Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF35 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5888,.4798,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.9261,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187261/Gau-2958.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187261/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF35 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 13 10 15 17 14 16 1.6794 0.9632 1.6266 1.6261 1.6778 0.9918 1.0026 1.0029 0.9604 0.9729 0.9728 1.8792 0.9604 1.8805 0.992 0.9616 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 8 14 14 11 16 16 12 99.8966 82.5857 158.2846 93.4766 101.823 101.817 100.3054 93.2058 157.8709 82.4081 102.0985 103.4879 95.087 104.0542 100.3744 94.9068 104.078 99.4361 103.4115 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 15 17 9 15 13 13 15 17 16 7 6 4 5 14 16 7 6 4 5 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.4744 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 179.7593 180.2614 166.6096 166.7882 177.3593 182.2969 179.5117 179.4688 178.9781 181.7478 175.7529 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 12 2 2 3 3 4 4 12 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 6 6 6 6 5 14 4 16 92.2727 -8.2965 -84.3239 -166.3456 88.9483 -13.0048 -91.4757 166.5712 11.2982 -90.655 169.5236 67.5704 -170.1515 -69.2029 91.2378 -167.8135 -11.537 89.4116 -88.9897 11.9589 166.9314 -92.1176 84.0643 8.4847 -9.5099 94.9147 9.9968 -94.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 274.5356152216 17 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= 198 RedAO= T EigKep= 3.35D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00124 0.00230 0.00261 0.00356 0.00667 0.00712 0.00967 0.01178 0.01757 0.01889 0.02067 0.02322 0.02471 0.02760 0.03495 0.03957 0.04182 0.04683 0.05394 0.06093 0.06449 0.06909 0.07362 0.07803 0.08215 0.08290 0.08471 0.08768 0.09818 0.10154 0.13265 0.16028 0.16364 0.42588 0.46292 0.46807 0.49196 0.51992 0.53728 0.54897 0.55095 0.55263 0.55443 0.56418 -7.51913020e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.18215 1.82254 3.10343 3.10315 3.18118 1.88621 1.90157 1.90167 1.82195 1.84987 1.84990 3.49913 1.82196 3.49838 1.88636 1.82297 1.82298 1.86381 1.41187 2.52781 1.46693 1.88415 1.88389 1.86425 1.63290 2.52715 1.41160 1.78739 1.82300 1.67359 1.83048 1.98729 1.67370 1.83043 1.98813 1.82303 3.12487 3.10313 3.15368 2.91538 2.91546 3.12485 3.11521 3.11929 3.09942 3.18375 3.09912 3.16792 1.71847 -0.13144 -1.57991 -2.71868 1.13146 -0.89579 -2.15697 2.09896 -0.23627 -2.26352 2.29644 0.26919 -2.29701 -0.26888 2.15682 -2.09823 0.23634 2.26448 -1.13108 0.89706 2.71819 -1.71943 1.57837 0.13009 0.15653 2.03266 -0.15663 -2.03295 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00045 -0.00000 0.00020 0.00030 -0.00030 0.00003 -0.00012 -0.00008 -0.00004 0.00003 0.00002 -0.00004 -0.00002 0.00014 0.00001 -0.00001 -0.00001 -0.00004 0.00032 -0.00035 -0.00068 0.00030 0.00032 -0.00004 -0.00015 -0.00031 0.00019 -0.00004 0.00003 0.00028 0.00019 0.00032 0.00013 0.00019 0.00028 0.00009 0.00010 0.00015 0.00015 -0.00009 0.00001 0.00003 0.00030 0.00003 0.00011 -0.00027 0.00005 -0.00035 -0.00058 -0.00100 -0.00130 -0.00081 0.00111 0.00062 0.00044 -0.00005 0.00074 0.00025 0.00042 -0.00006 -0.00033 0.00007 -0.00036 0.00005 -0.00070 -0.00030 -0.00093 -0.00053 0.00106 0.00084 0.00129 0.00124 -0.00046 -0.00007 0.00037 0.00003 0.00022 -0.00000 -0.00024 -0.00017 0.00033 0.00000 0.00011 0.00005 0.00003 -0.00005 -0.00005 0.00008 0.00002 0.00013 -0.00002 0.00000 -0.00000 0.00007 -0.00018 0.00001 0.00017 -0.00007 -0.00004 0.00003 0.00004 0.00005 -0.00000 0.00003 -0.00004 0.00010 -0.00008 -0.00002 0.00012 -0.00007 -0.00002 -0.00009 -0.00036 -0.00011 -0.00015 -0.00006 -0.00006 0.00005 -0.00028 -0.00016 -0.00024 0.00026 -0.00009 0.00035 -0.00008 0.00010 0.00043 0.00001 -0.00034 -0.00029 -0.00004 0.00002 -0.00009 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00000 0.00007 0.00004 0.00007 0.00004 0.00029 0.00038 0.00046 0.00033 -0.00031 -0.00035 0.00035 0.00037 -0.00023 -0.00000 -0.00004 0.00013 0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00004 -0.00000 0.00026 -0.00001 -0.00001 -0.00001 0.00002 0.00013 -0.00034 -0.00051 0.00023 0.00028 -0.00001 -0.00012 -0.00027 0.00018 -0.00001 -0.00001 0.00038 0.00011 0.00029 0.00025 0.00012 0.00025 0.00000 -0.00025 0.00003 -0.00000 -0.00015 -0.00005 0.00007 0.00002 -0.00013 -0.00014 -0.00002 -0.00004 0.00000 -0.00066 -0.00090 -0.00087 -0.00079 0.00077 0.00033 0.00040 -0.00004 0.00065 0.00021 0.00038 -0.00006 -0.00029 0.00008 -0.00033 0.00004 -0.00063 -0.00026 -0.00087 -0.00050 0.00136 0.00122 0.00175 0.00157 -0.00077 -0.00042 0.00071 0.00040 3.18192 1.82253 3.10339 3.10328 3.18120 1.88624 1.90156 1.90164 1.82195 1.84984 1.84986 3.49917 1.82196 3.49864 1.88635 1.82297 1.82297 1.86383 1.41201 2.52747 1.46642 1.88438 1.88417 1.86424 1.63278 2.52689 1.41178 1.78738 1.82299 1.67397 1.83058 1.98759 1.67395 1.83055 1.98838 1.82303 3.12462 3.10316 3.15368 2.91523 2.91541 3.12493 3.11523 3.11916 3.09928 3.18373 3.09908 3.16792 1.71781 -0.13234 -1.58078 -2.71948 1.13223 -0.89546 -2.15657 2.09892 -0.23562 -2.26331 2.29682 0.26913 -2.29731 -0.26880 2.15649 -2.09819 0.23571 2.26422 -1.13194 0.89656 2.71955 -1.71820 1.58012 0.13166 0.15576 2.03224 -0.15591 -2.03255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001795 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.551209e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 13 10 15 17 14 16 1.6839 0.9644 1.6423 1.6421 1.6834 0.9981 1.0063 1.0063 0.9641 0.9789 0.9789 1.8517 0.9641 1.8513 0.9982 0.9647 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 8 14 14 11 16 16 12 106.7885 80.8945 144.833 84.0489 107.9539 107.9389 106.8138 93.5582 144.7953 80.8785 102.4101 104.4505 95.8895 104.8785 113.8635 95.896 104.8757 113.9113 104.4518 -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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 1 1 1 1 7 7 2 4 5 8 11 12 2 4 5 8 11 9 15 13 13 15 17 9 15 13 13 15 16 7 6 4 5 14 16 7 6 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.042 -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 = 0.0 177.796 180.6924 167.0389 167.0438 179.041 178.4885 178.722 177.5836 182.4153 177.5668 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 12 2 2 3 3 4 4 12 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 6 6 6 6 5 14 4 98.4611 -7.5307 -90.5223 -155.769 64.8279 -51.3252 -123.5856 120.2614 -13.5373 -129.6904 131.5765 15.4234 -131.6092 -15.4054 123.5765 -120.2197 13.5412 129.745 -64.806 51.3978 155.7408 -98.5159 90.434 7.4535 8.9686 116.463 -8.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0135956120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5888,.4797,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.926,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; 0.000000 1.679440 0.000000 0.963190 2.074680 0.000000 1.626561 2.182018 2.053151 0.000000 1.626132 3.246411 2.052691 2.363437 0.000000 3.000194 3.969820 3.300390 4.490518 2.684154 0.000000 3.879449 5.099694 4.154123 3.016442 3.016633 5.646636 0.000000 3.359404 4.770245 3.663629 2.906790 2.207168 4.759136 0.972903 0.000000 2.669566 0.991765 2.988050 2.903078 4.223865 4.772254 5.891598 5.647921 0.000000 3.002992 1.533075 3.309115 2.688586 4.491010 5.479509 5.649713 5.565527 0.960414 0.000000 3.357031 4.363796 3.659154 2.205423 2.904898 5.562121 0.972812 1.513157 5.085391 4.762454 0.000000 1.677806 2.444851 2.078696 3.242960 2.176793 1.532478 5.094118 4.359260 3.274666 3.966296 4.763350 0.000000 2.629029 4.233825 2.982165 3.164252 1.002930 2.959375 2.834547 1.879225 5.202654 5.445483 3.048471 2.928186 0.000000 3.006998 4.430552 3.581469 3.495296 1.548840 2.950444 3.157419 2.259856 5.344314 5.607281 3.377084 3.068976 0.961584 0.000000 2.629125 2.932897 2.982147 1.002589 3.164905 5.445753 2.835971 3.051248 3.446708 2.962763 1.880474 4.229586 3.811835 4.094464 0.000000 3.007464 3.087275 3.582936 1.548774 3.486865 5.607350 3.140746 3.360045 3.479528 2.964673 2.248020 4.423993 4.081683 4.141811 0.961527 0.000000 2.667595 3.278081 2.980666 4.224675 2.899708 0.960422 5.890091 5.083871 3.988455 4.772835 5.646028 0.992020 3.444345 3.467141 5.204043 5.348351 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.672,.0002,.411;-1.7653,1.2243,.0548;-.7331,-.0017,1.3722;.4143,1.1821,.1484;.4128,-1.1813,.1438;-1.7511,-2.7394,-.1644;3.1846,-.0008,-.0094;2.5732,-.7576,-.0133;-2.3573,1.9941,-.1466;-1.753,2.7401,-.1746;2.5728,.7555,-.0015;-1.7611,-1.2205,.0386;1.0851,-1.9051,-.0295;1.0076,-2.0749,-.9728;1.086,1.9067,-.0213;1.0233,2.0669,-.9673;-2.3564,-1.9943,-.1373; 1.7957457 1.2008238 0.7347902 -19.10631 -19.10631 -19.10192 -19.10185 -19.10047 -19.06076 -1.00413 -0.99425 -0.99296 -0.98946 -0.98420 -0.91677 -0.51658 -0.51648 -0.50905 -0.50862 -0.50227 -0.42402 -0.40093 -0.39677 -0.38975 -0.38114 -0.37171 -0.30970 -0.30847 -0.30713 -0.30683 -0.30555 -0.27193 -0.26927 0.01365 0.05091 0.06032 0.08859 0.08918 0.10324 0.11467 0.13686 0.13726 0.14543 0.14797 0.16084 0.16307 0.17779 0.19092 0.19252 0.19579 0.20643 0.21804 0.22233 0.23332 0.24513 0.25849 0.25972 0.26397 0.27751 0.30486 0.31805 0.32446 0.32945 0.35027 0.35346 0.42101 0.44213 0.46449 0.50093 0.51886 0.52933 0.54581 0.57173 0.59665 0.60276 0.62376 0.64107 0.65312 0.66587 0.93180 0.95682 0.96836 0.96885 0.98211 0.98934 1.00581 1.00979 1.01607 1.02182 1.04878 1.05189 1.06699 1.08121 1.11089 1.12340 1.19053 1.23634 1.24899 1.25581 1.28069 1.28714 1.30549 1.31017 1.31628 1.34393 1.36858 1.38774 1.41503 1.43631 1.45777 1.46023 1.49365 1.51411 1.53530 1.54848 1.56547 1.57559 1.59493 1.62776 1.67385 1.70841 1.75369 1.75785 1.79653 1.80168 1.83923 2.04933 2.05696 2.06916 2.07940 2.11228 2.29000 2.33339 2.45644 2.49048 2.49589 2.56092 2.58156 2.59550 2.62509 2.63760 2.69501 2.76308 2.76981 2.80117 2.81599 2.84033 2.97998 3.09012 3.10314 3.10886 3.11516 3.13524 3.14247 3.14353 3.14412 3.16031 3.16429 3.20458 3.21405 3.23426 3.33549 3.33660 3.34973 3.36462 3.39591 3.66157 3.70831 3.71767 3.73839 3.77496 3.90748 3.91842 3.93518 3.96410 3.96683 3.98850 4.95155 4.95304 4.95448 5.04349 5.06969 5.22054 5.29052 5.33816 5.35387 5.35836 5.40350 5.44210 5.59792 5.65380 5.69748 5.70034 5.72605 5.75658 49.88598 49.90019 49.90754 49.93278 49.93815 50.03492 1-A. 1.4803 -0.0177 -2.0006 2.4888 -98.7157 -50.6807 -39.4424 0.0141 -6.4148 0.0600 -35.7694 12.2656 23.5039 0.0141 -6.4148 0.0600 -6.4235 -0.2709 -0.2258 14.5539 0.1491 1.5306 4.0498 -0.0421 -19.7363 -0.1488 -1644.8753 -658.1113 -51.6983 0.1875 -20.8213 -0.1502 -0.0876 -12.3148 0.1446 -394.7603 -201.0397 -117.3411 0.2727 -21.7500 -0.0179 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.4801,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; 0.000000 1.683919 0.000000 0.964446 2.168851 0.000000 1.642263 2.158085 2.145611 0.000000 1.642117 3.170661 2.145295 2.393390 0.000000 3.062359 3.747014 3.500162 4.455807 2.739286 0.000000 3.869963 4.777176 4.504535 3.013472 3.013712 5.287499 0.000000 3.348242 4.484909 3.967305 2.911135 2.196297 4.458345 0.978908 0.000000 2.681755 0.998139 3.110039 2.906955 4.127048 4.408462 5.472571 5.281957 0.000000 3.062790 1.551174 3.500022 2.740307 4.456821 5.160984 5.289414 5.269668 0.964140 0.000000 3.348185 4.083234 3.967349 2.196010 2.911309 5.267759 0.978923 1.525920 4.735554 4.459972 0.000000 1.683406 2.254248 2.168704 3.169979 2.157300 1.551248 4.776199 4.082464 3.013215 3.747088 4.483804 0.000000 2.647844 4.131436 3.095900 3.184132 1.006322 3.014390 2.813640 1.851658 5.060875 5.364369 3.040921 2.909945 0.000000 3.041621 4.339658 3.582828 3.791147 1.562632 2.405564 3.357384 2.409259 5.203081 5.614852 3.662098 2.754921 0.964677 0.000000 2.647932 2.910626 3.096238 1.006268 3.184121 5.362997 2.813263 3.040610 3.455254 3.015598 1.851261 4.130584 3.813015 4.465208 0.000000 3.041622 2.755345 3.582909 1.562561 3.791354 5.613503 3.357696 3.662447 3.032158 2.406799 2.409457 4.338811 4.465591 4.985344 0.964679 0.000000 2.681321 3.013134 3.109964 4.126360 2.906103 0.964136 5.471357 4.734578 3.585614 4.408535 5.280658 0.998217 3.454382 3.031430 5.059949 5.202166 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6552,-.0003,.7851;-1.6589,1.1264,.0377;-.8854,-.0005,1.7217;.4403,1.1969,.5332;.4414,-1.1965,.5336;-1.6818,-2.5811,-.5048;2.929,.0014,-.6745;2.3868,-.7618,-.3885;-2.2367,1.7917,-.4311;-1.6862,2.5799,-.5033;2.3858,.7641,-.389;-1.6569,-1.1278,.0373;1.13,-1.906,.3463;.713,-2.4923,-.2964;1.1282,1.907,.3454;.7101,2.4931,-.2968;-2.2337,-1.7939,-.4318; 1.7849993 1.2599708 0.8134171 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 5.82392822e-01 -6.96991933e-03 -7.87094062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.000819645 0.001066802 -0.000607803 -0.000518739 -0.004390593 -0.002649354 0.000324055 0.000916681 -0.002182496 0.003280376 -0.000514436 -0.000661198 0.000679622 0.002962840 0.000698571 0.000593688 -0.004031036 -0.001249499 -0.004732714 -0.002583893 -0.001557009 0.004663647 -0.001941926 -0.000776966 0.003975631 0.002692878 0.002593188 -0.003499024 0.002046297 0.001146310 0.000175676 0.004771550 0.001872809 -0.004378874 0.002369965 -0.000918548 -0.002042817 -0.002287172 -0.002390758 0.001001967 -0.002766053 0.002214819 -0.003836922 0.000143561 -0.001539417 -0.001119563 0.000405777 0.003541644 0.004614347 0.001138758 0.002465707 0.004771550 0.002502239 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400654341624 -458.400655911176 -0.000001569553 -458.400655918722 -0.000000007546 -458.400655928752 -0.000000010030 -458.400655929373 -0.000000000621 -458.400655929396 -0.000000000023 -458.400655929398 -0.000000000002 -458.400655929 7 4.568386784659e+02 -1.648693899913e+03 4.564863364331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT4385.500S Tue Jul 18 13:17:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.149579 0.443571 0.269913 0.442096 0.441645 0.304287 -0.775979 0.377279 -0.769574 0.304483 0.376455 0.439557 -0.768176 0.299564 -0.767952 0.299478 -0.767068 -1.00000 -19.10755 -19.10754 -19.10281 -19.10278 -19.09906 -19.06141 -1.00179 -0.99309 -0.99064 -0.98689 -0.98095 -0.91497 -0.51764 -0.51655 -0.51573 -0.50698 -0.49879 -0.42621 -0.40241 -0.39840 -0.38043 -0.37505 -0.36815 -0.31052 -0.31051 -0.30811 -0.30479 -0.30278 -0.27329 -0.26991 0.01282 0.04546 0.06547 0.08344 0.09913 0.10532 0.11772 0.13346 0.13382 0.14301 0.15476 0.17063 0.17676 0.17811 0.18160 0.19026 0.19403 0.20367 0.22710 0.23030 0.23954 0.23986 0.25667 0.25784 0.26671 0.27724 0.29160 0.30613 0.30817 0.31537 0.31754 0.32878 0.37144 0.38517 0.45459 0.51837 0.52916 0.53755 0.55737 0.57389 0.58598 0.58699 0.60327 0.62739 0.62816 0.64192 0.94230 0.94452 0.96498 0.97375 0.97748 0.98336 0.99932 1.01324 1.02250 1.03311 1.04229 1.05586 1.06567 1.07167 1.09200 1.11398 1.19202 1.22855 1.23877 1.25147 1.26167 1.28605 1.29506 1.32386 1.32544 1.34523 1.38987 1.39341 1.42355 1.42403 1.46088 1.46489 1.48736 1.51759 1.52718 1.54044 1.56996 1.58696 1.61174 1.61182 1.68083 1.68923 1.69716 1.74257 1.79813 1.79826 1.86224 2.05073 2.06253 2.07580 2.08039 2.10204 2.28119 2.33879 2.43398 2.46953 2.47017 2.54421 2.55254 2.56656 2.59355 2.62372 2.69609 2.74475 2.75327 2.78621 2.81336 2.85406 2.94276 3.06844 3.07917 3.09084 3.10366 3.12682 3.13167 3.14311 3.14420 3.16123 3.17133 3.20068 3.21344 3.22182 3.32628 3.32970 3.33483 3.34540 3.38217 3.67248 3.70277 3.71579 3.73186 3.74919 3.88965 3.91134 3.92650 3.93998 3.94585 3.96878 4.95032 4.95739 4.95837 5.00707 5.02068 5.19082 5.23802 5.33722 5.34285 5.35073 5.39689 5.41645 5.61341 5.63066 5.68060 5.68689 5.71299 5.72644 49.87957 49.88550 49.90707 49.91513 49.92688 50.02189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.113178 0.418939 0.280136 0.419369 0.419391 0.304770 -0.786414 0.383372 -0.758017 0.304785 0.383407 0.418973 -0.767416 0.308675 -0.767358 0.308693 -0.758126 -1.00000 -1.92969782e-01 1.29001546e-03 2.35101141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4905 0.0033 0.5976 0.7731 -95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043 -34.9811 21.0322 13.9489 -0.0355 -3.9774 0.0043 -5.1908 0.0497 10.7842 2.3054 -0.0033 28.0252 -5.8217 0.0005 -24.5575 0.0308 -1413.9095 -504.1939 -116.0352 -0.1040 14.1644 -0.3117 0.0139 -6.6341 0.0043 -345.6413 -212.1598 -135.7428 0.0273 -24.3708 -0.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.4006559 1.807E-9 1.366E-5 -14.2600865,6.676219,7.5838675,-15.7368598,-10.4176199,-3.7525823 C01 [X(H11O6)] 0.1726096 0.1832799 -0.1706633 -0.000015130 0.000005999 -0.000007549 0.000002794 -0.000007919 0.000016696 0.000002851 -0.000001133 0.000005380 0.000028328 0.000015983 -0.000013009 0.000011590 -0.000003631 -0.000018507 -0.000003355 -0.000006876 0.000004107 0.000016701 0.000021928 -0.000028219 -0.000020274 0.000002076 -0.000014755 -0.000001154 -0.000010067 0.000017127 -0.000008898 -0.000005437 0.000009126 -0.000013466 -0.000016769 -0.000019717 0.000030864 -0.000013912 0.000026873 -0.000005903 0.000017247 0.000014621 -0.000002905 -0.000004315 -0.000009898 0.000002754 0.000000940 0.000008440 -0.000008801 0.000002087 -0.000008861 -0.000015995 0.000003799 0.000018147 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.48,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF35 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.4801,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; Optimization acidity/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF35/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 13 10 15 17 14 16 1.6839 0.9644 1.6423 1.6421 1.6834 0.9981 1.0063 1.0063 0.9641 0.9789 0.9789 1.8517 0.9641 1.8513 0.9982 0.9647 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 8 14 14 11 16 16 12 106.7885 80.8945 144.833 84.0489 107.9539 107.9389 106.8138 93.5582 144.7953 80.8785 102.4101 104.4505 95.8895 104.8785 113.8635 95.896 104.8757 113.9113 104.4518 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 15 17 9 15 13 13 15 17 16 7 6 4 5 14 16 7 6 4 5 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.042 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 177.796 180.6924 167.0389 167.0438 179.041 178.4885 178.722 177.5836 182.4153 177.5668 181.5082 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 12 2 2 3 3 4 4 12 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 6 6 6 6 5 14 4 16 98.4611 -7.5307 -90.5223 -155.769 64.8279 -51.3252 -123.5856 120.2614 -13.5373 -129.6904 131.5765 15.4234 -131.6092 -15.4054 123.5765 -120.2197 13.5412 129.745 -64.806 51.3978 155.7408 -98.5159 90.434 7.4535 8.9686 116.463 -8.974 -116.4795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00040 0.00054 0.00079 0.00129 0.00189 0.00288 0.00291 0.00497 0.00542 0.00603 0.00682 0.00812 0.00895 0.00916 0.01283 0.01525 0.01638 0.01744 0.01866 0.01930 0.02107 0.02138 0.02531 0.02579 0.02675 0.03002 0.03093 0.04646 0.06410 0.07289 0.07727 0.09364 0.13286 0.13356 0.38242 0.38333 0.41776 0.42413 0.45636 0.46603 0.52447 0.52852 0.52869 0.53033 0.53043 Angle between quadratic step and forces= 70.65 degrees. 1 2 3 0.00190783 0.00000243 0.00000000 0.00000190 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.18215 1.82254 3.10343 3.10315 3.18118 1.88621 1.90157 1.90167 1.82195 1.84987 1.84990 3.49913 1.82196 3.49838 1.88636 1.82297 1.82298 1.86381 1.41187 2.52781 1.46693 1.88415 1.88389 1.86425 1.63290 2.52715 1.41160 1.78739 1.82300 1.67359 1.83048 1.98729 1.67370 1.83043 1.98813 1.82303 3.12487 3.10313 3.15368 2.91538 2.91546 3.12485 3.11521 3.11929 3.09942 3.18375 3.09912 3.16792 1.71847 -0.13144 -1.57991 -2.71868 1.13146 -0.89579 -2.15697 2.09896 -0.23627 -2.26352 2.29644 0.26919 -2.29701 -0.26888 2.15682 -2.09823 0.23634 2.26448 -1.13108 0.89706 2.71819 -1.71943 1.57837 0.13009 0.15653 2.03266 -0.15663 -2.03295 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00001 -0.00055 -0.00026 0.00133 -0.00004 0.00011 0.00000 0.00002 -0.00004 -0.00006 -0.00023 0.00001 0.00044 -0.00019 -0.00001 -0.00002 0.00114 -0.00018 -0.00161 -0.00099 -0.00011 0.00044 0.00040 0.00004 -0.00036 0.00008 -0.00002 -0.00004 0.00138 0.00010 0.00191 0.00123 0.00015 0.00089 -0.00007 -0.00036 -0.00031 0.00030 -0.00030 -0.00033 -0.00040 -0.00020 0.00009 -0.00038 0.00001 0.00022 0.00017 -0.00131 -0.00101 -0.00122 -0.00120 0.00317 0.00074 0.00333 0.00090 0.00327 0.00083 0.00290 0.00047 -0.00165 -0.00029 -0.00285 -0.00148 -0.00326 -0.00190 -0.00331 -0.00195 0.00129 0.00220 0.00274 0.00261 -0.00306 -0.00194 0.00303 0.00213 0.00033 -0.00001 -0.00055 -0.00026 0.00133 -0.00004 0.00011 0.00000 0.00002 -0.00004 -0.00006 -0.00023 0.00001 0.00044 -0.00019 -0.00001 -0.00002 0.00114 -0.00018 -0.00161 -0.00099 -0.00011 0.00044 0.00040 0.00004 -0.00036 0.00008 -0.00002 -0.00004 0.00138 0.00010 0.00191 0.00123 0.00015 0.00089 -0.00007 -0.00036 -0.00031 0.00030 -0.00030 -0.00033 -0.00040 -0.00020 0.00009 -0.00038 0.00001 0.00022 0.00017 -0.00131 -0.00101 -0.00122 -0.00120 0.00317 0.00074 0.00333 0.00090 0.00327 0.00083 0.00290 0.00047 -0.00165 -0.00029 -0.00285 -0.00148 -0.00326 -0.00190 -0.00331 -0.00195 0.00129 0.00220 0.00274 0.00261 -0.00306 -0.00194 0.00303 0.00213 3.18248 1.82253 3.10287 3.10289 3.18250 1.88617 1.90168 1.90168 1.82197 1.84983 1.84983 3.49890 1.82197 3.49882 1.88616 1.82296 1.82296 1.86495 1.41169 2.52620 1.46594 1.88404 1.88433 1.86465 1.63294 2.52679 1.41168 1.78737 1.82297 1.67497 1.83057 1.98920 1.67493 1.83058 1.98902 1.82295 3.12451 3.10281 3.15398 2.91508 2.91514 3.12445 3.11501 3.11937 3.09904 3.18376 3.09934 3.16809 1.71716 -0.13245 -1.58113 -2.71988 1.13463 -0.89506 -2.15364 2.09986 -0.23300 -2.26269 2.29934 0.26966 -2.29866 -0.26916 2.15397 -2.09971 0.23308 2.26258 -1.13439 0.89511 2.71948 -1.71723 1.58112 0.13270 0.15347 2.03072 -0.15360 -2.03082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.006368 0.001907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179755e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.9757949936 17 17 17 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) -0.0137523813 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.683919 0.000000 0.964446 2.168851 0.000000 1.642263 2.158085 2.145611 0.000000 1.642117 3.170661 2.145295 2.393390 0.000000 3.062359 3.747014 3.500162 4.455807 2.739286 0.000000 3.869963 4.777176 4.504535 3.013472 3.013712 5.287499 0.000000 3.348242 4.484909 3.967305 2.911135 2.196297 4.458345 0.978908 0.000000 2.681755 0.998139 3.110039 2.906955 4.127048 4.408462 5.472571 5.281957 0.000000 3.062790 1.551174 3.500022 2.740307 4.456821 5.160984 5.289414 5.269668 0.964140 0.000000 3.348185 4.083234 3.967349 2.196010 2.911309 5.267759 0.978923 1.525920 4.735554 4.459972 0.000000 1.683406 2.254248 2.168704 3.169979 2.157300 1.551248 4.776199 4.082464 3.013215 3.747088 4.483804 0.000000 2.647844 4.131436 3.095900 3.184132 1.006322 3.014390 2.813640 1.851658 5.060875 5.364369 3.040921 2.909945 0.000000 3.041621 4.339658 3.582828 3.791147 1.562632 2.405564 3.357384 2.409259 5.203081 5.614852 3.662098 2.754921 0.964677 0.000000 2.647932 2.910626 3.096238 1.006268 3.184121 5.362997 2.813263 3.040610 3.455254 3.015598 1.851261 4.130584 3.813015 4.465208 0.000000 3.041622 2.755345 3.582909 1.562561 3.791354 5.613503 3.357696 3.662447 3.032158 2.406799 2.409457 4.338811 4.465591 4.985344 0.964679 0.000000 2.681321 3.013134 3.109964 4.126360 2.906103 0.964136 5.471357 4.734578 3.585614 4.408535 5.280658 0.998217 3.454382 3.031430 5.059949 5.202166 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6552,-.0003,.7851;-1.6589,1.1264,.0377;-.8854,-.0005,1.7217;.4403,1.1969,.5332;.4414,-1.1965,.5336;-1.6818,-2.5811,-.5048;2.929,.0014,-.6745;2.3868,-.7618,-.3885;-2.2367,1.7917,-.4311;-1.6862,2.5799,-.5033;2.3858,.7641,-.389;-1.6569,-1.1278,.0373;1.13,-1.906,.3463;.713,-2.4923,-.2964;1.1282,1.907,.3454;.7101,2.4931,-.2968;-2.2337,-1.7939,-.4318; 1.7849993 1.2599708 0.8134171 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400655929401 -458.400655929 1 4.568386760043e+02 -1.648693902142e+03 4.564863411242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.08D+01 1.95D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.70D+00 2.44D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.91D-02 2.18D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.94D-05 1.05D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.09D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.55D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 2.01D-13 6.75D-08. 2 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 2.62D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.887 -0.006 75.889 -0.333 0.002 65.691 63.449 -0.007 69.983 0.028 0.002 59.971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1197S Tue Jul 18 13:19:37 2023 -19.10755 -19.10754 -19.10281 -19.10278 -19.09906 -19.06141 -1.00179 -0.99309 -0.99064 -0.98689 -0.98095 -0.91497 -0.51764 -0.51655 -0.51573 -0.50698 -0.49879 -0.42621 -0.40241 -0.39840 -0.38043 -0.37505 -0.36815 -0.31052 -0.31051 -0.30811 -0.30479 -0.30278 -0.27329 -0.26991 0.01282 0.04546 0.06547 0.08344 0.09913 0.10532 0.11772 0.13346 0.13382 0.14301 0.15476 0.17063 0.17676 0.17811 0.18160 0.19026 0.19403 0.20367 0.22710 0.23030 0.23954 0.23986 0.25667 0.25784 0.26671 0.27724 0.29160 0.30613 0.30817 0.31537 0.31754 0.32878 0.37144 0.38517 0.45459 0.51837 0.52916 0.53755 0.55737 0.57389 0.58598 0.58699 0.60327 0.62739 0.62816 0.64192 0.94230 0.94452 0.96498 0.97375 0.97748 0.98336 0.99932 1.01324 1.02250 1.03311 1.04229 1.05586 1.06567 1.07167 1.09200 1.11398 1.19202 1.22855 1.23877 1.25147 1.26167 1.28605 1.29506 1.32386 1.32544 1.34523 1.38987 1.39341 1.42355 1.42403 1.46088 1.46489 1.48736 1.51759 1.52718 1.54044 1.56996 1.58696 1.61174 1.61182 1.68083 1.68923 1.69716 1.74257 1.79813 1.79826 1.86224 2.05073 2.06253 2.07580 2.08039 2.10204 2.28119 2.33879 2.43398 2.46953 2.47017 2.54421 2.55254 2.56656 2.59355 2.62372 2.69609 2.74475 2.75327 2.78621 2.81336 2.85406 2.94276 3.06844 3.07917 3.09084 3.10366 3.12682 3.13167 3.14311 3.14420 3.16123 3.17133 3.20068 3.21344 3.22182 3.32628 3.32970 3.33483 3.34540 3.38217 3.67248 3.70277 3.71579 3.73186 3.74919 3.88965 3.91134 3.92650 3.93998 3.94585 3.96878 4.95032 4.95739 4.95837 5.00707 5.02068 5.19082 5.23802 5.33722 5.34285 5.35073 5.39689 5.41645 5.61341 5.63066 5.68060 5.68689 5.71299 5.72644 49.87957 49.88550 49.90707 49.91513 49.92688 50.02189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.113178 0.418939 0.280136 0.419369 0.419391 0.304770 -0.786414 0.383372 -0.758017 0.304785 0.383407 0.418973 -0.767416 0.308675 -0.767358 0.308693 -0.758126 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.833042 -0.019635 -0.034293 -0.039350 -0.039296 -0.034384 -1.00000 -1.92969695e-01 1.29003561e-03 2.35100958e-01 6.98871519e+01 -5.93440441e-03 7.58891702e+01 -3.32988105e-01 2.27098644e-03 6.56911994e+01 -5.3253 -0.0005 0.0001 0.0012 5.3884 11.7808 32.0432 32.9166 65.7256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5190 31.5729 65.5622 89.5888 107.4768 107.9930 162.8723 168.3459 175.4565 191.9937 217.0794 255.9086 259.3804 269.8829 278.1607 300.5781 426.3156 458.6104 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22 0.107018e+01 0.029458 0.067829 23 0.105827e+01 0.024595 0.056633 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.641671e+06 5.807312 13.371830 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4905 0.0033 0.5976 0.7731 -95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043 -34.9811 21.0322 13.9489 -0.0355 -3.9774 0.0043 -5.1908 0.0497 10.7842 2.3054 -0.0033 28.0252 -5.8217 0.0005 -24.5575 0.0308 -1413.9096 -504.1939 -116.0352 -0.1040 14.1644 -0.3117 0.0139 -6.6341 0.0043 -345.6413 -212.1598 -135.7428 0.0273 -24.3708 -0.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.4006559 1.195E-9 1.366E-5 0.1313712 0.1462294 -458.2544265 -458.2534823 -458.3110032 -14.2600863,6.6762189,7.5838674,-15.7368591,-10.4176199,-3.7525826 C01 [X(H11O6)] 0.1726095 0.1832798 -0.1706632 -1.7126915 0.1414588 -0.1187734 0.1459927 -1.6193355 -0.3559923 -0.1303308 -0.3636557 -1.1494375 0.3411992 0.0309264 0.0174313 0.0554304 0.786058 0.44247 0.0552913 0.4858385 0.95722 0.3448367 -0.022331 0.0522643 -0.0226487 0.2946355 0.0967181 0.0530821 0.0972871 0.1896375 1.3268097 -0.1969774 -0.2688454 -0.2044305 0.439096 0.0302196 -0.3326681 0.0442883 0.4207249 0.3978971 0.1675282 -0.006473 0.200407 1.3906904 0.2245026 -0.0073211 0.167533 0.3984993 0.3724176 -0.0626618 -0.0645413 -0.0048742 0.2833446 -0.0516216 -0.0498419 -0.0875783 0.3912726 -1.0161658 0.0760293 0.0314308 0.0786333 -1.0773571 -0.051289 0.024863 -0.0556718 -0.9658593 0.7976718 -0.0612713 -0.1438485 -0.1340275 0.3843164 0.0483439 -0.1468165 0.0184453 0.4859229 -0.6425049 -0.0579783 0.0143468 -0.0443529 -1.1322702 -0.2065587 0.0282755 -0.2459781 -1.1979479 0.2331167 0.0488333 0.004588 0.0067698 0.4148977 -0.0385222 -0.0500074 -0.0289789 0.3991488 0.3809071 0.0224299 0.0261896 0.0923087 0.8645368 0.0301003 0.0364529 0.0648225 0.4227774 1.0104204 -0.3696764 0.2196883 -0.4222357 0.5882362 -0.1766864 0.2533071 -0.1726418 0.4866622 -0.9623266 -0.0973709 0.1969451 -0.0969597 -1.4079842 -0.1400031 0.20097 -0.1395718 -0.835422 0.313385 0.043551 -0.081521 -0.0114456 0.376036 -0.0056635 -0.0855616 0.0398783 0.3581743 -1.3472728 0.0981507 0.232472 0.0955536 -1.1173378 0.0364271 0.2336435 0.0394446 -0.7408163 0.3583136 -0.0397427 -0.0753897 -0.0082726 0.3942043 -0.0569911 -0.0114251 -0.0627983 0.2950463 -1.1960133 0.2791022 -0.0359638 0.2741519 -0.8617671 0.1745463 -0.0719128 0.1993371 -0.9156033 71.5571446|-2.4452357|73.1458298|-1.0833155|2.8625222|66.7645472 -0.000015126 0.000006009 -0.000007570 0.000002792 -0.000007924 0.000016692 0.000002846 -0.000001142 0.000005394 0.000028343 0.000015979 -0.000013012 0.000011592 -0.000003612 -0.000018502 -0.000003354 -0.000006873 0.000004107 0.000016720 0.000021941 -0.000028223 -0.000020296 0.000002083 -0.000014747 -0.000001159 -0.000010058 0.000017136 -0.000008891 -0.000005438 0.000009124 -0.000013466 -0.000016792 -0.000019721 0.000030858 -0.000013910 0.000026873 -0.000005907 0.000017231 0.000014611 -0.000002901 -0.000004320 -0.000009894 0.000002738 0.000000945 0.000008440 -0.000008802 0.000002089 -0.000008856 -0.000015987 0.000003792 0.000018148 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.48,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.4801,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.9757949936 17 17 17 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) -0.0137523813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.683919 0.000000 0.964446 2.168851 0.000000 1.642263 2.158085 2.145611 0.000000 1.642117 3.170661 2.145295 2.393390 0.000000 3.062359 3.747014 3.500162 4.455807 2.739286 0.000000 3.869963 4.777176 4.504535 3.013472 3.013712 5.287499 0.000000 3.348242 4.484909 3.967305 2.911135 2.196297 4.458345 0.978908 0.000000 2.681755 0.998139 3.110039 2.906955 4.127048 4.408462 5.472571 5.281957 0.000000 3.062790 1.551174 3.500022 2.740307 4.456821 5.160984 5.289414 5.269668 0.964140 0.000000 3.348185 4.083234 3.967349 2.196010 2.911309 5.267759 0.978923 1.525920 4.735554 4.459972 0.000000 1.683406 2.254248 2.168704 3.169979 2.157300 1.551248 4.776199 4.082464 3.013215 3.747088 4.483804 0.000000 2.647844 4.131436 3.095900 3.184132 1.006322 3.014390 2.813640 1.851658 5.060875 5.364369 3.040921 2.909945 0.000000 3.041621 4.339658 3.582828 3.791147 1.562632 2.405564 3.357384 2.409259 5.203081 5.614852 3.662098 2.754921 0.964677 0.000000 2.647932 2.910626 3.096238 1.006268 3.184121 5.362997 2.813263 3.040610 3.455254 3.015598 1.851261 4.130584 3.813015 4.465208 0.000000 3.041622 2.755345 3.582909 1.562561 3.791354 5.613503 3.357696 3.662447 3.032158 2.406799 2.409457 4.338811 4.465591 4.985344 0.964679 0.000000 2.681321 3.013134 3.109964 4.126360 2.906103 0.964136 5.471357 4.734578 3.585614 4.408535 5.280658 0.998217 3.454382 3.031430 5.059949 5.202166 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6552,-.0003,.7851;-1.6589,1.1264,.0377;-.8854,-.0005,1.7217;.4403,1.1969,.5332;.4414,-1.1965,.5336;-1.6818,-2.5811,-.5048;2.929,.0014,-.6745;2.3868,-.7618,-.3885;-2.2367,1.7917,-.4311;-1.6862,2.5799,-.5033;2.3858,.7641,-.389;-1.6569,-1.1278,.0373;1.13,-1.906,.3463;.713,-2.4923,-.2964;1.1282,1.907,.3454;.7101,2.4931,-.2968;-2.2337,-1.7939,-.4318; 1.7849993 1.2599708 0.8134171 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400655929403 -458.400655929 1 4.568386798830e+02 -1.648693903250e+03 4.564863383537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT39.300S Tue Jul 18 13:19:42 2023 -19.10755 -19.10754 -19.10281 -19.10278 -19.09906 -19.06141 -1.00179 -0.99309 -0.99064 -0.98689 -0.98095 -0.91497 -0.51764 -0.51655 -0.51573 -0.50698 -0.49879 -0.42621 -0.40241 -0.39840 -0.38043 -0.37505 -0.36815 -0.31052 -0.31051 -0.30811 -0.30479 -0.30278 -0.27329 -0.26991 0.01282 0.04546 0.06547 0.08344 0.09913 0.10532 0.11772 0.13346 0.13382 0.14301 0.15476 0.17063 0.17676 0.17811 0.18160 0.19026 0.19403 0.20367 0.22710 0.23030 0.23954 0.23986 0.25667 0.25784 0.26671 0.27724 0.29160 0.30613 0.30817 0.31537 0.31754 0.32878 0.37144 0.38517 0.45459 0.51837 0.52916 0.53755 0.55737 0.57389 0.58598 0.58699 0.60327 0.62739 0.62816 0.64192 0.94230 0.94452 0.96498 0.97375 0.97748 0.98336 0.99932 1.01324 1.02250 1.03311 1.04229 1.05586 1.06567 1.07167 1.09200 1.11398 1.19202 1.22855 1.23877 1.25147 1.26167 1.28605 1.29506 1.32386 1.32544 1.34523 1.38987 1.39341 1.42355 1.42403 1.46088 1.46489 1.48736 1.51759 1.52718 1.54044 1.56996 1.58696 1.61174 1.61182 1.68083 1.68923 1.69716 1.74257 1.79813 1.79826 1.86224 2.05073 2.06253 2.07580 2.08039 2.10204 2.28119 2.33879 2.43398 2.46953 2.47017 2.54421 2.55254 2.56656 2.59355 2.62372 2.69609 2.74475 2.75327 2.78621 2.81336 2.85406 2.94276 3.06844 3.07917 3.09084 3.10366 3.12682 3.13167 3.14311 3.14420 3.16123 3.17133 3.20068 3.21344 3.22182 3.32628 3.32970 3.33483 3.34540 3.38217 3.67248 3.70277 3.71579 3.73186 3.74919 3.88965 3.91134 3.92650 3.93998 3.94585 3.96878 4.95032 4.95739 4.95837 5.00707 5.02068 5.19082 5.23802 5.33722 5.34285 5.35073 5.39689 5.41645 5.61341 5.63066 5.68060 5.68689 5.71299 5.72644 49.87957 49.88550 49.90707 49.91513 49.92688 50.02189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.113178 0.418939 0.280136 0.419369 0.419391 0.304770 -0.786414 0.383372 -0.758017 0.304785 0.383407 0.418973 -0.767416 0.308675 -0.767358 0.308693 -0.758126 -1.00000 -0.4905 0.0033 0.5976 0.7731 -95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043 -34.9812 21.0322 13.9489 -0.0355 -3.9774 0.0043 -5.1908 0.0497 10.7842 2.3054 -0.0033 28.0252 -5.8217 0.0005 -24.5575 0.0308 -1413.9095 -504.1939 -116.0352 -0.1040 14.1644 -0.3117 0.0139 -6.6341 0.0043 -345.6413 -212.1598 -135.7428 0.0273 -24.3708 -0.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF35 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006559 RMSD=1.840e-09 Dipole=0.1726095,0.1832799,-0.1706634 Quadrupole=-14.260087,6.6762191,7.5838678,-15.7368604,-10.4176197,-3.752582 PG=C01 [X(H11O6)] 0 0.5527236061 0.5791647628 -0.5413818516 0 0.7834139863 1.654935122 0.7334057104 0 0.7855327796 1.0510065098 -1.3496646788 0 -1.0176505586 0.9124158563 -0.1951213711 0 0.2399656916 -0.9828763011 -0.939826445 0 2.7308704348 -1.4800497205 0.0857965554 0 -2.551453598 -1.6768997674 -0.0405105301 0 -1.6780893837 -1.9143938966 -0.4134608984 0 0.9059363948 2.2725132757 1.5079163244 0 0.0208431833 2.6087715671 1.6898696988 0 -2.4796462366 -0.7059634338 0.0615478845 0 1.9670386854 -0.130943725 0.0324761487 0 0.0205589341 -1.94224183 -1.1499770849 0 0.6576320651 -2.4589711067 -0.642306214 0 -1.9828996826 1.0772326241 0.0366202641 0 -1.9613674079 1.4893543449 0.9085709471 0 2.7887841415 -0.5680600704 0.3931723457 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.4801,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.9757949936 17 17 17 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) -0.0137523813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.683919 0.000000 0.964446 2.168851 0.000000 1.642263 2.158085 2.145611 0.000000 1.642117 3.170661 2.145295 2.393390 0.000000 3.062359 3.747014 3.500162 4.455807 2.739286 0.000000 3.869963 4.777176 4.504535 3.013472 3.013712 5.287499 0.000000 3.348242 4.484909 3.967305 2.911135 2.196297 4.458345 0.978908 0.000000 2.681755 0.998139 3.110039 2.906955 4.127048 4.408462 5.472571 5.281957 0.000000 3.062790 1.551174 3.500022 2.740307 4.456821 5.160984 5.289414 5.269668 0.964140 0.000000 3.348185 4.083234 3.967349 2.196010 2.911309 5.267759 0.978923 1.525920 4.735554 4.459972 0.000000 1.683406 2.254248 2.168704 3.169979 2.157300 1.551248 4.776199 4.082464 3.013215 3.747088 4.483804 0.000000 2.647844 4.131436 3.095900 3.184132 1.006322 3.014390 2.813640 1.851658 5.060875 5.364369 3.040921 2.909945 0.000000 3.041621 4.339658 3.582828 3.791147 1.562632 2.405564 3.357384 2.409259 5.203081 5.614852 3.662098 2.754921 0.964677 0.000000 2.647932 2.910626 3.096238 1.006268 3.184121 5.362997 2.813263 3.040610 3.455254 3.015598 1.851261 4.130584 3.813015 4.465208 0.000000 3.041622 2.755345 3.582909 1.562561 3.791354 5.613503 3.357696 3.662447 3.032158 2.406799 2.409457 4.338811 4.465591 4.985344 0.964679 0.000000 2.681321 3.013134 3.109964 4.126360 2.906103 0.964136 5.471357 4.734578 3.585614 4.408535 5.280658 0.998217 3.454382 3.031430 5.059949 5.202166 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6552,-.0003,.7851;-1.6589,1.1264,.0377;-.8854,-.0005,1.7217;.4403,1.1969,.5332;.4414,-1.1965,.5336;-1.6818,-2.5811,-.5048;2.929,.0014,-.6745;2.3868,-.7618,-.3885;-2.2367,1.7917,-.4311;-1.6862,2.5799,-.5033;2.3858,.7641,-.389;-1.6569,-1.1278,.0373;1.13,-1.906,.3463;.713,-2.4923,-.2964;1.1282,1.907,.3454;.7101,2.4931,-.2968;-2.2337,-1.7939,-.4318; 1.7849993 1.2599708 0.8134171 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400655929402 -458.400655929 1 4.568386798830e+02 -1.648693903250e+03 4.564863383537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT264.600S Tue Jul 18 13:20:20 2023 -19.10755 -19.10754 -19.10281 -19.10278 -19.09906 -19.06141 -1.00179 -0.99309 -0.99064 -0.98689 -0.98095 -0.91497 -0.51764 -0.51655 -0.51573 -0.50698 -0.49879 -0.42621 -0.40241 -0.39840 -0.38043 -0.37505 -0.36815 -0.31052 -0.31051 -0.30811 -0.30479 -0.30278 -0.27329 -0.26991 0.01282 0.04546 0.06547 0.08344 0.09913 0.10532 0.11772 0.13346 0.13382 0.14301 0.15476 0.17063 0.17676 0.17811 0.18160 0.19026 0.19403 0.20367 0.22710 0.23030 0.23954 0.23986 0.25667 0.25784 0.26671 0.27724 0.29160 0.30613 0.30817 0.31537 0.31754 0.32878 0.37144 0.38517 0.45459 0.51837 0.52916 0.53755 0.55737 0.57389 0.58598 0.58699 0.60327 0.62739 0.62816 0.64192 0.94230 0.94452 0.96498 0.97375 0.97748 0.98336 0.99932 1.01324 1.02250 1.03311 1.04229 1.05586 1.06567 1.07167 1.09200 1.11398 1.19202 1.22855 1.23877 1.25147 1.26167 1.28605 1.29506 1.32386 1.32544 1.34523 1.38987 1.39341 1.42355 1.42403 1.46088 1.46489 1.48736 1.51759 1.52718 1.54044 1.56996 1.58696 1.61174 1.61182 1.68083 1.68923 1.69716 1.74257 1.79813 1.79826 1.86224 2.05073 2.06253 2.07580 2.08039 2.10204 2.28119 2.33879 2.43398 2.46953 2.47017 2.54421 2.55254 2.56656 2.59355 2.62372 2.69609 2.74475 2.75327 2.78621 2.81336 2.85406 2.94276 3.06844 3.07917 3.09084 3.10366 3.12682 3.13167 3.14311 3.14420 3.16123 3.17133 3.20068 3.21344 3.22182 3.32628 3.32970 3.33483 3.34540 3.38217 3.67248 3.70277 3.71579 3.73186 3.74919 3.88965 3.91134 3.92650 3.93998 3.94585 3.96878 4.95032 4.95739 4.95837 5.00707 5.02068 5.19082 5.23802 5.33722 5.34285 5.35073 5.39689 5.41645 5.61341 5.63066 5.68060 5.68689 5.71299 5.72644 49.87957 49.88550 49.90707 49.91513 49.92688 50.02189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.113178 0.418939 0.280136 0.419369 0.419391 0.304770 -0.786414 0.383372 -0.758017 0.304785 0.383407 0.418973 -0.767416 0.308675 -0.767358 0.308693 -0.758126 -1.00000 -0.4905 0.0033 0.5976 0.7731 -95.1033 -39.0899 -46.1732 -0.0355 -3.9774 0.0043 -34.9812 21.0322 13.9489 -0.0355 -3.9774 0.0043 -5.1908 0.0497 10.7842 2.3054 -0.0033 28.0252 -5.8217 0.0005 -24.5575 0.0308 -1413.9095 -504.1939 -116.0352 -0.1040 14.1644 -0.3117 0.0139 -6.6341 0.0043 -345.6413 -212.1598 -135.7428 0.0273 -24.3708 -0.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF35 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006559 RMSD=1.840e-09 Dipole=0.1726095,0.1832799,-0.1706634 Quadrupole=-14.260087,6.6762191,7.5838678,-15.7368604,-10.4176197,-3.752582 PG=C01 [X(H11O6)] 0 0.5527236061 0.5791647628 -0.5413818516 0 0.7834139863 1.654935122 0.7334057104 0 0.7855327796 1.0510065098 -1.3496646788 0 -1.0176505586 0.9124158563 -0.1951213711 0 0.2399656916 -0.9828763011 -0.939826445 0 2.7308704348 -1.4800497205 0.0857965554 0 -2.551453598 -1.6768997674 -0.0405105301 0 -1.6780893837 -1.9143938966 -0.4134608984 0 0.9059363948 2.2725132757 1.5079163244 0 0.0208431833 2.6087715671 1.6898696988 0 -2.4796462366 -0.7059634338 0.0615478845 0 1.9670386854 -0.130943725 0.0324761487 0 0.0205589341 -1.94224183 -1.1499770849 0 0.6576320651 -2.4589711067 -0.642306214 0 -1.9828996826 1.0772326241 0.0366202641 0 -1.9613674079 1.4893543449 0.9085709471 0 2.7887841415 -0.5680600704 0.3931723457 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5527,.5792,-.5414;.7834,1.6549,.7334;.7855,1.051,-1.3497;-1.0177,.9124,-.1951;.24,-.9829,-.9398;2.7309,-1.4801,.0858;-2.5515,-1.6769,-.0405;-1.6781,-1.9144,-.4135;.9059,2.2725,1.5079;.0208,2.6088,1.6899;-2.4796,-.706,.0615;1.967,-.1309,.0325;.0206,-1.9422,-1.15;.6576,-2.459,-.6423;-1.9829,1.0772,.0366;-1.9614,1.4894,.9086;2.7888,-.5681,.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 276.9757949936 17 17 17 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) -0.0137523813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.683919 0.000000 0.964446 2.168851 0.000000 1.642263 2.158085 2.145611 0.000000 1.642117 3.170661 2.145295 2.393390 0.000000 3.062359 3.747014 3.500162 4.455807 2.739286 0.000000 3.869963 4.777176 4.504535 3.013472 3.013712 5.287499 0.000000 3.348242 4.484909 3.967305 2.911135 2.196297 4.458345 0.978908 0.000000 2.681755 0.998139 3.110039 2.906955 4.127048 4.408462 5.472571 5.281957 0.000000 3.062790 1.551174 3.500022 2.740307 4.456821 5.160984 5.289414 5.269668 0.964140 0.000000 3.348185 4.083234 3.967349 2.196010 2.911309 5.267759 0.978923 1.525920 4.735554 4.459972 0.000000 1.683406 2.254248 2.168704 3.169979 2.157300 1.551248 4.776199 4.082464 3.013215 3.747088 4.483804 0.000000 2.647844 4.131436 3.095900 3.184132 1.006322 3.014390 2.813640 1.851658 5.060875 5.364369 3.040921 2.909945 0.000000 3.041621 4.339658 3.582828 3.791147 1.562632 2.405564 3.357384 2.409259 5.203081 5.614852 3.662098 2.754921 0.964677 0.000000 2.647932 2.910626 3.096238 1.006268 3.184121 5.362997 2.813263 3.040610 3.455254 3.015598 1.851261 4.130584 3.813015 4.465208 0.000000 3.041622 2.755345 3.582909 1.562561 3.791354 5.613503 3.357696 3.662447 3.032158 2.406799 2.409457 4.338811 4.465591 4.985344 0.964679 0.000000 2.681321 3.013134 3.109964 4.126360 2.906103 0.964136 5.471357 4.734578 3.585614 4.408535 5.280658 0.998217 3.454382 3.031430 5.059949 5.202166 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6552,-.0003,.7851;-1.6589,1.1264,.0377;-.8854,-.0005,1.7217;.4403,1.1969,.5332;.4414,-1.1965,.5336;-1.6818,-2.5811,-.5048;2.929,.0014,-.6745;2.3868,-.7618,-.3885;-2.2367,1.7917,-.4311;-1.6862,2.5799,-.5033;2.3858,.7641,-.389;-1.6569,-1.1278,.0373;1.13,-1.906,.3463;.713,-2.4923,-.2964;1.1282,1.907,.3454;.7101,2.4931,-.2968;-2.2337,-1.7939,-.4318; 1.7849993 1.2599708 0.8134171 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= 333 RedAO= T EigKep= 3.73D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.404581844411 -458.416466378565 -0.011884534154 -458.416526918068 -0.000060539502 -458.416541560745 -0.000014642677 -458.416550156690 -0.000008595945 -458.416550175136 -0.000000018446 -458.416550240346 -0.000000065210 -458.416550240380 -0.000000000034 -458.416550240544 -0.000000000164 -458.416550241 9 4.567871821166e+02 -1.648858316450e+03 4.566863550090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT423.400S Tue Jul 18 13:21:13 2023 -19.10736 -19.10734 -19.10280 -19.10277 -19.09917 -19.06132 -1.00069 -0.99195 -0.98948 -0.98572 -0.97981 -0.91408 -0.51644 -0.51530 -0.51447 -0.50585 -0.49758 -0.42601 -0.40280 -0.39852 -0.38073 -0.37527 -0.36825 -0.31088 -0.31079 -0.30858 -0.30526 -0.30317 -0.27306 -0.26950 0.01155 0.04422 0.06355 0.08175 0.09834 0.10367 0.11691 0.13257 0.13301 0.14200 0.15349 0.16921 0.17595 0.17680 0.17966 0.18899 0.19179 0.20062 0.22455 0.22830 0.23664 0.23832 0.25216 0.25347 0.26280 0.27357 0.28321 0.29650 0.29872 0.31136 0.31576 0.31891 0.35970 0.37068 0.41112 0.46972 0.50049 0.50359 0.52266 0.52319 0.53048 0.54174 0.55727 0.57440 0.60346 0.61820 0.63417 0.66496 0.66987 0.67916 0.68669 0.70902 0.71267 0.73913 0.74257 0.76291 0.77374 0.78421 0.78550 0.80439 0.81702 0.83417 0.84308 0.85736 0.86214 0.88187 0.89847 0.90563 0.91564 0.93581 0.93597 0.94481 0.95025 0.97106 0.99124 0.99780 1.02110 1.03022 1.03082 1.03188 1.05055 1.06012 1.06695 1.08346 1.09238 1.10689 1.11735 1.13076 1.13860 1.14752 1.16437 1.17770 1.18021 1.19558 1.23115 1.25210 1.27592 1.28156 1.29606 1.30515 1.31902 1.33939 1.36341 1.38686 1.41173 1.45058 1.46447 1.47394 1.48255 1.50288 1.55104 1.58235 1.58546 1.58818 1.60434 1.61170 1.61980 1.65920 1.67830 1.68948 1.70220 1.79152 1.85274 1.89992 1.94880 1.98384 2.04153 2.15157 2.20701 2.22080 2.34428 2.39795 2.58532 2.69009 2.72130 2.73494 2.74130 2.74554 2.75044 2.76979 2.79648 2.84286 2.85153 3.02141 3.05994 3.11742 3.12607 3.14310 3.15798 3.18202 3.21759 3.23706 3.24787 3.25265 3.27635 3.28748 3.31082 3.33159 3.37100 3.39049 3.39233 3.40367 3.44322 3.45024 3.46997 3.47386 3.49370 3.51788 3.52030 3.57831 3.59665 3.60842 3.63888 3.77965 3.78337 3.86312 3.90388 3.96589 3.99452 3.99761 4.02332 4.02616 4.08007 4.09940 4.12480 4.13722 4.17712 4.21157 4.22274 4.23117 4.25445 4.26223 4.28936 4.35887 4.39933 4.46116 4.63906 4.63980 4.69234 4.73646 4.76218 4.78137 4.83621 4.88060 4.90758 4.96602 5.00984 5.01033 5.01135 5.01721 5.02189 5.03700 5.03783 5.04005 5.07498 5.11348 5.14144 5.15933 5.18669 5.18937 5.23682 5.25757 5.26598 5.26817 5.29948 5.31396 5.33269 5.33728 5.35529 5.35883 5.38323 5.40233 5.42838 5.45419 5.45983 5.46284 5.46444 5.47860 5.53591 5.58175 5.58525 5.59169 5.59491 5.59855 5.60456 5.60614 5.64775 5.66414 5.71762 5.72869 5.74089 5.80143 5.84245 5.90791 6.04316 6.08401 6.85926 6.90990 6.96173 6.98427 6.98528 7.00596 7.01420 7.02268 7.07019 7.07327 7.14788 14.33440 14.33458 14.34204 14.35421 14.35519 14.36191 14.36948 14.37102 14.39768 14.39883 14.40646 14.42096 14.42476 14.46800 14.47342 14.49223 14.54148 14.56929 14.63724 14.64357 14.64423 14.64878 14.67771 14.68100 15.02956 15.05760 15.05860 15.07471 15.08339 15.10411 50.01606 50.01999 50.03277 50.03804 50.05714 50.20022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.222082 0.525794 0.244785 0.559622 0.559692 0.298908 -0.863060 0.428639 -0.829813 0.298903 0.428737 0.525974 -0.855879 0.292818 -0.855837 0.292818 -0.830018 -1.00000 -0.4553 0.0033 0.5492 0.7134 -92.4153 -39.1317 -45.8601 -0.0339 -3.6711 0.0041 -33.2796 20.0040 13.2756 -0.0339 -3.6711 0.0041 -5.6071 0.0502 10.6081 3.0847 -0.0045 26.0248 -5.5145 0.0002 -24.1415 0.0295 -1375.2445 -504.4133 -114.8213 -0.0935 13.7633 -0.3003 0.0150 -6.5309 0.0031 -340.0581 -208.3879 -135.0165 0.0236 -22.2481 -0.0059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF35water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4165502 RMSD=4.742e-09 Dipole=0.1600866,0.1693678,-0.1564076 Quadrupole=-13.5732018,6.3189538,7.254248,-14.9988864,-9.8455682,-3.5435655 PG=C01 [X(H11O6)] 0 0.5527236061 0.5791647628 -0.5413818516 0 0.7834139863 1.654935122 0.7334057104 0 0.7855327796 1.0510065098 -1.3496646788 0 -1.0176505586 0.9124158563 -0.1951213711 0 0.2399656916 -0.9828763011 -0.939826445 0 2.7308704348 -1.4800497205 0.0857965554 0 -2.551453598 -1.6768997674 -0.0405105301 0 -1.6780893837 -1.9143938966 -0.4134608984 0 0.9059363948 2.2725132757 1.5079163244 0 0.0208431833 2.6087715671 1.6898696988 0 -2.4796462366 -0.7059634338 0.0615478845 0 1.9670386854 -0.130943725 0.0324761487 0 0.0205589341 -1.94224183 -1.1499770849 0 0.6576320651 -2.4589711067 -0.642306214 0 -1.9828996826 1.0772326241 0.0366202641 0 -1.9613674079 1.4893543449 0.9085709471 0 2.7887841415 -0.5680600704 0.3931723457