Gaussian 16 GINC-FUENTE LAMSABHI Optimization acidity/ CONF36 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.3444,-1.2702,-.8292;1.0491,-1.6261,.0299;-.3907,-1.7,-1.6904;.0623,.2049,-.9637;-1.751,-1.1399,-.1155;2.6449,1.4868,1.2073;-1.9939,1.7661,.5723;-2.3163,.8403,.5726;1.8799,-1.754,.5696;2.2764,-.8651,.5927;-1.1715,1.7085,.0464;1.8932,1.1542,-.1035;-2.6335,-.9656,.3585;-2.5648,-1.4258,1.2032;.3375,1.1966,-.9164;.3612,1.5202,-1.8247;2.7429,1.0074,.376; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187744/Gau-17554.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187744/" 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/ CONF36 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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.6754 0.9636 1.536 1.5826 0.9989 1.0303 1.0168 0.9647 0.9804 0.9779 1.846 0.9736 1.8617 1.7558 0.9866 0.9643 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 8 2 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 8 14 14 11 12 16 12 16 16 12 113.7948 91.6404 121.6996 111.2776 113.3969 101.289 102.7688 103.5687 94.1646 105.3519 110.6731 94.1234 103.5701 106.6391 119.0359 114.4994 114.9813 104.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 15 1 1 1 7 7 15 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 15 17 9 15 13 13 15 17 12 7 7 4 5 2 12 7 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4468 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 175.9166 174.7007 168.6496 167.5794 172.6155 177.7351 173.198 180.4291 180.8116 182.0047 180.5139 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 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 8 8 4 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 15 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 15 15 15 17 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 4 12 16 6 6 6 114.5112 0.8712 -102.3394 89.7896 -22.0993 -126.6094 121.5017 -7.9219 -119.8107 -117.8803 2.2261 124.9103 125.8195 -114.0741 8.6102 4.3678 124.4742 -112.8416 5.4354 112.184 0.2994 -105.2645 108.9242 -117.6526 -16.5999 127.3675 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 304 204 278.8375912419 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= 4.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 33 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00081 0.00146 0.00335 0.00473 0.00629 0.00950 0.01190 0.01470 0.01915 0.02242 0.02528 0.02591 0.02900 0.04151 0.04278 0.04501 0.04827 0.05238 0.05519 0.06121 0.06812 0.07050 0.07363 0.07497 0.07820 0.07993 0.09029 0.09867 0.10394 0.11201 0.16149 0.18866 0.33724 0.41968 0.48378 0.49969 0.50382 0.50828 0.52815 0.54569 0.54613 0.54720 0.56716 0.63276 -1.77413969e-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 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 3.17143 1.82125 2.91047 2.99541 1.88750 1.94744 1.92135 1.82312 1.85159 1.84840 3.48570 1.84006 3.51450 3.31811 1.86475 1.82223 1.82303 1.95241 1.57942 2.23627 1.91290 1.94996 1.74750 1.79162 1.80824 1.64979 1.83925 1.95918 1.64648 1.80911 1.85421 2.12048 1.98163 1.98369 1.83306 3.07301 3.08259 3.05817 2.93989 2.92221 3.01504 3.10751 3.03406 3.14362 3.16802 3.17521 3.13051 1.99659 0.05969 -1.72226 1.56868 -0.41755 -2.14144 2.15551 -0.12768 -2.11391 -2.17928 -0.03471 2.07559 2.12443 -2.01419 0.09611 0.06433 2.20890 -1.96399 0.08893 1.95952 0.01515 -1.83824 1.90171 -1.92363 -0.13727 2.37411 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 -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 0.00004 -0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00022 0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00006 0.00001 -0.00017 -0.00000 0.00007 0.00000 -0.00028 0.00005 0.00017 0.00000 -0.00005 -0.00001 0.00000 0.00006 -0.00004 0.00003 -0.00000 -0.00005 -0.00002 -0.00003 0.00005 0.00003 0.00013 0.00011 0.00009 -0.00008 0.00012 -0.00013 0.00007 -0.00011 0.00009 0.00010 -0.00019 0.00004 0.00007 -0.00022 0.00001 0.00008 -0.00021 0.00002 0.00014 0.00011 -0.00008 -0.00010 -0.00008 0.00057 0.00052 0.00045 0.00002 0.00000 0.00002 -0.00014 -0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00005 -0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00000 0.00002 -0.00007 -0.00011 0.00003 -0.00003 0.00023 0.00003 -0.00000 -0.00007 0.00004 -0.00000 0.00009 0.00007 0.00001 -0.00013 0.00005 -0.00003 0.00002 -0.00001 -0.00026 -0.00007 0.00012 -0.00006 -0.00005 -0.00004 -0.00009 -0.00002 -0.00004 -0.00007 -0.00003 0.00021 0.00020 -0.00001 0.00007 0.00010 -0.00011 -0.00008 0.00003 0.00006 0.00007 -0.00007 0.00001 0.00004 -0.00009 -0.00001 -0.00004 -0.00018 -0.00010 -0.00009 -0.00007 0.00009 -0.00002 0.00015 -0.00016 -0.00005 -0.00019 0.00006 -0.00000 0.00006 -0.00011 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00007 -0.00017 0.00002 -0.00000 -0.00000 0.00005 -0.00006 -0.00013 0.00004 -0.00006 0.00025 0.00004 -0.00002 -0.00013 0.00004 -0.00017 0.00009 0.00014 0.00001 -0.00042 0.00010 0.00014 0.00002 -0.00005 -0.00027 -0.00007 0.00018 -0.00010 -0.00003 -0.00004 -0.00014 -0.00004 -0.00007 -0.00002 -0.00000 0.00034 0.00031 0.00007 -0.00001 0.00022 -0.00023 -0.00000 -0.00008 0.00015 0.00017 -0.00026 0.00005 0.00011 -0.00032 -0.00000 0.00004 -0.00039 -0.00008 0.00005 0.00004 0.00001 -0.00012 0.00007 0.00041 0.00047 0.00026 3.17149 1.82125 2.91054 2.99530 1.88749 1.94739 1.92138 1.82312 1.85160 1.84840 3.48567 1.84006 3.51443 3.31795 1.86477 1.82222 1.82302 1.95246 1.57937 2.23614 1.91295 1.94990 1.74774 1.79166 1.80822 1.64966 1.83930 1.95901 1.64657 1.80925 1.85423 2.12006 1.98173 1.98383 1.83308 3.07296 3.08232 3.05810 2.94007 2.92211 3.01501 3.10747 3.03391 3.14358 3.16795 3.17519 3.13051 1.99692 0.06000 -1.72219 1.56867 -0.41733 -2.14167 2.15551 -0.12776 -2.11377 -2.17911 -0.03497 2.07564 2.12454 -2.01450 0.09611 0.06437 2.20851 -1.96407 0.08898 1.95956 0.01516 -1.83836 1.90178 -1.92321 -0.13680 2.37437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001047 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.823662e-09 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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.6782 0.9638 1.5402 1.5851 0.9988 1.0305 1.0167 0.9648 0.9798 0.9781 1.8446 0.9737 1.8598 1.7559 0.9868 0.9643 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 2 2 2 3 3 4 8 2 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 8 14 14 11 12 16 12 16 16 12 111.8647 90.4944 128.1288 109.6012 111.7243 100.1242 102.6523 103.6048 94.5261 105.3814 112.253 94.3361 103.6543 106.2386 121.4944 113.5391 113.6572 105.0268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 1 7 7 15 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 12 7 7 4 5 2 12 7 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.0706 -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 = 0.0 176.6194 175.2203 168.4435 167.4304 172.749 178.0473 173.8385 180.1159 181.5139 181.9261 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 8 8 4 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 15 15 15 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 4 12 16 6 6 114.396 3.4201 -98.6783 89.8787 -23.9241 -122.6954 123.5018 -7.3155 -121.1183 -124.8633 -1.9886 118.9226 121.7209 -115.4043 5.5068 3.6856 126.5604 -112.5285 5.0953 112.2725 0.8679 -105.3233 108.96 -110.2157 -7.8652 -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) -0.0134010897 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:-.3444,-1.2702,-.8292;1.0491,-1.6261,.0299;-.3907,-1.7,-1.6904;.0623,.2049,-.9637;-1.7509,-1.1399,-.1155;2.6449,1.4868,1.2073;-1.9939,1.7661,.5723;-2.3163,.8403,.5726;1.8799,-1.754,.5696;2.2764,-.8651,.5927;-1.1715,1.7085,.0463;1.8932,1.1542,-.1035;-2.6335,-.9656,.3585;-2.5648,-1.4258,1.2032;.3375,1.1966,-.9164;.3612,1.5202,-1.8247;2.7429,1.0074,.376; 0.000000 1.675378 0.000000 0.963563 2.244546 0.000000 1.535988 2.305099 2.088510 0.000000 1.582604 2.845704 2.155038 2.411559 0.000000 4.548030 3.690886 5.269459 3.609218 5.288938 0.000000 3.728853 4.589297 4.438955 3.004147 2.996190 4.690434 0.000000 3.210499 4.207549 3.909222 2.901991 2.171211 5.043239 0.980379 0.000000 2.671811 0.998896 3.204057 3.080897 3.745622 3.390391 5.234337 4.933401 0.000000 3.009131 1.549817 3.608733 2.910272 4.098378 2.458690 5.015978 4.899158 0.973563 0.000000 3.212969 4.006359 3.904339 2.191652 2.911230 3.995246 0.977921 1.530119 4.644778 4.337089 0.000000 3.378013 2.908580 3.985042 2.234547 4.306084 1.547235 3.992591 4.274937 2.985074 2.170064 3.118008 0.000000 2.596746 3.755758 3.125256 3.222620 1.016805 5.881824 2.813744 1.845981 4.586575 4.916478 3.063589 5.019676 0.000000 3.014119 3.804895 3.629667 3.775715 1.575766 5.968613 3.303401 2.365272 4.501630 4.911655 3.619859 5.313855 0.964340 0.000000 2.560767 3.060956 3.085381 1.030276 3.234519 3.149396 2.824213 3.063759 3.646015 3.207454 1.861728 1.755803 3.889345 4.448921 0.000000 3.045514 3.716453 3.309579 1.600264 3.802463 3.795995 3.369402 3.657654 4.331250 3.898968 2.426022 2.333139 4.462488 5.138939 0.964515 0.000000 4.021342 3.150160 4.628058 3.102281 5.004665 0.964668 4.801208 5.065728 2.899567 1.941891 3.990305 0.986608 5.726939 5.897122 2.737142 3.283024 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:-.3444,1.2702,.8292;1.0491,1.6261,-.0299;-.3907,1.7,1.6904;.0623,-.2049,.9637;-1.7509,1.1399,.1155;2.6449,-1.4868,-1.2073;-1.9939,-1.7661,-.5723;-2.3163,-.8403,-.5726;1.8799,1.754,-.5696;2.2764,.8651,-.5927;-1.1715,-1.7085,-.0463;1.8932,-1.1542,.1035;-2.6335,.9656,-.3585;-2.5648,1.4258,-1.2032;.3375,-1.1966,.9164;.3612,-1.5202,1.8247;2.7429,-1.0074,-.376; 2.0372594 1.1511541 0.8607571 -19.11561 -19.10910 -19.10300 -19.09921 -19.09099 -19.05535 -1.00793 -0.99682 -0.98795 -0.98036 -0.97677 -0.90900 -0.52668 -0.51855 -0.51306 -0.50501 -0.49950 -0.42173 -0.40498 -0.39621 -0.38494 -0.37903 -0.35909 -0.31483 -0.31305 -0.30730 -0.30264 -0.29871 -0.26677 -0.26473 0.01818 0.05350 0.07118 0.07600 0.10323 0.11051 0.11186 0.12630 0.12787 0.15433 0.15612 0.15803 0.16438 0.17341 0.18708 0.19195 0.20271 0.21864 0.22692 0.23362 0.23799 0.24404 0.25378 0.25784 0.27029 0.27612 0.28872 0.30593 0.31545 0.32679 0.33144 0.37368 0.38817 0.45308 0.47773 0.50510 0.51580 0.52694 0.56160 0.57129 0.58886 0.60424 0.62323 0.63374 0.64063 0.64716 0.93179 0.95361 0.95936 0.97040 0.99383 0.99782 1.00486 1.02176 1.02792 1.04680 1.05980 1.06640 1.08971 1.10970 1.11646 1.12528 1.15097 1.18678 1.22866 1.23352 1.26950 1.27396 1.30669 1.32041 1.33478 1.34188 1.36438 1.37726 1.39327 1.43133 1.44912 1.45576 1.49592 1.52573 1.53633 1.53762 1.59642 1.60833 1.61375 1.65111 1.67032 1.72604 1.73492 1.75389 1.78786 1.81224 1.98578 2.03213 2.03875 2.05874 2.07047 2.22248 2.27075 2.28842 2.34230 2.43482 2.44445 2.53788 2.56706 2.59136 2.60733 2.61207 2.69711 2.71967 2.76025 2.76616 2.77819 2.83653 3.01304 3.08339 3.08926 3.09299 3.11440 3.12818 3.12917 3.13671 3.15110 3.16087 3.16580 3.18535 3.24977 3.26503 3.31849 3.32648 3.33541 3.35860 3.38173 3.67938 3.68625 3.72646 3.74049 3.76379 3.88901 3.90679 3.91987 3.93857 3.94899 3.96819 4.95438 4.96475 5.00941 5.02304 5.09123 5.10724 5.14817 5.32999 5.34309 5.39272 5.40287 5.44644 5.58287 5.65745 5.68657 5.73200 5.73500 5.75275 49.88774 49.89281 49.90375 49.92030 49.93447 50.00268 1-A. 0.8942 -2.3869 2.1128 3.3107 -77.5110 -59.9412 -35.0457 -16.1451 0.1589 -1.3010 -20.0117 -2.4419 22.4536 -16.1451 0.1589 -1.3010 3.9980 -9.4109 13.5159 2.3211 -1.0325 -7.3151 1.5398 -3.7297 13.6433 23.5897 -1287.2169 -596.3719 -124.9561 -41.1368 -3.1191 -108.6208 -1.7116 0.8712 -5.9799 -345.8248 -164.5685 -95.6729 -0.3189 -1.6662 -41.6888 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; 0.000000 1.678250 0.000000 0.963766 2.224879 0.000000 1.540157 2.287621 2.072883 0.000000 1.585105 2.934973 2.138296 2.396439 0.000000 4.509936 3.640101 5.228667 3.585588 5.271594 0.000000 3.750049 4.702797 4.413897 3.004959 2.998814 4.774864 0.000000 3.229665 4.328100 3.886772 2.898883 2.175342 5.096321 0.979820 0.000000 2.675238 0.998823 3.179945 3.065312 3.853483 3.346791 5.390962 5.094866 0.000000 3.018644 1.550264 3.592960 2.899129 4.187001 2.424629 5.163246 5.045126 0.973719 0.000000 3.232231 4.088644 3.879831 2.193322 2.909491 4.064416 0.978129 1.528602 4.758026 4.446556 0.000000 3.391609 2.903394 3.985694 2.235935 4.321084 1.548592 4.038109 4.313072 2.979522 2.164822 3.154973 0.000000 2.599685 3.868172 3.102510 3.206682 1.016736 5.884090 2.811147 1.844551 4.732728 5.038292 3.057174 5.040989 0.000000 3.019325 3.957172 3.618729 3.770767 1.575973 5.990553 3.325219 2.383140 4.703900 5.083886 3.635771 5.360737 0.964281 0.000000 2.566412 3.048711 3.064747 1.030542 3.220500 3.155648 2.822157 3.058018 3.636343 3.200366 1.859793 1.755870 3.873392 4.448897 0.000000 3.038675 3.660108 3.267735 1.596459 3.777579 3.805317 3.354802 3.640981 4.265887 3.838855 2.412998 2.318001 4.434898 5.126499 0.964704 0.000000 4.038768 3.151847 4.634860 3.104297 5.038579 0.964753 4.875064 5.131753 2.900165 1.942110 4.047106 0.986782 5.773760 5.976805 2.737557 3.259769 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:-.3064,1.3134,.7354;1.1657,1.6028,-.0166;-.3537,1.7289,1.6037;.0522,-.176,.8941;-1.7382,1.1855,.0673;2.5972,-1.5076,-1.2522;-2.1107,-1.7376,-.4889;-2.3973,-.8013,-.5245;2.0394,1.7032,-.4901;2.3888,.7948,-.5213;-1.2654,-1.6845,.0003;1.8538,-1.2164,.0747;-2.6421,1.0202,-.3677;-2.6015,1.4689,-1.2203;.2934,-1.1778,.879;.3258,-1.4613,1.8006;2.723,-1.1132,-.3808; 2.0749673 1.1245497 0.8338895 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= 4.29D-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 3.51792467e-01 -9.39083386e-01 8.31220162e-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 -0.000125184 -0.000055895 0.000180970 0.000032671 -0.000030156 -0.000109153 0.000022239 0.000062709 -0.000014739 -0.000011654 -0.000217257 -0.000277029 0.000072573 0.000018832 -0.000054227 0.000135702 -0.000022664 0.000156323 -0.000319464 -0.000319558 -0.000039125 0.000255139 0.000372083 0.000021973 0.000005707 -0.000116634 0.000014284 0.000020403 0.000097253 0.000000977 0.000127973 -0.000065905 -0.000030127 -0.000177067 0.000051153 0.000043181 -0.000060655 0.000044171 0.000105439 -0.000026438 -0.000076530 -0.000059300 0.000119052 0.000496826 0.000300649 -0.000088827 -0.000222156 -0.000068546 0.000017831 -0.000016273 -0.000171550 0.000496826 0.000153851 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400346425306 -458.400346620110 -0.000000194804 -458.400346619327 0.000000000782 -458.400346622835 -0.000000003508 -458.400346622908 -0.000000000073 -458.400346622917 -0.000000000009 -458.400346623 6 4.568454078004e+02 -1.651187184603e+03 4.579795683460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324533350 LenY= 11324491293 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) PT4821.600S Tue Jul 18 16:50:24 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 -1.141805 0.417644 0.288580 0.467597 0.441586 0.309888 -0.791220 0.387387 -0.819532 0.365567 0.380737 0.417900 -0.785659 0.302593 -0.813727 0.314639 -0.742176 -1.00000 -19.11555 -19.10947 -19.10312 -19.09912 -19.09111 -19.05549 -1.00798 -0.99692 -0.98810 -0.98043 -0.97682 -0.90909 -0.52599 -0.51811 -0.51332 -0.50503 -0.49911 -0.42105 -0.40528 -0.39627 -0.38561 -0.37893 -0.36047 -0.31459 -0.31306 -0.30742 -0.30269 -0.29873 -0.26682 -0.26471 0.01822 0.05327 0.07106 0.07627 0.10321 0.11031 0.11260 0.12697 0.12793 0.15271 0.15723 0.15830 0.16463 0.17252 0.18740 0.18967 0.20235 0.21904 0.22554 0.23135 0.23817 0.24585 0.25374 0.25867 0.26927 0.27626 0.28851 0.31049 0.31544 0.32717 0.33030 0.36830 0.39290 0.44772 0.47841 0.50445 0.51209 0.52600 0.55988 0.57041 0.59085 0.60341 0.62340 0.63072 0.64035 0.64914 0.92609 0.95342 0.95882 0.97306 0.99263 0.99613 1.00475 1.02005 1.02925 1.04623 1.05907 1.06621 1.08508 1.11362 1.11704 1.12493 1.14669 1.19530 1.22483 1.23656 1.26683 1.27950 1.30908 1.32086 1.33595 1.33972 1.36353 1.37931 1.39237 1.42732 1.44735 1.45453 1.50023 1.52087 1.53722 1.54430 1.59370 1.60782 1.61357 1.64928 1.66573 1.72587 1.73548 1.75185 1.78850 1.81314 1.96403 2.03164 2.04135 2.05649 2.06858 2.24894 2.27172 2.29871 2.35003 2.44028 2.45783 2.54323 2.56677 2.58791 2.60732 2.61485 2.70295 2.72696 2.76033 2.76797 2.78181 2.83879 3.00584 3.08517 3.08787 3.09139 3.11690 3.12568 3.13144 3.14181 3.15160 3.16003 3.16696 3.18211 3.24349 3.26499 3.31718 3.32307 3.33584 3.35556 3.38230 3.67662 3.68834 3.72698 3.73727 3.76564 3.88680 3.90590 3.91936 3.93887 3.94988 3.96858 4.95409 4.96210 5.01194 5.02024 5.09843 5.10815 5.16225 5.32919 5.34492 5.39275 5.40336 5.44534 5.58145 5.65868 5.68257 5.72644 5.73322 5.75413 49.88813 49.89199 49.90289 49.92076 49.93303 50.00218 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 -1.141118 0.416499 0.285803 0.469325 0.442429 0.309504 -0.791292 0.388139 -0.820234 0.367418 0.380527 0.420198 -0.788503 0.304181 -0.811637 0.312848 -0.744086 -1.00000 2.53496377e-01 -8.66887924e-01 6.98620776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6443 -2.2034 1.7757 2.9023 -79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119 -21.6503 -2.3960 24.0463 -16.1460 0.2916 -1.1119 1.3081 -7.5898 11.3282 0.1600 0.8871 -7.9927 1.4065 -3.5478 10.8272 22.8550 -1346.4987 -599.2165 -109.3426 -50.3097 1.3374 -103.7176 -1.5285 0.6440 -5.2999 -371.0191 -167.4373 -91.4623 -1.4457 -0.5583 -41.4354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4003466 5.484E-9 9.471E-6 -15.3807223,-2.476985,17.8577073,12.4034651,-0.058725,-1.0596313 C01[X(H11O6)] 0.2778346 0.8666578 -0.6895928 -0.000016587 0.000010066 0.000008173 0.000006254 0.000005112 -0.000010377 -0.000000710 0.000003703 -0.000005742 0.000017281 0.000006665 -0.000006579 0.000021368 -0.000011718 -0.000013872 0.000000514 0.000002923 -0.000001597 -0.000003893 -0.000003265 0.000009957 -0.000004554 -0.000016380 0.000007502 0.000008309 0.000007493 -0.000011933 0.000002742 0.000004386 -0.000005406 0.000005020 -0.000000600 0.000011378 0.000006289 0.000008709 0.000008360 -0.000004554 -0.000011032 0.000008613 0.000004950 -0.000010805 -0.000000002 -0.000028797 -0.000011404 0.000000686 -0.000002803 0.000008491 0.000003557 -0.000010828 0.000007657 -0.000002717 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; Gaussian 16 GINC-FUENTE LAMSABHI Optimization acidity/ CONF36 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; Optimization acidity/ CONF36 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/CONF36/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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.6782 0.9638 1.5402 1.5851 0.9988 1.0305 1.0167 0.9648 0.9798 0.9781 1.8446 0.9737 1.8598 1.7559 0.9868 0.9643 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 2 2 2 3 3 4 8 2 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 8 14 14 11 12 16 12 16 16 12 111.8647 90.4944 128.1288 109.6012 111.7243 100.1242 102.6523 103.6048 94.5261 105.3814 112.253 94.3361 103.6543 106.2386 121.4944 113.5391 113.6572 105.0268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 15 1 1 1 7 7 15 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 15 17 9 15 13 13 15 17 12 7 7 4 5 2 12 7 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.0706 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 176.6194 175.2203 168.4435 167.4304 172.749 178.0473 173.8385 180.1159 181.5139 181.9261 179.365 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 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 8 8 4 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 15 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 15 15 15 17 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 4 12 16 6 6 6 114.396 3.4201 -98.6783 89.8787 -23.9241 -122.6954 123.5018 -7.3155 -121.1183 -124.8633 -1.9886 118.9226 121.7209 -115.4043 5.5068 3.6856 126.5604 -112.5285 5.0953 112.2725 0.8679 -105.3233 108.96 -110.2157 -7.8652 136.0267 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. 0.00016 0.00048 0.00101 0.00155 0.00200 0.00255 0.00321 0.00480 0.00589 0.00673 0.00805 0.00841 0.01079 0.01195 0.01318 0.01459 0.01608 0.01721 0.01797 0.01878 0.02312 0.02365 0.02622 0.02718 0.02753 0.03181 0.05030 0.05303 0.06206 0.07301 0.09087 0.13622 0.16721 0.24865 0.35779 0.41757 0.42348 0.45475 0.45612 0.46602 0.50114 0.52603 0.52700 0.52824 0.52881 Angle between quadratic step and forces= 71.54 degrees. 1 2 3 0.00223371 0.00000246 0.00000000 0.00000151 0.00000027 0.00000027 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 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 3.17143 1.82125 2.91047 2.99541 1.88750 1.94744 1.92135 1.82312 1.85159 1.84840 3.48570 1.84006 3.51450 3.31811 1.86475 1.82223 1.82303 1.95241 1.57942 2.23627 1.91290 1.94996 1.74750 1.79162 1.80824 1.64979 1.83925 1.95918 1.64648 1.80911 1.85421 2.12048 1.98163 1.98369 1.83306 3.07301 3.08259 3.05817 2.93989 2.92221 3.01504 3.10751 3.03406 3.14362 3.16802 3.17521 3.13051 1.99659 0.05969 -1.72226 1.56868 -0.41755 -2.14144 2.15551 -0.12768 -2.11391 -2.17928 -0.03471 2.07559 2.12443 -2.01419 0.09611 0.06433 2.20890 -1.96399 0.08893 1.95952 0.01515 -1.83824 1.90171 -1.92363 -0.13727 2.37411 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00000 0.00012 -0.00086 -0.00003 -0.00011 0.00018 -0.00000 0.00002 0.00002 0.00008 -0.00000 -0.00067 0.00032 -0.00005 -0.00000 -0.00001 0.00043 -0.00047 -0.00066 0.00048 -0.00003 0.00045 0.00004 0.00008 -0.00012 0.00004 -0.00032 0.00055 0.00048 0.00016 -0.00374 0.00244 0.00046 0.00010 0.00006 -0.00081 -0.00014 0.00025 -0.00030 -0.00033 -0.00008 -0.00018 -0.00000 -0.00016 0.00013 -0.00046 0.00310 0.00269 0.00257 -0.00082 -0.00043 -0.00112 -0.00073 -0.00036 0.00004 0.00103 -0.00276 -0.00177 0.00062 -0.00317 -0.00218 0.00029 -0.00350 -0.00250 0.00039 0.00036 -0.00028 -0.00045 0.00053 0.00193 0.00166 0.00139 0.00019 -0.00000 0.00012 -0.00086 -0.00003 -0.00011 0.00018 -0.00000 0.00002 0.00002 0.00008 -0.00000 -0.00067 0.00032 -0.00005 -0.00000 -0.00001 0.00043 -0.00047 -0.00066 0.00048 -0.00003 0.00045 0.00004 0.00008 -0.00012 0.00004 -0.00032 0.00055 0.00048 0.00016 -0.00374 0.00243 0.00046 0.00010 0.00006 -0.00081 -0.00014 0.00025 -0.00030 -0.00033 -0.00008 -0.00018 -0.00000 -0.00016 0.00013 -0.00046 0.00310 0.00269 0.00257 -0.00082 -0.00043 -0.00112 -0.00073 -0.00036 0.00004 0.00103 -0.00276 -0.00177 0.00062 -0.00317 -0.00218 0.00029 -0.00350 -0.00250 0.00039 0.00036 -0.00028 -0.00045 0.00053 0.00193 0.00166 0.00139 3.17162 1.82125 2.91059 2.99456 1.88747 1.94734 1.92153 1.82312 1.85161 1.84842 3.48578 1.84006 3.51383 3.31843 1.86470 1.82222 1.82302 1.95283 1.57895 2.23561 1.91338 1.94992 1.74794 1.79167 1.80833 1.64967 1.83930 1.95887 1.64703 1.80959 1.85437 2.11673 1.98407 1.98416 1.83316 3.07307 3.08178 3.05803 2.94014 2.92191 3.01471 3.10743 3.03388 3.14361 3.16786 3.17534 3.13005 1.99968 0.06238 -1.71970 1.56786 -0.41798 -2.14256 2.15479 -0.12803 -2.11388 -2.17825 -0.03747 2.07382 2.12505 -2.01736 0.09393 0.06462 2.20540 -1.96650 0.08932 1.95989 0.01487 -1.83869 1.90224 -1.92170 -0.13561 2.37550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.007922 0.002234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.784314e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.9684931080 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) -0.0133638608 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.678250 0.000000 0.963766 2.224879 0.000000 1.540157 2.287621 2.072883 0.000000 1.585105 2.934973 2.138296 2.396439 0.000000 4.509936 3.640101 5.228667 3.585588 5.271594 0.000000 3.750049 4.702797 4.413897 3.004959 2.998814 4.774864 0.000000 3.229665 4.328100 3.886772 2.898883 2.175342 5.096321 0.979820 0.000000 2.675238 0.998823 3.179945 3.065312 3.853483 3.346791 5.390962 5.094866 0.000000 3.018644 1.550264 3.592960 2.899129 4.187001 2.424629 5.163246 5.045126 0.973719 0.000000 3.232231 4.088644 3.879831 2.193322 2.909491 4.064416 0.978129 1.528602 4.758026 4.446556 0.000000 3.391609 2.903394 3.985694 2.235935 4.321084 1.548592 4.038109 4.313072 2.979522 2.164822 3.154973 0.000000 2.599685 3.868172 3.102510 3.206682 1.016736 5.884090 2.811147 1.844551 4.732728 5.038292 3.057174 5.040989 0.000000 3.019325 3.957172 3.618729 3.770767 1.575973 5.990553 3.325219 2.383140 4.703900 5.083886 3.635771 5.360737 0.964281 0.000000 2.566412 3.048711 3.064747 1.030542 3.220500 3.155648 2.822157 3.058018 3.636343 3.200366 1.859793 1.755870 3.873392 4.448897 0.000000 3.038675 3.660108 3.267735 1.596459 3.777579 3.805317 3.354802 3.640981 4.265887 3.838855 2.412998 2.318001 4.434898 5.126499 0.964704 0.000000 4.038768 3.151847 4.634860 3.104297 5.038579 0.964753 4.875064 5.131753 2.900165 1.942110 4.047106 0.986782 5.773760 5.976805 2.737557 3.259769 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:-.3064,1.3134,.7354;1.1657,1.6028,-.0166;-.3537,1.7289,1.6037;.0522,-.176,.8941;-1.7382,1.1855,.0673;2.5972,-1.5076,-1.2522;-2.1107,-1.7376,-.4889;-2.3973,-.8013,-.5245;2.0394,1.7032,-.4901;2.3888,.7948,-.5213;-1.2654,-1.6845,.0003;1.8538,-1.2164,.0747;-2.6421,1.0202,-.3677;-2.6015,1.4689,-1.2203;.2934,-1.1778,.879;.3258,-1.4613,1.8006;2.723,-1.1132,-.3808; 2.0749673 1.1245497 0.8338895 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= 4.29D-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 -458.400346622922 -458.400346623 1 4.568454070614e+02 -1.651187186469e+03 4.579795709509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324533350 LenY= 11324491293 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. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. 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= 11324620800 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 1.91D+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= 9.88D-01 1.58D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.50D-02 2.48D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.86D-05 9.82D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 8.40D-08 4.14D-05. 31 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 9.28D-11 9.15D-07. 5 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 7.09D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.086 -2.088 71.576 0.113 -0.274 67.373 66.643 -2.086 64.740 0.132 -0.073 62.913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1074.700S Tue Jul 18 16:52:44 2023 -19.11555 -19.10947 -19.10312 -19.09912 -19.09111 -19.05549 -1.00798 -0.99692 -0.98810 -0.98043 -0.97682 -0.90909 -0.52599 -0.51811 -0.51332 -0.50503 -0.49911 -0.42105 -0.40528 -0.39627 -0.38561 -0.37893 -0.36047 -0.31459 -0.31306 -0.30742 -0.30269 -0.29873 -0.26682 -0.26471 0.01822 0.05327 0.07106 0.07627 0.10321 0.11031 0.11260 0.12697 0.12793 0.15271 0.15723 0.15830 0.16463 0.17252 0.18740 0.18967 0.20235 0.21904 0.22554 0.23135 0.23817 0.24585 0.25374 0.25867 0.26927 0.27626 0.28851 0.31049 0.31544 0.32717 0.33030 0.36830 0.39290 0.44772 0.47841 0.50445 0.51209 0.52600 0.55988 0.57041 0.59085 0.60341 0.62340 0.63072 0.64035 0.64914 0.92609 0.95342 0.95882 0.97306 0.99263 0.99613 1.00475 1.02005 1.02925 1.04623 1.05907 1.06621 1.08508 1.11362 1.11704 1.12493 1.14669 1.19530 1.22483 1.23656 1.26683 1.27950 1.30908 1.32086 1.33595 1.33972 1.36353 1.37931 1.39237 1.42732 1.44735 1.45453 1.50023 1.52087 1.53722 1.54430 1.59370 1.60782 1.61357 1.64928 1.66573 1.72587 1.73548 1.75185 1.78850 1.81314 1.96403 2.03164 2.04135 2.05649 2.06858 2.24894 2.27172 2.29871 2.35003 2.44028 2.45783 2.54323 2.56677 2.58791 2.60732 2.61485 2.70295 2.72696 2.76033 2.76797 2.78181 2.83879 3.00584 3.08517 3.08787 3.09139 3.11690 3.12568 3.13144 3.14181 3.15160 3.16003 3.16696 3.18211 3.24349 3.26499 3.31718 3.32307 3.33584 3.35556 3.38230 3.67662 3.68834 3.72698 3.73727 3.76564 3.88680 3.90590 3.91936 3.93887 3.94988 3.96858 4.95409 4.96210 5.01194 5.02024 5.09843 5.10815 5.16225 5.32919 5.34492 5.39275 5.40336 5.44534 5.58145 5.65868 5.68257 5.72644 5.73322 5.75413 49.88813 49.89199 49.90289 49.92076 49.93303 50.00218 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 -1.141118 0.416499 0.285803 0.469325 0.442429 0.309504 -0.791292 0.388139 -0.820234 0.367418 0.380527 0.420198 -0.788503 0.304181 -0.811637 0.312848 -0.744086 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.855315 -0.022626 -0.036317 -0.041893 -0.029464 -0.014384 -1.00000 2.53496559e-01 -8.66887788e-01 6.98620805e-01 7.40856658e+01 -2.08814640e+00 7.15761418e+01 1.12585968e-01 -2.73523679e-01 6.73730573e+01 -23.3492 -11.4118 -0.0008 -0.0005 0.0004 6.5428 18.9750 28.0210 34.7599 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 18.4371 27.2766 31.8485 79.5091 93.7841 164.7061 169.9102 192.4819 200.9744 208.9664 223.6422 236.3922 287.8649 291.4033 296.5268 353.6473 410.5169 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-0.192063 -0.442241 16 0.520465e+00 -0.283609 -0.653033 17 0.430807e+00 -0.365717 -0.842095 18 0.381361e+00 -0.418664 -0.964009 19 0.310907e+00 -0.507369 -1.168261 20 0.280342e+00 -0.552312 -1.271746 21 0.269603e+00 -0.569275 -1.310803 22 0.256728e+00 -0.590526 -1.359737 23 0.241756e+00 -0.616622 -1.419825 0.104629e+07 6.019650 13.860757 1 0.117469e+02 1.069925 2.463593 2 0.810813e+01 0.908921 2.092868 3 0.701938e+01 0.846299 1.948675 4 0.313820e+01 0.496680 1.143648 5 0.274718e+01 0.438887 1.010574 6 0.182370e+01 0.260952 0.600865 7 0.178719e+01 0.252170 0.580643 8 0.165291e+01 0.218248 0.502535 9 0.161068e+01 0.207009 0.476656 10 0.157431e+01 0.197090 0.453816 11 0.151483e+01 0.180363 0.415301 12 0.146968e+01 0.167222 0.385042 13 0.133207e+01 0.124527 0.286734 14 0.132462e+01 0.122092 0.281128 15 0.131420e+01 0.118663 0.273231 16 0.122172e+01 0.086973 0.200262 17 0.116000e+01 0.064456 0.148416 18 0.112884e+01 0.052631 0.121188 19 0.108878e+01 0.036941 0.085059 20 0.107323e+01 0.030692 0.070672 21 0.106805e+01 0.028593 0.065839 22 0.106206e+01 0.026148 0.060209 23 0.105538e+01 0.023409 0.053900 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.622184e+06 5.793919 13.340991 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6443 -2.2034 1.7757 2.9023 -79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119 -21.6503 -2.3960 24.0463 -16.1460 0.2916 -1.1119 1.3081 -7.5898 11.3282 0.1600 0.8871 -7.9927 1.4065 -3.5478 10.8272 22.8550 -1346.4987 -599.2165 -109.3426 -50.3097 1.3375 -103.7176 -1.5285 0.6441 -5.2999 -371.0191 -167.4373 -91.4623 -1.4457 -0.5583 -41.4354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4003466 7.977E-10 9.474E-6 0.1308466 0.1453882 -458.2549584 -458.2540142 -458.3117909 -15.3807223,-2.4769849,17.8577072,12.4034652,-0.0587252,-1.0596317 C01 [X(H11O6)] 0.2778348 0.8666577 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-0.0044739 -0.1946855 0.0440011 0.5279168 0.8879971 0.0235039 0.318609 0.0351468 0.4081675 -0.041141 0.360161 -0.038071 0.560142 -1.3487155 -0.066378 0.3467156 -0.0492665 -1.0638497 -0.175055 0.3329192 -0.1480134 -0.8915222 0.3614566 0.0696644 -0.057915 0.0329312 0.3572779 0.0923288 0.0081755 0.0586221 0.3085684 -1.3004563 -0.1423863 0.0064759 -0.1293771 -1.544426 0.0610172 -0.0085437 -0.0089872 -0.7452292 0.3954628 -0.0121189 -0.0215123 -0.0121911 0.3792274 -0.0423095 -0.0028482 0.0243977 0.256518 -1.0396926 -0.1256895 -0.2401662 -0.1355869 -1.0244245 0.1114204 -0.2273391 0.0802759 -0.8371462 74.2056175|2.0118826|71.4613091|-0.1082258|-0.2283055|67.3679382 -0.000016594 0.000010064 0.000008167 0.000006267 0.000005112 -0.000010370 -0.000000711 0.000003704 -0.000005739 0.000017282 0.000006669 -0.000006580 0.000021378 -0.000011720 -0.000013877 0.000000513 0.000002924 -0.000001600 -0.000003902 -0.000003253 0.000009962 -0.000004559 -0.000016396 0.000007505 0.000008306 0.000007503 -0.000011935 0.000002736 0.000004372 -0.000005408 0.000005036 -0.000000601 0.000011369 0.000006302 0.000008711 0.000008365 -0.000004562 -0.000011025 0.000008611 0.000004950 -0.000010807 0.000000004 -0.000028801 -0.000011403 0.000000682 -0.000002804 0.000008490 0.000003561 -0.000010838 0.000007657 -0.000002718 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; 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/ CONF36 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 30 277.9684931080 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) -0.0133638608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678250 0.000000 0.963766 2.224879 0.000000 1.540157 2.287621 2.072883 0.000000 1.585105 2.934973 2.138296 2.396439 0.000000 4.509936 3.640101 5.228667 3.585588 5.271594 0.000000 3.750049 4.702797 4.413897 3.004959 2.998814 4.774864 0.000000 3.229665 4.328100 3.886772 2.898883 2.175342 5.096321 0.979820 0.000000 2.675238 0.998823 3.179945 3.065312 3.853483 3.346791 5.390962 5.094866 0.000000 3.018644 1.550264 3.592960 2.899129 4.187001 2.424629 5.163246 5.045126 0.973719 0.000000 3.232231 4.088644 3.879831 2.193322 2.909491 4.064416 0.978129 1.528602 4.758026 4.446556 0.000000 3.391609 2.903394 3.985694 2.235935 4.321084 1.548592 4.038109 4.313072 2.979522 2.164822 3.154973 0.000000 2.599685 3.868172 3.102510 3.206682 1.016736 5.884090 2.811147 1.844551 4.732728 5.038292 3.057174 5.040989 0.000000 3.019325 3.957172 3.618729 3.770767 1.575973 5.990553 3.325219 2.383140 4.703900 5.083886 3.635771 5.360737 0.964281 0.000000 2.566412 3.048711 3.064747 1.030542 3.220500 3.155648 2.822157 3.058018 3.636343 3.200366 1.859793 1.755870 3.873392 4.448897 0.000000 3.038675 3.660108 3.267735 1.596459 3.777579 3.805317 3.354802 3.640981 4.265887 3.838855 2.412998 2.318001 4.434898 5.126499 0.964704 0.000000 4.038768 3.151847 4.634860 3.104297 5.038579 0.964753 4.875064 5.131753 2.900165 1.942110 4.047106 0.986782 5.773760 5.976805 2.737557 3.259769 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:-.3064,1.3134,.7354;1.1657,1.6028,-.0166;-.3537,1.7289,1.6037;.0522,-.176,.8941;-1.7382,1.1855,.0673;2.5972,-1.5076,-1.2522;-2.1107,-1.7376,-.4889;-2.3973,-.8013,-.5245;2.0394,1.7032,-.4901;2.3888,.7948,-.5213;-1.2654,-1.6845,.0003;1.8538,-1.2164,.0747;-2.6421,1.0202,-.3677;-2.6015,1.4689,-1.2203;.2934,-1.1778,.879;.3258,-1.4613,1.8006;2.723,-1.1132,-.3808; 2.0749673 1.1245497 0.8338895 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= 4.29D-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 -458.400346622919 -458.400346623 1 4.568454082275e+02 -1.651187186757e+03 4.579795700722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324533350 LenY= 11324491293 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. PT41.600S Tue Jul 18 16:52:50 2023 -19.11555 -19.10947 -19.10312 -19.09912 -19.09111 -19.05549 -1.00798 -0.99692 -0.98810 -0.98043 -0.97682 -0.90909 -0.52599 -0.51811 -0.51332 -0.50503 -0.49911 -0.42105 -0.40528 -0.39627 -0.38561 -0.37893 -0.36047 -0.31459 -0.31306 -0.30742 -0.30269 -0.29873 -0.26682 -0.26471 0.01822 0.05327 0.07106 0.07627 0.10321 0.11031 0.11260 0.12697 0.12793 0.15271 0.15723 0.15830 0.16463 0.17252 0.18740 0.18967 0.20235 0.21904 0.22554 0.23135 0.23817 0.24585 0.25374 0.25867 0.26927 0.27626 0.28851 0.31049 0.31544 0.32717 0.33030 0.36830 0.39290 0.44772 0.47841 0.50445 0.51209 0.52600 0.55988 0.57041 0.59085 0.60341 0.62340 0.63072 0.64035 0.64914 0.92609 0.95342 0.95882 0.97306 0.99263 0.99613 1.00475 1.02005 1.02925 1.04623 1.05907 1.06621 1.08508 1.11362 1.11704 1.12493 1.14669 1.19530 1.22483 1.23656 1.26683 1.27950 1.30908 1.32086 1.33595 1.33972 1.36353 1.37931 1.39237 1.42732 1.44735 1.45453 1.50023 1.52087 1.53722 1.54430 1.59370 1.60782 1.61357 1.64928 1.66573 1.72587 1.73548 1.75185 1.78850 1.81314 1.96403 2.03164 2.04135 2.05649 2.06858 2.24894 2.27172 2.29871 2.35003 2.44028 2.45783 2.54323 2.56677 2.58791 2.60732 2.61485 2.70295 2.72696 2.76033 2.76797 2.78181 2.83879 3.00584 3.08517 3.08787 3.09139 3.11690 3.12568 3.13144 3.14181 3.15160 3.16003 3.16696 3.18211 3.24349 3.26499 3.31718 3.32307 3.33584 3.35556 3.38230 3.67662 3.68834 3.72698 3.73727 3.76564 3.88680 3.90590 3.91936 3.93887 3.94988 3.96858 4.95409 4.96210 5.01194 5.02024 5.09843 5.10815 5.16225 5.32919 5.34492 5.39275 5.40336 5.44534 5.58145 5.65868 5.68257 5.72644 5.73322 5.75413 49.88813 49.89199 49.90289 49.92076 49.93303 50.00218 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 -1.141118 0.416499 0.285803 0.469325 0.442429 0.309504 -0.791292 0.388139 -0.820234 0.367418 0.380527 0.420198 -0.788503 0.304181 -0.811637 0.312848 -0.744086 -1.00000 0.6443 -2.2034 1.7757 2.9023 -79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119 -21.6503 -2.3960 24.0463 -16.1460 0.2916 -1.1119 1.3081 -7.5898 11.3282 0.1600 0.8871 -7.9927 1.4065 -3.5478 10.8272 22.8550 -1346.4987 -599.2165 -109.3426 -50.3097 1.3374 -103.7176 -1.5285 0.6440 -5.2999 -371.0191 -167.4373 -91.4623 -1.4457 -0.5583 -41.4354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4003466 RMSD=1.043e-09 Dipole=0.2778346,0.8666579,-0.6895928 Quadrupole=-15.3807222,-2.476985,17.8577072,12.403465,-0.0587252,-1.0596311 PG=C01 [X(H11O6)] 0 -0.3425334702 -1.2915104245 -0.7563085763 0 1.1215841165 -1.6321199776 -0.0100731039 0 -0.4032290074 -1.695924888 -1.6290113391 0 0.0594632109 0.1883518641 -0.8994491734 0 -1.7689907019 -1.1290225178 -0.0844645674 0 2.6453595284 1.4213214169 1.2567895781 0 -2.0547926937 1.797521724 0.5042141285 0 -2.3686338658 0.8696849762 0.5301151937 0 1.9926276477 -1.7632327116 0.4608190885 0 2.3684805243 -0.8658879577 0.5012534144 0 -1.2121083925 1.7250155883 0.0129282795 0 1.8918830386 1.1665417501 -0.0719307893 0 -2.6670827735 -0.9420165894 0.3539550234 0 -2.6384359914 -1.4009426238 1.2015424545 0 0.3299483526 1.1824353745 -0.8739191042 0 0.3693396997 1.4749655382 -1.7923568323 0 2.7583537776 1.0328794581 0.3809513254 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; 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/ CONF36 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 30 277.9684931080 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) -0.0133638608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678250 0.000000 0.963766 2.224879 0.000000 1.540157 2.287621 2.072883 0.000000 1.585105 2.934973 2.138296 2.396439 0.000000 4.509936 3.640101 5.228667 3.585588 5.271594 0.000000 3.750049 4.702797 4.413897 3.004959 2.998814 4.774864 0.000000 3.229665 4.328100 3.886772 2.898883 2.175342 5.096321 0.979820 0.000000 2.675238 0.998823 3.179945 3.065312 3.853483 3.346791 5.390962 5.094866 0.000000 3.018644 1.550264 3.592960 2.899129 4.187001 2.424629 5.163246 5.045126 0.973719 0.000000 3.232231 4.088644 3.879831 2.193322 2.909491 4.064416 0.978129 1.528602 4.758026 4.446556 0.000000 3.391609 2.903394 3.985694 2.235935 4.321084 1.548592 4.038109 4.313072 2.979522 2.164822 3.154973 0.000000 2.599685 3.868172 3.102510 3.206682 1.016736 5.884090 2.811147 1.844551 4.732728 5.038292 3.057174 5.040989 0.000000 3.019325 3.957172 3.618729 3.770767 1.575973 5.990553 3.325219 2.383140 4.703900 5.083886 3.635771 5.360737 0.964281 0.000000 2.566412 3.048711 3.064747 1.030542 3.220500 3.155648 2.822157 3.058018 3.636343 3.200366 1.859793 1.755870 3.873392 4.448897 0.000000 3.038675 3.660108 3.267735 1.596459 3.777579 3.805317 3.354802 3.640981 4.265887 3.838855 2.412998 2.318001 4.434898 5.126499 0.964704 0.000000 4.038768 3.151847 4.634860 3.104297 5.038579 0.964753 4.875064 5.131753 2.900165 1.942110 4.047106 0.986782 5.773760 5.976805 2.737557 3.259769 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:-.3064,1.3134,.7354;1.1657,1.6028,-.0166;-.3537,1.7289,1.6037;.0522,-.176,.8941;-1.7382,1.1855,.0673;2.5972,-1.5076,-1.2522;-2.1107,-1.7376,-.4889;-2.3973,-.8013,-.5245;2.0394,1.7032,-.4901;2.3888,.7948,-.5213;-1.2654,-1.6845,.0003;1.8538,-1.2164,.0747;-2.6421,1.0202,-.3677;-2.6015,1.4689,-1.2203;.2934,-1.1778,.879;.3258,-1.4613,1.8006;2.723,-1.1132,-.3808; 2.0749673 1.1245497 0.8338895 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= 4.29D-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 -458.400346622918 -458.400346623 1 4.568454082275e+02 -1.651187186757e+03 4.579795700722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324533350 LenY= 11324491293 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. PT224.300S Tue Jul 18 16:53:22 2023 -19.11555 -19.10947 -19.10312 -19.09912 -19.09111 -19.05549 -1.00798 -0.99692 -0.98810 -0.98043 -0.97682 -0.90909 -0.52599 -0.51811 -0.51332 -0.50503 -0.49911 -0.42105 -0.40528 -0.39627 -0.38561 -0.37893 -0.36047 -0.31459 -0.31306 -0.30742 -0.30269 -0.29873 -0.26682 -0.26471 0.01822 0.05327 0.07106 0.07627 0.10321 0.11031 0.11260 0.12697 0.12793 0.15271 0.15723 0.15830 0.16463 0.17252 0.18740 0.18967 0.20235 0.21904 0.22554 0.23135 0.23817 0.24585 0.25374 0.25867 0.26927 0.27626 0.28851 0.31049 0.31544 0.32717 0.33030 0.36830 0.39290 0.44772 0.47841 0.50445 0.51209 0.52600 0.55988 0.57041 0.59085 0.60341 0.62340 0.63072 0.64035 0.64914 0.92609 0.95342 0.95882 0.97306 0.99263 0.99613 1.00475 1.02005 1.02925 1.04623 1.05907 1.06621 1.08508 1.11362 1.11704 1.12493 1.14669 1.19530 1.22483 1.23656 1.26683 1.27950 1.30908 1.32086 1.33595 1.33972 1.36353 1.37931 1.39237 1.42732 1.44735 1.45453 1.50023 1.52087 1.53722 1.54430 1.59370 1.60782 1.61357 1.64928 1.66573 1.72587 1.73548 1.75185 1.78850 1.81314 1.96403 2.03164 2.04135 2.05649 2.06858 2.24894 2.27172 2.29871 2.35003 2.44028 2.45783 2.54323 2.56677 2.58791 2.60732 2.61485 2.70295 2.72696 2.76033 2.76797 2.78181 2.83879 3.00584 3.08517 3.08787 3.09139 3.11690 3.12568 3.13144 3.14181 3.15160 3.16003 3.16696 3.18211 3.24349 3.26499 3.31718 3.32307 3.33584 3.35556 3.38230 3.67662 3.68834 3.72698 3.73727 3.76564 3.88680 3.90590 3.91936 3.93887 3.94988 3.96858 4.95409 4.96210 5.01194 5.02024 5.09843 5.10815 5.16225 5.32919 5.34492 5.39275 5.40336 5.44534 5.58145 5.65868 5.68257 5.72644 5.73322 5.75413 49.88813 49.89199 49.90289 49.92076 49.93303 50.00218 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 -1.141118 0.416499 0.285803 0.469325 0.442429 0.309504 -0.791292 0.388139 -0.820234 0.367418 0.380527 0.420198 -0.788503 0.304181 -0.811637 0.312848 -0.744086 -1.00000 0.6443 -2.2034 1.7757 2.9023 -79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119 -21.6503 -2.3960 24.0463 -16.1460 0.2916 -1.1119 1.3081 -7.5898 11.3282 0.1600 0.8871 -7.9927 1.4065 -3.5478 10.8272 22.8550 -1346.4987 -599.2165 -109.3426 -50.3097 1.3374 -103.7176 -1.5285 0.6440 -5.2999 -371.0191 -167.4373 -91.4623 -1.4457 -0.5583 -41.4354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF36water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4003466 RMSD=1.043e-09 Dipole=0.2778346,0.8666579,-0.6895928 Quadrupole=-15.3807222,-2.476985,17.8577072,12.403465,-0.0587252,-1.0596311 PG=C01 [X(H11O6)] 0 -0.3425334702 -1.2915104245 -0.7563085763 0 1.1215841165 -1.6321199776 -0.0100731039 0 -0.4032290074 -1.695924888 -1.6290113391 0 0.0594632109 0.1883518641 -0.8994491734 0 -1.7689907019 -1.1290225178 -0.0844645674 0 2.6453595284 1.4213214169 1.2567895781 0 -2.0547926937 1.797521724 0.5042141285 0 -2.3686338658 0.8696849762 0.5301151937 0 1.9926276477 -1.7632327116 0.4608190885 0 2.3684805243 -0.8658879577 0.5012534144 0 -1.2121083925 1.7250155883 0.0129282795 0 1.8918830386 1.1665417501 -0.0719307893 0 -2.6670827735 -0.9420165894 0.3539550234 0 -2.6384359914 -1.4009426238 1.2015424545 0 0.3299483526 1.1824353745 -0.8739191042 0 0.3693396997 1.4749655382 -1.7923568323 0 2.7583537776 1.0328794581 0.3809513254 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:-.3425,-1.2915,-.7563;1.1216,-1.6321,-.0101;-.4032,-1.6959,-1.629;.0595,.1884,-.8994;-1.769,-1.129,-.0845;2.6454,1.4213,1.2568;-2.0548,1.7975,.5042;-2.3686,.8697,.5301;1.9926,-1.7632,.4608;2.3685,-.8659,.5013;-1.2121,1.725,.0129;1.8919,1.1665,-.0719;-2.6671,-.942,.354;-2.6384,-1.4009,1.2015;.3299,1.1824,-.8739;.3693,1.475,-1.7924;2.7584,1.0329,.381; 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/ CONF36 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 30 277.9684931080 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) -0.0133638608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678250 0.000000 0.963766 2.224879 0.000000 1.540157 2.287621 2.072883 0.000000 1.585105 2.934973 2.138296 2.396439 0.000000 4.509936 3.640101 5.228667 3.585588 5.271594 0.000000 3.750049 4.702797 4.413897 3.004959 2.998814 4.774864 0.000000 3.229665 4.328100 3.886772 2.898883 2.175342 5.096321 0.979820 0.000000 2.675238 0.998823 3.179945 3.065312 3.853483 3.346791 5.390962 5.094866 0.000000 3.018644 1.550264 3.592960 2.899129 4.187001 2.424629 5.163246 5.045126 0.973719 0.000000 3.232231 4.088644 3.879831 2.193322 2.909491 4.064416 0.978129 1.528602 4.758026 4.446556 0.000000 3.391609 2.903394 3.985694 2.235935 4.321084 1.548592 4.038109 4.313072 2.979522 2.164822 3.154973 0.000000 2.599685 3.868172 3.102510 3.206682 1.016736 5.884090 2.811147 1.844551 4.732728 5.038292 3.057174 5.040989 0.000000 3.019325 3.957172 3.618729 3.770767 1.575973 5.990553 3.325219 2.383140 4.703900 5.083886 3.635771 5.360737 0.964281 0.000000 2.566412 3.048711 3.064747 1.030542 3.220500 3.155648 2.822157 3.058018 3.636343 3.200366 1.859793 1.755870 3.873392 4.448897 0.000000 3.038675 3.660108 3.267735 1.596459 3.777579 3.805317 3.354802 3.640981 4.265887 3.838855 2.412998 2.318001 4.434898 5.126499 0.964704 0.000000 4.038768 3.151847 4.634860 3.104297 5.038579 0.964753 4.875064 5.131753 2.900165 1.942110 4.047106 0.986782 5.773760 5.976805 2.737557 3.259769 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:-.3064,1.3134,.7354;1.1657,1.6028,-.0166;-.3537,1.7289,1.6037;.0522,-.176,.8941;-1.7382,1.1855,.0673;2.5972,-1.5076,-1.2522;-2.1107,-1.7376,-.4889;-2.3973,-.8013,-.5245;2.0394,1.7032,-.4901;2.3888,.7948,-.5213;-1.2654,-1.6845,.0003;1.8538,-1.2164,.0747;-2.6421,1.0202,-.3677;-2.6015,1.4689,-1.2203;.2934,-1.1778,.879;.3258,-1.4613,1.8006;2.723,-1.1132,-.3808; 2.0749673 1.1245497 0.8338895 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= 3.06D-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 -458.404442320880 -458.415822441611 -0.011380120732 -458.415879375609 -0.000056933998 -458.415891368090 -0.000011992480 -458.415898304543 -0.000006936453 -458.415898348908 -0.000000044364 -458.415898359957 -0.000000011050 -458.415898360206 -0.000000000249 -458.415898360305 -0.000000000098 -458.415898360 9 4.567986728023e+02 -1.651330762893e+03 4.581543298959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324341786 LenY= 11324205184 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. PT375.400S Tue Jul 18 16:54:10 2023 -19.11539 -19.10910 -19.10296 -19.09923 -19.09118 -19.05534 -1.00686 -0.99582 -0.98703 -0.97936 -0.97573 -0.90825 -0.52476 -0.51696 -0.51215 -0.50396 -0.49799 -0.42084 -0.40540 -0.39647 -0.38600 -0.37904 -0.36055 -0.31489 -0.31312 -0.30773 -0.30307 -0.29919 -0.26674 -0.26445 0.01661 0.05181 0.06906 0.07400 0.10082 0.10868 0.11112 0.12606 0.12710 0.15163 0.15608 0.15727 0.16278 0.17193 0.18634 0.18822 0.20043 0.21683 0.22376 0.22897 0.23390 0.24221 0.25141 0.25471 0.26708 0.27382 0.28485 0.30564 0.30977 0.32244 0.32636 0.35368 0.37599 0.41857 0.44851 0.47300 0.48835 0.49989 0.51099 0.52896 0.53773 0.54883 0.56439 0.57062 0.57532 0.60177 0.62665 0.64001 0.65569 0.68011 0.70229 0.71489 0.71739 0.73822 0.74884 0.75546 0.77632 0.79131 0.79910 0.80500 0.81153 0.83179 0.85771 0.86023 0.87293 0.88349 0.91026 0.92348 0.93404 0.93509 0.94566 0.96279 0.96665 0.97231 0.99607 1.00928 1.02121 1.03265 1.04184 1.04450 1.06285 1.06854 1.07058 1.07845 1.10093 1.10241 1.11509 1.12452 1.13675 1.14590 1.16286 1.18891 1.19407 1.23978 1.25819 1.27968 1.28909 1.31247 1.32967 1.34302 1.35603 1.38368 1.40093 1.41009 1.45366 1.46250 1.47805 1.48508 1.51573 1.53887 1.57153 1.58113 1.59697 1.60820 1.61540 1.63078 1.64587 1.66481 1.69637 1.71031 1.75184 1.86718 1.88469 1.90504 1.95376 2.04919 2.13485 2.17136 2.23048 2.25569 2.30499 2.40658 2.46867 2.71884 2.72247 2.73610 2.74419 2.74717 2.78520 2.80114 2.82870 2.86629 2.91103 2.97129 3.07216 3.09147 3.11624 3.16426 3.17673 3.20290 3.24220 3.24951 3.25526 3.26709 3.29051 3.30197 3.31778 3.34874 3.40306 3.41646 3.42333 3.43108 3.44743 3.46925 3.47285 3.48476 3.50068 3.51384 3.53932 3.55506 3.58152 3.62027 3.67979 3.74572 3.79241 3.85567 3.93657 3.97054 3.99068 4.01724 4.02661 4.05550 4.09115 4.11173 4.12650 4.14304 4.16442 4.18643 4.21197 4.21982 4.22718 4.30928 4.31993 4.36057 4.37800 4.39785 4.63716 4.66781 4.68425 4.74425 4.77384 4.80068 4.85384 4.90544 4.91356 4.94057 4.95224 5.01099 5.01761 5.01926 5.02276 5.05857 5.06779 5.12202 5.13710 5.15450 5.18396 5.20826 5.21140 5.23105 5.25260 5.27104 5.28200 5.30853 5.31960 5.33272 5.34699 5.35785 5.36480 5.38973 5.39695 5.40434 5.42785 5.45671 5.46230 5.46256 5.49134 5.54507 5.56489 5.58102 5.59386 5.59614 5.59982 5.60498 5.61199 5.62677 5.63663 5.70190 5.71384 5.73805 5.75858 5.80492 5.89193 5.93615 5.94753 6.00219 6.82615 6.87388 6.95520 6.96982 6.99190 6.99908 7.01830 7.06522 7.07985 7.10603 7.13967 14.34296 14.34921 14.34972 14.35680 14.36191 14.37375 14.38299 14.40169 14.40357 14.41755 14.42294 14.45570 14.46641 14.46998 14.48174 14.49900 14.51462 14.56580 14.58487 14.64552 14.65055 14.67446 14.68792 14.69485 14.95535 15.01232 15.03944 15.07243 15.08403 15.10246 50.01350 50.03105 50.03645 50.04236 50.07182 50.12553 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 -1.221124 0.505741 0.257295 0.629133 0.570029 0.284483 -0.868154 0.430515 -0.910576 0.394737 0.432158 0.514268 -0.868986 0.281965 -0.913229 0.278716 -0.796974 -1.00000 0.6551 -2.2287 1.6694 2.8606 -78.0496 -59.6852 -34.2457 -15.4368 0.3083 -1.1602 -20.7227 -2.3584 23.0811 -15.4368 0.3083 -1.1602 1.6866 -7.6952 10.9503 0.2115 0.5585 -8.2856 1.3896 -3.5700 10.0699 21.7070 -1317.7282 -591.9415 -109.2909 -48.2384 1.4028 -95.8157 -1.8627 0.6994 -5.3615 -363.7157 -166.7548 -90.4210 -1.3821 -0.3776 -40.3494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4158984 RMSD=5.279e-09 Dipole=0.2824407,0.8760077,-0.647647 Quadrupole=-14.7226401,-2.4168739,17.139514,11.8578543,-0.0800713,-1.0858974 PG=C01 [X(H11O6)] 0 -0.3425334702 -1.2915104245 -0.7563085763 0 1.1215841165 -1.6321199776 -0.0100731039 0 -0.4032290074 -1.695924888 -1.6290113391 0 0.0594632109 0.1883518641 -0.8994491734 0 -1.7689907019 -1.1290225178 -0.0844645674 0 2.6453595284 1.4213214169 1.2567895781 0 -2.0547926937 1.797521724 0.5042141285 0 -2.3686338658 0.8696849762 0.5301151937 0 1.9926276477 -1.7632327116 0.4608190885 0 2.3684805243 -0.8658879577 0.5012534144 0 -1.2121083925 1.7250155883 0.0129282795 0 1.8918830386 1.1665417501 -0.0719307893 0 -2.6670827735 -0.9420165894 0.3539550234 0 -2.6384359914 -1.4009426238 1.2015424545 0 0.3299483526 1.1824353745 -0.8739191042 0 0.3693396997 1.4749655382 -1.7923568323 0 2.7583537776 1.0328794581 0.3809513254