4058,.8984;2.092,-.7223,1.8048;.2069,3.2271,-.4335;.1602,3.6536,-1.2965;2.7012,-.8876,.3608;.5701,3.872,.1833;-2.1891,-.1262,.8159;-2.6642,.285,1.5442;-3.9402,-1.6284,-.5712;-4.129,-2.5574,-.4008;3.8917,-1.6892,-.5632;4.7919,-1.3763,-.7029;.8183,.1924,.31; 1.3945534 0.6422045 0.4799892 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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -5.33523441e-02 2.11589285e-01 -4.75225852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000569447 0.000332463 -0.000056643 0.001537698 -0.000255324 -0.000382143 -0.000702540 0.001768127 -0.000769378 -0.000588720 -0.001882956 -0.003532328 0.000731128 -0.000871304 -0.000180323 0.001557742 -0.000441615 -0.003833387 -0.000443089 0.000236588 -0.000494164 0.001901086 0.000311477 0.002736353 0.002152965 -0.000658310 -0.000492606 -0.002964010 -0.000618928 -0.002450810 0.000500214 0.000938630 -0.000249856 -0.001640473 0.001642766 0.003109105 0.000482255 0.000612186 -0.000386622 -0.001175700 -0.002253319 0.002232602 -0.001900040 0.002098175 0.001256596 0.003740933 -0.001055991 0.001475459 -0.000898788 -0.002424589 0.002166000 -0.000485033 0.004021699 0.000567529 -0.001236180 -0.001499774 -0.000715384 0.004021699 0.001686619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209289046950 -459.209289652916 -0.000000605967 -459.209289656152 -0.000000003235 -459.209289659115 -0.000000002963 -459.209289659488 -0.000000000374 -459.209289659492 -0.000000000004 -459.209289659 6 4.577447560138e+02 -1.607887418547e+03 4.254749979036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3659.200S Tue Jul 18 19:12:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.685112 0.481779 0.505758 0.309033 0.483513 0.308748 -0.709077 0.298911 -0.599552 0.313623 0.478605 0.311760 -0.720353 0.306053 -0.609640 0.307201 -0.609569 0.307650 0.520669 1.00000 -19.31390 -19.29330 -19.27234 -19.27224 -19.27126 -19.27126 -1.21922 -1.18070 -1.16736 -1.16511 -1.15445 -1.15173 -0.73236 -0.73048 -0.70300 -0.68874 -0.68833 -0.68225 -0.68215 -0.59302 -0.56259 -0.56042 -0.53694 -0.52026 -0.51402 -0.48519 -0.46992 -0.46940 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00755 -0.00204 0.02363 0.02580 0.02978 0.03741 0.04286 0.05506 0.05797 0.06410 0.07947 0.09118 0.09537 0.10385 0.10852 0.11243 0.12769 0.13856 0.14983 0.15483 0.16069 0.17186 0.17660 0.18965 0.19741 0.20568 0.24505 0.35048 0.36026 0.36286 0.36841 0.37223 0.37976 0.38163 0.38406 0.44227 0.44431 0.46407 0.48918 0.51850 0.75380 0.78089 0.78326 0.78824 0.79351 0.82179 0.83717 0.83964 0.85277 0.86512 0.86562 0.86848 0.88512 0.89378 0.91446 0.92639 0.94697 0.95298 1.09586 1.09965 1.10438 1.12016 1.12028 1.14278 1.15359 1.15401 1.19634 1.21940 1.22522 1.24817 1.26065 1.26599 1.31643 1.32407 1.34787 1.36093 1.38150 1.39816 1.40750 1.45997 1.47608 1.49042 1.53186 1.56005 1.57464 1.59514 1.60153 1.79738 1.80469 1.82932 1.84346 1.84479 1.89366 1.89788 1.90281 1.93511 1.94769 1.96696 2.14697 2.15665 2.21135 2.21890 2.22736 2.23869 2.25966 2.26291 2.33027 2.33611 2.42187 2.42387 2.42522 2.55284 2.58158 2.58890 2.62101 2.62307 2.93158 2.93283 2.93320 2.97700 2.98369 2.99809 2.99987 3.00007 3.01326 3.01452 3.12137 3.13083 3.15436 3.16671 3.17602 3.18683 3.19869 3.53008 3.55044 3.55225 3.56960 3.57981 3.60193 3.70031 3.71695 3.71853 3.72592 3.73746 3.74460 3.75951 4.78012 4.79427 4.79520 4.80749 4.82286 4.86735 5.17344 5.17586 5.21535 5.21989 5.26928 5.46473 5.48098 5.48235 5.53813 5.54253 5.66684 5.74486 49.68520 49.71341 49.71702 49.74262 49.76963 49.78386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714887 0.514329 0.542687 0.311980 0.488146 0.311967 -0.739728 0.308842 -0.624758 0.318600 0.487861 0.317900 -0.743928 0.309792 -0.623048 0.309441 -0.623012 0.309421 0.538395 1.00000 9.33599692e-03 1.94666024e-01 -1.57213568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0237 0.4948 -0.3996 0.6364 19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280 23.0787 1.8483 -24.9270 1.2460 0.1031 1.2280 -1.7890 55.9711 6.6924 11.2080 -107.0106 -45.4072 -4.1952 4.4606 -26.2302 -0.2615 -345.1061 -180.9401 -101.2638 9.2704 7.9220 81.3365 -17.0519 15.2424 -14.7841 -131.1991 -190.3658 -87.7249 115.7949 -19.0732 -15.9630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 5.906E-9 6.347E-6 0.4841939,16.8464254,-17.3306193,-2.4593976,-4.7029555,-1.1034326 C01 [X(H13O6)] -0.2223145 -0.0129653 -0.1144827 0.000000049 0.000000014 0.000007086 0.000005177 -0.000002177 -0.000006621 -0.000006275 0.000014852 -0.000009618 -0.000007756 0.000001992 0.000001110 -0.000000271 -0.000004863 -0.000008270 0.000003004 -0.000000348 -0.000002663 -0.000003765 -0.000000192 -0.000006976 0.000002957 0.000000382 0.000001591 -0.000015748 0.000002720 0.000008036 0.000007889 -0.000001260 -0.000004529 0.000009294 0.000010602 -0.000001833 0.000002682 -0.000000678 0.000000754 0.000001453 -0.000004214 0.000010184 0.000000287 -0.000002096 0.000001849 0.000010715 0.000001855 0.000002296 0.000000580 -0.000001276 -0.000000308 -0.000010572 -0.000004517 0.000015440 0.000003097 0.000004267 -0.000008062 -0.000002799 -0.000015061 0.000000537 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8172,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF83 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8171,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; Optimization basicity/ CONF83 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/gas/CONF83/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 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 0.998 1.0299 1.0314 1.617 1.4781 0.9631 0.9848 1.7073 0.963 0.962 0.9849 1.4748 0.9637 0.9635 1.707 0.9619 0.9632 0.9632 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 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 113.1769 112.9034 114.1666 108.0805 124.1439 122.6923 123.4847 127.1286 107.1721 123.265 124.9434 108.1019 127.5195 106.7949 125.4605 127.727 106.8075 125.2974 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 1 1 13 7 1 1 1 13 7 1 2 3 5 11 19 2 3 5 11 19 9 13 15 17 7 9 13 15 17 7 14 8 6 4 12 14 8 6 4 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.822 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 178.9489 179.94 181.2771 178.3179 183.4867 183.1399 178.8081 179.0323 182.7925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 16 104.4002 -102.8305 -27.2617 125.5076 -106.3856 92.2207 120.7878 -40.6059 116.0914 -40.6262 -112.0355 91.2468 84.1136 -90.5277 -72.4389 112.9198 -76.5828 109.8033 83.2581 -90.3557 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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00190 0.00550 0.01100 0.01236 0.01373 0.01488 0.01519 0.01709 0.01933 0.01982 0.02051 0.02080 0.02173 0.02324 0.02464 0.02503 0.02755 0.02919 0.03055 0.03189 0.03711 0.04448 0.07339 0.07899 0.09284 0.09347 0.10330 0.10356 0.10360 0.35347 0.36231 0.42742 0.46360 0.46423 0.53387 0.53515 0.53519 0.53828 0.54020 0.54026 0.54111 0.54155 Angle between quadratic step and forces= 72.98 degrees. 1 2 0.00102635 0.00000096 0.00000067 0.00000013 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 1.88603 1.94622 1.94914 3.05564 2.79325 1.81992 1.86103 3.22629 1.81984 1.81801 1.86117 2.78701 1.82121 1.82072 3.22569 1.81779 1.82011 1.82015 1.97531 1.97054 1.99258 1.88636 2.16672 2.14139 2.15521 2.21881 1.87051 2.15138 2.18067 1.88673 2.22564 1.86392 2.18970 2.22926 1.86414 2.18685 3.13849 3.12325 3.14055 3.16388 3.11223 3.20245 3.19639 3.12079 3.12470 3.19033 1.82213 -1.79473 -0.47581 2.19052 -1.85678 1.60955 2.10814 -0.70871 2.02618 -0.70906 -1.95539 1.59256 1.46806 -1.58001 -1.26430 1.97082 -1.33662 1.91643 1.45313 -1.57701 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00008 -0.00005 0.00011 0.00032 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00017 -0.00000 -0.00001 -0.00024 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00004 -0.00009 0.00065 -0.00037 0.00023 0.00006 -0.00012 0.00010 -0.00001 -0.00062 0.00004 0.00055 -0.00054 -0.00004 0.00071 -0.00005 -0.00008 0.00008 -0.00012 0.00006 0.00006 -0.00006 0.00022 0.00040 -0.00007 -0.00127 0.00007 -0.00125 0.00009 -0.00040 -0.00007 -0.00037 -0.00004 0.00134 0.00143 0.00130 0.00139 0.00047 -0.00159 -0.00045 -0.00251 0.00116 0.00153 0.00097 0.00133 -0.00000 -0.00008 -0.00005 0.00011 0.00032 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00017 -0.00000 -0.00001 -0.00024 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00004 -0.00009 0.00065 -0.00037 0.00023 0.00006 -0.00012 0.00010 -0.00001 -0.00062 0.00004 0.00055 -0.00054 -0.00004 0.00071 -0.00005 -0.00008 0.00008 -0.00012 0.00006 0.00006 -0.00006 0.00022 0.00040 -0.00007 -0.00127 0.00007 -0.00125 0.00009 -0.00040 -0.00007 -0.00037 -0.00004 0.00134 0.00143 0.00130 0.00139 0.00047 -0.00159 -0.00045 -0.00251 0.00116 0.00153 0.00097 0.00133 1.88602 1.94614 1.94909 3.05575 2.79356 1.81992 1.86105 3.22627 1.81985 1.81802 1.86120 2.78718 1.82121 1.82072 3.22544 1.81780 1.82010 1.82016 1.97531 1.97058 1.99252 1.88632 2.16663 2.14203 2.15484 2.21904 1.87057 2.15126 2.18077 1.88673 2.22502 1.86396 2.19025 2.22872 1.86411 2.18757 3.13844 3.12317 3.14063 3.16376 3.11230 3.20251 3.19634 3.12101 3.12510 3.19026 1.82086 -1.79466 -0.47705 2.19061 -1.85718 1.60948 2.10778 -0.70875 2.02751 -0.70763 -1.95409 1.59395 1.46853 -1.58159 -1.26475 1.96831 -1.33546 1.91796 1.45410 -1.57567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.003227 0.001027 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.708283e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4692386348 19 19 19 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) -0.0108636645 0.000000 0.998043 0.000000 1.029894 1.692885 0.000000 5.089566 5.613031 4.300363 0.000000 3.147760 3.756837 2.179822 2.417651 0.000000 5.056755 5.656458 5.693995 8.472335 7.039367 0.000000 2.505450 3.020843 3.097258 6.989110 4.904606 3.374026 0.000000 3.159637 3.688374 3.536118 7.341136 5.147009 3.759780 0.962050 0.000000 2.614152 1.616976 3.159147 6.647538 4.992628 6.845389 4.277803 4.915391 0.000000 3.235372 2.294109 3.802950 6.866390 5.491744 7.219111 4.979604 5.700707 0.963742 0.000000 3.140466 3.666123 3.814025 7.444103 5.535558 2.419262 0.984891 1.575969 4.876778 5.461282 0.000000 3.298803 2.328877 3.815797 7.448850 5.672686 7.299925 4.576672 5.104234 0.963484 1.550934 5.217988 0.000000 2.507216 3.063660 1.478122 3.370291 0.984817 6.734649 4.230374 4.434115 4.306570 4.926310 4.970083 4.898901 0.000000 3.169947 3.543137 2.176912 3.750111 1.576030 7.524214 4.789674 4.868668 4.561817 5.233932 5.618061 5.017856 0.961935 0.000000 4.567682 5.199465 3.720896 0.963058 1.707280 7.835926 6.269877 6.546259 6.386939 6.725991 6.747165 7.153064 2.691980 3.124841 0.000000 5.229033 5.951324 4.395079 1.546349 2.398004 7.980133 6.653232 6.850814 7.229207 7.601076 7.072445 7.984984 3.339774 3.742771 0.963158 0.000000 4.553628 5.050491 5.278056 8.477837 6.853162 0.963017 2.691631 3.127530 6.145294 6.558015 1.706959 6.520592 6.428194 7.163728 7.832122 8.069253 0.000000 5.227856 5.593219 6.030986 9.358863 7.719850 1.546462 3.335782 3.742441 6.502765 6.863299 2.396130 6.793703 7.252876 7.962598 8.736679 9.003848 0.963183 0.000000 1.031441 1.691513 1.730412 5.799873 3.747953 4.275958 1.474821 2.166417 3.183718 3.872210 2.171225 3.690195 3.066242 3.695856 5.170538 5.704580 3.707968 4.390505 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.6382,-.1347;.0984,1.6277,-.2219;-.904,.3534,.2651;-4.5504,-1.342,-1.259;-2.8297,-.6675,.2996;3.83,-2.5551,-.9801;2.0312,-.4058,.8984;2.092,-.7223,1.8048;.2069,3.2271,-.4335;.1602,3.6536,-1.2965;2.7012,-.8876,.3608;.5701,3.872,.1833;-2.1891,-.1262,.8159;-2.6642,.285,1.5442;-3.9402,-1.6284,-.5712;-4.129,-2.5574,-.4008;3.8917,-1.6892,-.5632;4.7919,-1.3763,-.7029;.8183,.1924,.31; 1.3945534 0.6422045 0.4799892 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289659495 -459.209289659 1 4.577447555990e+02 -1.607887435422e+03 4.254750151929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.27D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 25 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.60D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.864 0.503 49.587 -0.009 0.244 43.589 55.745 0.928 55.581 0.388 0.488 52.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1000.100S Tue Jul 18 19:14:50 2023 -19.31390 -19.29330 -19.27234 -19.27224 -19.27126 -19.27126 -1.21922 -1.18070 -1.16736 -1.16511 -1.15445 -1.15173 -0.73236 -0.73048 -0.70300 -0.68874 -0.68833 -0.68225 -0.68215 -0.59302 -0.56259 -0.56042 -0.53694 -0.52026 -0.51402 -0.48519 -0.46992 -0.46940 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00755 -0.00204 0.02363 0.02580 0.02978 0.03741 0.04286 0.05506 0.05797 0.06410 0.07947 0.09118 0.09537 0.10385 0.10852 0.11243 0.12769 0.13856 0.14983 0.15483 0.16069 0.17186 0.17660 0.18965 0.19741 0.20568 0.24505 0.35048 0.36026 0.36286 0.36841 0.37223 0.37976 0.38163 0.38406 0.44227 0.44431 0.46407 0.48918 0.51850 0.75380 0.78089 0.78326 0.78824 0.79351 0.82179 0.83717 0.83964 0.85277 0.86512 0.86562 0.86848 0.88512 0.89378 0.91446 0.92639 0.94697 0.95298 1.09586 1.09965 1.10438 1.12016 1.12028 1.14278 1.15359 1.15401 1.19634 1.21940 1.22522 1.24817 1.26065 1.26599 1.31643 1.32407 1.34787 1.36093 1.38150 1.39816 1.40750 1.45997 1.47608 1.49042 1.53186 1.56005 1.57464 1.59514 1.60153 1.79738 1.80469 1.82932 1.84346 1.84479 1.89366 1.89788 1.90281 1.93511 1.94769 1.96696 2.14697 2.15665 2.21135 2.21890 2.22736 2.23869 2.25966 2.26291 2.33027 2.33611 2.42187 2.42387 2.42522 2.55284 2.58158 2.58890 2.62101 2.62307 2.93158 2.93283 2.93320 2.97700 2.98369 2.99809 2.99987 3.00007 3.01326 3.01452 3.12137 3.13083 3.15436 3.16671 3.17602 3.18683 3.19869 3.53008 3.55044 3.55225 3.56960 3.57981 3.60193 3.70031 3.71695 3.71853 3.72592 3.73746 3.74460 3.75951 4.78012 4.79427 4.79520 4.80749 4.82286 4.86735 5.17344 5.17586 5.21535 5.21989 5.26928 5.46473 5.48098 5.48235 5.53813 5.54253 5.66684 5.74486 49.68520 49.71341 49.71702 49.74262 49.76963 49.78386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714887 0.514328 0.542687 0.311980 0.488146 0.311966 -0.739728 0.308842 -0.624758 0.318600 0.487861 0.317900 -0.743928 0.309792 -0.623048 0.309441 -0.623012 0.309421 0.538395 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880524 0.056974 0.011742 0.054010 -0.001627 -0.001624 1.00000 9.33598882e-03 1.94665984e-01 -1.57213629e-01 5.28641099e+01 5.02743404e-01 4.95869138e+01 -8.62113040e-03 2.44331542e-01 4.35892952e+01 -1.5178 -0.8495 -0.0013 -0.0003 0.0003 0.9771 14.6627 18.1123 34.2741 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 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6621 18.1098 34.2740 48.9884 62.3207 67.3101 73.4305 92.5133 96.8019 107.4498 180.5038 185.4010 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8172,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8171,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF83 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4692386348 19 19 19 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) -0.0108636645 0.000000 0.998043 0.000000 1.029894 1.692885 0.000000 5.089566 5.613031 4.300363 0.000000 3.147760 3.756837 2.179822 2.417651 0.000000 5.056755 5.656458 5.693995 8.472335 7.039367 0.000000 2.505450 3.020843 3.097258 6.989110 4.904606 3.374026 0.000000 3.159637 3.688374 3.536118 7.341136 5.147009 3.759780 0.962050 0.000000 2.614152 1.616976 3.159147 6.647538 4.992628 6.845389 4.277803 4.915391 0.000000 3.235372 2.294109 3.802950 6.866390 5.491744 7.219111 4.979604 5.700707 0.963742 0.000000 3.140466 3.666123 3.814025 7.444103 5.535558 2.419262 0.984891 1.575969 4.876778 5.461282 0.000000 3.298803 2.328877 3.815797 7.448850 5.672686 7.299925 4.576672 5.104234 0.963484 1.550934 5.217988 0.000000 2.507216 3.063660 1.478122 3.370291 0.984817 6.734649 4.230374 4.434115 4.306570 4.926310 4.970083 4.898901 0.000000 3.169947 3.543137 2.176912 3.750111 1.576030 7.524214 4.789674 4.868668 4.561817 5.233932 5.618061 5.017856 0.961935 0.000000 4.567682 5.199465 3.720896 0.963058 1.707280 7.835926 6.269877 6.546259 6.386939 6.725991 6.747165 7.153064 2.691980 3.124841 0.000000 5.229033 5.951324 4.395079 1.546349 2.398004 7.980133 6.653232 6.850814 7.229207 7.601076 7.072445 7.984984 3.339774 3.742771 0.963158 0.000000 4.553628 5.050491 5.278056 8.477837 6.853162 0.963017 2.691631 3.127530 6.145294 6.558015 1.706959 6.520592 6.428194 7.163728 7.832122 8.069253 0.000000 5.227856 5.593219 6.030986 9.358863 7.719850 1.546462 3.335782 3.742441 6.502765 6.863299 2.396130 6.793703 7.252876 7.962598 8.736679 9.003848 0.963183 0.000000 1.031441 1.691513 1.730412 5.799873 3.747953 4.275958 1.474821 2.166417 3.183718 3.872210 2.171225 3.690195 3.066242 3.695856 5.170538 5.704580 3.707968 4.390505 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.6382,-.1347;.0984,1.6277,-.2219;-.904,.3534,.2651;-4.5504,-1.342,-1.259;-2.8297,-.6675,.2996;3.83,-2.5551,-.9801;2.0312,-.4058,.8984;2.092,-.7223,1.8048;.2069,3.2271,-.4335;.1602,3.6536,-1.2965;2.7012,-.8876,.3608;.5701,3.872,.1833;-2.1891,-.1262,.8159;-2.6642,.285,1.5442;-3.9402,-1.6284,-.5712;-4.129,-2.5574,-.4008;3.8917,-1.6892,-.5632;4.7919,-1.3763,-.7029;.8183,.1924,.31; 1.3945534 0.6422045 0.4799892 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289659486 -459.209289659 1 4.577447563621e+02 -1.607887435567e+03 4.254750145754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.600S Tue Jul 18 19:14:53 2023 -19.31390 -19.29330 -19.27234 -19.27224 -19.27126 -19.27126 -1.21922 -1.18070 -1.16736 -1.16511 -1.15445 -1.15173 -0.73236 -0.73048 -0.70300 -0.68874 -0.68833 -0.68225 -0.68215 -0.59302 -0.56259 -0.56042 -0.53694 -0.52026 -0.51402 -0.48519 -0.46992 -0.46940 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00755 -0.00204 0.02363 0.02580 0.02978 0.03741 0.04286 0.05506 0.05797 0.06410 0.07947 0.09118 0.09537 0.10385 0.10852 0.11243 0.12769 0.13856 0.14983 0.15483 0.16069 0.17186 0.17660 0.18965 0.19741 0.20568 0.24505 0.35048 0.36026 0.36286 0.36841 0.37223 0.37976 0.38163 0.38406 0.44227 0.44431 0.46407 0.48918 0.51850 0.75380 0.78089 0.78326 0.78824 0.79351 0.82179 0.83717 0.83964 0.85277 0.86512 0.86562 0.86848 0.88512 0.89378 0.91446 0.92639 0.94697 0.95298 1.09586 1.09965 1.10438 1.12016 1.12028 1.14278 1.15359 1.15401 1.19634 1.21940 1.22522 1.24817 1.26065 1.26599 1.31643 1.32407 1.34787 1.36093 1.38150 1.39816 1.40750 1.45997 1.47608 1.49042 1.53186 1.56005 1.57464 1.59514 1.60153 1.79738 1.80469 1.82932 1.84346 1.84479 1.89366 1.89788 1.90281 1.93511 1.94769 1.96696 2.14697 2.15665 2.21135 2.21890 2.22736 2.23869 2.25966 2.26291 2.33027 2.33611 2.42187 2.42387 2.42522 2.55284 2.58158 2.58890 2.62101 2.62307 2.93158 2.93283 2.93320 2.97700 2.98369 2.99809 2.99987 3.00007 3.01326 3.01452 3.12137 3.13083 3.15436 3.16671 3.17602 3.18683 3.19869 3.53008 3.55044 3.55225 3.56960 3.57981 3.60193 3.70031 3.71695 3.71853 3.72592 3.73746 3.74460 3.75951 4.78012 4.79427 4.79520 4.80749 4.82286 4.86735 5.17344 5.17586 5.21535 5.21989 5.26928 5.46473 5.48098 5.48235 5.53813 5.54253 5.66684 5.74486 49.68520 49.71341 49.71702 49.74262 49.76963 49.78386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714887 0.514329 0.542687 0.311980 0.488146 0.311967 -0.739728 0.308842 -0.624758 0.318600 0.487861 0.317900 -0.743928 0.309792 -0.623048 0.309441 -0.623012 0.309421 0.538395 1.00000 0.0237 0.4948 -0.3996 0.6364 19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280 23.0787 1.8483 -24.9270 1.2460 0.1031 1.2280 -1.7889 55.9711 6.6924 11.2080 -107.0106 -45.4072 -4.1952 4.4606 -26.2302 -0.2615 -345.1061 -180.9401 -101.2638 9.2704 7.9219 81.3365 -17.0519 15.2424 -14.7841 -131.1991 -190.3658 -87.7249 115.7948 -19.0732 -15.9630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.268e-09 Dipole=-0.2223143,-0.0129652,-0.1144827 Quadrupole=0.4841941,16.8464259,-17.33062,-2.459397,-4.7029552,-1.1034327 PG=C01 [X(H13O6)] 0 -0.6439837083 -0.0497963933 -0.0220262667 0 -1.6354432106 -0.0345316382 0.0913940618 0 -0.2082157447 -0.9113706934 0.3364115539 0 1.4533362769 -4.4779977216 -1.3989657096 0 0.9601878324 -2.7476521619 0.2158859538 0 1.9744871597 3.9757560221 -1.6061076415 0 0.4080246198 2.0996377677 0.719924635 0 0.8935002021 2.2254302659 1.5409178056 0 -3.2480683894 -0.0612363414 0.2068898373 0 -3.8334254887 -0.1796388769 -0.5495074166 0 0.7129729052 2.7806405672 0.0770772807 0 -3.784896386 0.2774229799 0.931753914 0 0.4805462621 -2.1290784285 0.8135266512 0 0.2660265062 -2.6019316537 1.6232859055 0 1.8184911286 -3.817150122 -0.8011169519 0 2.7754518194 -3.9248890286 -0.8182097286 0 1.2078073204 3.9879608207 -1.0234803554 0 0.7972314937 4.8537159906 -1.1215458817 0 -0.1897320744 0.8185525594 0.2996827776 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8171,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF83 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4692386348 19 19 19 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) -0.0108636645 0.000000 0.998043 0.000000 1.029894 1.692885 0.000000 5.089566 5.613031 4.300363 0.000000 3.147760 3.756837 2.179822 2.417651 0.000000 5.056755 5.656458 5.693995 8.472335 7.039367 0.000000 2.505450 3.020843 3.097258 6.989110 4.904606 3.374026 0.000000 3.159637 3.688374 3.536118 7.341136 5.147009 3.759780 0.962050 0.000000 2.614152 1.616976 3.159147 6.647538 4.992628 6.845389 4.277803 4.915391 0.000000 3.235372 2.294109 3.802950 6.866390 5.491744 7.219111 4.979604 5.700707 0.963742 0.000000 3.140466 3.666123 3.814025 7.444103 5.535558 2.419262 0.984891 1.575969 4.876778 5.461282 0.000000 3.298803 2.328877 3.815797 7.448850 5.672686 7.299925 4.576672 5.104234 0.963484 1.550934 5.217988 0.000000 2.507216 3.063660 1.478122 3.370291 0.984817 6.734649 4.230374 4.434115 4.306570 4.926310 4.970083 4.898901 0.000000 3.169947 3.543137 2.176912 3.750111 1.576030 7.524214 4.789674 4.868668 4.561817 5.233932 5.618061 5.017856 0.961935 0.000000 4.567682 5.199465 3.720896 0.963058 1.707280 7.835926 6.269877 6.546259 6.386939 6.725991 6.747165 7.153064 2.691980 3.124841 0.000000 5.229033 5.951324 4.395079 1.546349 2.398004 7.980133 6.653232 6.850814 7.229207 7.601076 7.072445 7.984984 3.339774 3.742771 0.963158 0.000000 4.553628 5.050491 5.278056 8.477837 6.853162 0.963017 2.691631 3.127530 6.145294 6.558015 1.706959 6.520592 6.428194 7.163728 7.832122 8.069253 0.000000 5.227856 5.593219 6.030986 9.358863 7.719850 1.546462 3.335782 3.742441 6.502765 6.863299 2.396130 6.793703 7.252876 7.962598 8.736679 9.003848 0.963183 0.000000 1.031441 1.691513 1.730412 5.799873 3.747953 4.275958 1.474821 2.166417 3.183718 3.872210 2.171225 3.690195 3.066242 3.695856 5.170538 5.704580 3.707968 4.390505 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.6382,-.1347;.0984,1.6277,-.2219;-.904,.3534,.2651;-4.5504,-1.342,-1.259;-2.8297,-.6675,.2996;3.83,-2.5551,-.9801;2.0312,-.4058,.8984;2.092,-.7223,1.8048;.2069,3.2271,-.4335;.1602,3.6536,-1.2965;2.7012,-.8876,.3608;.5701,3.872,.1833;-2.1891,-.1262,.8159;-2.6642,.285,1.5442;-3.9402,-1.6284,-.5712;-4.129,-2.5574,-.4008;3.8917,-1.6892,-.5632;4.7919,-1.3763,-.7029;.8183,.1924,.31; 1.3945534 0.6422045 0.4799892 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289659486 -459.209289659 1 4.577447563621e+02 -1.607887435567e+03 4.254750145754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT162.600S Tue Jul 18 19:15:16 2023 -19.31390 -19.29330 -19.27234 -19.27224 -19.27126 -19.27126 -1.21922 -1.18070 -1.16736 -1.16511 -1.15445 -1.15173 -0.73236 -0.73048 -0.70300 -0.68874 -0.68833 -0.68225 -0.68215 -0.59302 -0.56259 -0.56042 -0.53694 -0.52026 -0.51402 -0.48519 -0.46992 -0.46940 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00755 -0.00204 0.02363 0.02580 0.02978 0.03741 0.04286 0.05506 0.05797 0.06410 0.07947 0.09118 0.09537 0.10385 0.10852 0.11243 0.12769 0.13856 0.14983 0.15483 0.16069 0.17186 0.17660 0.18965 0.19741 0.20568 0.24505 0.35048 0.36026 0.36286 0.36841 0.37223 0.37976 0.38163 0.38406 0.44227 0.44431 0.46407 0.48918 0.51850 0.75380 0.78089 0.78326 0.78824 0.79351 0.82179 0.83717 0.83964 0.85277 0.86512 0.86562 0.86848 0.88512 0.89378 0.91446 0.92639 0.94697 0.95298 1.09586 1.09965 1.10438 1.12016 1.12028 1.14278 1.15359 1.15401 1.19634 1.21940 1.22522 1.24817 1.26065 1.26599 1.31643 1.32407 1.34787 1.36093 1.38150 1.39816 1.40750 1.45997 1.47608 1.49042 1.53186 1.56005 1.57464 1.59514 1.60153 1.79738 1.80469 1.82932 1.84346 1.84479 1.89366 1.89788 1.90281 1.93511 1.94769 1.96696 2.14697 2.15665 2.21135 2.21890 2.22736 2.23869 2.25966 2.26291 2.33027 2.33611 2.42187 2.42387 2.42522 2.55284 2.58158 2.58890 2.62101 2.62307 2.93158 2.93283 2.93320 2.97700 2.98369 2.99809 2.99987 3.00007 3.01326 3.01452 3.12137 3.13083 3.15436 3.16671 3.17602 3.18683 3.19869 3.53008 3.55044 3.55225 3.56960 3.57981 3.60193 3.70031 3.71695 3.71853 3.72592 3.73746 3.74460 3.75951 4.78012 4.79427 4.79520 4.80749 4.82286 4.86735 5.17344 5.17586 5.21535 5.21989 5.26928 5.46473 5.48098 5.48235 5.53813 5.54253 5.66684 5.74486 49.68520 49.71341 49.71702 49.74262 49.76963 49.78386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714887 0.514329 0.542687 0.311980 0.488146 0.311967 -0.739728 0.308842 -0.624758 0.318600 0.487861 0.317900 -0.743928 0.309792 -0.623048 0.309441 -0.623012 0.309421 0.538395 1.00000 0.0237 0.4948 -0.3996 0.6364 19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280 23.0787 1.8483 -24.9270 1.2460 0.1031 1.2280 -1.7889 55.9711 6.6924 11.2080 -107.0106 -45.4072 -4.1952 4.4606 -26.2302 -0.2615 -345.1061 -180.9401 -101.2638 9.2704 7.9219 81.3365 -17.0519 15.2424 -14.7841 -131.1991 -190.3658 -87.7249 115.7948 -19.0732 -15.9630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.268e-09 Dipole=-0.2223143,-0.0129652,-0.1144827 Quadrupole=0.4841941,16.8464259,-17.33062,-2.459397,-4.7029552,-1.1034327 PG=C01 [X(H13O6)] 0 -0.6439837083 -0.0497963933 -0.0220262667 0 -1.6354432106 -0.0345316382 0.0913940618 0 -0.2082157447 -0.9113706934 0.3364115539 0 1.4533362769 -4.4779977216 -1.3989657096 0 0.9601878324 -2.7476521619 0.2158859538 0 1.9744871597 3.9757560221 -1.6061076415 0 0.4080246198 2.0996377677 0.719924635 0 0.8935002021 2.2254302659 1.5409178056 0 -3.2480683894 -0.0612363414 0.2068898373 0 -3.8334254887 -0.1796388769 -0.5495074166 0 0.7129729052 2.7806405672 0.0770772807 0 -3.784896386 0.2774229799 0.931753914 0 0.4805462621 -2.1290784285 0.8135266512 0 0.2660265062 -2.6019316537 1.6232859055 0 1.8184911286 -3.817150122 -0.8011169519 0 2.7754518194 -3.9248890286 -0.8182097286 0 1.2078073204 3.9879608207 -1.0234803554 0 0.7972314937 4.8537159906 -1.1215458817 0 -0.1897320744 0.8185525594 0.2996827776 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.644,-.0498,-.022;-1.6354,-.0345,.0914;-.2082,-.9114,.3364;1.4533,-4.478,-1.399;.9602,-2.7477,.2159;1.9745,3.9758,-1.6061;.408,2.0996,.7199;.8935,2.2254,1.5409;-3.2481,-.0612,.2069;-3.8334,-.1796,-.5495;.713,2.7806,.0771;-3.7849,.2774,.9318;.4805,-2.1291,.8135;.266,-2.6019,1.6233;1.8185,-3.8171,-.8011;2.7755,-3.9249,-.8182;1.2078,3.988,-1.0235;.7972,4.8537,-1.1215;-.1897,.8186,.2997; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF83 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 265.4692386348 19 19 19 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) -0.0108636645 0.000000 0.998043 0.000000 1.029894 1.692885 0.000000 5.089566 5.613031 4.300363 0.000000 3.147760 3.756837 2.179822 2.417651 0.000000 5.056755 5.656458 5.693995 8.472335 7.039367 0.000000 2.505450 3.020843 3.097258 6.989110 4.904606 3.374026 0.000000 3.159637 3.688374 3.536118 7.341136 5.147009 3.759780 0.962050 0.000000 2.614152 1.616976 3.159147 6.647538 4.992628 6.845389 4.277803 4.915391 0.000000 3.235372 2.294109 3.802950 6.866390 5.491744 7.219111 4.979604 5.700707 0.963742 0.000000 3.140466 3.666123 3.814025 7.444103 5.535558 2.419262 0.984891 1.575969 4.876778 5.461282 0.000000 3.298803 2.328877 3.815797 7.448850 5.672686 7.299925 4.576672 5.104234 0.963484 1.550934 5.217988 0.000000 2.507216 3.063660 1.478122 3.370291 0.984817 6.734649 4.230374 4.434115 4.306570 4.926310 4.970083 4.898901 0.000000 3.169947 3.543137 2.176912 3.750111 1.576030 7.524214 4.789674 4.868668 4.561817 5.233932 5.618061 5.017856 0.961935 0.000000 4.567682 5.199465 3.720896 0.963058 1.707280 7.835926 6.269877 6.546259 6.386939 6.725991 6.747165 7.153064 2.691980 3.124841 0.000000 5.229033 5.951324 4.395079 1.546349 2.398004 7.980133 6.653232 6.850814 7.229207 7.601076 7.072445 7.984984 3.339774 3.742771 0.963158 0.000000 4.553628 5.050491 5.278056 8.477837 6.853162 0.963017 2.691631 3.127530 6.145294 6.558015 1.706959 6.520592 6.428194 7.163728 7.832122 8.069253 0.000000 5.227856 5.593219 6.030986 9.358863 7.719850 1.546462 3.335782 3.742441 6.502765 6.863299 2.396130 6.793703 7.252876 7.962598 8.736679 9.003848 0.963183 0.000000 1.031441 1.691513 1.730412 5.799873 3.747953 4.275958 1.474821 2.166417 3.183718 3.872210 2.171225 3.690195 3.066242 3.695856 5.170538 5.704580 3.707968 4.390505 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.6382,-.1347;.0984,1.6277,-.2219;-.904,.3534,.2651;-4.5504,-1.342,-1.259;-2.8297,-.6675,.2996;3.83,-2.5551,-.9801;2.0312,-.4058,.8984;2.092,-.7223,1.8048;.2069,3.2271,-.4335;.1602,3.6536,-1.2965;2.7012,-.8876,.3608;.5701,3.872,.1833;-2.1891,-.1262,.8159;-2.6642,.285,1.5442;-3.9402,-1.6284,-.5712;-4.129,-2.5574,-.4008;3.8917,-1.6892,-.5632;4.7919,-1.3763,-.7029;.8183,.1924,.31; 1.3945534 0.6422045 0.4799892 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= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949848701 -459.227383058879 -0.012433210178 -459.227428123173 -0.000045064294 -459.227459612915 -0.000031489742 -459.227467745672 -0.000008132756 -459.227467840790 -0.000000095118 -459.227467870076 -0.000000029286 -459.227467870547 -0.000000000471 -459.227467870549 -0.000000000002 -459.227467871 9 4.577003331244e+02 -1.607860429113e+03 4.254742531481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT339.300S Tue Jul 18 19:15:59 2023 -19.31498 -19.29342 -19.27222 -19.27214 -19.27213 -19.27206 -1.21972 -1.18000 -1.16699 -1.16448 -1.15381 -1.15129 -0.73262 -0.73077 -0.70211 -0.68868 -0.68827 -0.68098 -0.68091 -0.59361 -0.56300 -0.56077 -0.53790 -0.52078 -0.51572 -0.48646 -0.47179 -0.47118 -0.46474 -0.46466 -0.12613 -0.10561 -0.10524 -0.07796 -0.06574 -0.03373 -0.02404 -0.01990 -0.01766 -0.01372 -0.00857 -0.00289 0.02225 0.02464 0.02918 0.03625 0.04058 0.05229 0.05541 0.06224 0.07822 0.08984 0.09247 0.09975 0.10633 0.10845 0.12295 0.13323 0.14533 0.14637 0.15589 0.16583 0.17236 0.18391 0.19112 0.20037 0.23927 0.33610 0.34369 0.34855 0.35019 0.35411 0.36393 0.36662 0.36714 0.41567 0.42080 0.43400 0.45653 0.46192 0.47541 0.49188 0.49458 0.49842 0.50031 0.51193 0.53700 0.53744 0.57434 0.58389 0.60260 0.60958 0.61560 0.62083 0.63505 0.64746 0.65489 0.66179 0.67479 0.68112 0.72121 0.73257 0.74469 0.77055 0.77988 0.80421 0.80697 0.81432 0.82689 0.83405 0.84451 0.86369 0.86691 0.87320 0.88043 0.88425 0.89954 0.90612 0.90982 0.96011 0.96668 0.97374 0.98449 0.98788 0.99793 1.01023 1.01454 1.02520 1.03401 1.03785 1.05059 1.05551 1.06414 1.06776 1.07378 1.09630 1.12768 1.14233 1.15842 1.18327 1.20594 1.22482 1.22770 1.24663 1.25837 1.27752 1.31126 1.33213 1.34355 1.35095 1.36002 1.38370 1.39606 1.41205 1.41579 1.45562 1.47165 1.49007 1.50885 1.51726 1.54826 1.58123 1.60613 1.61486 1.62410 1.76236 1.78130 1.80620 2.06645 2.08309 2.08964 2.13483 2.15780 2.55065 2.55188 2.55395 2.59586 2.59786 2.60957 2.63390 2.64392 2.66526 2.73151 2.75497 2.78381 2.86041 2.90242 2.91159 2.91326 2.96506 2.97804 3.03049 3.04002 3.07806 3.09434 3.10642 3.11120 3.11295 3.13113 3.14504 3.14950 3.16408 3.17877 3.19070 3.20445 3.20733 3.21074 3.23527 3.25190 3.27399 3.28067 3.36054 3.36351 3.37974 3.43850 3.44745 3.53791 3.55263 3.55590 3.65302 3.65730 3.70444 3.78920 3.81181 3.81241 3.82377 3.83661 3.85764 3.87341 3.87508 3.88176 3.90349 3.94838 4.01995 4.03219 4.07631 4.08120 4.09945 4.14828 4.15952 4.23587 4.25047 4.42647 4.44245 4.44442 4.49042 4.52376 4.56893 4.62750 4.64960 4.64985 4.76652 4.77447 4.77907 4.79340 4.84769 4.84885 4.86560 4.89733 4.91295 4.96726 4.97742 4.98263 5.00947 5.05696 5.06168 5.07443 5.08931 5.09372 5.09548 5.09684 5.11623 5.15563 5.16792 5.19805 5.22358 5.26920 5.30260 5.31244 5.31801 5.32415 5.33006 5.33153 5.36578 5.37662 5.39420 5.42565 5.43826 5.44249 5.44541 5.44555 5.46205 5.55326 5.55460 5.61663 5.63022 5.64051 5.64216 5.66855 5.68093 5.71386 5.74706 6.54587 6.60409 6.77264 6.80269 6.82389 6.85678 6.87895 6.88033 6.88063 6.88138 6.89782 6.94220 6.96440 14.17725 14.18823 14.18885 14.19294 14.20064 14.20793 14.21093 14.21351 14.22015 14.22553 14.25307 14.25911 14.30696 14.33833 14.34367 14.36028 14.37321 14.41816 14.51545 14.53366 14.53499 14.54897 14.55253 14.68599 14.74501 14.92574 14.92888 14.93180 14.95513 14.95540 49.78810 49.83558 49.83756 49.84915 49.89683 49.92961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.747069 0.506002 0.567488 0.253628 0.453008 0.253421 -0.656036 0.239829 -0.496431 0.254999 0.454341 0.254628 -0.654750 0.239176 -0.497547 0.251795 -0.497526 0.251848 0.569196 1.00000 0.0283 0.5271 -0.3926 0.6578 18.7137 -2.0500 -28.1821 1.2393 0.1302 1.1591 22.5532 1.7894 -24.3426 1.2393 0.1302 1.1591 -1.2236 54.6882 6.7439 10.6213 -103.6228 -43.8774 -4.2253 4.6137 -25.3771 -0.0724 -377.4994 -192.6063 -101.3450 9.4785 8.2751 79.1314 -16.1765 15.2331 -15.0235 -138.9557 -192.3890 -88.4111 111.8181 -18.7655 -15.8364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274679 RMSD=3.347e-09 Dipole=-0.2343134,-0.0120563,-0.1092458 Quadrupole=0.4756094,16.4624204,-16.9380298,-2.4136951,-4.5649148,-1.0509047 PG=C01 [X(H13O6)] 0 -0.6439837083 -0.0497963933 -0.0220262667 0 -1.6354432106 -0.0345316382 0.0913940618 0 -0.2082157447 -0.9113706934 0.3364115539 0 1.4533362769 -4.4779977216 -1.3989657096 0 0.9601878324 -2.7476521619 0.2158859538 0 1.9744871597 3.9757560221 -1.6061076415 0 0.4080246198 2.0996377677 0.719924635 0 0.8935002021 2.2254302659 1.5409178056 0 -3.2480683894 -0.0612363414 0.2068898373 0 -3.8334254887 -0.1796388769 -0.5495074166 0 0.7129729052 2.7806405672 0.0770772807 0 -3.784896386 0.2774229799 0.931753914 0 0.4805462621 -2.1290784285 0.8135266512 0 0.2660265062 -2.6019316537 1.6232859055 0 1.8184911286 -3.817150122 -0.8011169519 0 2.7754518194 -3.9248890286 -0.8182097286 0 1.2078073204 3.9879608207 -1.0234803554 0 0.7972314937 4.8537159906 -1.1215458817 0 -0.1897320744 0.8185525594 0.2996827776