Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF80 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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187978/Gau-3531.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187978/" 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/ CONF80 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 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.04 1.0411 1.0021 1.4436 1.4392 0.9595 0.9601 0.9608 0.9605 0.9863 0.9604 0.9863 1.676 1.6796 0.9603 0.9598 0.961 1.5904 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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 112.3992 111.5419 111.0747 117.5937 119.957 106.8319 116.4802 119.351 107.482 123.9799 106.4342 120.179 125.8262 106.6361 122.0281 106.6891 121.3404 118.9265 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 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 8 6 10 6 5 8 6 10 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4778 181.9237 179.2492 178.5452 181.2385 180.8801 186.6154 180.8274 181.2254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -12.7849 121.0418 112.656 -113.5173 -105.0984 122.1982 129.5684 -3.135 103.7129 -119.5568 -22.79 113.9402 -27.9362 124.693 108.5486 -98.8222 89.206 -128.5328 -46.6767 95.5844 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 320 216 270.8105772172 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= 5.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 24 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00095 0.00139 0.00215 0.00228 0.00231 0.00277 0.00505 0.00528 0.00607 0.00862 0.01209 0.01652 0.01760 0.01826 0.02223 0.02334 0.02695 0.02898 0.03455 0.03637 0.04814 0.06011 0.06259 0.07842 0.11149 0.11669 0.13058 0.13394 0.13781 0.14106 0.15487 0.15679 0.15941 0.16042 0.16087 0.16125 0.16429 0.39238 0.41264 0.46559 0.50163 0.50213 0.55165 0.55284 0.55368 0.55405 0.55440 0.55554 0.55607 0.56469 -2.26132694e-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 1.94576 1.94974 1.88603 2.79340 2.78324 1.81991 1.82038 1.82063 1.81793 1.86143 1.81837 1.85969 3.22385 3.23984 1.82064 1.82015 1.82130 3.05426 1.99611 1.98155 1.97564 2.16741 2.13693 1.88652 2.12061 2.20254 1.89000 2.20546 1.86025 2.16565 2.22893 1.86419 2.18858 1.87065 2.21579 2.14913 3.12244 3.11987 3.16099 3.13356 3.15044 3.20477 3.19930 3.12727 3.17104 3.20193 -0.55734 2.09746 1.76375 -1.86464 -1.91845 1.64649 2.04310 -0.67514 1.60555 -1.89915 -0.73484 2.04365 -1.25131 1.95710 1.47070 -1.60408 1.52544 -1.99244 -1.23882 1.52648 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00019 0.00015 -0.00000 -0.00001 -0.00001 -0.00007 -0.00000 0.00007 0.00012 0.00007 0.00025 -0.00006 0.00029 0.00002 0.00003 -0.00011 -0.00001 0.00023 -0.00010 0.00009 0.00006 0.00003 0.00008 0.00001 0.00000 0.00003 0.00008 -0.00001 -0.00001 0.00004 0.00002 0.00024 -0.00016 0.00008 -0.00014 0.00048 0.00010 0.00072 0.00068 -0.00034 0.00042 -0.00060 0.00001 0.00051 -0.00020 0.00030 0.00073 -0.00017 0.00127 0.00037 0.00000 0.00036 -0.00086 -0.00051 0.00001 -0.00000 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00013 -0.00009 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00001 -0.00009 0.00005 -0.00000 0.00008 0.00002 -0.00003 -0.00017 0.00001 0.00008 -0.00007 -0.00001 0.00009 -0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00001 -0.00010 -0.00007 0.00008 -0.00001 -0.00005 -0.00008 -0.00020 -0.00006 -0.00018 0.00025 0.00008 0.00024 0.00008 0.00020 -0.00009 0.00019 -0.00011 0.00037 0.00008 0.00021 -0.00008 0.00045 0.00017 0.00027 -0.00000 -0.00001 -0.00003 0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00006 0.00007 -0.00000 -0.00001 -0.00000 -0.00015 0.00000 0.00008 0.00013 -0.00001 0.00029 -0.00007 0.00037 0.00003 -0.00000 -0.00028 0.00000 0.00030 -0.00017 0.00008 0.00014 0.00002 0.00007 -0.00004 0.00003 0.00004 0.00004 -0.00006 -0.00000 -0.00006 -0.00005 0.00031 -0.00017 0.00003 -0.00022 0.00029 0.00003 0.00054 0.00093 -0.00026 0.00066 -0.00053 0.00021 0.00042 -0.00002 0.00019 0.00110 -0.00009 0.00148 0.00028 0.00045 0.00053 -0.00059 -0.00051 1.94575 1.94972 1.88604 2.79334 2.78326 1.81989 1.82038 1.82063 1.81794 1.86143 1.81836 1.85968 3.22391 3.23991 1.82064 1.82014 1.82130 3.05411 1.99611 1.98163 1.97578 2.16740 2.13722 1.88645 2.12098 2.20257 1.89000 2.20518 1.86025 2.16595 2.22876 1.86427 2.18873 1.87068 2.21587 2.14908 3.12247 3.11991 3.16102 3.13350 3.15044 3.20471 3.19925 3.12758 3.17087 3.20196 -0.55756 2.09775 1.76378 -1.86410 -1.91752 1.64623 2.04376 -0.67567 1.60576 -1.89873 -0.73486 2.04384 -1.25021 1.95701 1.47218 -1.60380 1.52590 -1.99191 -1.23941 1.52597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001433 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085584e-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 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0297 1.0318 0.998 1.4782 1.4728 0.9631 0.9633 0.9634 0.962 0.985 0.9622 0.9841 1.706 1.7145 0.9634 0.9632 0.9638 1.6162 -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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3687 113.5345 113.1959 124.1835 122.437 108.0896 121.5018 126.1961 108.2891 126.3636 106.5844 124.0828 127.7081 106.8102 125.3965 107.1806 126.9556 123.136 -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 7 9 1 1 1 7 9 2 3 11 12 19 2 3 11 12 9 7 15 13 17 9 7 15 13 8 6 10 6 5 8 6 10 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9024 -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 = 0.0 178.7556 181.1111 179.5395 180.5072 183.62 183.3063 179.1795 181.6872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 -31.9331 120.1756 101.0554 -106.8359 -109.9193 94.3368 117.0611 -38.6829 91.9911 -108.8133 -42.1033 117.0923 -71.6948 112.1335 84.2647 -91.907 87.4014 -114.1586 -70.9793 -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) -0.0113015873 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:.0351,.2394,-.6355;-.676,-.4918,-.4326;.9035,.1149,-.0748;4.7045,-.8179,-1.193;-4.7933,-.7333,.2324;-.7946,3.1546,.41;2.1048,.0084,.7106;2.0942,-.5913,1.4608;-1.6114,-1.5471,-.1236;-1.7155,-2.2346,-.7862;2.9764,-.1083,.264;-2.5114,-1.3143,.2057;-4.0305,-.9006,.7908;-4.3656,-1.3069,1.5939;4.5069,-.3756,-.3647;5.2404,.2177,-.1883;-.9799,2.6084,-.3584;-.9939,3.1967,-1.1182;-.3407,1.1609,-.5178; 0.000000 1.040011 0.000000 1.041136 1.729393 0.000000 4.819907 5.443709 4.070399 0.000000 5.001326 4.177653 5.767752 9.604518 0.000000 3.206245 3.744428 3.515489 6.970697 5.580055 0.000000 2.479689 3.047905 1.439197 3.326369 6.954307 4.289046 0.000000 3.053576 3.356866 2.067472 3.729324 6.997597 4.845745 0.960496 0.000000 2.482913 1.443633 3.014812 6.447108 3.303618 4.801944 4.114039 4.141864 0.000000 3.034514 2.059823 3.589580 6.587000 3.572728 5.596681 4.676073 4.718342 0.960403 0.000000 3.095369 3.737972 2.112285 2.369069 7.794890 4.988898 0.986312 1.563330 4.823719 5.257179 0.000000 3.099496 2.110171 3.712531 7.366987 2.354815 4.791727 4.828452 4.828002 0.986338 1.569832 5.619122 0.000000 4.456843 3.593950 5.111203 8.957787 0.960086 5.202030 6.202761 6.168938 2.665776 3.102509 7.071213 1.679556 0.000000 5.169862 4.287639 5.706882 9.501132 1.538077 5.835956 6.661494 6.500596 3.254728 3.680790 7.557109 2.316199 0.960326 0.000000 4.521992 5.184652 3.648212 0.959528 9.326234 6.416299 2.659691 3.033244 6.234104 6.507834 1.676045 7.103808 8.631233 9.133696 0.000000 5.224486 5.963788 4.339633 1.539201 10.087448 6.738306 3.268622 3.643205 7.075706 7.399713 2.331623 7.911607 9.389284 9.888130 0.959761 0.000000 2.592144 3.116002 3.137725 6.689416 5.104723 0.960786 4.173524 4.795579 4.209836 4.917230 4.839493 4.248731 4.789610 5.532073 6.245752 6.666061 0.000000 3.168118 3.765102 3.766440 6.970900 5.630633 1.541735 4.807437 5.525936 4.886108 5.489037 5.347606 4.940085 5.445463 6.245434 6.602074 6.971729 0.961002 0.000000 1.002077 1.688524 1.684765 5.461252 4.896559 2.245448 2.969479 3.593582 3.017179 3.673056 3.636706 3.370781 4.424577 5.171914 5.087597 5.669824 1.590406 2.220683 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:.0954,.3145,-.5922;-.6724,-.3851,-.5408;.9125,.0509,-.0034;4.7177,-.9862,-1.0102;-4.8334,-.4216,-.1704;-.6232,3.1067,.8104;2.0464,-.2502,.8303;1.9455,-.9466,1.4841;-1.6911,-1.4035,-.4451;-1.7907,-1.9823,-1.205;2.9385,-.3655,.4257;-2.5959,-1.1551,-.1412;-4.1238,-.7196,.4036;-4.5395,-1.2091,1.1176;4.49,-.6511,-.1404;5.2446,-.1424,.1643;-.7873,2.688,-.0387;-.7109,3.3762,-.7051;-.2297,1.235,-.366; 2.2244281 0.5828562 0.4891731 -19.30518 -19.29620 -19.27994 -19.27636 -19.27632 -19.27478 -1.21468 -1.18565 -1.17615 -1.17204 -1.16151 -1.15641 -0.72541 -0.72344 -0.70627 -0.69437 -0.69122 -0.68999 -0.68753 -0.59812 -0.56816 -0.56378 -0.53922 -0.52419 -0.51008 -0.48981 -0.47772 -0.47417 -0.47125 -0.46932 -0.12756 -0.10866 -0.10615 -0.07831 -0.06546 -0.03401 -0.02357 -0.02204 -0.01963 -0.01747 -0.00676 -0.00381 0.02035 0.02407 0.03345 0.04038 0.04302 0.05275 0.06172 0.07006 0.07795 0.08591 0.09610 0.09647 0.11614 0.12559 0.12883 0.13658 0.14268 0.15851 0.16500 0.18497 0.19648 0.20004 0.20273 0.21621 0.24874 0.34453 0.35486 0.36394 0.36467 0.37064 0.37813 0.37921 0.38052 0.41842 0.44822 0.47400 0.49560 0.51087 0.74347 0.77844 0.78086 0.79076 0.79557 0.80712 0.81914 0.83715 0.84275 0.86752 0.87208 0.87592 0.88011 0.89439 0.91505 0.92194 0.93285 0.97175 1.06349 1.07634 1.10968 1.11500 1.11839 1.13003 1.15295 1.15821 1.17134 1.19083 1.21249 1.23570 1.25799 1.26306 1.27753 1.30331 1.31331 1.32696 1.39907 1.42186 1.43736 1.47124 1.47794 1.50817 1.53247 1.56088 1.57513 1.58680 1.62593 1.78647 1.80556 1.82958 1.83929 1.84472 1.88776 1.90678 1.92759 1.95012 1.95406 1.96499 2.08332 2.10248 2.17312 2.17354 2.20086 2.24091 2.25359 2.26560 2.32912 2.35619 2.41774 2.42655 2.43408 2.55710 2.57314 2.59409 2.62411 2.65352 2.96759 2.97307 2.97877 2.98250 2.99119 3.00556 3.00756 3.01754 3.08542 3.10149 3.11804 3.14047 3.15038 3.16334 3.16664 3.17658 3.19229 3.51370 3.52941 3.54140 3.54717 3.56750 3.59758 3.70288 3.71753 3.71895 3.72575 3.73958 3.75867 3.76982 4.78373 4.79713 4.81540 4.81620 4.82040 4.90247 5.15330 5.17350 5.21547 5.22745 5.29331 5.46510 5.48068 5.48758 5.53758 5.54183 5.68744 5.77024 49.69169 49.70616 49.71629 49.74977 49.76624 49.78196 1-A. -0.5658 0.9020 -0.5786 1.2118 30.9032 -15.7530 -30.5405 3.2849 -2.6182 1.1764 36.0333 -10.6229 -25.4104 3.2849 -2.6182 1.1764 20.7969 61.5033 2.8288 -19.0232 -49.7855 -11.7088 -2.2213 -6.1031 -5.7270 7.7217 129.7765 -194.6385 -83.9838 131.9966 -151.5102 -17.2320 6.3996 -10.4291 0.4241 -344.4482 -232.1011 -46.6067 1.7448 -3.4298 -1.3775 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; 0.000000 1.029652 0.000000 1.031759 1.732449 0.000000 5.037337 5.633851 4.264552 0.000000 5.231784 4.367383 5.816604 9.778859 0.000000 3.297889 3.822581 3.697611 7.380778 5.887293 0.000000 2.503683 3.098768 1.472828 3.372146 6.885418 4.598636 0.000000 3.159765 3.548811 2.164904 3.758330 6.871023 5.102246 0.962008 0.000000 2.506831 1.478206 3.067876 6.624222 3.365784 4.918421 4.232643 4.457957 0.000000 3.108567 2.144169 3.705091 6.852497 3.723767 5.663808 4.856851 5.130147 0.962239 0.000000 3.133917 3.795183 2.166982 2.418192 7.777767 5.269683 0.985027 1.576138 4.936810 5.442494 0.000000 3.202175 2.207196 3.739789 7.463869 2.413651 5.065796 4.843847 4.942002 0.984104 1.577558 5.639425 0.000000 4.657003 3.756893 5.135683 8.975582 0.963303 5.719858 6.116306 6.046842 2.698280 3.148047 7.000647 1.714451 0.000000 5.328624 4.431612 5.673871 9.323985 1.544660 6.466822 6.488269 6.283164 3.331084 3.741503 7.372719 2.391409 0.963442 0.000000 4.541170 5.236933 3.700911 0.963052 9.377883 6.609003 2.690861 3.126749 6.352266 6.702871 1.705987 7.144468 8.596002 8.966858 0.000000 5.213467 5.994787 4.382728 1.546516 10.139505 6.898992 3.337146 3.748396 7.188238 7.574894 2.396177 7.962018 9.379876 9.764498 0.963181 0.000000 2.613163 3.166501 3.187211 6.897042 5.697615 0.963435 4.288386 4.909371 4.324976 4.981165 4.908283 4.607229 5.492646 6.298328 6.201955 6.566045 0.000000 3.228078 3.812353 3.858699 7.242291 6.337809 1.551020 4.961867 5.671078 4.953915 5.491724 5.459977 5.289708 6.211571 7.065207 6.579301 6.881646 0.963791 0.000000 0.998046 1.696159 1.694641 5.673941 5.257866 2.326535 3.026161 3.684083 3.070526 3.729063 3.680988 3.579311 4.820031 5.563747 5.074034 5.617692 1.616247 2.290009 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:.1132,.4843,-.5298;-.7268,-.0965,-.6606;.8486,.0457,.0459;4.7156,-1.5471,-.7881;-4.9265,-.5062,.4657;-.514,3.36,.9578;1.9485,-.5222,.844;1.825,-1.132,1.5777;-1.8841,-.9869,-.8911;-2.0653,-1.3615,-1.7587;2.8495,-.6677,.4737;-2.7167,-1.0053,-.3668;-4.1398,-1.0484,.5883;-4.4061,-1.8016,1.1267;4.4235,-.8927,-.1448;5.207,-.4066,.1335;-.426,2.9667,.0826;-.2828,3.688,-.5404;-.0897,1.4234,-.2598; 1.8238581 0.5803750 0.4772088 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. 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= 6.47D-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 -2.22604891e-01 3.54884725e-01 -2.27629670e-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 -0.000289816 0.000576887 0.000155375 0.001441149 0.001535372 -0.000243348 -0.001525778 0.000485983 -0.001140143 0.000961225 -0.002277055 -0.003161188 -0.002970405 0.001271443 -0.001914572 -0.000075819 0.002101241 0.003062461 0.000167728 0.000316753 -0.000364678 0.000277833 -0.001296893 0.002967376 0.000183632 0.000345082 0.000209339 -0.000339914 -0.002873416 -0.001383131 0.001112085 -0.000132301 -0.000019730 -0.000939690 -0.000283773 0.000443692 0.002990730 0.000046222 -0.000696448 -0.001346954 -0.001152203 0.003351396 -0.002910275 0.000259213 0.001266799 0.003264205 0.002208460 0.001024750 0.000313510 -0.002111222 -0.000461192 -0.000779019 0.002374493 -0.002715302 0.000465573 -0.001394287 -0.000381457 0.003351396 0.001610003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209366683709 -459.209367356924 -0.000000673216 -459.209367354405 0.000000002519 -459.209367367496 -0.000000013091 -459.209367367671 -0.000000000175 -459.209367367704 -0.000000000033 -459.209367368 6 4.577451267688e+02 -1.609321252409e+03 4.261793725838e+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) PT3328.400S Tue Jul 18 19:12:00 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 -0.710640 0.516313 0.526516 0.309490 0.307185 0.310507 -0.711659 0.299452 -0.716221 0.306624 0.478384 0.476846 -0.605139 0.306358 -0.610391 0.307752 -0.597500 0.311664 0.494462 1.00000 -19.31347 -19.29326 -19.27537 -19.27183 -19.27175 -19.27121 -1.21875 -1.18069 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70296 -0.68942 -0.68836 -0.68457 -0.68174 -0.59275 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46969 -0.46666 -0.46329 -0.12486 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03026 0.03830 0.04623 0.05415 0.06237 0.07004 0.07997 0.08756 0.09193 0.09955 0.10599 0.10967 0.12513 0.13250 0.15262 0.15534 0.15969 0.17649 0.18582 0.19230 0.19871 0.20574 0.23690 0.35146 0.35876 0.36232 0.36698 0.37669 0.37906 0.38129 0.38199 0.43092 0.45936 0.46549 0.49106 0.50276 0.74288 0.77491 0.78473 0.79026 0.80139 0.82152 0.83326 0.83971 0.85007 0.86637 0.86908 0.87136 0.88619 0.89298 0.91569 0.92470 0.93221 0.96018 1.10033 1.10215 1.10572 1.11762 1.12074 1.14653 1.15243 1.15475 1.19403 1.19657 1.22637 1.24081 1.26339 1.26379 1.30108 1.32793 1.33161 1.36117 1.39080 1.39864 1.40079 1.46503 1.48010 1.49241 1.52937 1.55942 1.58083 1.59045 1.60450 1.80720 1.82537 1.83240 1.83929 1.84476 1.86644 1.89859 1.91257 1.93746 1.95247 1.96166 2.13779 2.14783 2.20630 2.21935 2.23032 2.23527 2.24788 2.26311 2.32308 2.33681 2.41786 2.42449 2.42618 2.54823 2.56885 2.58799 2.62128 2.63424 2.93254 2.93661 2.94892 2.97670 2.98322 2.99199 3.00044 3.00151 3.01244 3.02126 3.11875 3.13259 3.15292 3.17052 3.17172 3.18438 3.19450 3.53090 3.54466 3.55232 3.57771 3.57913 3.59461 3.70011 3.71483 3.71969 3.72950 3.73632 3.74383 3.75424 4.77963 4.79506 4.79906 4.80629 4.82299 4.86531 5.16225 5.17611 5.21317 5.22168 5.26814 5.46457 5.47596 5.48250 5.53710 5.54250 5.67113 5.74701 49.68604 49.70945 49.71659 49.74397 49.76839 49.78275 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 -0.717623 0.544410 0.539737 0.312243 0.309964 0.317798 -0.738957 0.309136 -0.743966 0.311194 0.487136 0.484314 -0.617720 0.308100 -0.623375 0.309675 -0.623395 0.317606 0.513720 1.00000 -2.30047246e-01 2.61000668e-01 2.42045533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5847 0.6634 0.6152 1.0773 30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694 33.5792 -7.0375 -26.5417 -0.5064 -3.3684 0.9694 25.6106 72.4803 -0.5405 -11.2256 -76.6841 9.8772 -7.5182 -7.9152 4.2367 9.5776 145.6310 -173.0539 -101.0717 10.6492 -194.5803 -12.4130 1.5902 14.6188 8.6057 -269.8646 -262.5049 -55.2893 -0.9529 -38.6139 7.3263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2093674 6.457E-9 6.194E-6 24.2435223,-5.5669462,-18.6765761,2.1358722,-5.3718204,-3.1235337 C01 [X(H13O6)] -0.2484216 0.2843285 0.1925438 -0.000000461 0.000001613 0.000009929 0.000000466 0.000000208 0.000007851 -0.000011339 -0.000005130 -0.000001720 -0.000007139 0.000000286 0.000001559 0.000002834 0.000001467 -0.000006611 0.000000475 -0.000000773 -0.000001092 0.000003436 0.000007461 -0.000008819 -0.000003805 -0.000003457 -0.000000045 0.000018734 0.000009454 -0.000016313 -0.000011437 -0.000006492 0.000008761 0.000012065 -0.000006643 0.000000045 -0.000007638 0.000001336 -0.000002969 0.000003844 -0.000006676 0.000008369 -0.000001908 0.000002335 -0.000000128 0.000004179 0.000006280 0.000004605 -0.000002290 -0.000003074 -0.000001436 0.000002631 -0.000006200 -0.000000636 -0.000000217 -0.000000514 0.000001643 -0.000002428 0.000008518 -0.000002992 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF80 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; Optimization basicity/ CONF80 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/CONF80/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 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0297 1.0318 0.998 1.4782 1.4728 0.9631 0.9633 0.9634 0.962 0.985 0.9622 0.9841 1.706 1.7145 0.9634 0.9632 0.9638 1.6162 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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3687 113.5345 113.1959 124.1835 122.437 108.0896 121.5018 126.1961 108.2891 126.3636 106.5844 124.0828 127.7081 106.8102 125.3965 107.1806 126.9556 123.136 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 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 8 6 10 6 5 8 6 10 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9024 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 178.7556 181.1111 179.5395 180.5072 183.62 183.3063 179.1795 181.6872 183.4573 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -31.9331 120.1756 101.0554 -106.8359 -109.9193 94.3368 117.0611 -38.6829 91.9911 -108.8133 -42.1033 117.0923 -71.6948 112.1335 84.2647 -91.907 87.4014 -114.1586 -70.9793 87.4607 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. 0.00028 0.00034 0.00042 0.00055 0.00068 0.00107 0.00114 0.00169 0.00191 0.00198 0.00517 0.00892 0.01220 0.01362 0.01555 0.01636 0.01700 0.01900 0.02056 0.02086 0.02118 0.02160 0.02376 0.02447 0.02619 0.02746 0.02952 0.03075 0.03185 0.03726 0.04443 0.07407 0.07897 0.09271 0.09332 0.10262 0.10301 0.10364 0.35332 0.36250 0.42751 0.46334 0.46614 0.53376 0.53415 0.53516 0.53834 0.53915 0.54020 0.54043 0.54130 Angle between quadratic step and forces= 68.80 degrees. 1 2 3 0.00114010 0.00000108 0.00000000 0.00000087 0.00000016 0.00000016 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 1.94576 1.94974 1.88603 2.79340 2.78324 1.81991 1.82038 1.82063 1.81793 1.86143 1.81837 1.85969 3.22385 3.23984 1.82064 1.82015 1.82130 3.05426 1.99611 1.98155 1.97564 2.16741 2.13693 1.88652 2.12061 2.20254 1.89000 2.20546 1.86025 2.16565 2.22893 1.86419 2.18858 1.87065 2.21579 2.14913 3.12244 3.11987 3.16099 3.13356 3.15044 3.20477 3.19930 3.12727 3.17104 3.20193 -0.55734 2.09746 1.76375 -1.86464 -1.91845 1.64649 2.04310 -0.67514 1.60555 -1.89915 -0.73484 2.04365 -1.25131 1.95710 1.47070 -1.60408 1.52544 -1.99244 -1.23882 1.52648 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00004 -0.00000 0.00012 -0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00033 -0.00009 -0.00001 -0.00001 -0.00000 -0.00039 0.00002 0.00009 0.00012 -0.00053 0.00041 -0.00008 0.00085 -0.00009 -0.00003 -0.00087 0.00001 0.00063 -0.00043 0.00004 0.00046 0.00002 -0.00006 0.00006 0.00002 -0.00010 0.00002 -0.00034 -0.00001 -0.00021 -0.00017 0.00039 -0.00025 -0.00003 0.00142 0.00090 0.00162 0.00110 0.00161 -0.00054 0.00138 -0.00077 0.00056 0.00059 0.00033 0.00036 0.00207 0.00062 0.00137 -0.00008 0.00191 0.00120 0.00001 -0.00070 -0.00005 -0.00004 0.00004 -0.00000 0.00012 -0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00033 -0.00009 -0.00001 -0.00001 -0.00000 -0.00039 0.00002 0.00009 0.00012 -0.00053 0.00041 -0.00008 0.00085 -0.00010 -0.00003 -0.00087 0.00001 0.00063 -0.00043 0.00004 0.00046 0.00002 -0.00006 0.00006 0.00002 -0.00010 0.00002 -0.00034 -0.00001 -0.00021 -0.00017 0.00039 -0.00025 -0.00003 0.00142 0.00090 0.00162 0.00110 0.00161 -0.00054 0.00138 -0.00077 0.00056 0.00059 0.00033 0.00036 0.00207 0.00062 0.00137 -0.00008 0.00191 0.00120 0.00001 -0.00070 1.94571 1.94970 1.88607 2.79340 2.78337 1.81990 1.82038 1.82063 1.81794 1.86146 1.81836 1.85970 3.22352 3.23975 1.82064 1.82014 1.82130 3.05387 1.99614 1.98164 1.97576 2.16688 2.13734 1.88644 2.12145 2.20244 1.88997 2.20459 1.86026 2.16629 2.22849 1.86423 2.18904 1.87067 2.21573 2.14918 3.12246 3.11978 3.16101 3.13322 3.15043 3.20456 3.19912 3.12766 3.17079 3.20190 -0.55592 2.09836 1.76537 -1.86354 -1.91684 1.64595 2.04448 -0.67592 1.60611 -1.89856 -0.73452 2.04400 -1.24924 1.95772 1.47207 -1.60416 1.52735 -1.99124 -1.23881 1.52577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003843 0.001140 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.499428e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1982595700 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) -0.0108738816 0.000000 1.029652 0.000000 1.031759 1.732449 0.000000 5.037337 5.633851 4.264552 0.000000 5.231784 4.367383 5.816604 9.778859 0.000000 3.297889 3.822581 3.697611 7.380778 5.887293 0.000000 2.503683 3.098768 1.472828 3.372146 6.885418 4.598636 0.000000 3.159765 3.548811 2.164904 3.758330 6.871023 5.102246 0.962008 0.000000 2.506831 1.478206 3.067876 6.624222 3.365784 4.918421 4.232643 4.457957 0.000000 3.108567 2.144169 3.705091 6.852497 3.723767 5.663808 4.856851 5.130147 0.962239 0.000000 3.133917 3.795183 2.166982 2.418192 7.777767 5.269683 0.985027 1.576138 4.936810 5.442494 0.000000 3.202175 2.207196 3.739789 7.463869 2.413651 5.065796 4.843847 4.942002 0.984104 1.577558 5.639425 0.000000 4.657003 3.756893 5.135683 8.975582 0.963303 5.719858 6.116306 6.046842 2.698280 3.148047 7.000647 1.714451 0.000000 5.328624 4.431612 5.673871 9.323985 1.544660 6.466822 6.488269 6.283164 3.331084 3.741503 7.372719 2.391409 0.963442 0.000000 4.541170 5.236933 3.700911 0.963052 9.377883 6.609003 2.690861 3.126749 6.352266 6.702871 1.705987 7.144468 8.596002 8.966858 0.000000 5.213467 5.994787 4.382728 1.546516 10.139505 6.898992 3.337146 3.748396 7.188238 7.574894 2.396177 7.962018 9.379876 9.764498 0.963181 0.000000 2.613163 3.166501 3.187211 6.897042 5.697615 0.963435 4.288386 4.909371 4.324976 4.981165 4.908283 4.607229 5.492646 6.298328 6.201955 6.566045 0.000000 3.228078 3.812353 3.858699 7.242291 6.337809 1.551020 4.961867 5.671078 4.953915 5.491724 5.459977 5.289708 6.211571 7.065207 6.579301 6.881646 0.963791 0.000000 0.998046 1.696159 1.694641 5.673941 5.257866 2.326535 3.026161 3.684083 3.070526 3.729063 3.680988 3.579311 4.820031 5.563747 5.074034 5.617692 1.616247 2.290009 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:.1132,.4843,-.5298;-.7268,-.0965,-.6606;.8486,.0457,.0459;4.7156,-1.5471,-.7881;-4.9265,-.5062,.4657;-.514,3.36,.9578;1.9485,-.5222,.844;1.825,-1.132,1.5777;-1.8841,-.9869,-.8911;-2.0653,-1.3615,-1.7587;2.8495,-.6677,.4737;-2.7167,-1.0053,-.3668;-4.1398,-1.0484,.5883;-4.4061,-1.8016,1.1267;4.4235,-.8927,-.1448;5.207,-.4066,.1335;-.426,2.9667,.0826;-.2828,3.688,-.5404;-.0897,1.4234,-.2598; 1.8238581 0.5803750 0.4772088 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= 6.47D-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 -459.209367367704 -459.209367368 1 4.577451265600e+02 -1.609321267653e+03 4.261793880374e+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= 2.22D+01 1.45D+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= 7.42D-01 1.76D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.32D-03 1.04D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.92D-05 6.38D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-08 2.60D-05. 29 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.39D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.16D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 317 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.899 -0.323 47.720 -1.017 0.419 43.394 57.268 -0.094 54.264 -1.387 0.220 52.521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1011S Tue Jul 18 19:14:08 2023 -19.31347 -19.29326 -19.27537 -19.27183 -19.27175 -19.27121 -1.21875 -1.18069 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70296 -0.68942 -0.68836 -0.68457 -0.68174 -0.59275 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46969 -0.46666 -0.46329 -0.12486 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03026 0.03830 0.04623 0.05415 0.06237 0.07004 0.07997 0.08756 0.09193 0.09955 0.10599 0.10967 0.12513 0.13250 0.15262 0.15534 0.15969 0.17649 0.18582 0.19230 0.19871 0.20574 0.23690 0.35146 0.35876 0.36232 0.36698 0.37669 0.37906 0.38129 0.38199 0.43092 0.45936 0.46549 0.49106 0.50276 0.74288 0.77491 0.78473 0.79026 0.80139 0.82152 0.83326 0.83971 0.85007 0.86637 0.86908 0.87136 0.88619 0.89298 0.91569 0.92470 0.93221 0.96018 1.10033 1.10215 1.10572 1.11762 1.12074 1.14653 1.15243 1.15475 1.19403 1.19657 1.22637 1.24081 1.26339 1.26379 1.30108 1.32793 1.33161 1.36117 1.39080 1.39864 1.40079 1.46503 1.48010 1.49241 1.52937 1.55942 1.58083 1.59045 1.60450 1.80720 1.82537 1.83240 1.83929 1.84476 1.86644 1.89859 1.91257 1.93746 1.95247 1.96166 2.13779 2.14783 2.20630 2.21935 2.23032 2.23527 2.24788 2.26311 2.32308 2.33681 2.41786 2.42449 2.42618 2.54823 2.56885 2.58799 2.62128 2.63424 2.93255 2.93661 2.94892 2.97670 2.98322 2.99199 3.00044 3.00151 3.01244 3.02126 3.11875 3.13259 3.15292 3.17052 3.17172 3.18438 3.19450 3.53090 3.54466 3.55232 3.57771 3.57913 3.59461 3.70011 3.71483 3.71969 3.72950 3.73632 3.74383 3.75424 4.77963 4.79506 4.79906 4.80629 4.82299 4.86531 5.16225 5.17611 5.21317 5.22168 5.26814 5.46457 5.47596 5.48250 5.53710 5.54250 5.67113 5.74701 49.68604 49.70945 49.71659 49.74397 49.76839 49.78275 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 -0.717623 0.544410 0.539737 0.312243 0.309964 0.317798 -0.738957 0.309136 -0.743966 0.311194 0.487136 0.484314 -0.617720 0.308100 -0.623374 0.309675 -0.623395 0.317606 0.513720 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880245 0.057316 0.051542 0.000344 -0.001457 0.012009 1.00000 -2.30047100e-01 2.61000761e-01 2.42045599e-01 5.48989131e+01 -3.22998956e-01 4.77197849e+01 -1.01746749e+00 4.18826646e-01 4.33943197e+01 -2.7786 -0.0007 0.0002 0.0003 0.5989 1.2375 12.6295 18.3822 30.8261 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 12.6289 18.3797 30.8259 45.8285 61.5253 67.4216 84.7651 100.7526 104.0694 120.6494 184.2576 211.3584 215.4961 224.1025 231.7640 235.2857 242.4693 279.8286 289.5610 291.4394 348.6562 380.7237 398.1377 517.8200 538.4749 755.0423 825.4257 834.3822 938.0218 1083.5964 1239.7493 1627.1477 1634.7294 1636.2259 1646.9998 1655.4163 1702.6161 1716.5867 2562.4727 2710.9748 3202.3276 3436.8337 3450.9621 3811.0280 3812.6422 3815.7855 3878.3417 3881.2563 3906.0776 3908.2948 3912.4661 4.4904 4.0378 5.4480 5.7954 4.2876 3.3385 1.4679 1.2337 1.8243 1.1006 1.1563 1.4141 1.5557 1.7442 2.1436 1.4051 1.2860 4.2662 1.0836 1.1013 1.1689 5.2226 4.1618 1.0494 1.1022 1.0231 1.0502 1.0497 1.0443 1.0392 1.0713 1.0841 1.0886 1.0888 1.0817 1.0804 1.0450 1.0476 1.1339 1.0623 1.0641 1.0636 1.0636 1.0442 1.0444 1.0443 1.0681 1.0678 1.0842 1.0837 1.0839 0.0004 0.0008 0.0031 0.0072 0.0096 0.0089 0.0062 0.0074 0.0116 0.0094 0.0231 0.0372 0.0426 0.0516 0.0678 0.0458 0.0445 0.1968 0.0535 0.0551 0.0837 0.4460 0.3887 0.1658 0.1883 0.3436 0.4216 0.4306 0.5414 0.7189 0.9702 1.6911 1.7139 1.7175 1.7288 1.7444 1.7848 1.8187 4.3866 4.6001 6.4295 7.4016 7.4629 8.9359 8.9452 8.9590 9.4653 9.4777 9.7463 9.7526 9.7752 0.6770 0.8076 1.2328 1.0418 0.7863 2.3305 7.5348 8.7210 20.9828 10.8940 294.2511 54.4517 34.9535 72.0405 325.4439 58.8072 230.7094 45.8113 34.6287 96.4581 24.6663 75.1335 150.4440 4.9513 81.2249 1.7987 160.0233 157.1266 113.2046 48.5193 274.1495 73.0480 102.2371 20.6561 36.9471 3.1928 15.9235 6.3651 4295.2055 1669.8058 1294.5234 1158.4403 702.8550 45.4759 34.1025 33.8444 118.3072 118.5836 149.7790 133.0074 135.0455 0.00 -0.12 0.00 0.00 -0.13 0.03 0.02 -0.11 -0.02 0.16 0.30 -0.09 -0.08 0.30 -0.25 0.00 -0.16 0.08 0.05 -0.09 -0.04 0.07 -0.18 -0.11 0.01 -0.15 0.10 0.04 -0.24 0.13 0.07 0.01 -0.04 -0.04 0.00 0.03 -0.12 0.27 -0.08 -0.22 0.39 0.03 0.10 0.21 -0.03 0.06 0.22 0.06 -0.03 -0.14 0.06 -0.05 -0.12 0.08 -0.01 -0.12 0.02 -0.02 -0.05 -0.10 -0.06 0.01 -0.10 -0.05 -0.10 -0.10 0.15 0.35 0.04 0.04 -0.02 0.30 0.20 -0.03 -0.03 -0.10 -0.17 -0.07 -0.15 -0.32 -0.20 -0.12 0.10 -0.10 -0.21 0.17 -0.11 -0.05 -0.04 0.00 -0.07 0.04 -0.01 0.04 -0.05 0.15 0.09 -0.11 0.08 0.04 0.19 0.15 -0.02 0.16 0.36 0.16 -0.02 -0.04 0.16 -0.02 -0.03 0.04 -0.04 -0.08 -0.00 -0.04 0.14 -0.03 0.00 0.17 -0.00 -0.04 0.14 -0.06 0.09 -0.12 -0.24 -0.20 -0.17 0.24 0.17 -0.13 0.03 -0.01 0.10 0.09 -0.00 0.12 -0.06 0.03 0.13 0.02 -0.00 0.13 0.01 0.01 0.04 -0.09 -0.01 0.08 -0.23 -0.18 -0.14 -0.24 -0.19 -0.16 -0.04 0.12 -0.14 -0.03 0.14 -0.18 0.29 0.08 -0.09 0.37 0.01 -0.15 0.07 0.00 0.06 0.06 -0.09 0.08 0.07 -0.07 -0.04 -0.03 -0.09 0.18 -0.33 0.13 -0.20 0.23 0.15 0.08 -0.05 -0.05 -0.06 -0.09 -0.05 0.29 -0.10 -0.14 0.21 0.07 -0.04 -0.16 0.03 0.07 -0.20 -0.12 -0.05 0.21 0.08 -0.02 -0.14 0.21 0.10 0.03 0.18 0.08 -0.01 -0.26 0.13 -0.17 -0.22 0.07 -0.19 0.02 -0.06 -0.04 0.14 -0.08 -0.03 0.04 -0.08 0.03 0.06 -0.09 0.15 0.03 -0.04 0.08 0.06 -0.09 0.14 0.16 -0.12 0.10 -0.03 0.08 0.19 -0.27 0.01 -0.16 0.15 -0.06 0.07 0.26 0.06 0.19 -0.13 0.23 -0.10 -0.17 0.36 -0.14 0.14 -0.04 0.03 -0.09 0.16 -0.05 -0.05 0.01 0.02 -0.06 -0.10 -0.14 0.14 -0.00 -0.03 0.11 0.12 -0.18 -0.17 -0.09 -0.11 -0.17 -0.15 -0.18 0.06 -0.08 0.10 -0.04 -0.11 -0.10 -0.04 -0.10 -0.09 -0.03 -0.04 -0.07 -0.00 -0.26 0.27 -0.01 0.06 0.10 0.30 -0.22 0.16 0.05 0.24 0.04 0.12 0.44 0.22 -0.11 -0.01 -0.10 -0.16 0.02 -0.11 0.03 0.16 0.03 -0.09 -0.01 -0.06 -0.03 0.01 0.03 -0.05 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.18 -0.27 0.12 -0.13 0.10 0.05 -0.07 0.16 -0.03 -0.11 -0.09 0.08 -0.00 -0.08 0.06 0.02 -0.02 0.06 0.00 -0.04 -0.13 0.23 -0.30 0.04 0.12 0.14 0.57 -0.02 0.05 0.01 0.03 0.05 -0.08 -0.15 -0.11 0.01 0.06 0.05 -0.02 0.05 0.06 0.00 0.02 0.04 0.02 0.06 0.07 -0.04 -0.03 -0.01 -0.11 -0.08 -0.12 -0.03 -0.00 -0.01 0.05 -0.26 0.22 -0.04 -0.05 0.00 -0.44 -0.07 -0.11 0.08 -0.00 -0.07 0.04 0.02 -0.04 0.03 0.03 -0.01 0.01 -0.00 -0.02 0.12 -0.39 0.48 0.01 0.01 0.00 0.31 0.05 0.03 -0.03 -0.08 -0.01 -0.02 0.07 0.11 0.03 0.02 0.04 0.05 -0.05 0.06 -0.02 -0.08 0.03 0.03 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.03 -0.01 -0.14 0.42 -0.37 -0.01 0.01 0.01 -0.33 -0.02 -0.09 0.04 0.02 -0.02 -0.12 -0.01 0.13 -0.10 -0.04 0.06 -0.07 -0.00 0.06 0.04 0.02 -0.02 0.21 0.32 0.27 0.60 0.23 -0.02 0.01 0.00 -0.04 0.05 0.00 -0.03 -0.01 -0.10 -0.06 -0.04 0.10 -0.14 0.00 0.02 -0.06 -0.02 -0.08 -0.07 0.05 0.02 -0.01 -0.14 -0.09 -0.26 0.04 -0.01 0.01 0.04 -0.02 0.03 0.01 0.07 -0.01 -0.27 -0.05 -0.21 -0.10 0.00 0.10 -0.02 -0.01 0.04 -0.02 -0.00 0.01 -0.02 -0.01 0.03 -0.01 0.08 -0.10 -0.22 -0.40 -0.38 0.29 0.08 -0.00 0.01 -0.00 0.01 0.04 0.00 0.02 -0.03 0.02 -0.05 0.06 -0.17 0.02 0.01 0.01 -0.00 -0.03 -0.01 -0.06 0.01 0.01 -0.00 0.31 0.24 0.48 0.01 -0.01 0.00 0.02 -0.04 0.03 0.01 0.00 0.00 -0.30 -0.04 -0.12 -0.02 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.12 -0.43 0.47 -0.03 -0.04 -0.04 0.14 -0.01 0.02 0.00 0.00 0.02 -0.05 -0.06 -0.04 -0.00 -0.01 -0.00 -0.02 0.06 -0.02 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.06 0.01 0.06 -0.08 0.13 -0.47 0.51 -0.02 -0.00 -0.00 0.16 -0.02 0.02 -0.01 0.01 0.00 -0.06 -0.00 -0.00 -0.08 -0.00 0.03 -0.05 -0.00 -0.03 0.02 0.04 -0.05 0.01 -0.08 -0.07 0.47 -0.11 0.06 -0.02 0.02 0.02 -0.06 -0.17 -0.15 -0.01 0.03 0.08 -0.09 0.28 -0.01 -0.03 0.03 -0.01 -0.01 0.07 0.08 0.06 -0.00 -0.06 0.18 0.06 0.08 0.02 -0.02 0.01 -0.02 0.18 -0.21 -0.07 -0.04 -0.03 0.65 -0.06 0.11 -0.03 0.01 0.00 -0.05 -0.02 -0.01 -0.07 -0.03 0.02 -0.07 -0.01 -0.00 -0.10 0.08 -0.10 0.13 0.03 -0.10 0.03 -0.03 0.00 -0.02 -0.04 -0.05 0.18 0.57 0.49 -0.04 0.08 0.07 0.14 -0.31 0.20 0.01 -0.06 0.03 -0.05 0.03 0.05 0.11 0.00 -0.05 0.01 -0.08 -0.22 -0.02 0.03 0.00 0.07 -0.21 0.18 0.00 -0.03 0.00 0.03 -0.04 -0.00 -0.03 -0.02 -0.02 0.00 -0.04 0.05 -0.02 -0.03 0.10 0.07 -0.04 -0.00 -0.03 -0.04 0.13 -0.11 -0.27 -0.27 -0.20 0.01 -0.06 0.04 0.05 -0.10 -0.00 -0.09 -0.22 0.01 0.00 0.07 -0.18 0.56 -0.13 0.03 0.03 -0.14 -0.00 0.08 0.07 0.06 0.04 -0.02 0.13 -0.16 -0.26 -0.11 0.01 0.04 -0.15 0.01 0.14 0.05 -0.06 -0.00 -0.31 -0.07 -0.10 0.02 -0.04 0.05 -0.08 -0.00 -0.06 -0.10 -0.01 -0.01 -0.11 0.02 -0.03 0.16 -0.07 -0.01 -0.02 -0.18 -0.32 -0.28 -0.02 -0.01 -0.08 0.01 0.13 -0.17 -0.32 -0.16 -0.06 0.01 0.05 -0.02 -0.04 0.06 -0.09 0.04 0.10 -0.07 0.02 0.04 0.08 0.03 -0.00 -0.02 -0.24 -0.44 0.15 -0.03 -0.06 0.14 0.02 -0.13 0.05 0.02 0.01 -0.40 0.09 -0.01 -0.05 0.01 -0.08 0.03 0.02 -0.03 0.03 0.02 -0.02 -0.01 0.01 -0.00 -0.07 0.08 -0.12 -0.24 -0.32 -0.34 0.25 -0.01 0.05 -0.02 -0.05 0.01 0.08 0.31 0.33 0.04 -0.06 -0.03 -0.12 0.36 -0.18 0.01 -0.06 0.08 0.05 0.00 -0.02 -0.05 0.04 0.09 -0.10 -0.24 -0.31 0.03 0.01 -0.00 0.08 -0.05 -0.04 -0.03 0.03 -0.00 0.15 0.04 0.05 0.02 0.02 -0.03 -0.02 -0.03 -0.05 -0.05 -0.03 -0.00 -0.04 -0.01 -0.03 -0.04 0.01 -0.06 -0.00 0.09 0.36 -0.19 0.03 -0.00 -0.03 -0.03 0.03 0.05 0.22 0.24 0.02 -0.03 0.05 -0.22 0.53 -0.15 -0.01 -0.02 0.08 0.02 0.08 0.05 -0.01 -0.01 -0.07 0.29 0.19 0.35 0.04 0.01 -0.01 0.10 -0.09 -0.01 0.02 0.03 0.01 -0.23 0.07 -0.00 0.00 -0.03 -0.05 0.07 -0.24 -0.08 0.01 -0.20 -0.03 0.09 -0.18 -0.02 0.06 0.03 0.05 0.14 0.03 -0.31 0.09 0.14 0.14 0.13 -0.02 0.02 0.11 -0.12 -0.07 -0.12 -0.02 0.02 -0.18 -0.08 0.05 0.10 -0.06 -0.05 -0.06 -0.08 0.12 0.07 -0.01 -0.02 -0.13 0.07 -0.01 -0.07 -0.00 0.02 -0.15 0.06 0.13 -0.09 0.31 0.05 0.10 0.43 0.24 0.10 -0.23 -0.18 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.48 0.17 -0.02 -0.20 -0.16 0.34 0.04 -0.01 0.01 0.01 0.02 0.02 -0.01 0.08 0.07 0.00 -0.01 0.00 0.09 -0.12 0.03 -0.08 -0.20 -0.12 -0.08 0.17 -0.12 -0.02 0.03 -0.01 0.34 -0.18 -0.14 -0.01 -0.04 -0.03 -0.30 0.23 0.32 -0.01 0.01 0.00 0.03 0.02 0.02 0.01 -0.00 -0.02 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.41 0.15 -0.03 0.23 0.19 -0.36 -0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.03 0.12 0.10 0.01 0.02 -0.00 -0.10 0.20 -0.06 -0.09 -0.18 -0.08 0.10 -0.20 0.14 0.01 -0.04 0.02 -0.38 0.23 0.19 0.01 -0.03 -0.03 -0.23 0.18 0.26 0.01 -0.03 -0.00 -0.03 -0.03 -0.02 -0.01 0.02 0.01 0.04 -0.01 -0.04 0.05 -0.02 -0.05 0.03 -0.06 -0.05 0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.09 0.63 -0.22 -0.03 0.02 0.00 -0.07 0.02 0.00 -0.02 -0.01 0.00 -0.08 -0.02 0.02 -0.02 -0.01 0.03 0.00 0.03 0.04 0.01 0.00 -0.00 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.07 0.22 -0.46 -0.40 -0.05 -0.11 0.25 0.01 0.29 -0.08 0.08 0.24 -0.05 -0.03 0.24 -0.12 -0.04 0.05 0.00 0.09 0.03 -0.02 -0.02 -0.03 -0.02 0.24 -0.11 0.10 0.24 -0.08 0.12 -0.25 -0.16 0.01 -0.46 -0.03 -0.00 0.23 -0.17 0.09 -0.21 -0.10 0.09 0.07 0.00 -0.06 0.09 0.02 -0.03 -0.08 0.01 0.03 -0.11 0.06 0.04 0.02 -0.05 -0.01 -0.01 -0.09 -0.06 -0.05 0.28 0.06 0.26 0.03 0.15 0.31 0.11 0.07 0.27 -0.03 0.23 0.04 -0.02 -0.03 0.06 0.01 -0.01 0.11 -0.21 0.08 -0.21 0.07 -0.09 -0.36 0.23 0.01 -0.19 -0.11 0.01 -0.34 -0.07 0.03 -0.18 0.00 -0.00 -0.16 -0.04 0.05 0.06 0.00 -0.05 0.11 0.02 -0.00 0.08 -0.00 -0.03 0.10 -0.03 -0.05 -0.01 -0.00 -0.03 0.00 0.15 0.15 0.22 0.06 0.00 0.01 0.01 0.01 0.05 0.00 -0.22 -0.16 -0.04 0.17 0.04 -0.01 0.03 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.04 -0.01 0.01 0.53 -0.11 0.02 0.03 -0.00 -0.02 -0.42 -0.15 0.14 -0.12 0.32 -0.30 0.22 0.18 0.29 -0.00 0.00 -0.01 0.02 -0.02 -0.03 -0.00 -0.01 0.00 -0.02 -0.00 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.00 -0.00 0.04 0.01 -0.03 -0.07 0.12 0.17 -0.11 -0.06 0.11 0.03 -0.01 0.02 0.03 0.03 -0.01 -0.00 0.04 -0.01 -0.03 -0.00 0.01 0.47 -0.10 0.02 -0.04 -0.01 0.03 0.46 0.19 -0.16 -0.10 0.29 -0.26 -0.26 -0.22 -0.33 0.01 -0.00 0.01 -0.03 0.02 0.03 -0.00 -0.01 0.00 -0.02 -0.00 0.03 -0.01 -0.00 0.01 0.02 -0.03 -0.03 0.12 0.02 -0.00 -0.01 -0.00 0.01 -0.29 0.43 -0.12 -0.13 -0.48 -0.21 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.07 -0.06 0.03 -0.01 -0.09 -0.00 0.02 0.06 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 0.02 0.59 0.07 0.20 0.00 0.00 0.00 0.03 -0.03 -0.11 -0.02 0.02 0.05 -0.02 -0.01 0.00 0.12 0.08 -0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.08 -0.06 -0.25 0.83 -0.35 0.01 -0.04 0.02 -0.19 0.08 0.08 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.08 -0.04 -0.15 0.20 0.05 -0.01 0.02 0.01 -0.02 0.01 -0.03 0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.33 0.65 0.56 -0.03 0.10 -0.04 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.03 -0.02 -0.14 0.09 0.12 -0.00 0.00 -0.01 -0.01 0.03 0.02 0.02 -0.03 0.12 0.01 0.02 -0.02 0.13 -0.12 -0.13 0.06 -0.18 -0.23 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.04 -0.17 0.05 -0.01 0.01 0.01 0.06 -0.00 0.02 -0.00 0.01 0.01 0.07 0.03 -0.01 -0.07 -0.08 -0.11 -0.03 -0.07 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.03 -0.06 0.14 0.10 -0.32 -0.27 0.76 -0.02 0.00 -0.01 -0.03 -0.14 0.68 0.38 0.12 -0.45 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.02 0.17 -0.03 0.03 0.01 -0.00 -0.03 -0.13 -0.09 0.04 -0.09 0.00 -0.14 0.06 0.16 0.05 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.18 0.04 0.04 0.02 -0.00 -0.05 -0.18 0.12 0.58 -0.39 0.04 0.53 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 0.01 0.02 0.00 -0.02 -0.14 0.02 -0.03 0.01 -0.00 -0.02 -0.12 -0.07 0.03 0.07 -0.01 0.09 0.06 0.09 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.04 0.03 -0.05 -0.11 0.31 -0.00 0.01 -0.00 0.04 -0.18 -0.05 -0.06 0.08 0.05 0.05 0.02 0.01 0.26 0.32 -0.28 0.02 0.19 -0.09 -0.00 0.00 -0.00 0.04 -0.02 -0.01 -0.03 -0.02 -0.01 0.34 0.06 -0.11 0.01 -0.05 0.05 0.17 0.17 0.33 -0.05 -0.01 0.02 0.47 -0.19 -0.02 -0.01 0.00 0.00 0.03 -0.03 -0.03 -0.00 -0.02 -0.01 -0.02 0.14 0.16 0.19 0.01 0.08 -0.01 -0.00 -0.00 -0.04 0.04 -0.06 0.09 0.13 0.03 -0.36 -0.13 -0.04 -0.07 -0.09 0.08 0.06 0.46 -0.21 0.01 -0.01 0.01 -0.16 0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.03 0.15 -0.17 -0.02 -0.02 -0.04 0.01 0.00 -0.01 -0.13 0.05 0.01 0.04 -0.01 -0.01 -0.21 0.22 0.24 -0.00 -0.05 -0.01 -0.04 0.34 0.39 0.06 -0.04 0.06 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.02 0.53 0.19 0.06 -0.11 -0.13 0.12 0.04 0.32 -0.15 0.00 0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.19 0.08 0.01 -0.06 0.01 0.02 0.31 -0.32 -0.35 -0.00 -0.04 -0.01 -0.03 0.24 0.27 0.05 -0.02 0.03 0.00 0.01 0.00 0.13 -0.26 0.01 -0.18 -0.06 0.02 -0.15 -0.05 -0.02 -0.18 -0.23 0.20 -0.00 0.02 -0.01 -0.03 0.03 -0.02 0.35 -0.13 -0.06 -0.03 -0.01 -0.01 0.25 0.05 -0.08 0.08 -0.34 0.35 0.14 0.13 0.23 0.03 0.01 -0.02 -0.32 0.13 0.01 0.01 -0.00 -0.01 -0.09 0.09 0.09 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.15 0.05 0.01 0.01 0.00 0.01 0.03 0.08 0.09 -0.06 -0.15 -0.07 -0.06 -0.02 -0.01 0.13 0.16 -0.14 0.02 0.19 -0.08 -0.03 0.03 -0.02 0.37 -0.13 -0.05 0.04 0.02 0.01 -0.34 -0.06 0.10 0.08 -0.33 0.35 -0.19 -0.18 -0.33 -0.02 -0.00 0.01 0.22 -0.09 -0.01 0.01 0.00 -0.00 -0.04 0.04 0.04 0.00 -0.02 -0.00 -0.01 0.13 0.15 -0.19 -0.01 -0.11 -0.03 -0.01 -0.01 0.12 -0.27 -0.19 0.02 0.49 0.18 -0.01 -0.00 -0.00 0.02 0.02 -0.02 -0.01 -0.11 0.05 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.02 0.01 0.01 -0.22 -0.03 0.07 0.00 -0.04 0.04 -0.16 -0.16 -0.25 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.06 -0.07 0.56 0.03 0.30 0.01 -0.04 0.00 -0.40 0.51 -0.16 0.33 0.49 0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.05 0.02 -0.02 0.01 -0.01 0.22 -0.07 -0.02 -0.01 -0.01 -0.00 0.11 0.01 -0.03 0.02 -0.16 0.14 0.08 0.07 0.12 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.14 -0.13 0.11 -0.08 -0.00 -0.04 0.53 0.30 0.06 0.55 -0.29 0.45 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.02 0.02 -0.00 0.00 0.00 0.04 0.02 0.00 0.08 -0.04 0.02 0.07 0.03 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.00 0.03 -0.01 -0.06 0.01 0.61 0.46 0.09 -0.43 0.30 -0.33 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.04 0.02 -0.00 -0.04 0.02 -0.01 0.06 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.08 0.04 0.01 -0.06 -0.02 -0.09 -0.05 -0.02 0.08 -0.03 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.20 0.93 0.26 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.04 -0.05 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 0.02 -0.03 -0.05 0.08 -0.01 -0.00 0.00 0.00 0.01 0.01 0.89 -0.13 -0.38 0.10 0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 -0.06 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.05 -0.00 0.03 0.00 0.04 0.09 -0.12 0.02 0.05 0.82 0.01 -0.54 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.05 -0.04 0.01 -0.07 0.25 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.05 -0.01 0.11 0.52 -0.49 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.55 -0.41 0.11 0.01 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.00 0.02 -0.04 -0.01 0.02 0.16 0.57 -0.40 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.49 -0.47 -0.01 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.01 0.02 0.56 0.38 0.23 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.06 0.17 0.39 0.90 0.00 -0.00 0.00 -0.08 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.14 -0.62 0.76 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.07 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.29 0.66 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.07 -0.10 -0.52 0.44 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.58 -0.40 0.09 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.03 -0.19 -0.55 0.39 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.48 0.48 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.04 0.57 0.35 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 109.07121 989.51842 3109.61199 3781.86892 1.0 -3.2E-4 -0.00155 3.2E-4 1.0 0.00254 0.00155 -0.00254 1.0 asymmetric 1 0.08753 0.02785 0.02290 1.82386 0.58038 0.47721 411644.7 18.17 26.44 44.35 65.94 88.52 97.00 121.96 144.96 149.73 173.59 265.11 304.10 310.05 322.43 333.46 338.52 348.86 402.61 416.61 419.32 501.64 547.78 572.83 745.03 774.75 1086.34 1187.60 1200.49 1349.60 1559.05 1783.72 2341.10 2352.01 2354.16 2369.67 2381.77 2449.68 2469.79 3686.83 3900.49 4607.44 4944.84 4965.16 5483.22 5485.54 5490.06 5580.07 5584.26 5619.97 5623.16 5629.17 0.156787 0.174454 0.175398 0.108078 -459.052580 -459.034913 -459.033969 -459.101289 109.472 53.478 141.688 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.832 107.694 47.516 70.879 1 0.593 1.987 7.547 2 0.593 1.986 6.802 3 0.594 1.984 5.776 4 0.595 1.979 4.990 5 0.597 1.973 4.408 6 0.598 1.970 4.227 7 0.601 1.960 3.777 8 0.604 1.949 3.440 9 0.605 1.946 3.377 10 0.609 1.932 3.090 11 0.631 1.861 2.285 12 0.643 1.824 2.032 13 0.645 1.817 1.997 14 0.649 1.804 1.926 15 0.653 1.792 1.865 16 0.655 1.787 1.838 17 0.659 1.775 1.785 18 0.680 1.711 1.535 19 0.686 1.693 1.477 20 0.687 1.690 1.466 21 0.726 1.578 1.172 22 0.750 1.511 1.036 23 0.764 1.474 0.970 24 0.873 1.211 0.615 25 0.894 1.165 0.569 0.193915e-49 -49.712389 -114.467005 0.253894e+23 22.404652 51.588617 0.354673e-63 -63.450171 -146.099419 1 0.164062e+02 1.215008 2.797660 2 0.112710e+02 1.051961 2.422231 3 0.671623e+01 0.827126 1.904527 4 0.451254e+01 0.654421 1.506860 5 0.335578e+01 0.525794 1.210685 6 0.306005e+01 0.485728 1.118431 7 0.242773e+01 0.385201 0.886958 8 0.203665e+01 0.308916 0.711305 9 0.197044e+01 0.294564 0.678259 10 0.169356e+01 0.228799 0.526830 11 0.108843e+01 0.036802 0.084740 12 0.939199e+00 -0.027242 -0.062728 13 0.919616e+00 -0.036394 -0.083799 14 0.881118e+00 -0.054966 -0.126564 15 0.849164e+00 -0.071008 -0.163503 16 0.835147e+00 -0.078237 -0.180147 17 0.807768e+00 -0.092713 -0.213480 18 0.687131e+00 -0.162960 -0.375230 19 0.660582e+00 -0.180073 -0.414634 20 0.655652e+00 -0.183327 -0.422126 21 0.529633e+00 -0.276025 -0.635570 22 0.474659e+00 -0.323619 -0.745159 23 0.448284e+00 -0.348447 -0.802329 24 0.312340e+00 -0.505372 -1.163663 25 0.294653e+00 -0.530690 -1.221958 0.464375e+09 8.666869 19.956203 1 0.169138e+02 1.228242 2.828132 2 0.117821e+02 1.071221 2.466578 3 0.723482e+01 0.859428 1.978905 4 0.504015e+01 0.702444 1.617437 5 0.389283e+01 0.590265 1.359135 6 0.360063e+01 0.556378 1.281109 7 0.297869e+01 0.474025 1.091482 8 0.259712e+01 0.414493 0.954405 9 0.253289e+01 0.403617 0.929361 10 0.226582e+01 0.355226 0.817938 11 0.169779e+01 0.229883 0.529325 12 0.156400e+01 0.194237 0.447246 13 0.154675e+01 0.189421 0.436158 14 0.151310e+01 0.179867 0.414159 15 0.148543e+01 0.171853 0.395707 16 0.147338e+01 0.168315 0.387560 17 0.144999e+01 0.161366 0.371560 18 0.134979e+01 0.130267 0.299952 19 0.132847e+01 0.123353 0.284031 20 0.132455e+01 0.122068 0.281071 21 0.122836e+01 0.089326 0.205682 22 0.118942e+01 0.075335 0.173466 23 0.117153e+01 0.068755 0.158314 24 0.108954e+01 0.037243 0.085755 25 0.108036e+01 0.033569 0.077296 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.122114e+07 6.086764 14.015292 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5847 0.6634 0.6152 1.0773 30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694 33.5792 -7.0375 -26.5417 -0.5064 -3.3684 0.9694 25.6106 72.4803 -0.5405 -11.2256 -76.6841 9.8772 -7.5182 -7.9152 4.2367 9.5776 145.6308 -173.0538 -101.0717 10.6492 -194.5802 -12.4130 1.5902 14.6188 8.6057 -269.8646 -262.5049 -55.2893 -0.9530 -38.6139 7.3263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2093674 1.002E-9 6.194E-6 0.1567872 0.1744542 -459.0349132 -459.033969 -459.1012894 24.2435207,-5.5669444,-18.6765764,2.135873,-5.3718193,-3.1235346 C01 [X(H13O6)] -0.2484215 0.2843286 0.1925438 -1.2651991 -0.0822793 -0.2244377 -0.0913672 -1.1261816 0.0927354 -0.2888567 0.0834893 -0.5879663 1.0004221 0.6577007 -0.0134994 0.7171062 0.8634703 0.0058315 -0.0102688 0.0002362 0.2879172 1.248364 -0.2432722 0.490617 -0.2654746 0.2992666 -0.117319 0.6212354 -0.1408433 0.6045197 0.2525428 0.0162333 0.0522288 -0.006141 0.3294552 -0.027727 0.0427325 -0.0334926 0.351939 0.2541602 0.0151247 0.0339931 -0.0053611 0.3554136 0.0339577 0.0502827 0.0266403 0.3205301 0.385923 0.0115265 -0.0023462 0.0197572 0.2498596 -0.0088886 -0.0054324 0.0185928 0.3255765 -1.2138828 0.0792352 -0.0385808 0.0814666 -0.598384 -0.0512335 -0.0814254 -0.0222294 -0.6759167 0.2657094 0.038092 -0.0414085 0.0244927 0.3370202 0.0505144 -0.0072373 0.0339264 0.3171789 -1.0378266 -0.1792681 0.1822136 -0.2020684 -0.7871625 0.0544731 0.189102 0.0852832 -0.6606271 0.2744685 -0.0743954 -0.0134759 -0.0519257 0.3266341 -0.0193634 0.0180577 -0.0085812 0.3270458 0.9228051 -0.0563895 -0.259486 -0.040449 0.3082877 0.0470752 -0.3416123 0.0563013 0.3693133 0.7483763 -0.0025391 -0.3350611 -0.0577376 0.2683397 -0.0132142 -0.3945486 -0.0628663 0.556604 -0.6560528 -0.0325682 0.0642252 -0.0044583 -0.5971149 -0.0788963 0.0913582 -0.0573898 -0.6650211 0.2684301 -0.0091103 0.061198 0.0050943 0.3414749 0.0341064 0.0390827 0.0357744 0.3215756 -0.7183001 0.039681 0.0185975 0.0398156 -0.5589419 0.0541092 0.0432543 0.050038 -0.6609524 0.2478481 -0.0135012 0.0387638 0.0075251 0.3342097 -0.0276993 0.0504837 -0.0224318 0.3551648 -0.6889458 0.0915306 -0.0168491 0.0700078 -0.7729572 0.023284 -0.0124709 0.0089801 -0.523144 0.380608 0.0141474 0.0099777 0.0186092 0.2484271 0.008597 0.0138644 -0.0201147 0.3383178 0.3305496 -0.2699481 -0.0066701 -0.2588918 1.1788834 -0.0603425 -0.017601 -0.0313129 0.2979449 54.7386631|0.1805376|47.6335833|-1.7043913|-0.739587|43.6407713 -0.000000455 0.000001618 0.000009915 0.000000451 0.000000195 0.000007854 -0.000011327 -0.000005132 -0.000001708 -0.000007137 0.000000288 0.000001558 0.000002836 0.000001463 -0.000006607 0.000000475 -0.000000754 -0.000001061 0.000003443 0.000007460 -0.000008818 -0.000003806 -0.000003456 -0.000000050 0.000018729 0.000009449 -0.000016310 -0.000011436 -0.000006486 0.000008763 0.000012054 -0.000006643 0.000000047 -0.000007629 0.000001339 -0.000002978 0.000003835 -0.000006691 0.000008394 -0.000001904 0.000002353 -0.000000155 0.000004195 0.000006296 0.000004604 -0.000002307 -0.000003091 -0.000001434 0.000002629 -0.000006233 -0.000000647 -0.000000214 -0.000000505 0.000001623 -0.000002432 0.000008532 -0.000002990 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; 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/ CONF80 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 30 266.1982595700 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) -0.0108738816 0.000000 1.029652 0.000000 1.031759 1.732449 0.000000 5.037337 5.633851 4.264552 0.000000 5.231784 4.367383 5.816604 9.778859 0.000000 3.297889 3.822581 3.697611 7.380778 5.887293 0.000000 2.503683 3.098768 1.472828 3.372146 6.885418 4.598636 0.000000 3.159765 3.548811 2.164904 3.758330 6.871023 5.102246 0.962008 0.000000 2.506831 1.478206 3.067876 6.624222 3.365784 4.918421 4.232643 4.457957 0.000000 3.108567 2.144169 3.705091 6.852497 3.723767 5.663808 4.856851 5.130147 0.962239 0.000000 3.133917 3.795183 2.166982 2.418192 7.777767 5.269683 0.985027 1.576138 4.936810 5.442494 0.000000 3.202175 2.207196 3.739789 7.463869 2.413651 5.065796 4.843847 4.942002 0.984104 1.577558 5.639425 0.000000 4.657003 3.756893 5.135683 8.975582 0.963303 5.719858 6.116306 6.046842 2.698280 3.148047 7.000647 1.714451 0.000000 5.328624 4.431612 5.673871 9.323985 1.544660 6.466822 6.488269 6.283164 3.331084 3.741503 7.372719 2.391409 0.963442 0.000000 4.541170 5.236933 3.700911 0.963052 9.377883 6.609003 2.690861 3.126749 6.352266 6.702871 1.705987 7.144468 8.596002 8.966858 0.000000 5.213467 5.994787 4.382728 1.546516 10.139505 6.898992 3.337146 3.748396 7.188238 7.574894 2.396177 7.962018 9.379876 9.764498 0.963181 0.000000 2.613163 3.166501 3.187211 6.897042 5.697615 0.963435 4.288386 4.909371 4.324976 4.981165 4.908283 4.607229 5.492646 6.298328 6.201955 6.566045 0.000000 3.228078 3.812353 3.858699 7.242291 6.337809 1.551020 4.961867 5.671078 4.953915 5.491724 5.459977 5.289708 6.211571 7.065207 6.579301 6.881646 0.963791 0.000000 0.998046 1.696159 1.694641 5.673941 5.257866 2.326535 3.026161 3.684083 3.070526 3.729063 3.680988 3.579311 4.820031 5.563747 5.074034 5.617692 1.616247 2.290009 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:.1132,.4843,-.5298;-.7268,-.0965,-.6606;.8486,.0457,.0459;4.7156,-1.5471,-.7881;-4.9265,-.5062,.4657;-.514,3.36,.9578;1.9485,-.5222,.844;1.825,-1.132,1.5777;-1.8841,-.9869,-.8911;-2.0653,-1.3615,-1.7587;2.8495,-.6677,.4737;-2.7167,-1.0053,-.3668;-4.1398,-1.0484,.5883;-4.4061,-1.8016,1.1267;4.4235,-.8927,-.1448;5.207,-.4066,.1335;-.426,2.9667,.0826;-.2828,3.688,-.5404;-.0897,1.4234,-.2598; 1.8238581 0.5803750 0.4772088 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= 6.47D-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 -459.209367367707 -459.209367368 1 4.577451268705e+02 -1.609321267797e+03 4.261793878703e+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. PT21.800S Tue Jul 18 19:14:11 2023 -19.31347 -19.29326 -19.27537 -19.27183 -19.27175 -19.27121 -1.21875 -1.18069 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70296 -0.68942 -0.68836 -0.68457 -0.68174 -0.59275 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46969 -0.46666 -0.46329 -0.12486 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03026 0.03830 0.04623 0.05415 0.06237 0.07004 0.07997 0.08756 0.09193 0.09955 0.10599 0.10967 0.12513 0.13250 0.15262 0.15534 0.15969 0.17649 0.18582 0.19230 0.19871 0.20574 0.23690 0.35146 0.35876 0.36232 0.36698 0.37669 0.37906 0.38129 0.38199 0.43092 0.45936 0.46549 0.49106 0.50276 0.74288 0.77491 0.78473 0.79026 0.80139 0.82152 0.83326 0.83971 0.85007 0.86637 0.86908 0.87136 0.88619 0.89298 0.91569 0.92470 0.93221 0.96018 1.10033 1.10215 1.10572 1.11762 1.12074 1.14653 1.15243 1.15475 1.19403 1.19657 1.22637 1.24081 1.26339 1.26379 1.30108 1.32793 1.33161 1.36117 1.39080 1.39864 1.40079 1.46503 1.48010 1.49241 1.52937 1.55942 1.58083 1.59045 1.60450 1.80720 1.82537 1.83240 1.83929 1.84476 1.86644 1.89859 1.91257 1.93746 1.95247 1.96166 2.13779 2.14783 2.20630 2.21935 2.23032 2.23527 2.24788 2.26311 2.32308 2.33681 2.41786 2.42449 2.42618 2.54823 2.56885 2.58799 2.62128 2.63424 2.93254 2.93661 2.94892 2.97670 2.98322 2.99199 3.00044 3.00151 3.01244 3.02126 3.11875 3.13259 3.15292 3.17052 3.17172 3.18438 3.19450 3.53090 3.54466 3.55232 3.57771 3.57913 3.59461 3.70011 3.71483 3.71969 3.72950 3.73632 3.74383 3.75424 4.77963 4.79506 4.79906 4.80629 4.82299 4.86531 5.16225 5.17611 5.21317 5.22168 5.26814 5.46457 5.47596 5.48250 5.53710 5.54250 5.67113 5.74701 49.68604 49.70945 49.71659 49.74397 49.76839 49.78275 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 -0.717623 0.544410 0.539737 0.312243 0.309964 0.317798 -0.738957 0.309136 -0.743966 0.311194 0.487136 0.484314 -0.617720 0.308100 -0.623375 0.309675 -0.623395 0.317606 0.513720 1.00000 -0.5847 0.6634 0.6152 1.0773 30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694 33.5792 -7.0375 -26.5417 -0.5064 -3.3684 0.9694 25.6106 72.4803 -0.5405 -11.2256 -76.6841 9.8772 -7.5182 -7.9152 4.2367 9.5776 145.6311 -173.0540 -101.0717 10.6493 -194.5803 -12.4130 1.5902 14.6188 8.6057 -269.8646 -262.5049 -55.2893 -0.9530 -38.6139 7.3263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.218e-09 Dipole=-0.2484216,0.2843284,0.1925438 Quadrupole=24.2435237,-5.5669473,-18.6765764,2.1358732,-5.3718203,-3.1235342 PG=C01 [X(H13O6)] 0 0.0257732274 0.3665234483 -0.6595836867 0 -0.7416903006 -0.3163144211 -0.5894753562 0 0.8366372111 0.1590398006 -0.0562787159 0 4.8253184639 -1.1569325575 -0.7945488316 0 -4.7992104859 -0.9007375707 0.9168500305 0 -0.8779784215 3.4270823209 0.1724528246 0 2.0355658658 -0.0811797014 0.7647484997 0 2.0239410912 -0.5098279697 1.6259022327 0 -1.7902598128 -1.3559821141 -0.521019733 0 -1.965829337 -1.9426554232 -1.2632412853 0 2.9286571456 -0.2115957676 0.3702123732 0 -2.5877402527 -1.3400237928 0.0553755596 0 -3.9466419092 -1.3099231414 1.1002794265 0 -4.0916430419 -1.938731421 1.815677908 0 4.4863870637 -0.404507155 -0.298110324 0 5.2166720558 0.2156522323 -0.1990959888 0 -0.7848560713 2.8498899523 -0.5933049539 0 -0.7620032328 3.4143523526 -1.37417231 0 -0.2779454805 1.3151981511 -0.5973977679 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; 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/ CONF80 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 30 266.1982595700 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) -0.0108738816 0.000000 1.029652 0.000000 1.031759 1.732449 0.000000 5.037337 5.633851 4.264552 0.000000 5.231784 4.367383 5.816604 9.778859 0.000000 3.297889 3.822581 3.697611 7.380778 5.887293 0.000000 2.503683 3.098768 1.472828 3.372146 6.885418 4.598636 0.000000 3.159765 3.548811 2.164904 3.758330 6.871023 5.102246 0.962008 0.000000 2.506831 1.478206 3.067876 6.624222 3.365784 4.918421 4.232643 4.457957 0.000000 3.108567 2.144169 3.705091 6.852497 3.723767 5.663808 4.856851 5.130147 0.962239 0.000000 3.133917 3.795183 2.166982 2.418192 7.777767 5.269683 0.985027 1.576138 4.936810 5.442494 0.000000 3.202175 2.207196 3.739789 7.463869 2.413651 5.065796 4.843847 4.942002 0.984104 1.577558 5.639425 0.000000 4.657003 3.756893 5.135683 8.975582 0.963303 5.719858 6.116306 6.046842 2.698280 3.148047 7.000647 1.714451 0.000000 5.328624 4.431612 5.673871 9.323985 1.544660 6.466822 6.488269 6.283164 3.331084 3.741503 7.372719 2.391409 0.963442 0.000000 4.541170 5.236933 3.700911 0.963052 9.377883 6.609003 2.690861 3.126749 6.352266 6.702871 1.705987 7.144468 8.596002 8.966858 0.000000 5.213467 5.994787 4.382728 1.546516 10.139505 6.898992 3.337146 3.748396 7.188238 7.574894 2.396177 7.962018 9.379876 9.764498 0.963181 0.000000 2.613163 3.166501 3.187211 6.897042 5.697615 0.963435 4.288386 4.909371 4.324976 4.981165 4.908283 4.607229 5.492646 6.298328 6.201955 6.566045 0.000000 3.228078 3.812353 3.858699 7.242291 6.337809 1.551020 4.961867 5.671078 4.953915 5.491724 5.459977 5.289708 6.211571 7.065207 6.579301 6.881646 0.963791 0.000000 0.998046 1.696159 1.694641 5.673941 5.257866 2.326535 3.026161 3.684083 3.070526 3.729063 3.680988 3.579311 4.820031 5.563747 5.074034 5.617692 1.616247 2.290009 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:.1132,.4843,-.5298;-.7268,-.0965,-.6606;.8486,.0457,.0459;4.7156,-1.5471,-.7881;-4.9265,-.5062,.4657;-.514,3.36,.9578;1.9485,-.5222,.844;1.825,-1.132,1.5777;-1.8841,-.9869,-.8911;-2.0653,-1.3615,-1.7587;2.8495,-.6677,.4737;-2.7167,-1.0053,-.3668;-4.1398,-1.0484,.5883;-4.4061,-1.8016,1.1267;4.4235,-.8927,-.1448;5.207,-.4066,.1335;-.426,2.9667,.0826;-.2828,3.688,-.5404;-.0897,1.4234,-.2598; 1.8238581 0.5803750 0.4772088 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= 6.47D-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 -459.209367367707 -459.209367368 1 4.577451268705e+02 -1.609321267797e+03 4.261793878703e+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. PT154.500S Tue Jul 18 19:14:33 2023 -19.31347 -19.29326 -19.27537 -19.27183 -19.27175 -19.27121 -1.21875 -1.18069 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70296 -0.68942 -0.68836 -0.68457 -0.68174 -0.59275 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46969 -0.46666 -0.46329 -0.12486 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03026 0.03830 0.04623 0.05415 0.06237 0.07004 0.07997 0.08756 0.09193 0.09955 0.10599 0.10967 0.12513 0.13250 0.15262 0.15534 0.15969 0.17649 0.18582 0.19230 0.19871 0.20574 0.23690 0.35146 0.35876 0.36232 0.36698 0.37669 0.37906 0.38129 0.38199 0.43092 0.45936 0.46549 0.49106 0.50276 0.74288 0.77491 0.78473 0.79026 0.80139 0.82152 0.83326 0.83971 0.85007 0.86637 0.86908 0.87136 0.88619 0.89298 0.91569 0.92470 0.93221 0.96018 1.10033 1.10215 1.10572 1.11762 1.12074 1.14653 1.15243 1.15475 1.19403 1.19657 1.22637 1.24081 1.26339 1.26379 1.30108 1.32793 1.33161 1.36117 1.39080 1.39864 1.40079 1.46503 1.48010 1.49241 1.52937 1.55942 1.58083 1.59045 1.60450 1.80720 1.82537 1.83240 1.83929 1.84476 1.86644 1.89859 1.91257 1.93746 1.95247 1.96166 2.13779 2.14783 2.20630 2.21935 2.23032 2.23527 2.24788 2.26311 2.32308 2.33681 2.41786 2.42449 2.42618 2.54823 2.56885 2.58799 2.62128 2.63424 2.93254 2.93661 2.94892 2.97670 2.98322 2.99199 3.00044 3.00151 3.01244 3.02126 3.11875 3.13259 3.15292 3.17052 3.17172 3.18438 3.19450 3.53090 3.54466 3.55232 3.57771 3.57913 3.59461 3.70011 3.71483 3.71969 3.72950 3.73632 3.74383 3.75424 4.77963 4.79506 4.79906 4.80629 4.82299 4.86531 5.16225 5.17611 5.21317 5.22168 5.26814 5.46457 5.47596 5.48250 5.53710 5.54250 5.67113 5.74701 49.68604 49.70945 49.71659 49.74397 49.76839 49.78275 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 -0.717623 0.544410 0.539737 0.312243 0.309964 0.317798 -0.738957 0.309136 -0.743966 0.311194 0.487136 0.484314 -0.617720 0.308100 -0.623375 0.309675 -0.623395 0.317606 0.513720 1.00000 -0.5847 0.6634 0.6152 1.0773 30.3420 -10.2747 -29.7789 -0.5064 -3.3684 0.9694 33.5792 -7.0375 -26.5417 -0.5064 -3.3684 0.9694 25.6106 72.4803 -0.5405 -11.2256 -76.6841 9.8772 -7.5182 -7.9152 4.2367 9.5776 145.6311 -173.0540 -101.0717 10.6493 -194.5803 -12.4130 1.5902 14.6188 8.6057 -269.8646 -262.5049 -55.2893 -0.9530 -38.6139 7.3263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.218e-09 Dipole=-0.2484216,0.2843284,0.1925438 Quadrupole=24.2435237,-5.5669473,-18.6765764,2.1358732,-5.3718203,-3.1235342 PG=C01 [X(H13O6)] 0 0.0257732274 0.3665234483 -0.6595836867 0 -0.7416903006 -0.3163144211 -0.5894753562 0 0.8366372111 0.1590398006 -0.0562787159 0 4.8253184639 -1.1569325575 -0.7945488316 0 -4.7992104859 -0.9007375707 0.9168500305 0 -0.8779784215 3.4270823209 0.1724528246 0 2.0355658658 -0.0811797014 0.7647484997 0 2.0239410912 -0.5098279697 1.6259022327 0 -1.7902598128 -1.3559821141 -0.521019733 0 -1.965829337 -1.9426554232 -1.2632412853 0 2.9286571456 -0.2115957676 0.3702123732 0 -2.5877402527 -1.3400237928 0.0553755596 0 -3.9466419092 -1.3099231414 1.1002794265 0 -4.0916430419 -1.938731421 1.815677908 0 4.4863870637 -0.404507155 -0.298110324 0 5.2166720558 0.2156522323 -0.1990959888 0 -0.7848560713 2.8498899523 -0.5933049539 0 -0.7620032328 3.4143523526 -1.37417231 0 -0.2779454805 1.3151981511 -0.5973977679 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:.0258,.3665,-.6596;-.7417,-.3163,-.5895;.8366,.159,-.0563;4.8253,-1.1569,-.7945;-4.7992,-.9007,.9169;-.878,3.4271,.1725;2.0356,-.0812,.7647;2.0239,-.5098,1.6259;-1.7903,-1.356,-.521;-1.9658,-1.9427,-1.2632;2.9287,-.2116,.3702;-2.5877,-1.34,.0554;-3.9466,-1.3099,1.1003;-4.0916,-1.9387,1.8157;4.4864,-.4045,-.2981;5.2167,.2157,-.1991;-.7849,2.8499,-.5933;-.762,3.4144,-1.3742;-.2779,1.3152,-.5974; 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/ CONF80 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 30 266.1982595700 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) -0.0108738816 0.000000 1.029652 0.000000 1.031759 1.732449 0.000000 5.037337 5.633851 4.264552 0.000000 5.231784 4.367383 5.816604 9.778859 0.000000 3.297889 3.822581 3.697611 7.380778 5.887293 0.000000 2.503683 3.098768 1.472828 3.372146 6.885418 4.598636 0.000000 3.159765 3.548811 2.164904 3.758330 6.871023 5.102246 0.962008 0.000000 2.506831 1.478206 3.067876 6.624222 3.365784 4.918421 4.232643 4.457957 0.000000 3.108567 2.144169 3.705091 6.852497 3.723767 5.663808 4.856851 5.130147 0.962239 0.000000 3.133917 3.795183 2.166982 2.418192 7.777767 5.269683 0.985027 1.576138 4.936810 5.442494 0.000000 3.202175 2.207196 3.739789 7.463869 2.413651 5.065796 4.843847 4.942002 0.984104 1.577558 5.639425 0.000000 4.657003 3.756893 5.135683 8.975582 0.963303 5.719858 6.116306 6.046842 2.698280 3.148047 7.000647 1.714451 0.000000 5.328624 4.431612 5.673871 9.323985 1.544660 6.466822 6.488269 6.283164 3.331084 3.741503 7.372719 2.391409 0.963442 0.000000 4.541170 5.236933 3.700911 0.963052 9.377883 6.609003 2.690861 3.126749 6.352266 6.702871 1.705987 7.144468 8.596002 8.966858 0.000000 5.213467 5.994787 4.382728 1.546516 10.139505 6.898992 3.337146 3.748396 7.188238 7.574894 2.396177 7.962018 9.379876 9.764498 0.963181 0.000000 2.613163 3.166501 3.187211 6.897042 5.697615 0.963435 4.288386 4.909371 4.324976 4.981165 4.908283 4.607229 5.492646 6.298328 6.201955 6.566045 0.000000 3.228078 3.812353 3.858699 7.242291 6.337809 1.551020 4.961867 5.671078 4.953915 5.491724 5.459977 5.289708 6.211571 7.065207 6.579301 6.881646 0.963791 0.000000 0.998046 1.696159 1.694641 5.673941 5.257866 2.326535 3.026161 3.684083 3.070526 3.729063 3.680988 3.579311 4.820031 5.563747 5.074034 5.617692 1.616247 2.290009 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:.1132,.4843,-.5298;-.7268,-.0965,-.6606;.8486,.0457,.0459;4.7156,-1.5471,-.7881;-4.9265,-.5062,.4657;-.514,3.36,.9578;1.9485,-.5222,.844;1.825,-1.132,1.5777;-1.8841,-.9869,-.8911;-2.0653,-1.3615,-1.7587;2.8495,-.6677,.4737;-2.7167,-1.0053,-.3668;-4.1398,-1.0484,.5883;-4.4061,-1.8016,1.1267;4.4235,-.8927,-.1448;5.207,-.4066,.1335;-.426,2.9667,.0826;-.2828,3.688,-.5404;-.0897,1.4234,-.2598; 1.8238581 0.5803750 0.4772088 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= 4.91D-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 -459.215016560984 -459.227487974275 -0.012471413291 -459.227534087001 -0.000046112726 -459.227564440650 -0.000030353649 -459.227572817915 -0.000008377265 -459.227572897748 -0.000000079833 -459.227572929647 -0.000000031899 -459.227572929909 -0.000000000263 -459.227572929911 -0.000000000001 -459.227572930 9 4.577006179701e+02 -1.609295077762e+03 4.261795011737e+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. PT340.800S Tue Jul 18 19:15:16 2023 -19.31456 -19.29350 -19.27499 -19.27257 -19.27220 -19.27165 -1.21928 -1.18009 -1.16798 -1.16499 -1.15473 -1.15159 -0.73292 -0.73078 -0.70218 -0.68924 -0.68835 -0.68314 -0.68050 -0.59336 -0.56330 -0.56089 -0.53647 -0.52266 -0.51657 -0.48659 -0.47195 -0.47150 -0.46738 -0.46428 -0.12637 -0.10695 -0.10524 -0.07723 -0.06651 -0.03363 -0.02524 -0.02085 -0.01862 -0.01791 -0.00578 -0.00252 0.01995 0.02219 0.02931 0.03675 0.04453 0.05260 0.06088 0.06769 0.07656 0.08393 0.08936 0.09578 0.10275 0.10734 0.12087 0.12830 0.14823 0.15088 0.15437 0.16905 0.17773 0.18695 0.19282 0.20029 0.23007 0.33658 0.34256 0.34783 0.35024 0.35941 0.36098 0.36438 0.36807 0.40903 0.42092 0.43745 0.45513 0.46783 0.47460 0.48673 0.48867 0.49734 0.50084 0.51017 0.53102 0.54133 0.57048 0.58318 0.60010 0.60552 0.61701 0.62229 0.63303 0.64331 0.65859 0.65998 0.66596 0.68836 0.72771 0.73297 0.73744 0.76999 0.77686 0.80063 0.80593 0.81556 0.82399 0.83796 0.85393 0.85644 0.87316 0.87849 0.88259 0.88900 0.89654 0.89933 0.91259 0.95585 0.96976 0.97153 0.98325 0.99174 1.00353 1.00577 1.01254 1.02741 1.02960 1.03716 1.04080 1.05321 1.06121 1.06832 1.08543 1.10278 1.10851 1.13430 1.15614 1.17768 1.21162 1.21684 1.22643 1.25289 1.25756 1.27451 1.29583 1.32101 1.34551 1.35346 1.35947 1.38630 1.40516 1.41150 1.41385 1.46701 1.46945 1.49018 1.49397 1.52010 1.52618 1.56647 1.59953 1.61464 1.65196 1.76148 1.78152 1.80889 2.05116 2.07057 2.08778 2.13291 2.15605 2.55114 2.55170 2.55417 2.58709 2.59840 2.60434 2.63124 2.63970 2.69281 2.69801 2.76534 2.78008 2.85757 2.90444 2.91127 2.91267 2.96544 2.99148 3.01935 3.03970 3.07815 3.08173 3.09759 3.11055 3.11410 3.12863 3.14456 3.16287 3.16528 3.17953 3.19130 3.20025 3.20793 3.21734 3.23087 3.24774 3.26985 3.27521 3.34490 3.36354 3.37566 3.43725 3.44869 3.53619 3.54612 3.55559 3.64957 3.65535 3.71158 3.78965 3.80996 3.81314 3.82574 3.83529 3.85673 3.87211 3.87508 3.87982 3.90076 3.95642 4.02623 4.03260 4.07544 4.09047 4.09230 4.15039 4.16179 4.23987 4.24678 4.42628 4.43618 4.44420 4.49137 4.52284 4.56095 4.62639 4.64094 4.65046 4.73762 4.76862 4.77993 4.78701 4.84612 4.86539 4.88431 4.90325 4.91348 4.96876 4.97901 5.01232 5.01777 5.05737 5.06051 5.07347 5.08589 5.09172 5.09262 5.09688 5.11857 5.15578 5.17259 5.19736 5.22185 5.26614 5.30121 5.30990 5.31476 5.32054 5.32952 5.33391 5.36566 5.37316 5.39621 5.42642 5.43618 5.44319 5.44558 5.44574 5.46464 5.52581 5.55490 5.61904 5.62918 5.63052 5.64244 5.66359 5.68594 5.72301 5.74190 6.54579 6.60395 6.77071 6.79980 6.83197 6.85606 6.86398 6.87334 6.87935 6.88117 6.90352 6.94494 6.96537 14.17870 14.18778 14.19254 14.19416 14.20269 14.20980 14.21337 14.21494 14.22034 14.22759 14.25208 14.25804 14.30598 14.33227 14.33956 14.35731 14.37052 14.42091 14.51406 14.52161 14.53506 14.54865 14.55279 14.68685 14.74349 14.92421 14.92833 14.93049 14.94844 14.95594 49.78878 49.82877 49.83731 49.84827 49.89569 49.93059 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 -0.744184 0.566700 0.567951 0.253659 0.255032 0.254870 -0.655324 0.240157 -0.659590 0.240823 0.454132 0.456917 -0.502010 0.253914 -0.497590 0.251858 -0.496917 0.255140 0.504461 1.00000 -0.5504 0.6903 0.5845 1.0588 28.8824 -10.6880 -29.6853 -0.5315 -3.2739 0.9083 32.7127 -6.8577 -25.8550 -0.5315 -3.2739 0.9083 25.4740 70.5187 -0.5976 -11.1436 -73.9814 9.9216 -7.2630 -7.7219 3.9526 9.4622 89.5842 -181.8184 -100.9148 9.5489 -187.2916 -12.3193 0.6294 14.7050 8.5694 -272.4090 -263.6271 -55.3496 -0.6457 -38.1638 7.1904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2275729 RMSD=3.269e-09 Dipole=-0.236909,0.2931508,0.1773701 Quadrupole=23.6257189,-5.4423835,-18.1833354,2.0550428,-5.2181062,-3.062748 PG=C01 [X(H13O6)] 0 0.0257732274 0.3665234483 -0.6595836867 0 -0.7416903006 -0.3163144211 -0.5894753562 0 0.8366372111 0.1590398006 -0.0562787159 0 4.8253184639 -1.1569325575 -0.7945488316 0 -4.7992104859 -0.9007375707 0.9168500305 0 -0.8779784215 3.4270823209 0.1724528246 0 2.0355658658 -0.0811797014 0.7647484997 0 2.0239410912 -0.5098279697 1.6259022327 0 -1.7902598128 -1.3559821141 -0.521019733 0 -1.965829337 -1.9426554232 -1.2632412853 0 2.9286571456 -0.2115957676 0.3702123732 0 -2.5877402527 -1.3400237928 0.0553755596 0 -3.9466419092 -1.3099231414 1.1002794265 0 -4.0916430419 -1.938731421 1.815677908 0 4.4863870637 -0.404507155 -0.298110324 0 5.2166720558 0.2156522323 -0.1990959888 0 -0.7848560713 2.8498899523 -0.5933049539 0 -0.7620032328 3.4143523526 -1.37417231 0 -0.2779454805 1.3151981511 -0.5973977679