Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF17 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:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9808,-1.1257;1.7638,-.252,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6112,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187251/Gau-7933.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187251/" 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/ CONF17 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 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6886 0.9619 1.5958 1.6131 1.6777 0.9904 1.0062 1.0045 0.9918 0.973 0.9725 1.8901 0.9605 1.9019 0.9606 0.9617 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 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 101.9723 82.9295 152.2468 81.4539 111.0846 104.7685 111.3244 94.2075 136.9381 82.0585 102.2764 103.5171 90.0235 103.6879 103.3419 91.8443 103.7831 104.4891 103.709 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 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 16 7 7 10 5 2 16 7 7 10 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.2298 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 176.0043 178.4419 178.6573 166.2234 167.3018 177.2727 175.9162 184.0274 174.7263 178.9246 186.4092 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 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 11 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 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 -127.5004 122.3617 36.1098 -17.5913 52.114 -51.3087 -144.8395 111.7378 -31.3756 -134.7983 105.4912 2.0685 -121.1388 -16.4542 139.0238 -116.2916 31.244 135.9285 -51.1776 53.507 101.3327 -159.3547 30.648 -56.8486 23.4838 126.4324 -24.2227 -127.8537 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 304 204 281.6073512914 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= 4.28D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 43 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00083 0.00093 0.00230 0.00298 0.00581 0.00631 0.00853 0.01161 0.01498 0.01709 0.02001 0.02173 0.02521 0.02852 0.02975 0.03227 0.03579 0.04144 0.04539 0.04970 0.06042 0.06549 0.06871 0.07308 0.07841 0.07934 0.08275 0.09305 0.09692 0.10070 0.14791 0.16487 0.17674 0.41860 0.44683 0.48644 0.49096 0.51103 0.52038 0.55003 0.55152 0.55451 0.56282 0.59618 -2.14513610e-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 3.18240 1.82251 3.09059 3.10399 3.18942 1.88609 1.90294 1.90154 1.88518 1.85024 1.84974 3.49402 1.82192 3.49971 1.82203 1.82300 1.82262 1.85686 1.44940 2.52975 1.42050 1.89744 1.87845 1.87324 1.63861 2.50402 1.40871 1.78719 1.82452 1.67295 1.83027 1.98551 1.67971 1.83205 1.98517 1.82380 3.11639 3.09513 3.10524 3.12626 2.91973 2.93831 3.12376 3.12424 3.16389 3.10831 3.10097 3.26137 -1.78190 2.62741 1.12217 0.06185 1.22101 -0.80436 -2.15573 2.10209 -0.21945 -2.24482 2.28886 0.26349 -2.31063 -0.28380 2.13788 -2.11848 0.22002 2.24684 -1.15049 0.87633 2.74398 -1.71667 1.59431 0.12654 0.14263 2.01712 -0.14564 -2.02683 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00000 -0.00006 0.00023 0.00014 -0.00002 -0.00001 -0.00005 -0.00003 -0.00000 0.00000 0.00012 0.00000 0.00012 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00008 -0.00010 -0.00002 0.00006 0.00002 -0.00004 -0.00000 0.00007 0.00001 -0.00003 -0.00015 -0.00003 -0.00006 -0.00012 -0.00004 -0.00050 -0.00003 0.00015 0.00008 0.00010 -0.00012 0.00004 -0.00001 -0.00011 0.00003 -0.00002 -0.00007 -0.00004 0.00003 -0.00128 -0.00128 -0.00136 -0.00131 -0.00025 -0.00014 -0.00028 -0.00018 -0.00030 -0.00020 -0.00031 -0.00021 0.00040 -0.00017 0.00037 -0.00019 0.00032 -0.00024 0.00023 -0.00034 0.00015 0.00013 0.00027 0.00021 0.00027 0.00015 -0.00033 -0.00014 -0.00007 -0.00000 -0.00011 0.00003 0.00020 0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00004 -0.00000 0.00010 -0.00001 -0.00000 0.00000 0.00002 -0.00009 -0.00006 0.00003 0.00001 0.00005 0.00001 0.00006 -0.00003 -0.00005 -0.00000 0.00003 0.00004 0.00001 0.00012 0.00009 0.00002 0.00004 0.00005 -0.00015 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00031 -0.00012 -0.00004 -0.00000 -0.00011 0.00012 -0.00011 -0.00008 0.00006 -0.00006 -0.00002 -0.00016 0.00005 -0.00009 0.00008 -0.00006 0.00005 -0.00009 -0.00009 -0.00004 -0.00007 -0.00002 -0.00015 -0.00010 -0.00012 -0.00007 0.00007 0.00010 0.00017 0.00014 -0.00021 -0.00015 0.00032 0.00024 0.00002 -0.00000 -0.00017 0.00026 0.00035 -0.00001 0.00002 -0.00007 -0.00006 -0.00001 -0.00000 0.00016 -0.00000 0.00022 -0.00001 -0.00001 -0.00000 0.00004 -0.00006 -0.00014 -0.00006 -0.00001 0.00011 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00011 -0.00001 0.00005 -0.00003 -0.00002 -0.00046 0.00003 0.00001 0.00001 0.00006 -0.00013 0.00003 0.00000 0.00020 -0.00009 -0.00006 -0.00007 -0.00015 0.00015 -0.00139 -0.00136 -0.00130 -0.00136 -0.00027 -0.00030 -0.00024 -0.00027 -0.00022 -0.00026 -0.00026 -0.00030 0.00031 -0.00020 0.00030 -0.00021 0.00017 -0.00034 0.00010 -0.00041 0.00022 0.00022 0.00044 0.00034 0.00006 0.00000 -0.00001 0.00010 3.18242 1.82251 3.09042 3.10425 3.18977 1.88608 1.90297 1.90147 1.88511 1.85023 1.84974 3.49418 1.82192 3.49993 1.82202 1.82299 1.82262 1.85689 1.44933 2.52961 1.42044 1.89743 1.87856 1.87327 1.63862 2.50399 1.40873 1.78720 1.82452 1.67284 1.83026 1.98556 1.67968 1.83204 1.98471 1.82383 3.11640 3.09513 3.10530 3.12613 2.91976 2.93832 3.12396 3.12415 3.16383 3.10824 3.10082 3.26152 -1.78329 2.62606 1.12087 0.06049 1.22074 -0.80466 -2.15596 2.10182 -0.21968 -2.24508 2.28860 0.26319 -2.31032 -0.28401 2.13819 -2.11869 0.22019 2.24650 -1.15039 0.87592 2.74420 -1.71644 1.59475 0.12689 0.14269 2.01712 -0.14565 -2.02672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001623 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.072520e-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 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6841 0.9644 1.6355 1.6426 1.6878 0.9981 1.007 1.0063 0.9976 0.9791 0.9788 1.849 0.9641 1.852 0.9642 0.9647 0.9645 -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 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 106.39 83.0442 144.9439 81.3887 108.7156 107.627 107.3286 93.8853 143.4698 80.7131 102.3983 104.5372 95.853 104.8669 113.7611 96.2404 104.9689 113.7418 104.4961 -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 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 15 13 9 15 13 17 15 16 7 7 10 5 2 16 7 7 10 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5562 -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 = 0.0 177.3378 177.9169 179.1214 167.2883 168.3529 178.9784 179.0059 181.2774 178.093 177.6722 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 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 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 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 -102.0955 150.5397 64.2958 3.5439 69.9587 -46.0864 -123.5141 120.4408 -12.5737 -128.6188 131.1421 15.097 -132.3891 -16.2607 122.4916 -121.38 12.6062 128.7346 -65.9182 50.2102 157.2182 -98.3577 91.3471 7.2504 8.1722 115.5722 -8.3446 -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) -0.0142067162 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:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9809,-1.1257;1.7638,-.2521,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6113,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; 0.000000 1.688625 0.000000 0.961914 2.109651 0.000000 1.595790 2.175917 2.139218 0.000000 1.613094 3.205408 2.078084 2.350817 0.000000 1.677733 2.196413 2.216710 3.045243 2.160795 0.000000 3.681994 4.529545 4.466291 2.974229 2.949662 4.226228 0.000000 3.196271 3.898342 3.952373 2.169658 2.853736 4.037627 0.972971 0.000000 2.678367 0.990437 3.039945 2.949795 4.165873 2.920451 5.203080 4.545935 0.000000 3.026215 1.532376 3.519006 3.493459 4.327021 2.727500 5.292184 4.772104 0.960475 0.000000 3.208117 4.338506 3.933386 2.883292 2.151216 3.660757 0.972489 1.514855 5.129072 5.201865 0.000000 2.994473 3.312016 3.690372 4.011068 2.927887 1.535619 4.185654 4.281758 3.811484 3.286054 3.686745 0.000000 2.615932 4.171174 3.027656 3.168347 1.004500 2.872749 2.854749 3.063604 5.110768 5.193889 1.901879 3.249398 0.000000 2.963018 4.350979 3.442560 3.759640 1.546310 2.639497 3.249201 3.590035 5.228923 5.139461 2.320809 2.645153 0.961700 0.000000 2.599010 2.907590 3.107092 1.006179 3.144767 3.964015 2.844454 1.890134 3.485163 4.054446 3.056678 4.759353 3.808802 4.452516 0.000000 2.954697 2.705833 3.538207 1.548509 3.752447 4.103093 3.259174 2.325191 3.028192 3.573321 3.605593 4.793856 4.470096 4.982879 0.961509 0.000000 2.666779 2.930039 3.173174 3.959035 2.906660 0.991826 4.734946 4.688214 3.449321 2.990802 4.172081 0.960630 3.404371 2.898186 4.825854 4.882641 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:.5661,.0735,.9057;1.85,-.744,.1745;.8582,.1262,1.8207;-.2056,-1.2954,.6275;-.7696,.9761,.8479;1.1818,1.3406,-.0053;-2.4942,-.4501,-1.0736;-1.9343,-1.1383,-.6741;2.5952,-1.1988,-.2932;2.7953,-.6084,-1.0239;-2.2973,.3243,-.5192;.8653,2.0324,-1.3392;-1.5835,1.5553,.7426;-1.2758,2.2825,.1937;-.6996,-2.1295,.3581;-.1196,-2.5402,-.2895;1.4975,2.0552,-.6164; 1.7676619 1.3303679 0.9195303 -19.10488 -19.10375 -19.10286 -19.10273 -19.10136 -19.06122 -1.00320 -0.99443 -0.99258 -0.98879 -0.98425 -0.91713 -0.51644 -0.51500 -0.51265 -0.50973 -0.50133 -0.42705 -0.40030 -0.39947 -0.38876 -0.37960 -0.36534 -0.31031 -0.30860 -0.30830 -0.30566 -0.30429 -0.27292 -0.27079 0.01334 0.05482 0.06174 0.07969 0.09652 0.10505 0.12225 0.12658 0.12842 0.15335 0.15906 0.16022 0.17007 0.17543 0.18225 0.18656 0.20058 0.21186 0.22988 0.23513 0.23875 0.24356 0.24674 0.26155 0.27037 0.28267 0.28291 0.30257 0.31867 0.32479 0.33519 0.34453 0.39455 0.42446 0.46448 0.51574 0.52475 0.53461 0.54495 0.56090 0.59219 0.59919 0.61515 0.62631 0.63845 0.64451 0.94617 0.95632 0.96167 0.97431 0.98203 0.98633 1.00408 1.01201 1.01605 1.03730 1.05080 1.05646 1.07568 1.07972 1.08814 1.12012 1.19383 1.21933 1.22600 1.24815 1.27960 1.28562 1.29378 1.30833 1.32158 1.33564 1.37036 1.40962 1.42050 1.44193 1.46618 1.48824 1.49798 1.51966 1.52450 1.57804 1.58023 1.58904 1.59925 1.62581 1.66498 1.69419 1.72074 1.77122 1.79809 1.80382 1.86060 2.05074 2.06643 2.07360 2.09036 2.09446 2.28796 2.34740 2.45633 2.47664 2.48889 2.50395 2.56401 2.59245 2.61248 2.64413 2.69849 2.74006 2.76907 2.77902 2.79920 2.87614 2.95440 3.07947 3.09800 3.11104 3.11505 3.12900 3.13160 3.14872 3.15149 3.16133 3.16325 3.20612 3.21658 3.24145 3.33788 3.34397 3.35217 3.36691 3.38264 3.66589 3.69226 3.72316 3.74760 3.76161 3.91637 3.92253 3.92690 3.95399 3.96572 3.97383 4.95603 4.96877 4.98239 5.02624 5.03915 5.18527 5.24015 5.33621 5.34742 5.36349 5.40449 5.43752 5.62043 5.65034 5.70305 5.70631 5.72874 5.76360 49.88979 49.89912 49.91532 49.92447 49.93306 50.03255 1-A. 1.9084 1.9779 -1.3041 3.0422 -79.0885 -57.3828 -44.0325 -3.6914 -2.4046 -0.9876 -18.9206 2.7851 16.1354 -3.6914 -2.4046 -0.9876 14.2875 2.0357 4.6939 -21.5060 13.0801 9.5339 24.1165 3.2112 -17.6538 10.5437 -1084.2496 -641.7430 -174.0788 17.6920 -61.1339 -52.1395 16.9919 -14.4244 -12.4707 -329.1934 -191.7416 -132.8256 -11.1028 30.4439 0.3221 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.2699,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; 0.000000 1.684052 0.000000 0.964432 2.163966 0.000000 1.635467 2.200840 2.148744 0.000000 1.642562 3.172183 2.141858 2.395165 0.000000 1.687769 2.198510 2.179070 3.155843 2.156806 0.000000 3.868957 4.826438 4.500805 3.019096 3.011759 4.768541 0.000000 3.343278 4.135870 3.963266 2.199421 2.906571 4.470467 0.979104 0.000000 2.681831 0.998075 3.103310 2.954653 4.130501 2.951730 5.539689 4.806552 0.000000 3.074338 1.552015 3.519874 3.676312 4.383156 2.782854 6.034818 5.403190 0.964119 0.000000 3.349723 4.522532 3.964974 2.919104 2.195996 4.077587 0.978841 1.525883 5.331994 5.730642 0.000000 3.072427 3.688640 3.517379 4.446801 2.752121 1.551247 5.283658 5.257068 4.333134 3.958042 4.459228 0.000000 2.648264 4.133915 3.091745 3.189294 1.006252 2.906747 2.813471 3.038990 5.066204 5.269517 1.851967 3.025180 0.000000 3.041245 4.327381 3.579074 3.788611 1.562463 2.748117 3.355576 3.655626 5.191159 5.224488 2.408341 2.410832 0.964688 0.000000 2.641706 2.967334 3.100592 1.006994 3.181978 4.114089 2.811804 1.848956 3.527118 4.330319 3.041742 5.348281 3.813951 4.457623 0.000000 3.040810 2.826036 3.595254 1.563971 3.787656 4.319397 3.353107 2.405170 3.126689 3.952157 3.659457 5.587838 4.461940 4.971024 0.964488 0.000000 2.684945 2.939263 3.122055 4.107215 2.910929 0.997592 5.462124 5.263497 3.493446 3.054415 4.730256 0.964179 3.457706 3.031475 5.036161 5.170079 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:.6074,-.0417,.8059;1.6785,-1.1124,.0693;.8243,-.0433,1.7456;-.4733,-1.2342,.5148;-.4816,1.1607,.5487;1.6175,1.0853,.0587;-2.9607,-.0188,-.6895;-2.416,-.7839,-.413;2.2917,-1.7535,-.388;2.9571,-1.1953,-.8065;-2.4204,.7418,-.3937;1.6623,2.5323,-.4985;-1.1637,1.8755,.3582;-.7375,2.4608,-.2792;-1.1619,-1.938,.304;-.7419,-2.5097,-.3495;2.2036,1.7388,-.4152; 1.8544252 1.2209933 0.8113511 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 7.50808487e-01 7.78174379e-01 -5.13078308e-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 0.000635527 0.000845056 -0.001074594 -0.000888981 -0.003476985 -0.003200892 0.001139740 0.000981502 -0.002360933 0.002128889 -0.000870612 -0.000343334 0.001141323 0.002113022 0.000396841 -0.002751494 0.002481059 -0.002227076 -0.003458868 -0.002868548 0.002688152 -0.000045902 0.004768878 -0.000821455 -0.000876171 0.004950303 0.001090318 0.002024449 -0.001052871 0.003387707 0.003500311 -0.001737718 -0.002523512 -0.001507977 -0.002846179 0.002508193 -0.003491691 -0.001875794 -0.001091734 0.002107140 -0.002520576 0.001176177 -0.003644355 -0.001063745 -0.000988661 -0.000802923 0.002553407 0.002537238 0.004790982 -0.000380200 0.000847564 0.004950303 0.002332341 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400607204529 -458.400608042156 -0.000000837628 -458.400608047189 -0.000000005033 -458.400608050633 -0.000000003443 -458.400608051268 -0.000000000636 -458.400608051281 -0.000000000013 -458.400608051286 -0.000000000005 -458.400608051 7 4.568382468664e+02 -1.648457687468e+03 4.564232614326e+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) PT8222.700S Tue Jul 18 13:25:19 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 -1.137964 0.426619 0.283202 0.435159 0.442608 0.417791 -0.769866 0.374300 -0.759089 0.305471 0.372541 0.299046 -0.777154 0.304609 -0.772089 0.303441 -0.748624 -1.00000 -19.10757 -19.10673 -19.10358 -19.10284 -19.09888 -19.06149 -1.00145 -0.99255 -0.99132 -0.98697 -0.98083 -0.91504 -0.51762 -0.51680 -0.51336 -0.50846 -0.50078 -0.42413 -0.39992 -0.39779 -0.38475 -0.37765 -0.36523 -0.31057 -0.30980 -0.30838 -0.30537 -0.30262 -0.27236 -0.27087 0.01354 0.05196 0.05943 0.08387 0.09579 0.10732 0.11593 0.13136 0.13448 0.14384 0.15604 0.16861 0.17629 0.17870 0.18084 0.18416 0.19647 0.20922 0.22158 0.23285 0.23970 0.24701 0.25349 0.26027 0.26429 0.26809 0.28338 0.30242 0.31205 0.31577 0.31731 0.32707 0.37184 0.38019 0.46272 0.51975 0.52799 0.53085 0.55643 0.55820 0.58580 0.58831 0.60805 0.62639 0.63429 0.64378 0.94404 0.94854 0.95856 0.97177 0.97822 0.98370 0.99784 1.01589 1.02232 1.03079 1.03788 1.05768 1.07005 1.07305 1.09320 1.11665 1.19405 1.22360 1.23028 1.26259 1.26495 1.28756 1.29576 1.32327 1.32473 1.33085 1.38685 1.39073 1.41620 1.42831 1.46315 1.47135 1.49864 1.50930 1.52510 1.53761 1.56657 1.58941 1.60952 1.62277 1.67598 1.68768 1.69075 1.75819 1.79069 1.79822 1.86294 2.04906 2.06380 2.07084 2.08186 2.09822 2.28042 2.33904 2.43870 2.45623 2.47796 2.51684 2.55194 2.57956 2.58902 2.62482 2.69016 2.75124 2.75903 2.77452 2.80454 2.87044 2.93681 3.06933 3.07798 3.09121 3.10380 3.12755 3.13123 3.14346 3.14415 3.16156 3.17335 3.19952 3.21291 3.22142 3.31809 3.32890 3.33935 3.34661 3.38110 3.67937 3.70718 3.70774 3.72268 3.74353 3.90668 3.91020 3.92211 3.93883 3.94612 3.96798 4.95081 4.95780 4.95940 5.00708 5.02225 5.20117 5.22819 5.33970 5.34592 5.34965 5.39442 5.41637 5.61277 5.63054 5.67927 5.68520 5.71658 5.72675 49.87894 49.88614 49.91012 49.91264 49.92844 50.02263 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 -1.115534 0.420023 0.281175 0.432679 0.420002 0.408722 -0.786795 0.382506 -0.762370 0.308669 0.384238 0.305544 -0.768008 0.308214 -0.774469 0.311396 -0.755992 -1.00000 1.27095396e+00 1.20928663e+00 -8.46482639e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2304 3.0737 -0.2152 4.4643 -83.3837 -50.2678 -44.8232 1.9236 -0.2402 -0.6858 -23.8921 9.2238 14.6684 1.9236 -0.2402 -0.6858 54.4544 36.7032 9.3379 -15.8656 -3.8822 13.5844 10.6847 -0.5388 -19.8381 1.7753 -1301.5615 -581.7838 -114.2566 -35.4995 -67.5791 55.3170 -15.8093 -0.7882 0.0477 -358.7379 -203.8818 -132.3544 11.4054 28.0426 -2.5763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006081 9.818E-10 9.697E-6 -9.8751185,1.3429041,8.5322144,-9.8763035,-6.1279439,-4.6828883 C01 [X(H11O6)] 1.656093 -0.5054908 0.294446 -0.000011197 0.000013869 -0.000015718 -0.000004802 -0.000004081 0.000017328 0.000007115 0.000008992 0.000009134 0.000018306 0.000006162 -0.000002992 0.000008758 -0.000005868 0.000005684 0.000009968 -0.000010573 0.000020252 0.000001404 0.000000074 -0.000022296 -0.000002574 -0.000000483 -0.000012530 -0.000005362 -0.000004855 0.000009846 -0.000012103 -0.000004879 0.000018757 -0.000002165 0.000003332 -0.000016838 0.000002378 0.000001214 0.000012318 0.000009957 0.000004310 -0.000002142 0.000001858 0.000001235 -0.000012907 -0.000001060 0.000000894 -0.000010835 -0.000005181 -0.000004865 -0.000001235 -0.000015301 -0.000004476 0.000004174 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.27,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF17 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.2699,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; Optimization acidity/ CONF17 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/CONF17/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 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6841 0.9644 1.6355 1.6426 1.6878 0.9981 1.007 1.0063 0.9976 0.9791 0.9788 1.849 0.9641 1.852 0.9642 0.9647 0.9645 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 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 106.39 83.0442 144.9439 81.3887 108.7156 107.627 107.3286 93.8853 143.4698 80.7131 102.3983 104.5372 95.853 104.8669 113.7611 96.2404 104.9689 113.7418 104.4961 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 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 16 7 7 10 5 2 16 7 7 10 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.5562 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 177.3378 177.9169 179.1214 167.2883 168.3529 178.9784 179.0059 181.2774 178.093 177.6722 186.8627 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 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 11 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 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 -102.0955 150.5397 64.2958 3.5439 69.9587 -46.0864 -123.5141 120.4408 -12.5737 -128.6188 131.1421 15.097 -132.3891 -16.2607 122.4916 -121.38 12.6062 128.7346 -65.9182 50.2102 157.2182 -98.3577 91.3471 7.2504 8.1722 115.5722 -8.3446 -116.1286 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. 0.00026 0.00030 0.00066 0.00126 0.00189 0.00278 0.00298 0.00324 0.00513 0.00598 0.00715 0.00756 0.00858 0.00902 0.01287 0.01502 0.01604 0.01737 0.01801 0.01862 0.02021 0.02099 0.02478 0.02572 0.02635 0.02720 0.02854 0.03115 0.05315 0.07215 0.07649 0.09263 0.12831 0.13302 0.37821 0.38276 0.41725 0.42379 0.45604 0.46599 0.52453 0.52817 0.52843 0.53013 0.53026 Angle between quadratic step and forces= 65.25 degrees. 1 2 0.00085032 0.00000060 0.00000060 0.00000008 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 3.18240 1.82251 3.09059 3.10399 3.18942 1.88609 1.90294 1.90154 1.88518 1.85024 1.84974 3.49402 1.82192 3.49971 1.82203 1.82300 1.82262 1.85686 1.44940 2.52975 1.42050 1.89744 1.87845 1.87324 1.63861 2.50402 1.40871 1.78719 1.82452 1.67295 1.83027 1.98551 1.67971 1.83205 1.98517 1.82380 3.11639 3.09513 3.10524 3.12626 2.91973 2.93831 3.12376 3.12424 3.16389 3.10831 3.10097 3.26137 -1.78190 2.62741 1.12217 0.06185 1.22101 -0.80436 -2.15573 2.10209 -0.21945 -2.24482 2.28886 0.26349 -2.31063 -0.28380 2.13788 -2.11848 0.22002 2.24684 -1.15049 0.87633 2.74398 -1.71667 1.59431 0.12654 0.14263 2.01712 -0.14564 -2.02683 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00053 0.00020 0.00101 -0.00001 0.00010 -0.00005 -0.00013 0.00002 -0.00003 -0.00013 -0.00000 0.00047 -0.00001 -0.00001 0.00000 0.00037 -0.00013 -0.00128 -0.00043 0.00015 0.00077 0.00003 0.00028 -0.00023 -0.00054 -0.00000 0.00003 0.00013 0.00007 0.00105 0.00026 0.00000 -0.00115 0.00011 -0.00009 -0.00020 -0.00026 -0.00037 0.00005 -0.00003 0.00017 -0.00005 -0.00021 0.00013 0.00004 0.00021 -0.00210 -0.00220 -0.00271 -0.00219 0.00050 -0.00066 -0.00002 -0.00119 0.00034 -0.00082 0.00013 -0.00104 0.00084 -0.00033 0.00048 -0.00069 -0.00047 -0.00164 0.00011 -0.00106 -0.00013 0.00010 0.00076 0.00079 -0.00025 0.00009 0.00049 0.00058 0.00008 -0.00001 -0.00053 0.00020 0.00101 -0.00001 0.00010 -0.00005 -0.00013 0.00002 -0.00003 -0.00013 -0.00000 0.00047 -0.00001 -0.00001 0.00000 0.00037 -0.00013 -0.00128 -0.00043 0.00015 0.00077 0.00003 0.00028 -0.00023 -0.00054 -0.00000 0.00003 0.00013 0.00007 0.00105 0.00026 0.00000 -0.00115 0.00011 -0.00009 -0.00020 -0.00026 -0.00038 0.00005 -0.00003 0.00017 -0.00005 -0.00021 0.00013 0.00004 0.00021 -0.00210 -0.00220 -0.00271 -0.00219 0.00050 -0.00066 -0.00002 -0.00119 0.00034 -0.00082 0.00013 -0.00104 0.00084 -0.00033 0.00048 -0.00069 -0.00047 -0.00164 0.00011 -0.00106 -0.00013 0.00010 0.00076 0.00079 -0.00025 0.00009 0.00049 0.00058 3.18248 1.82251 3.09005 3.10419 3.19043 1.88608 1.90304 1.90149 1.88504 1.85026 1.84971 3.49389 1.82192 3.50018 1.82202 1.82298 1.82262 1.85723 1.44927 2.52847 1.42007 1.89760 1.87922 1.87327 1.63888 2.50379 1.40817 1.78719 1.82454 1.67308 1.83034 1.98656 1.67997 1.83206 1.98402 1.82391 3.11630 3.09493 3.10497 3.12588 2.91978 2.93828 3.12394 3.12420 3.16368 3.10844 3.10101 3.26158 -1.78400 2.62522 1.11946 0.05966 1.22151 -0.80502 -2.15575 2.10090 -0.21911 -2.24564 2.28899 0.26246 -2.30979 -0.28413 2.13836 -2.11917 0.21955 2.24521 -1.15038 0.87528 2.74384 -1.71657 1.59507 0.12733 0.14238 2.01721 -0.14515 -2.02625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003376 0.000850 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.008439e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.8027737694 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) -0.0136509395 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.684052 0.000000 0.964432 2.163966 0.000000 1.635467 2.200840 2.148744 0.000000 1.642562 3.172183 2.141858 2.395165 0.000000 1.687769 2.198510 2.179070 3.155843 2.156806 0.000000 3.868957 4.826438 4.500805 3.019096 3.011759 4.768541 0.000000 3.343278 4.135870 3.963266 2.199421 2.906571 4.470467 0.979104 0.000000 2.681831 0.998075 3.103310 2.954653 4.130501 2.951730 5.539689 4.806552 0.000000 3.074338 1.552015 3.519874 3.676312 4.383156 2.782854 6.034818 5.403190 0.964119 0.000000 3.349723 4.522532 3.964974 2.919104 2.195996 4.077587 0.978841 1.525883 5.331994 5.730642 0.000000 3.072427 3.688640 3.517379 4.446801 2.752121 1.551247 5.283658 5.257068 4.333134 3.958042 4.459228 0.000000 2.648264 4.133915 3.091745 3.189294 1.006252 2.906747 2.813471 3.038990 5.066204 5.269517 1.851967 3.025180 0.000000 3.041245 4.327381 3.579074 3.788611 1.562463 2.748117 3.355576 3.655626 5.191159 5.224488 2.408341 2.410832 0.964688 0.000000 2.641706 2.967334 3.100592 1.006994 3.181978 4.114089 2.811804 1.848956 3.527118 4.330319 3.041742 5.348281 3.813951 4.457623 0.000000 3.040810 2.826036 3.595254 1.563971 3.787656 4.319397 3.353107 2.405170 3.126689 3.952157 3.659457 5.587838 4.461940 4.971024 0.964488 0.000000 2.684945 2.939263 3.122055 4.107215 2.910929 0.997592 5.462124 5.263497 3.493446 3.054415 4.730256 0.964179 3.457706 3.031475 5.036161 5.170079 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:.6074,-.0417,.8059;1.6785,-1.1124,.0693;.8243,-.0433,1.7456;-.4733,-1.2342,.5148;-.4816,1.1607,.5487;1.6175,1.0853,.0587;-2.9607,-.0188,-.6895;-2.416,-.7839,-.413;2.2917,-1.7535,-.388;2.9571,-1.1953,-.8065;-2.4204,.7418,-.3937;1.6623,2.5323,-.4985;-1.1637,1.8755,.3582;-.7375,2.4608,-.2792;-1.1619,-1.938,.304;-.7419,-2.5097,-.3495;2.2036,1.7388,-.4152; 1.8544252 1.2209933 0.8113511 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 -458.400608051294 -458.400608051 1 4.568382486952e+02 -1.648457687412e+03 4.564232595478e+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= 3.03D+01 1.88D+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= 1.35D+00 1.95D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.80D-02 2.12D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.21D-05 9.64D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.77D-08 4.09D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D-10 1.44D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.17D-13 4.41D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.54D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.233 0.029 74.296 -0.374 -0.301 66.079 64.617 -0.052 68.379 -0.983 -0.601 60.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1111.700S Tue Jul 18 13:27:40 2023 -19.10757 -19.10673 -19.10358 -19.10284 -19.09888 -19.06149 -1.00145 -0.99255 -0.99132 -0.98697 -0.98083 -0.91504 -0.51762 -0.51680 -0.51336 -0.50846 -0.50078 -0.42413 -0.39992 -0.39779 -0.38475 -0.37765 -0.36523 -0.31057 -0.30980 -0.30838 -0.30537 -0.30262 -0.27236 -0.27087 0.01354 0.05196 0.05943 0.08387 0.09579 0.10732 0.11593 0.13136 0.13448 0.14384 0.15604 0.16861 0.17629 0.17870 0.18084 0.18416 0.19647 0.20922 0.22158 0.23285 0.23970 0.24701 0.25349 0.26027 0.26429 0.26809 0.28338 0.30242 0.31205 0.31577 0.31731 0.32707 0.37184 0.38019 0.46272 0.51975 0.52799 0.53085 0.55643 0.55820 0.58580 0.58831 0.60805 0.62639 0.63429 0.64378 0.94404 0.94854 0.95856 0.97177 0.97822 0.98370 0.99784 1.01589 1.02232 1.03079 1.03788 1.05768 1.07005 1.07305 1.09320 1.11665 1.19405 1.22360 1.23028 1.26259 1.26495 1.28756 1.29576 1.32327 1.32473 1.33085 1.38685 1.39073 1.41620 1.42831 1.46315 1.47135 1.49864 1.50930 1.52510 1.53761 1.56657 1.58941 1.60952 1.62277 1.67598 1.68768 1.69075 1.75819 1.79069 1.79822 1.86294 2.04906 2.06380 2.07084 2.08186 2.09822 2.28042 2.33904 2.43870 2.45623 2.47796 2.51684 2.55194 2.57956 2.58902 2.62482 2.69016 2.75124 2.75903 2.77452 2.80454 2.87044 2.93681 3.06933 3.07798 3.09121 3.10380 3.12755 3.13123 3.14346 3.14415 3.16156 3.17335 3.19952 3.21291 3.22142 3.31809 3.32890 3.33935 3.34661 3.38110 3.67937 3.70718 3.70774 3.72268 3.74353 3.90668 3.91020 3.92211 3.93883 3.94612 3.96798 4.95081 4.95780 4.95940 5.00708 5.02225 5.20117 5.22819 5.33970 5.34592 5.34965 5.39442 5.41637 5.61277 5.63054 5.67927 5.68520 5.71658 5.72675 49.87894 49.88614 49.91012 49.91264 49.92844 50.02263 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 -1.115534 0.420023 0.281175 0.432679 0.420002 0.408722 -0.786795 0.382506 -0.762370 0.308669 0.384238 0.305544 -0.768008 0.308214 -0.774469 0.311396 -0.755992 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834359 -0.020051 -0.033678 -0.039792 -0.030394 -0.041727 -1.00000 1.27095411e+00 1.20928663e+00 -8.46481430e-02 7.12332071e+01 2.94154687e-02 7.42955760e+01 -3.74398662e-01 -3.01353248e-01 6.60789028e+01 -8.2321 -4.9752 -0.0009 -0.0007 -0.0003 13.5189 22.8183 33.3625 63.0430 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 22.2181 31.2895 63.0337 65.6683 88.7914 107.6408 109.6720 161.0022 178.8728 189.5771 215.6548 243.4620 258.4343 270.5530 280.5851 295.3513 425.2978 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0.108929e+01 0.037145 0.085528 22 0.107542e+01 0.031577 0.072709 23 0.106413e+01 0.026995 0.062157 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.640328e+06 5.806402 13.369735 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2304 3.0737 -0.2152 4.4643 -83.3837 -50.2678 -44.8232 1.9236 -0.2402 -0.6858 -23.8921 9.2238 14.6684 1.9236 -0.2402 -0.6858 54.4544 36.7032 9.3379 -15.8656 -3.8822 13.5844 10.6847 -0.5388 -19.8381 1.7753 -1301.5615 -581.7838 -114.2566 -35.4995 -67.5791 55.3170 -15.8093 -0.7882 0.0477 -358.7379 -203.8818 -132.3544 11.4054 28.0426 -2.5763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006081 8.424E-10 9.697E-6 0.1309265 0.1460508 -458.2545572 -458.2536131 -458.312384 -9.8751195,1.3429047,8.5322148,-9.8763042,-6.1279439,-4.6828881 C01 [X(H11O6)] 1.6560932 -0.5054907 0.2944459 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-0.0782858 0.0255804 0.4470351 0.3812773 -0.0672334 -0.0583192 -0.0149219 0.2693655 -0.028947 -0.0561374 -0.0735483 0.395937 -1.0237445 -0.0844683 0.1799565 -0.0908021 -1.4250546 -0.0684647 0.1826541 -0.0674362 -0.754616 0.3361464 0.028397 -0.0901748 -0.0206354 0.3803693 -0.006681 -0.082596 0.0452371 0.3305439 -1.3802914 0.1388882 0.1490888 0.1347502 -1.1179185 0.091628 0.1526792 0.0955811 -0.7133695 0.3578768 -0.040885 -0.0696358 0.0004055 0.3800047 -0.0638371 -0.0084705 -0.0782182 0.3043393 -1.1246903 0.258354 -0.0923932 0.2512234 -0.8354234 0.1947981 -0.1243171 0.2239578 -1.0008035 71.6196854|-1.6238819|73.2724279|1.1931427|1.3361682|66.7155727 -0.000011198 0.000013869 -0.000015716 -0.000004800 -0.000004077 0.000017331 0.000007116 0.000008993 0.000009133 0.000018308 0.000006161 -0.000002992 0.000008757 -0.000005876 0.000005684 0.000009967 -0.000010572 0.000020252 0.000001378 0.000000059 -0.000022292 -0.000002571 -0.000000450 -0.000012529 -0.000005361 -0.000004859 0.000009844 -0.000012105 -0.000004879 0.000018756 -0.000002134 0.000003318 -0.000016844 0.000002378 0.000001212 0.000012318 0.000009955 0.000004315 -0.000002137 0.000001855 0.000001237 -0.000012910 -0.000001062 0.000000888 -0.000010837 -0.000005181 -0.000004865 -0.000001233 -0.000015300 -0.000004475 0.000004174 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.27,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.2699,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; 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/ CONF17 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 30 276.8027737694 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) -0.0136509395 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684052 0.000000 0.964432 2.163966 0.000000 1.635467 2.200840 2.148744 0.000000 1.642562 3.172183 2.141858 2.395165 0.000000 1.687769 2.198510 2.179070 3.155843 2.156806 0.000000 3.868957 4.826438 4.500805 3.019096 3.011759 4.768541 0.000000 3.343278 4.135870 3.963266 2.199421 2.906571 4.470467 0.979104 0.000000 2.681831 0.998075 3.103310 2.954653 4.130501 2.951730 5.539689 4.806552 0.000000 3.074338 1.552015 3.519874 3.676312 4.383156 2.782854 6.034818 5.403190 0.964119 0.000000 3.349723 4.522532 3.964974 2.919104 2.195996 4.077587 0.978841 1.525883 5.331994 5.730642 0.000000 3.072427 3.688640 3.517379 4.446801 2.752121 1.551247 5.283658 5.257068 4.333134 3.958042 4.459228 0.000000 2.648264 4.133915 3.091745 3.189294 1.006252 2.906747 2.813471 3.038990 5.066204 5.269517 1.851967 3.025180 0.000000 3.041245 4.327381 3.579074 3.788611 1.562463 2.748117 3.355576 3.655626 5.191159 5.224488 2.408341 2.410832 0.964688 0.000000 2.641706 2.967334 3.100592 1.006994 3.181978 4.114089 2.811804 1.848956 3.527118 4.330319 3.041742 5.348281 3.813951 4.457623 0.000000 3.040810 2.826036 3.595254 1.563971 3.787656 4.319397 3.353107 2.405170 3.126689 3.952157 3.659457 5.587838 4.461940 4.971024 0.964488 0.000000 2.684945 2.939263 3.122055 4.107215 2.910929 0.997592 5.462124 5.263497 3.493446 3.054415 4.730256 0.964179 3.457706 3.031475 5.036161 5.170079 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:.6074,-.0417,.8059;1.6785,-1.1124,.0693;.8243,-.0433,1.7456;-.4733,-1.2342,.5148;-.4816,1.1607,.5487;1.6175,1.0853,.0587;-2.9607,-.0188,-.6895;-2.416,-.7839,-.413;2.2917,-1.7535,-.388;2.9571,-1.1953,-.8065;-2.4204,.7418,-.3937;1.6623,2.5323,-.4985;-1.1637,1.8755,.3582;-.7375,2.4608,-.2792;-1.1619,-1.938,.304;-.7419,-2.5097,-.3495;2.2036,1.7388,-.4152; 1.8544252 1.2209933 0.8113511 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 -458.400608051287 -458.400608051 1 4.568382459003e+02 -1.648457686450e+03 4.564232613805e+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. PT38.600S Tue Jul 18 13:27:45 2023 -19.10757 -19.10673 -19.10358 -19.10284 -19.09888 -19.06149 -1.00145 -0.99255 -0.99132 -0.98697 -0.98083 -0.91504 -0.51762 -0.51680 -0.51336 -0.50846 -0.50078 -0.42413 -0.39992 -0.39779 -0.38475 -0.37765 -0.36523 -0.31057 -0.30980 -0.30838 -0.30537 -0.30262 -0.27236 -0.27087 0.01354 0.05196 0.05943 0.08387 0.09579 0.10732 0.11593 0.13136 0.13448 0.14384 0.15604 0.16861 0.17629 0.17870 0.18084 0.18416 0.19647 0.20922 0.22158 0.23285 0.23970 0.24701 0.25349 0.26027 0.26429 0.26809 0.28338 0.30242 0.31205 0.31577 0.31731 0.32707 0.37184 0.38019 0.46272 0.51975 0.52799 0.53085 0.55643 0.55820 0.58580 0.58831 0.60805 0.62639 0.63429 0.64378 0.94404 0.94854 0.95856 0.97177 0.97822 0.98370 0.99784 1.01589 1.02232 1.03079 1.03788 1.05768 1.07005 1.07305 1.09320 1.11665 1.19405 1.22360 1.23028 1.26259 1.26495 1.28756 1.29576 1.32327 1.32473 1.33085 1.38685 1.39073 1.41620 1.42831 1.46315 1.47135 1.49864 1.50930 1.52510 1.53761 1.56657 1.58941 1.60952 1.62277 1.67598 1.68768 1.69075 1.75819 1.79069 1.79822 1.86294 2.04906 2.06380 2.07084 2.08186 2.09822 2.28042 2.33904 2.43870 2.45623 2.47796 2.51684 2.55194 2.57956 2.58902 2.62482 2.69016 2.75124 2.75903 2.77452 2.80454 2.87044 2.93681 3.06933 3.07798 3.09121 3.10380 3.12755 3.13123 3.14346 3.14415 3.16156 3.17335 3.19952 3.21291 3.22142 3.31809 3.32890 3.33935 3.34661 3.38110 3.67937 3.70718 3.70774 3.72268 3.74353 3.90668 3.91020 3.92211 3.93883 3.94612 3.96798 4.95081 4.95780 4.95940 5.00708 5.02225 5.20117 5.22819 5.33970 5.34592 5.34965 5.39442 5.41637 5.61277 5.63054 5.67927 5.68520 5.71658 5.72675 49.87894 49.88614 49.91012 49.91264 49.92844 50.02263 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 -1.115534 0.420023 0.281175 0.432679 0.420002 0.408722 -0.786795 0.382506 -0.762370 0.308669 0.384238 0.305544 -0.768008 0.308214 -0.774469 0.311396 -0.755992 -1.00000 3.2304 3.0737 -0.2152 4.4643 -83.3837 -50.2678 -44.8232 1.9236 -0.2402 -0.6858 -23.8921 9.2238 14.6684 1.9236 -0.2402 -0.6858 54.4544 36.7032 9.3379 -15.8656 -3.8822 13.5844 10.6847 -0.5388 -19.8381 1.7753 -1301.5615 -581.7838 -114.2566 -35.4995 -67.5791 55.3170 -15.8093 -0.7882 0.0477 -358.7379 -203.8818 -132.3544 11.4054 28.0426 -2.5763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF17 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006081 RMSD=1.291e-09 Dipole=1.6560929,-0.5054909,0.294446 Quadrupole=-9.8751179,1.3429039,8.532214,-9.8763029,-6.1279439,-4.6828885 PG=C01 [X(H11O6)] 0 0.6298345578 0.5264805172 -0.6046339924 0 0.883101806 1.7553961684 0.5185993935 0 0.9922851352 0.8428433803 -1.4405012562 0 -0.9271074107 1.0138224388 -0.4898186095 0 0.2368806707 -1.0563492521 -0.8001985416 0 1.8977116257 -0.1775966213 0.2586903357 0 -2.6861768518 -1.4191875552 -0.1718877258 0 -2.5411165348 -0.4511966545 -0.1963113626 0 1.0076194906 2.4750505444 1.1988547241 0 1.7672940215 2.1880317466 1.7185080567 0 -1.7992407819 -1.7702200465 -0.3915469507 0 2.5339228696 -1.5411264608 0.6360329384 0 -0.033463461 -2.0214117946 -0.8902586166 0 0.493840126 -2.4886984181 -0.2313074394 0 -1.8967362711 1.2699504849 -0.3989601031 0 -1.9403933842 1.7983132639 0.4067475906 0 2.6255634846 -0.5951155562 0.7982266878 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.2699,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; 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/ CONF17 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 30 276.8027737694 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) -0.0136509395 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684052 0.000000 0.964432 2.163966 0.000000 1.635467 2.200840 2.148744 0.000000 1.642562 3.172183 2.141858 2.395165 0.000000 1.687769 2.198510 2.179070 3.155843 2.156806 0.000000 3.868957 4.826438 4.500805 3.019096 3.011759 4.768541 0.000000 3.343278 4.135870 3.963266 2.199421 2.906571 4.470467 0.979104 0.000000 2.681831 0.998075 3.103310 2.954653 4.130501 2.951730 5.539689 4.806552 0.000000 3.074338 1.552015 3.519874 3.676312 4.383156 2.782854 6.034818 5.403190 0.964119 0.000000 3.349723 4.522532 3.964974 2.919104 2.195996 4.077587 0.978841 1.525883 5.331994 5.730642 0.000000 3.072427 3.688640 3.517379 4.446801 2.752121 1.551247 5.283658 5.257068 4.333134 3.958042 4.459228 0.000000 2.648264 4.133915 3.091745 3.189294 1.006252 2.906747 2.813471 3.038990 5.066204 5.269517 1.851967 3.025180 0.000000 3.041245 4.327381 3.579074 3.788611 1.562463 2.748117 3.355576 3.655626 5.191159 5.224488 2.408341 2.410832 0.964688 0.000000 2.641706 2.967334 3.100592 1.006994 3.181978 4.114089 2.811804 1.848956 3.527118 4.330319 3.041742 5.348281 3.813951 4.457623 0.000000 3.040810 2.826036 3.595254 1.563971 3.787656 4.319397 3.353107 2.405170 3.126689 3.952157 3.659457 5.587838 4.461940 4.971024 0.964488 0.000000 2.684945 2.939263 3.122055 4.107215 2.910929 0.997592 5.462124 5.263497 3.493446 3.054415 4.730256 0.964179 3.457706 3.031475 5.036161 5.170079 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:.6074,-.0417,.8059;1.6785,-1.1124,.0693;.8243,-.0433,1.7456;-.4733,-1.2342,.5148;-.4816,1.1607,.5487;1.6175,1.0853,.0587;-2.9607,-.0188,-.6895;-2.416,-.7839,-.413;2.2917,-1.7535,-.388;2.9571,-1.1953,-.8065;-2.4204,.7418,-.3937;1.6623,2.5323,-.4985;-1.1637,1.8755,.3582;-.7375,2.4608,-.2792;-1.1619,-1.938,.304;-.7419,-2.5097,-.3495;2.2036,1.7388,-.4152; 1.8544252 1.2209933 0.8113511 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 -458.400608051287 -458.400608051 1 4.568382459003e+02 -1.648457686450e+03 4.564232613805e+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. PT254.400S Tue Jul 18 13:28:21 2023 -19.10757 -19.10673 -19.10358 -19.10284 -19.09888 -19.06149 -1.00145 -0.99255 -0.99132 -0.98697 -0.98083 -0.91504 -0.51762 -0.51680 -0.51336 -0.50846 -0.50078 -0.42413 -0.39992 -0.39779 -0.38475 -0.37765 -0.36523 -0.31057 -0.30980 -0.30838 -0.30537 -0.30262 -0.27236 -0.27087 0.01354 0.05196 0.05943 0.08387 0.09579 0.10732 0.11593 0.13136 0.13448 0.14384 0.15604 0.16861 0.17629 0.17870 0.18084 0.18416 0.19647 0.20922 0.22158 0.23285 0.23970 0.24701 0.25349 0.26027 0.26429 0.26809 0.28338 0.30242 0.31205 0.31577 0.31731 0.32707 0.37184 0.38019 0.46272 0.51975 0.52799 0.53085 0.55643 0.55820 0.58580 0.58831 0.60805 0.62639 0.63429 0.64378 0.94404 0.94854 0.95856 0.97177 0.97822 0.98370 0.99784 1.01589 1.02232 1.03079 1.03788 1.05768 1.07005 1.07305 1.09320 1.11665 1.19405 1.22360 1.23028 1.26259 1.26495 1.28756 1.29576 1.32327 1.32473 1.33085 1.38685 1.39073 1.41620 1.42831 1.46315 1.47135 1.49864 1.50930 1.52510 1.53761 1.56657 1.58941 1.60952 1.62277 1.67598 1.68768 1.69075 1.75819 1.79069 1.79822 1.86294 2.04906 2.06380 2.07084 2.08186 2.09822 2.28042 2.33904 2.43870 2.45623 2.47796 2.51684 2.55194 2.57956 2.58902 2.62482 2.69016 2.75124 2.75903 2.77452 2.80454 2.87044 2.93681 3.06933 3.07798 3.09121 3.10380 3.12755 3.13123 3.14346 3.14415 3.16156 3.17335 3.19952 3.21291 3.22142 3.31809 3.32890 3.33935 3.34661 3.38110 3.67937 3.70718 3.70774 3.72268 3.74353 3.90668 3.91020 3.92211 3.93883 3.94612 3.96798 4.95081 4.95780 4.95940 5.00708 5.02225 5.20117 5.22819 5.33970 5.34592 5.34965 5.39442 5.41637 5.61277 5.63054 5.67927 5.68520 5.71658 5.72675 49.87894 49.88614 49.91012 49.91264 49.92844 50.02263 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 -1.115534 0.420023 0.281175 0.432679 0.420002 0.408722 -0.786795 0.382506 -0.762370 0.308669 0.384238 0.305544 -0.768008 0.308214 -0.774469 0.311396 -0.755992 -1.00000 3.2304 3.0737 -0.2152 4.4643 -83.3837 -50.2678 -44.8232 1.9236 -0.2402 -0.6858 -23.8921 9.2238 14.6684 1.9236 -0.2402 -0.6858 54.4544 36.7032 9.3379 -15.8656 -3.8822 13.5844 10.6847 -0.5388 -19.8381 1.7753 -1301.5615 -581.7838 -114.2566 -35.4995 -67.5791 55.3170 -15.8093 -0.7882 0.0477 -358.7379 -203.8818 -132.3544 11.4054 28.0426 -2.5763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF17 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006081 RMSD=1.291e-09 Dipole=1.6560929,-0.5054909,0.294446 Quadrupole=-9.8751179,1.3429039,8.532214,-9.8763029,-6.1279439,-4.6828885 PG=C01 [X(H11O6)] 0 0.6298345578 0.5264805172 -0.6046339924 0 0.883101806 1.7553961684 0.5185993935 0 0.9922851352 0.8428433803 -1.4405012562 0 -0.9271074107 1.0138224388 -0.4898186095 0 0.2368806707 -1.0563492521 -0.8001985416 0 1.8977116257 -0.1775966213 0.2586903357 0 -2.6861768518 -1.4191875552 -0.1718877258 0 -2.5411165348 -0.4511966545 -0.1963113626 0 1.0076194906 2.4750505444 1.1988547241 0 1.7672940215 2.1880317466 1.7185080567 0 -1.7992407819 -1.7702200465 -0.3915469507 0 2.5339228696 -1.5411264608 0.6360329384 0 -0.033463461 -2.0214117946 -0.8902586166 0 0.493840126 -2.4886984181 -0.2313074394 0 -1.8967362711 1.2699504849 -0.3989601031 0 -1.9403933842 1.7983132639 0.4067475906 0 2.6255634846 -0.5951155562 0.7982266878 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:.6298,.5265,-.6046;.8831,1.7554,.5186;.9923,.8428,-1.4405;-.9271,1.0138,-.4898;.2369,-1.0563,-.8002;1.8977,-.1776,.2587;-2.6862,-1.4192,-.1719;-2.5411,-.4512,-.1963;1.0076,2.4751,1.1989;1.7673,2.188,1.7185;-1.7992,-1.7702,-.3915;2.5339,-1.5411,.636;-.0335,-2.0214,-.8903;.4938,-2.4887,-.2313;-1.8967,1.2699,-.399;-1.9404,1.7983,.4067;2.6256,-.5951,.7982; 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/ CONF17 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 30 276.8027737694 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) -0.0136509395 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684052 0.000000 0.964432 2.163966 0.000000 1.635467 2.200840 2.148744 0.000000 1.642562 3.172183 2.141858 2.395165 0.000000 1.687769 2.198510 2.179070 3.155843 2.156806 0.000000 3.868957 4.826438 4.500805 3.019096 3.011759 4.768541 0.000000 3.343278 4.135870 3.963266 2.199421 2.906571 4.470467 0.979104 0.000000 2.681831 0.998075 3.103310 2.954653 4.130501 2.951730 5.539689 4.806552 0.000000 3.074338 1.552015 3.519874 3.676312 4.383156 2.782854 6.034818 5.403190 0.964119 0.000000 3.349723 4.522532 3.964974 2.919104 2.195996 4.077587 0.978841 1.525883 5.331994 5.730642 0.000000 3.072427 3.688640 3.517379 4.446801 2.752121 1.551247 5.283658 5.257068 4.333134 3.958042 4.459228 0.000000 2.648264 4.133915 3.091745 3.189294 1.006252 2.906747 2.813471 3.038990 5.066204 5.269517 1.851967 3.025180 0.000000 3.041245 4.327381 3.579074 3.788611 1.562463 2.748117 3.355576 3.655626 5.191159 5.224488 2.408341 2.410832 0.964688 0.000000 2.641706 2.967334 3.100592 1.006994 3.181978 4.114089 2.811804 1.848956 3.527118 4.330319 3.041742 5.348281 3.813951 4.457623 0.000000 3.040810 2.826036 3.595254 1.563971 3.787656 4.319397 3.353107 2.405170 3.126689 3.952157 3.659457 5.587838 4.461940 4.971024 0.964488 0.000000 2.684945 2.939263 3.122055 4.107215 2.910929 0.997592 5.462124 5.263497 3.493446 3.054415 4.730256 0.964179 3.457706 3.031475 5.036161 5.170079 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:.6074,-.0417,.8059;1.6785,-1.1124,.0693;.8243,-.0433,1.7456;-.4733,-1.2342,.5148;-.4816,1.1607,.5487;1.6175,1.0853,.0587;-2.9607,-.0188,-.6895;-2.416,-.7839,-.413;2.2917,-1.7535,-.388;2.9571,-1.1953,-.8065;-2.4204,.7418,-.3937;1.6623,2.5323,-.4985;-1.1637,1.8755,.3582;-.7375,2.4608,-.2792;-1.1619,-1.938,.304;-.7419,-2.5097,-.3495;2.2036,1.7388,-.4152; 1.8544252 1.2209933 0.8113511 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= 3.75D-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 -458.404567881512 -458.416364151342 -0.011796269830 -458.416424331271 -0.000060179929 -458.416438522793 -0.000014191522 -458.416446941028 -0.000008418235 -458.416446961157 -0.000000020129 -458.416447023043 -0.000000061886 -458.416447023062 -0.000000000019 -458.416447023225 -0.000000000163 -458.416447023 9 4.567870384949e+02 -1.648615142915e+03 4.566160862791e+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. PT399.600S Tue Jul 18 13:29:11 2023 -19.10737 -19.10657 -19.10353 -19.10281 -19.09899 -19.06139 -1.00036 -0.99143 -0.99014 -0.98578 -0.97972 -0.91417 -0.51642 -0.51560 -0.51208 -0.50731 -0.49960 -0.42387 -0.40008 -0.39808 -0.38511 -0.37786 -0.36530 -0.31089 -0.31014 -0.30883 -0.30581 -0.30302 -0.27210 -0.27050 0.01225 0.05063 0.05773 0.08200 0.09441 0.10592 0.11530 0.13054 0.13362 0.14271 0.15491 0.16723 0.17552 0.17754 0.17941 0.18188 0.19436 0.20600 0.21942 0.23150 0.23764 0.24245 0.24866 0.25641 0.26169 0.26315 0.27759 0.29146 0.30184 0.31144 0.31533 0.31778 0.35947 0.36554 0.43511 0.46836 0.50247 0.50955 0.51448 0.52132 0.53420 0.54087 0.54620 0.57207 0.58242 0.62169 0.62947 0.66578 0.67305 0.67543 0.69747 0.71035 0.71488 0.74349 0.74699 0.76200 0.76827 0.78176 0.78631 0.80370 0.81725 0.83163 0.84811 0.85362 0.86419 0.87305 0.89303 0.90368 0.91828 0.93182 0.94004 0.94939 0.95949 0.97766 0.98856 0.99965 1.01024 1.02742 1.03268 1.03389 1.04828 1.06462 1.07123 1.07374 1.09955 1.10847 1.11925 1.13099 1.14001 1.14322 1.15964 1.18129 1.18657 1.20500 1.21765 1.22893 1.26333 1.28654 1.28998 1.29824 1.31753 1.33401 1.35829 1.39118 1.41099 1.43947 1.46517 1.47943 1.48596 1.53142 1.55330 1.56673 1.58418 1.59113 1.59997 1.60379 1.61775 1.65544 1.67719 1.68858 1.70130 1.79672 1.84809 1.89704 1.96682 1.97713 2.03780 2.14535 2.19531 2.22801 2.35074 2.39532 2.58848 2.68922 2.71763 2.72278 2.73663 2.74602 2.75793 2.77497 2.79729 2.84164 2.85352 3.02565 3.05419 3.11913 3.12668 3.14266 3.16862 3.18601 3.21732 3.22570 3.24642 3.25026 3.27601 3.28990 3.31240 3.32997 3.37262 3.39216 3.39731 3.40852 3.43598 3.45898 3.46655 3.46986 3.49286 3.51072 3.52987 3.57838 3.59257 3.61189 3.64195 3.77712 3.77933 3.87334 3.88955 3.96012 3.99124 3.99476 4.00627 4.02575 4.06079 4.09833 4.12426 4.14000 4.17096 4.20792 4.22426 4.23060 4.25313 4.27913 4.30187 4.35785 4.38163 4.45050 4.63812 4.66677 4.67125 4.71870 4.76182 4.78057 4.83931 4.87632 4.90884 4.97123 5.00957 5.01027 5.01107 5.01844 5.02034 5.03539 5.03756 5.04008 5.07511 5.11371 5.14502 5.15925 5.17772 5.19248 5.23721 5.25441 5.25954 5.27488 5.30616 5.31745 5.32862 5.33227 5.35592 5.36299 5.38436 5.39615 5.43060 5.45238 5.45972 5.46115 5.47105 5.48122 5.53652 5.58154 5.58780 5.59158 5.59742 5.59873 5.60467 5.60590 5.64262 5.67466 5.71774 5.73028 5.73520 5.80383 5.84253 5.90364 6.04591 6.08136 6.86086 6.91008 6.95679 6.98208 6.98717 7.00723 7.01156 7.02704 7.06978 7.07228 7.14949 14.33147 14.33656 14.34310 14.35528 14.35862 14.36145 14.37028 14.37225 14.39672 14.40314 14.40772 14.41456 14.42437 14.46788 14.47293 14.49275 14.54471 14.56803 14.63293 14.64348 14.64715 14.65094 14.67625 14.68020 15.02933 15.05691 15.05830 15.07519 15.08189 15.10403 50.01529 50.02499 50.03237 50.03547 50.05637 50.19994 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 -1.219149 0.526131 0.244387 0.560619 0.559264 0.525707 -0.862900 0.428894 -0.833046 0.301070 0.428423 0.299242 -0.855841 0.292856 -0.856073 0.292002 -0.831586 -1.00000 3.0215 2.8775 -0.2109 4.1778 -81.5056 -49.5815 -44.5642 1.7793 -0.3293 -0.6981 -22.9552 8.9689 13.9863 1.7793 -0.3293 -0.6981 51.6216 34.4709 9.2760 -15.5991 -3.5571 12.2420 10.1216 -0.5895 -19.5171 1.5761 -1273.6114 -575.2903 -113.2558 -32.8552 -64.8154 51.3883 -15.3335 -0.3850 0.0336 -351.9749 -200.9590 -131.2985 10.6792 26.0975 -2.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF17water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.416447 RMSD=4.665e-09 Dipole=1.5487547,-0.4745887,0.2789006 Quadrupole=-9.5435052,1.3814282,8.162077,-9.518382,-5.8097424,-4.4558544 PG=C01 [X(H11O6)] 0 0.6298345578 0.5264805172 -0.6046339924 0 0.883101806 1.7553961684 0.5185993935 0 0.9922851352 0.8428433803 -1.4405012562 0 -0.9271074107 1.0138224388 -0.4898186095 0 0.2368806707 -1.0563492521 -0.8001985416 0 1.8977116257 -0.1775966213 0.2586903357 0 -2.6861768518 -1.4191875552 -0.1718877258 0 -2.5411165348 -0.4511966545 -0.1963113626 0 1.0076194906 2.4750505444 1.1988547241 0 1.7672940215 2.1880317466 1.7185080567 0 -1.7992407819 -1.7702200465 -0.3915469507 0 2.5339228696 -1.5411264608 0.6360329384 0 -0.033463461 -2.0214117946 -0.8902586166 0 0.493840126 -2.4886984181 -0.2313074394 0 -1.8967362711 1.2699504849 -0.3989601031 0 -1.9403933842 1.7983132639 0.4067475906 0 2.6255634846 -0.5951155562 0.7982266878