Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF86 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-.2076,.4355;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8302,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3195,1.9255; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141361/Gau-18893.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141361/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/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 basicity/ CONF86 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4323 1.3991 1.3866 1.4581 1.6446 1.3764 0.9641 0.9884 1.07 0.9652 0.9651 0.9648 0.9692 1.0399 1.0364 1.036 1.4764 1.4711 1.483 0.9647 0.965 0.9661 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 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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0145 108.1216 109.2904 110.8534 111.7105 108.7728 122.3143 123.5302 114.5201 112.9735 108.1205 108.4778 107.5256 108.0228 105.7071 110.2989 108.4206 104.7271 108.6163 107.1011 104.6357 108.7811 108.1386 104.5801 103.5637 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 23 1 1 22 8 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7724 179.8693 178.5809 174.6286 177.2914 176.8468 178.5755 177.8388 180.2505 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 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -48.5519 71.4674 -170.2839 -135.5973 79.6274 104.9287 -39.8466 -17.7563 -162.5316 142.8969 26.727 -66.4587 50.1574 80.4952 -162.8887 -22.7863 -135.6206 94.0538 -18.7805 79.906 -166.9152 -164.8122 -51.6334 -104.5397 5.1891 139.7895 -110.4817 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 308 A 298 A 464 308 643.1968207420 23 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= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00136 0.00180 0.00245 0.00486 0.00639 0.01263 0.01659 0.02001 0.02210 0.02496 0.02708 0.03090 0.03414 0.03736 0.04077 0.04952 0.05427 0.05514 0.05829 0.06366 0.06754 0.07327 0.07841 0.08731 0.09448 0.10091 0.10995 0.11311 0.11958 0.12130 0.12397 0.13127 0.14327 0.14550 0.15181 0.15446 0.15926 0.16058 0.16216 0.16478 0.20415 0.21511 0.27347 0.33542 0.36908 0.39240 0.40940 0.41844 0.42228 0.43892 0.44952 0.49206 0.53609 0.54023 0.54411 0.54437 0.54554 0.54684 0.55023 0.57099 0.83094 0.85599 -3.78762401e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 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 2.70905 2.69155 2.66961 2.73328 3.24618 2.72513 1.82542 1.86275 1.99192 1.83915 1.82789 1.82704 1.83426 1.95709 1.94301 1.95354 2.87730 2.84697 2.85731 1.82785 1.82736 1.84166 1.87951 1.89353 1.92963 1.89675 1.96062 1.90241 2.07549 2.06944 1.97068 1.95151 1.90041 1.84126 1.89660 1.90165 1.83455 1.92774 1.93166 1.83661 1.94433 1.75198 1.84339 1.95011 1.93964 1.84262 1.76576 2.87544 3.04337 3.13980 2.97855 2.99290 3.16417 3.09247 3.13465 3.05237 3.11404 -1.05987 0.99011 3.07538 -2.91034 1.04125 1.27275 -1.05883 -0.83044 3.12116 2.58975 0.57587 -1.75276 0.27496 0.60465 2.63237 0.04656 -1.88097 2.06529 0.13776 1.34783 -2.89854 -2.92798 -0.89116 -2.03107 -0.10341 2.23382 -2.12170 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00001 -0.00010 -0.00000 -0.00013 -0.00016 -0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00012 -0.00004 -0.00021 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00005 0.00003 -0.00000 0.00006 -0.00004 0.00001 -0.00004 0.00022 0.00011 0.00014 0.00005 -0.00000 -0.00002 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00015 -0.00003 -0.00000 -0.00002 -0.00004 0.00012 0.00000 -0.00002 0.00003 -0.00022 0.00006 -0.00005 -0.00010 0.00009 -0.00028 -0.00027 -0.00022 0.00080 0.00048 0.00088 0.00056 0.00080 0.00048 -0.00009 0.00007 -0.00073 -0.00053 -0.00055 -0.00035 0.00022 0.00029 0.00048 0.00055 -0.00030 -0.00030 -0.00035 -0.00036 0.00016 0.00013 0.00018 0.00015 0.00003 0.00004 0.00001 -0.00005 0.00006 -0.00004 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00009 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00010 0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00004 -0.00000 0.00000 -0.00001 -0.00015 0.00002 -0.00002 -0.00005 0.00001 -0.00005 -0.00009 0.00003 0.00000 0.00001 0.00006 -0.00011 -0.00004 0.00023 -0.00005 -0.00003 -0.00014 -0.00016 -0.00013 0.00002 0.00005 0.00004 0.00008 0.00005 0.00008 0.00007 0.00006 0.00004 0.00006 0.00005 0.00008 -0.00000 0.00006 -0.00000 0.00006 0.00012 0.00014 0.00013 0.00015 0.00003 0.00002 0.00003 0.00001 0.00009 0.00004 -0.00009 -0.00005 -0.00006 -0.00020 -0.00000 -0.00000 0.00005 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00009 -0.00012 -0.00007 -0.00031 0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00000 0.00008 -0.00014 0.00003 -0.00002 0.00017 0.00010 0.00012 0.00007 -0.00003 0.00001 -0.00004 -0.00003 -0.00000 0.00003 -0.00018 0.00001 -0.00017 -0.00009 0.00001 -0.00007 -0.00013 0.00015 0.00001 -0.00001 0.00009 -0.00033 0.00002 0.00018 -0.00015 0.00006 -0.00042 -0.00043 -0.00035 0.00081 0.00053 0.00092 0.00064 0.00085 0.00056 -0.00002 0.00013 -0.00069 -0.00046 -0.00050 -0.00027 0.00022 0.00035 0.00048 0.00061 -0.00017 -0.00016 -0.00022 -0.00021 0.00020 0.00015 0.00021 0.00016 2.70913 2.69159 2.66953 2.73323 3.24611 2.72493 1.82542 1.86275 1.99197 1.83915 1.82790 1.82704 1.83425 1.95710 1.94303 1.95363 2.87718 2.84690 2.85700 1.82785 1.82736 1.84167 1.87945 1.89353 1.92959 1.89677 1.96061 1.90249 2.07534 2.06948 1.97066 1.95168 1.90051 1.84138 1.89668 1.90162 1.83456 1.92770 1.93163 1.83660 1.94437 1.75180 1.84340 1.94994 1.93956 1.84263 1.76568 2.87531 3.04352 3.13981 2.97854 2.99299 3.16384 3.09249 3.13484 3.05222 3.11410 -1.06029 0.98967 3.07502 -2.90953 1.04178 1.27368 -1.05820 -0.82959 3.12172 2.58973 0.57599 -1.75346 0.27450 0.60414 2.63209 0.04677 -1.88062 2.06577 0.13837 1.34765 -2.89870 -2.92820 -0.89138 -2.03088 -0.10326 2.23403 -2.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001504 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.708468e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4336 1.4243 1.4127 1.4464 1.7178 1.4421 0.966 0.9857 1.0541 0.9732 0.9673 0.9668 0.9706 1.0356 1.0282 1.0338 1.5226 1.5066 1.512 0.9673 0.967 0.9746 -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 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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6882 108.4912 110.5597 108.6759 112.3351 108.9999 118.9167 118.5704 112.9115 111.8131 108.8855 105.4963 108.6674 108.9563 105.112 110.4511 110.6759 105.2299 111.402 100.3813 105.6185 111.7331 111.1334 105.5745 101.1704 -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 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 23 1 1 22 8 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.7507 -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 = 0.0 174.3721 179.8973 170.6584 171.4806 181.2936 177.1854 179.6024 174.8882 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 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -60.7262 56.7289 176.206 -166.7504 59.6594 72.9234 -60.6668 -47.5806 178.8292 148.3815 32.9947 -100.4258 15.754 34.6437 150.8236 2.6675 -107.7718 118.3326 7.8933 77.2247 -166.0743 -167.761 -51.06 -116.3718 -5.9248 127.9887 -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) -0.0189493121 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 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-.2076,.4354;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8301,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3194,1.9255; 0.000000 1.432284 0.000000 1.399133 2.290958 0.000000 1.386568 2.282414 2.293760 0.000000 1.458057 2.357364 2.364905 2.312948 0.000000 2.697172 1.644647 2.963825 3.166494 3.924053 0.000000 2.497542 3.550330 3.355600 2.696468 1.376449 5.084186 0.000000 3.905309 4.498691 5.070520 2.935085 3.792765 5.567230 3.131869 0.000000 5.789116 4.448369 5.975288 6.421434 6.681446 3.331252 7.945210 8.407245 0.000000 4.363757 4.384755 3.583078 4.410316 5.753992 3.380157 6.658757 7.164754 5.590585 0.000000 3.473735 4.536382 4.298052 3.371573 2.445192 6.039170 1.070010 2.936446 8.931311 7.480372 0.000000 3.781105 5.022406 4.343737 3.588816 2.923975 6.429987 1.652086 3.380830 9.467068 7.432315 0.969214 0.000000 3.576406 2.628252 3.601767 3.930377 4.865473 0.988438 6.016875 6.360791 2.955858 2.964804 6.961330 7.300029 0.000000 4.241342 3.113832 4.240207 4.791786 5.386938 1.638587 6.629483 7.151036 2.002956 3.662088 7.617734 8.014139 1.036375 0.000000 3.686557 4.626361 4.688471 3.238645 2.924487 6.042289 1.712196 1.982652 8.948452 7.567596 1.039895 1.621039 6.945640 7.656148 0.000000 3.609094 3.012382 3.250753 3.973469 4.971618 1.613891 6.104996 6.661849 3.689815 2.005232 7.049009 7.257464 1.035958 1.700651 7.113985 0.000000 5.392014 4.160880 5.374294 6.108555 6.346779 2.966226 7.655159 8.356858 0.965122 4.884581 8.674612 9.134419 2.512652 1.476428 8.771311 3.042435 0.000000 6.117866 4.967046 5.956210 6.778349 7.152901 3.628561 8.460503 9.119109 1.528241 4.910380 9.481531 9.890149 2.969740 2.004967 9.578813 3.301602 0.964715 0.000000 4.380247 5.082806 5.516245 3.575644 3.956496 6.305003 3.008715 0.965247 9.126036 7.909966 2.510411 2.969184 7.147396 7.904131 1.471090 7.425973 9.064991 9.858890 0.000000 5.015042 5.832191 6.026125 4.071115 4.668917 6.970707 3.627632 1.527600 9.897693 8.246646 2.979132 3.165076 7.764780 8.582880 2.002332 7.968473 9.807968 10.564745 0.964969 0.000000 4.012780 3.897461 3.161735 4.355202 5.347931 2.896962 6.391426 7.220202 4.972741 0.964849 7.296268 7.314853 2.516223 3.061412 7.471131 1.482950 4.191124 4.268881 7.926738 8.357182 0.000000 3.353036 3.510057 2.312623 3.804119 4.607572 2.924373 5.616577 6.728976 5.402675 1.527617 6.516640 6.488610 2.868454 3.471974 6.774239 1.950519 4.622232 4.850391 7.359394 7.784424 0.966112 0.000000 2.054816 2.757742 2.520407 3.162288 0.964124 4.264907 1.964706 4.719136 6.758896 6.037270 2.966913 3.371391 5.172625 5.559571 3.645590 5.222668 6.364078 7.164861 4.802447 5.507529 5.513101 4.730439 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4982,.2533,-.365;-.4765,-.7961,-.3734;-.1519,1.4502,-.6849;1.0528,.3167,.9042;1.5522,-.0606,-1.3224;-1.917,-.6643,.4093;2.8936,.0901,-1.0531;3.4596,-1.1159,1.7813;-4.5548,-2.571,-.3004;-2.782,2.3949,1.5575;3.9389,.1394,-.8297;4.1752,1.0699,-.6967;-2.7957,-.477,.8212;-3.5236,-.9447,.2506;4.1079,-.358,.0678;-2.9118,.5515,.7788;-4.5468,-1.6402,-.5551;-5.4165,-1.3089,-.3009;4.3065,-1.1071,1.3182;4.8937,-.6015,1.8933;-2.9446,2.0308,.6789;-2.1467,2.2417,.1767;1.3289,.1311,-2.2405; 1.4592649 0.3346374 0.3186739 -24.65416 -24.64602 -24.64506 -19.18634 -19.18426 -19.15952 -19.15925 -19.15756 -19.13510 -6.85887 -1.20820 -1.16387 -1.16105 -1.09035 -1.08980 -1.04966 -1.04714 -1.04226 -1.02058 -0.59885 -0.58732 -0.58640 -0.58250 -0.57457 -0.55810 -0.55802 -0.55756 -0.53644 -0.51136 -0.50367 -0.45665 -0.44782 -0.43133 -0.42698 -0.42272 -0.42125 -0.41470 -0.40056 -0.39732 -0.38993 -0.37554 -0.36963 -0.36087 -0.35401 -0.35039 -0.33540 -0.00881 0.00736 0.02318 0.02538 0.04607 0.06651 0.07537 0.09157 0.10712 0.10978 0.12091 0.12617 0.13054 0.13796 0.14138 0.14474 0.14939 0.15734 0.16510 0.16887 0.17283 0.17428 0.18253 0.19345 0.19401 0.20149 0.20569 0.21381 0.21721 0.23300 0.23844 0.24571 0.24764 0.25955 0.26573 0.27454 0.27536 0.28099 0.28820 0.29358 0.30087 0.30342 0.31854 0.33001 0.33793 0.34288 0.35452 0.36475 0.37900 0.38829 0.39772 0.41222 0.43470 0.43842 0.46830 0.48130 0.48391 0.48986 0.49353 0.50330 0.51819 0.51898 0.52914 0.54336 0.54566 0.55895 0.58790 0.59485 0.60434 0.61879 0.63875 0.65387 0.66199 0.75356 0.88705 0.89535 0.90907 0.92307 0.92812 0.93588 0.95210 0.95846 0.97193 0.98254 1.00131 1.00372 1.01483 1.02683 1.03006 1.06071 1.07855 1.08382 1.10228 1.14505 1.16104 1.17999 1.21781 1.23371 1.24691 1.25720 1.27332 1.28672 1.29833 1.31236 1.33360 1.33861 1.35872 1.37556 1.38362 1.39713 1.40722 1.41319 1.42085 1.43723 1.44607 1.45819 1.46211 1.47560 1.48465 1.49014 1.51651 1.54660 1.59244 1.59798 1.61876 1.61945 1.62961 1.65071 1.66950 1.68229 1.74604 1.75570 1.79936 1.83365 1.86868 1.89842 1.91209 1.93320 1.96193 1.97266 1.97801 1.99722 2.00926 2.02268 2.02697 2.03785 2.07300 2.11535 2.13313 2.24229 2.25311 2.27816 2.30602 2.32406 2.35142 2.37915 2.46232 2.55545 2.56803 2.57722 2.59645 2.60449 2.61886 2.66219 2.66516 2.73456 2.76505 2.79199 2.80002 2.82118 3.08705 3.09541 3.12015 3.12988 3.14702 3.15584 3.18366 3.19105 3.24788 3.25967 3.27352 3.27825 3.28651 3.28677 3.29903 3.31124 3.45794 3.49357 3.54816 3.64059 3.64254 3.70726 3.77063 3.78617 3.79937 3.81329 3.81547 3.81994 3.83549 3.84519 3.85719 3.85915 3.87098 3.88085 3.89130 3.90609 3.91893 3.97799 4.00318 4.09528 4.23575 4.25387 4.38183 4.64758 4.65565 4.93650 4.94576 4.95459 4.99829 5.08086 5.10704 5.26498 5.33241 5.36142 5.38043 5.52497 5.57809 5.57953 5.58595 5.67988 5.72184 5.80028 5.87035 6.28156 6.30899 6.35472 6.40662 6.42152 6.44964 6.52103 6.57576 6.63194 14.55541 49.83011 49.84086 49.86482 49.88144 49.89585 49.92888 66.82691 66.82787 66.83943 1-A. -0.9010 0.6744 3.3052 3.4916 38.9759 -47.3508 -47.5814 22.7815 0.6809 0.8257 57.6280 -28.6987 -28.9294 22.7815 0.6809 0.8257 -59.5159 -5.2330 9.1854 -54.6937 -37.4114 79.8277 36.0946 12.4354 14.4485 -20.9556 -730.9354 -375.6618 -244.0385 693.1398 205.1329 143.5665 36.9774 31.1875 1.1949 -372.9103 -431.0206 -117.9650 -14.8683 -47.9915 -47.0890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; 0.000000 1.433565 0.000000 1.424306 2.307493 0.000000 1.412699 2.309859 2.304991 0.000000 1.446387 2.367170 2.384628 2.327708 0.000000 2.717989 1.717804 3.062737 3.033445 3.980374 0.000000 2.483273 3.698903 3.086701 2.800888 1.442078 5.179034 0.000000 2.933152 4.152591 3.301361 1.911285 3.289403 4.832586 2.819121 0.000000 6.008261 4.735532 6.167786 6.419631 7.086280 3.407591 8.423725 8.209782 0.000000 4.081761 4.309958 3.305704 3.919904 5.443030 3.464141 6.001670 4.567227 5.677484 0.000000 3.398140 4.684997 3.852849 3.425060 2.492502 6.078779 1.054080 2.810965 9.387650 6.531624 0.000000 3.896998 5.213221 4.048798 4.107397 2.993270 6.604701 1.647900 3.421576 9.875326 6.783821 0.970646 0.000000 3.516162 2.681230 3.611638 3.645227 4.863483 0.985727 5.982327 5.288347 3.028964 3.043910 6.828421 7.329727 0.000000 4.275793 3.244126 4.303553 4.589084 5.539552 1.639305 6.756748 6.280266 2.072189 3.701042 7.655986 8.121409 1.028195 0.000000 3.390701 4.751108 3.772033 3.042622 2.896466 5.928523 1.663424 1.935282 9.317673 6.006314 1.035648 1.630407 6.577484 7.480980 0.000000 3.436718 2.963816 3.149683 3.572136 4.853687 1.603639 5.840659 4.990577 3.750060 2.067631 6.622042 7.025494 1.033767 1.693707 6.308351 0.000000 5.560498 4.396035 5.525119 6.036454 6.705229 3.016818 8.007814 7.766332 0.967280 4.918437 8.957102 9.378037 2.550786 1.522601 8.868338 3.071609 0.000000 6.248525 5.187815 6.070746 6.645277 7.465912 3.701569 8.716145 8.276538 1.537129 4.957616 9.631503 10.024382 3.041623 2.080561 9.478814 3.368094 0.967255 0.000000 3.686858 4.986215 3.977197 2.817811 3.749208 5.777694 2.902429 0.973237 9.166981 5.344463 2.531624 3.051933 6.249503 7.235074 1.506552 5.918443 8.712596 9.222510 0.000000 4.137166 5.473249 4.100747 3.362355 4.325880 6.132886 3.479050 1.545648 9.488215 5.131363 3.063893 3.325115 6.505952 7.485189 2.069701 6.030706 8.956347 9.389577 0.966996 0.000000 3.648086 3.702264 2.806112 3.805129 5.006627 2.878124 5.739960 4.759873 5.058076 0.966828 6.390774 6.622615 2.538775 3.088602 6.008554 1.512024 4.247920 4.375264 5.572887 5.451923 0.000000 2.868797 3.187201 1.869462 3.169307 4.151819 2.841102 4.826266 4.082935 5.497331 1.546122 5.476310 5.673216 2.838079 3.494321 5.148005 1.951136 4.720323 5.005202 4.858263 4.762520 0.974564 0.000000 2.028053 2.607019 2.639319 3.187725 0.965972 4.270799 2.011944 4.186108 7.114366 5.866978 3.023211 3.297527 5.175248 5.711282 3.612106 5.170163 6.717060 7.503672 4.600536 5.100335 5.305338 4.445613 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5599,-.6274,-.0765;-.656,-1.311,.2542;.3059,.1767,-1.2243;.9056,.2185,1.0009;1.6317,-1.5739,-.2946;-2.0468,-.3856,.6542;2.9859,-1.0814,-.351;2.4552,1.3373,.9965;-5.3571,-1.1793,.8089;-1.5702,2.8191,-.5718;3.9507,-.6604,-.2975;4.2909,-.5388,-1.1984;-2.728,.3229,.7296;-3.6436,-.065,.4679;3.8225,.271,.1369;-2.4371,1.0494,.0542;-4.9982,-.6461,.086;-5.6516,.051,-.0642;3.4051,1.5137,.8792;3.4566,2.3,.3186;-1.8304,1.9787,-.9727;-.9968,1.5166,-1.1763;1.4453,-2.1945,-1.011; 1.6120942 0.3817209 0.3488758 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 -3.54476821e-01 2.65345237e-01 1.30036974e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006839803 0.002551825 0.003915391 -0.002125375 0.007145620 -0.001534689 -0.007340199 -0.002872818 0.005129237 0.001323310 -0.006890198 -0.007903576 0.000912470 0.000925533 0.000841179 0.000045156 -0.000000404 -0.000221251 -0.000405791 0.000666038 -0.000816710 -0.002622905 0.001523406 -0.001094752 0.001293069 0.002207338 -0.001428878 -0.002025097 -0.002216368 -0.001581087 0.001367063 -0.001477816 0.000009827 0.000207530 -0.000760303 0.000663436 0.000648122 -0.000220553 -0.000743557 0.000516943 -0.002243993 -0.000508499 -0.000180588 0.000319533 0.002601534 0.000223748 0.001982954 -0.000988358 0.000243221 0.000987916 0.000954175 -0.003113644 0.000109352 0.001110907 0.001158536 0.000606193 -0.000935990 0.001511672 -0.002488818 -0.001207069 -0.001372641 0.000627828 0.000763845 0.004173071 -0.001060476 0.002634208 -0.001277474 0.000578212 0.000340678 0.007903576 0.002526100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016862502435 -784.016864331736 -0.000001829301 -784.016864332077 -0.000000000341 -784.016864351867 -0.000000019790 -784.016864352040 -0.000000000173 -784.016864352052 -0.000000000012 -784.016864352 6 7.814090239003e+02 -3.170795965973e+03 9.430705319771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT13439.800S Wed Jun 28 14:55:55 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.075030 -0.483370 -0.437569 -0.478089 -0.882340 0.384961 0.617536 0.340888 0.343914 0.334768 -0.641473 0.361783 -0.652785 0.556283 0.544500 0.520783 -0.635638 0.343743 -0.616407 0.337085 -0.621381 0.349804 0.337976 1.00000 -24.65835 -24.65507 -24.65300 -19.19630 -19.19336 -19.15670 -19.15297 -19.15141 -19.13860 -6.86845 -1.21039 -1.16826 -1.16473 -1.09766 -1.09628 -1.04352 -1.03989 -1.03683 -1.02431 -0.60063 -0.59698 -0.59117 -0.58169 -0.58129 -0.55822 -0.55536 -0.55368 -0.53810 -0.51317 -0.50639 -0.45529 -0.44668 -0.43724 -0.42710 -0.42545 -0.42230 -0.41609 -0.40302 -0.40034 -0.39803 -0.38202 -0.37665 -0.35793 -0.35025 -0.34790 -0.33857 -0.00962 0.01016 0.01962 0.03330 0.04279 0.06806 0.08168 0.09809 0.10757 0.11225 0.12070 0.12731 0.13134 0.14142 0.14413 0.14958 0.15607 0.15752 0.16581 0.16944 0.17285 0.18255 0.18388 0.18718 0.19403 0.20432 0.20719 0.21757 0.22275 0.22881 0.23822 0.25129 0.25406 0.26134 0.26184 0.26811 0.26980 0.28221 0.28883 0.29939 0.30216 0.30750 0.31727 0.33006 0.33413 0.34096 0.34808 0.35838 0.38361 0.40064 0.40675 0.43875 0.45710 0.46677 0.47656 0.48162 0.48569 0.49356 0.50262 0.50543 0.51492 0.51827 0.52317 0.52635 0.54069 0.54804 0.57514 0.59973 0.60963 0.64012 0.64571 0.65652 0.67476 0.74877 0.88063 0.89779 0.91145 0.92366 0.93563 0.94696 0.95370 0.96611 0.98177 0.98933 1.00583 1.01281 1.02765 1.04000 1.05059 1.05884 1.07904 1.08683 1.09436 1.15477 1.17642 1.18005 1.19301 1.22853 1.25418 1.26182 1.26864 1.27958 1.29616 1.30103 1.34366 1.35072 1.35766 1.36610 1.37415 1.38252 1.38699 1.40481 1.42252 1.44246 1.44566 1.44974 1.45355 1.46793 1.47993 1.49369 1.53052 1.55854 1.58416 1.59315 1.59854 1.61732 1.61994 1.64493 1.67829 1.69116 1.73760 1.76194 1.79762 1.82391 1.85370 1.88225 1.91372 1.93079 1.96204 1.97871 1.99288 2.00438 2.01178 2.04836 2.04947 2.09650 2.11143 2.17025 2.18444 2.23024 2.24175 2.25907 2.29437 2.35477 2.37768 2.40754 2.44279 2.55518 2.56065 2.59662 2.61664 2.62121 2.64383 2.67175 2.69030 2.71268 2.77081 2.78048 2.78487 2.80210 3.09533 3.09832 3.11581 3.12515 3.13370 3.14939 3.18073 3.18561 3.22043 3.25073 3.25356 3.27606 3.28121 3.28892 3.31696 3.32277 3.47122 3.50026 3.50784 3.65120 3.65697 3.71052 3.76731 3.77214 3.79602 3.80375 3.81622 3.82093 3.82424 3.83838 3.85321 3.86014 3.86660 3.87410 3.89048 3.90109 3.91269 3.94531 3.95642 4.08291 4.20903 4.22237 4.35603 4.64130 4.64712 4.94445 4.95208 4.96013 4.99900 5.08923 5.10114 5.26225 5.33377 5.34824 5.36790 5.52009 5.57844 5.59161 5.60436 5.65133 5.67306 5.75383 5.77130 6.28605 6.31489 6.36095 6.40768 6.44175 6.49179 6.57975 6.59062 6.63841 14.52701 49.82265 49.83821 49.86462 49.87863 49.89241 49.93111 66.82045 66.82789 66.83959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.006709 -0.458948 -0.448096 -0.458199 -0.799461 0.373480 0.583548 0.335692 0.343592 0.336965 -0.603790 0.370518 -0.617822 0.567845 0.529264 0.517339 -0.647733 0.343623 -0.630817 0.331399 -0.656613 0.349951 0.331554 1.00000 -8.75182122e-01 1.31279637e+00 -1.09292376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2245 3.3368 -2.7779 4.8785 30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920 54.9721 -17.4509 -37.5212 2.4333 -27.0899 2.0920 -206.5642 38.6615 -5.7782 8.9750 3.0491 -14.0589 7.9380 -15.4934 -10.0753 15.8863 -367.5653 -353.4934 -242.5663 117.7720 -531.3647 21.7654 16.7935 -53.3782 5.8868 -424.2857 -444.8312 -124.2833 -56.3990 -56.2219 -4.1984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0168644 4.551E-9 1.689E-5 15.5762849,7.6271613,-23.2034462,-31.6983865,17.120336,-1.5183079 C01 [X(B1F3H13O6)] -1.6100267 -1.0032273 0.2919064 0.000058626 -0.000012938 -0.000023214 -0.000001227 0.000009335 0.000027695 -0.000024770 -0.000019398 0.000004047 -0.000010594 0.000003168 0.000018001 -0.000015370 -0.000019554 0.000002904 0.000000717 0.000011379 -0.000003161 -0.000020556 -0.000004495 -0.000007135 0.000000265 0.000006368 -0.000002374 0.000020633 0.000016943 0.000021483 -0.000003394 0.000023772 -0.000021153 -0.000004981 -0.000030885 0.000007951 -0.000009594 -0.000027324 -0.000010670 0.000013442 0.000022413 0.000010700 0.000015090 0.000027294 0.000012211 -0.000021399 -0.000019302 -0.000022064 0.000006914 -0.000016620 0.000000781 0.000013630 0.000010960 0.000017089 0.000013835 0.000022177 0.000013171 -0.000007978 -0.000005880 -0.000021919 -0.000008294 0.000000548 -0.000015155 -0.000015047 0.000020049 -0.000004841 0.000001891 0.000010855 -0.000012509 -0.000001841 -0.000028865 0.000008162 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF86 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; Optimization basicity/ CONF86 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 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF86/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4336 1.4243 1.4127 1.4464 1.7178 1.4421 0.966 0.9857 1.0541 0.9732 0.9673 0.9668 0.9706 1.0356 1.0282 1.0338 1.5226 1.5066 1.512 0.9673 0.967 0.9746 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 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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6882 108.4912 110.5597 108.6759 112.3351 108.9999 118.9167 118.5704 112.9115 111.8131 108.8855 105.4963 108.6674 108.9563 105.112 110.4511 110.6759 105.2299 111.402 100.3813 105.6185 111.7331 111.1334 105.5745 101.1704 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 23 1 1 22 8 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.7507 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 174.3721 179.8973 170.6584 171.4806 181.2936 177.1854 179.6024 174.8882 178.4212 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 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -60.7262 56.7289 176.206 -166.7504 59.6594 72.9234 -60.6668 -47.5806 178.8292 148.3815 32.9947 -100.4258 15.754 34.6437 150.8236 2.6675 -107.7718 118.3326 7.8933 77.2247 -166.0743 -167.761 -51.06 -116.3718 -5.9248 127.9887 -121.5643 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. 0.00033 0.00066 0.00113 0.00217 0.00286 0.00335 0.00634 0.00741 0.01002 0.01144 0.01254 0.01487 0.01718 0.01954 0.02123 0.02206 0.02458 0.02639 0.02691 0.02797 0.02868 0.03230 0.03629 0.03724 0.03941 0.04190 0.04221 0.04354 0.05216 0.05741 0.06430 0.07270 0.07492 0.07882 0.08158 0.08621 0.08838 0.08969 0.09562 0.10313 0.10579 0.13868 0.16412 0.19504 0.24510 0.25617 0.29859 0.30940 0.34378 0.34594 0.35756 0.38674 0.44485 0.48153 0.48833 0.50869 0.51972 0.52172 0.52206 0.52244 0.52427 0.73528 0.87472 Angle between quadratic step and forces= 73.09 degrees. 1 2 0.00125176 0.00000087 0.00000058 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 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 2.70905 2.69155 2.66961 2.73328 3.24618 2.72513 1.82542 1.86275 1.99192 1.83915 1.82789 1.82704 1.83426 1.95709 1.94301 1.95354 2.87730 2.84697 2.85731 1.82785 1.82736 1.84166 1.87951 1.89353 1.92963 1.89675 1.96062 1.90241 2.07549 2.06944 1.97068 1.95151 1.90041 1.84126 1.89660 1.90165 1.83455 1.92774 1.93166 1.83661 1.94433 1.75198 1.84339 1.95011 1.93964 1.84262 1.76576 2.87544 3.04337 3.13980 2.97855 2.99290 3.16417 3.09247 3.13465 3.05237 3.11404 -1.05987 0.99011 3.07538 -2.91034 1.04125 1.27275 -1.05883 -0.83044 3.12116 2.58975 0.57587 -1.75276 0.27496 0.60465 2.63237 0.04656 -1.88097 2.06529 0.13776 1.34783 -2.89854 -2.92798 -0.89116 -2.03107 -0.10341 2.23382 -2.12170 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00015 -0.00010 -0.00009 0.00079 -0.00065 0.00001 -0.00006 0.00022 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00031 0.00009 -0.00008 -0.00104 -0.00000 -0.00000 0.00003 -0.00009 0.00003 -0.00002 -0.00004 -0.00003 0.00015 -0.00074 0.00005 -0.00001 -0.00013 0.00006 0.00003 0.00004 -0.00011 0.00002 -0.00000 -0.00012 -0.00001 0.00003 -0.00039 0.00000 -0.00039 -0.00074 -0.00007 -0.00005 -0.00054 0.00032 0.00004 -0.00003 0.00058 -0.00066 0.00007 0.00020 -0.00000 0.00005 -0.00162 -0.00170 -0.00151 0.00033 0.00049 0.00048 0.00064 0.00045 0.00061 -0.00065 -0.00031 0.00063 0.00076 0.00053 0.00065 -0.00083 -0.00052 -0.00075 -0.00043 -0.00044 -0.00051 -0.00051 -0.00057 0.00176 0.00149 0.00178 0.00151 0.00006 0.00015 -0.00010 -0.00009 0.00079 -0.00065 0.00001 -0.00006 0.00022 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00031 0.00009 -0.00008 -0.00104 -0.00000 -0.00000 0.00003 -0.00009 0.00003 -0.00002 -0.00004 -0.00003 0.00015 -0.00074 0.00005 -0.00001 -0.00013 0.00006 0.00003 0.00004 -0.00011 0.00002 -0.00000 -0.00012 -0.00001 0.00003 -0.00039 0.00000 -0.00039 -0.00074 -0.00007 -0.00005 -0.00054 0.00032 0.00004 -0.00003 0.00058 -0.00066 0.00007 0.00020 -0.00000 0.00005 -0.00162 -0.00170 -0.00151 0.00033 0.00049 0.00048 0.00064 0.00045 0.00061 -0.00065 -0.00031 0.00063 0.00076 0.00053 0.00065 -0.00083 -0.00052 -0.00075 -0.00043 -0.00044 -0.00051 -0.00051 -0.00057 0.00176 0.00149 0.00178 0.00151 2.70910 2.69169 2.66952 2.73319 3.24697 2.72448 1.82543 1.86269 1.99214 1.83915 1.82789 1.82705 1.83424 1.95712 1.94298 1.95385 2.87739 2.84689 2.85627 1.82785 1.82736 1.84169 1.87942 1.89356 1.92961 1.89671 1.96059 1.90255 2.07475 2.06950 1.97067 1.95137 1.90047 1.84129 1.89664 1.90153 1.83457 1.92773 1.93154 1.83660 1.94436 1.75159 1.84339 1.94972 1.93891 1.84255 1.76571 2.87490 3.04369 3.13984 2.97852 2.99348 3.16351 3.09254 3.13486 3.05237 3.11409 -1.06149 0.98840 3.07386 -2.91001 1.04174 1.27323 -1.05819 -0.82999 3.12177 2.58909 0.57555 -1.75213 0.27572 0.60517 2.63302 0.04573 -1.88149 2.06455 0.13733 1.34738 -2.89905 -2.92849 -0.89174 -2.02932 -0.10192 2.23560 -2.12018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.005099 0.001252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.196034e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3081962844 23 23 23 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) -0.0204073151 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433565 0.000000 1.424306 2.307493 0.000000 1.412699 2.309859 2.304991 0.000000 1.446387 2.367170 2.384628 2.327708 0.000000 2.717989 1.717804 3.062737 3.033445 3.980374 0.000000 2.483273 3.698903 3.086701 2.800888 1.442078 5.179034 0.000000 2.933152 4.152591 3.301361 1.911285 3.289403 4.832586 2.819121 0.000000 6.008261 4.735532 6.167786 6.419631 7.086280 3.407591 8.423725 8.209782 0.000000 4.081761 4.309958 3.305704 3.919904 5.443030 3.464141 6.001670 4.567227 5.677484 0.000000 3.398140 4.684997 3.852849 3.425060 2.492502 6.078779 1.054080 2.810965 9.387650 6.531624 0.000000 3.896998 5.213221 4.048798 4.107397 2.993270 6.604701 1.647900 3.421576 9.875326 6.783821 0.970646 0.000000 3.516162 2.681230 3.611638 3.645227 4.863483 0.985727 5.982327 5.288347 3.028964 3.043910 6.828421 7.329727 0.000000 4.275793 3.244126 4.303553 4.589084 5.539552 1.639305 6.756748 6.280266 2.072189 3.701042 7.655986 8.121409 1.028195 0.000000 3.390701 4.751108 3.772033 3.042622 2.896466 5.928523 1.663424 1.935282 9.317673 6.006314 1.035648 1.630407 6.577484 7.480980 0.000000 3.436718 2.963816 3.149683 3.572136 4.853687 1.603639 5.840659 4.990577 3.750060 2.067631 6.622042 7.025494 1.033767 1.693707 6.308351 0.000000 5.560498 4.396035 5.525119 6.036454 6.705229 3.016818 8.007814 7.766332 0.967280 4.918437 8.957102 9.378037 2.550786 1.522601 8.868338 3.071609 0.000000 6.248525 5.187815 6.070746 6.645277 7.465912 3.701569 8.716145 8.276538 1.537129 4.957616 9.631503 10.024382 3.041623 2.080561 9.478814 3.368094 0.967255 0.000000 3.686858 4.986215 3.977197 2.817811 3.749208 5.777694 2.902429 0.973237 9.166981 5.344463 2.531624 3.051933 6.249503 7.235074 1.506552 5.918443 8.712596 9.222510 0.000000 4.137166 5.473249 4.100747 3.362355 4.325880 6.132886 3.479050 1.545648 9.488215 5.131363 3.063893 3.325115 6.505952 7.485189 2.069701 6.030706 8.956347 9.389577 0.966996 0.000000 3.648086 3.702264 2.806112 3.805129 5.006627 2.878124 5.739960 4.759873 5.058076 0.966828 6.390774 6.622615 2.538775 3.088602 6.008554 1.512024 4.247920 4.375264 5.572887 5.451923 0.000000 2.868797 3.187201 1.869462 3.169307 4.151819 2.841102 4.826266 4.082935 5.497331 1.546122 5.476310 5.673216 2.838079 3.494321 5.148005 1.951136 4.720323 5.005202 4.858263 4.762520 0.974564 0.000000 2.028053 2.607019 2.639319 3.187725 0.965972 4.270799 2.011944 4.186108 7.114366 5.866978 3.023211 3.297527 5.175248 5.711282 3.612106 5.170163 6.717060 7.503672 4.600536 5.100335 5.305338 4.445613 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5599,-.6274,-.0765;-.656,-1.311,.2542;.3059,.1767,-1.2243;.9056,.2185,1.0009;1.6317,-1.5739,-.2946;-2.0468,-.3856,.6542;2.9859,-1.0814,-.351;2.4552,1.3373,.9965;-5.3571,-1.1793,.8089;-1.5702,2.8191,-.5718;3.9507,-.6604,-.2975;4.2909,-.5388,-1.1984;-2.728,.3229,.7296;-3.6436,-.065,.4679;3.8225,.271,.1369;-2.4371,1.0494,.0542;-4.9982,-.6461,.086;-5.6516,.051,-.0642;3.4051,1.5137,.8792;3.4566,2.3,.3186;-1.8304,1.9787,-.9727;-.9968,1.5166,-1.1763;1.4453,-2.1945,-1.011; 1.6120942 0.3817209 0.3488758 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= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016864352062 -784.016864352 1 7.814090284534e+02 -3.170795973363e+03 9.430705348142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.92D+01 9.31D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.84D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.04D-02 1.78D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.53D-05 7.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-07 2.59D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.25D-10 9.14D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.17D-13 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.294 2.298 79.697 -1.844 0.530 71.984 77.823 1.976 76.335 -1.942 0.274 69.566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3308.900S Wed Jun 28 15:02:59 2023 -24.65835 -24.65507 -24.65300 -19.19630 -19.19336 -19.15670 -19.15297 -19.15141 -19.13860 -6.86845 -1.21039 -1.16826 -1.16473 -1.09766 -1.09628 -1.04352 -1.03989 -1.03683 -1.02431 -0.60063 -0.59698 -0.59117 -0.58169 -0.58129 -0.55822 -0.55536 -0.55368 -0.53810 -0.51317 -0.50639 -0.45529 -0.44668 -0.43724 -0.42710 -0.42545 -0.42230 -0.41609 -0.40302 -0.40034 -0.39803 -0.38202 -0.37665 -0.35793 -0.35025 -0.34790 -0.33857 -0.00962 0.01016 0.01962 0.03330 0.04279 0.06806 0.08168 0.09809 0.10757 0.11225 0.12070 0.12731 0.13134 0.14142 0.14413 0.14958 0.15607 0.15752 0.16581 0.16944 0.17285 0.18255 0.18388 0.18718 0.19403 0.20432 0.20719 0.21757 0.22275 0.22881 0.23822 0.25129 0.25406 0.26134 0.26184 0.26811 0.26980 0.28221 0.28883 0.29939 0.30216 0.30750 0.31727 0.33006 0.33413 0.34096 0.34808 0.35838 0.38361 0.40064 0.40675 0.43875 0.45710 0.46677 0.47656 0.48162 0.48569 0.49356 0.50262 0.50543 0.51492 0.51827 0.52317 0.52635 0.54069 0.54804 0.57514 0.59973 0.60963 0.64012 0.64571 0.65652 0.67476 0.74877 0.88063 0.89779 0.91145 0.92366 0.93563 0.94696 0.95370 0.96611 0.98177 0.98933 1.00583 1.01281 1.02765 1.04000 1.05059 1.05884 1.07904 1.08683 1.09436 1.15477 1.17642 1.18005 1.19301 1.22853 1.25418 1.26182 1.26864 1.27958 1.29616 1.30103 1.34366 1.35072 1.35766 1.36610 1.37415 1.38252 1.38699 1.40481 1.42252 1.44246 1.44566 1.44974 1.45355 1.46793 1.47993 1.49369 1.53052 1.55854 1.58416 1.59315 1.59854 1.61732 1.61994 1.64493 1.67829 1.69116 1.73760 1.76194 1.79762 1.82391 1.85370 1.88225 1.91372 1.93079 1.96204 1.97871 1.99288 2.00438 2.01178 2.04836 2.04947 2.09650 2.11143 2.17025 2.18444 2.23024 2.24175 2.25907 2.29437 2.35477 2.37768 2.40754 2.44279 2.55518 2.56065 2.59662 2.61664 2.62121 2.64383 2.67175 2.69030 2.71268 2.77081 2.78048 2.78487 2.80210 3.09533 3.09832 3.11581 3.12515 3.13370 3.14939 3.18073 3.18561 3.22043 3.25073 3.25356 3.27606 3.28121 3.28892 3.31696 3.32277 3.47122 3.50026 3.50784 3.65120 3.65697 3.71052 3.76731 3.77214 3.79602 3.80375 3.81622 3.82093 3.82424 3.83838 3.85321 3.86014 3.86660 3.87410 3.89048 3.90109 3.91269 3.94531 3.95642 4.08291 4.20903 4.22237 4.35603 4.64130 4.64712 4.94445 4.95208 4.96013 4.99900 5.08923 5.10114 5.26225 5.33377 5.34824 5.36790 5.52009 5.57844 5.59161 5.60436 5.65133 5.67306 5.75383 5.77130 6.28605 6.31489 6.36095 6.40768 6.44175 6.49179 6.57975 6.59062 6.63841 14.52701 49.82265 49.83821 49.86462 49.87863 49.89241 49.93111 66.82045 66.82789 66.83959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.006709 -0.458948 -0.448096 -0.458199 -0.799461 0.373480 0.583548 0.335692 0.343592 0.336965 -0.603790 0.370518 -0.617822 0.567845 0.529264 0.517339 -0.647733 0.343623 -0.630817 0.331399 -0.656613 0.349951 0.331554 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.006709 -0.458948 -0.448096 -0.458199 -0.467907 0.879541 0.840842 0.039481 0.036273 0.030303 1.00000 -8.75182102e-01 1.31279651e+00 -1.09292398e+00 8.32935412e+01 2.29792497e+00 7.96969920e+01 -1.84409511e+00 5.30252207e-01 7.19841650e+01 -14.7594 -0.0008 -0.0006 -0.0004 13.5262 16.7143 19.3435 27.0633 31.3986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2356 25.9584 29.2886 46.0019 49.1783 72.0176 97.8454 109.4878 142.2770 156.2837 162.7432 174.7454 236.1312 271.4317 273.9585 296.6555 304.6751 317.5706 320.0843 369.3621 383.7644 388.7528 404.9564 432.8412 464.2629 474.0198 500.5611 517.7245 524.7869 593.7019 605.9103 709.4671 722.1539 745.4141 815.5831 912.0817 928.2870 943.0122 1008.1983 1013.2877 1168.2548 1288.3997 1291.9323 1602.4661 1605.4310 1606.7027 1658.6251 1711.2826 1735.2814 1799.2871 2152.6939 2463.0610 2522.4989 2643.7104 3458.6160 3649.9368 3675.5259 3758.8067 3765.9637 3816.2123 3816.6410 3817.5130 3842.1320 5.4301 7.6106 7.3779 5.3366 5.3866 7.0168 6.1240 7.2235 4.9763 2.3316 1.7621 3.2404 5.6329 1.1250 1.0883 3.9835 4.2630 2.4626 4.1829 3.4786 1.1812 1.1869 2.0946 1.0824 1.2271 2.3990 6.2091 6.4459 1.6705 1.1831 1.0856 1.0970 1.0751 9.0415 1.1117 3.3184 5.9000 1.0497 1.1609 7.9582 1.4672 1.0967 1.1027 1.0815 1.0767 1.0782 1.0233 1.0374 1.0482 1.0534 1.1492 1.1222 1.0637 1.0614 1.0642 1.0569 1.0549 1.0645 1.0458 1.0667 1.0725 1.0707 1.0823 0.0010 0.0030 0.0037 0.0067 0.0077 0.0214 0.0345 0.0510 0.0594 0.0336 0.0275 0.0583 0.1850 0.0488 0.0481 0.2065 0.2332 0.1463 0.2525 0.2796 0.1025 0.1057 0.2024 0.1195 0.1558 0.3176 0.9166 1.0180 0.2711 0.2457 0.2348 0.3253 0.3303 2.9600 0.4357 1.6265 2.9955 0.5500 0.6952 4.8143 1.1798 1.0726 1.0844 1.6362 1.6350 1.6399 1.6586 1.7900 1.8597 2.0093 3.1377 4.0112 3.9876 4.3710 7.5001 8.2958 8.3963 8.8616 8.7390 9.1531 9.2044 9.1936 9.4131 3.4600 12.9420 15.8389 6.7683 1.7105 16.9776 2.8086 13.9403 5.4777 29.1587 109.7200 17.5427 265.1118 237.5349 47.6228 199.1706 65.7758 170.1322 106.3236 56.3671 58.4031 386.1226 52.1377 128.3856 131.3642 36.3279 45.1072 81.4713 297.5765 303.2227 97.0547 74.6812 207.9411 47.5045 151.8635 309.5253 438.7254 80.7893 241.4985 892.4433 254.2693 487.4183 432.7825 80.6125 188.6177 97.2657 28.7143 41.2666 124.9762 292.4093 3571.8958 4067.0487 2426.7058 1652.5060 928.2177 497.2986 340.7224 229.8057 74.9245 304.2072 173.0409 118.9238 218.9364 0.00 0.07 -0.08 0.00 0.07 -0.07 -0.03 0.12 -0.04 0.05 0.01 -0.05 -0.02 0.06 -0.15 0.03 0.06 -0.05 0.03 -0.04 0.05 0.08 -0.05 0.06 0.05 -0.03 0.30 -0.26 0.05 -0.28 0.06 -0.14 0.21 0.24 -0.18 0.28 0.00 0.04 -0.03 -0.01 -0.02 0.08 0.08 -0.12 0.19 -0.09 0.01 -0.10 -0.01 -0.11 0.22 -0.03 -0.14 0.17 0.09 -0.08 0.13 0.16 -0.10 0.12 -0.17 -0.03 -0.18 -0.11 0.03 -0.11 -0.01 0.14 -0.22 -0.04 0.04 -0.06 0.04 0.03 0.17 -0.21 -0.13 -0.15 0.04 0.21 -0.22 -0.02 0.06 -0.05 -0.03 -0.03 0.11 0.02 -0.04 0.07 0.11 0.06 -0.11 -0.02 -0.13 -0.26 0.14 -0.03 0.37 0.06 -0.12 0.16 0.18 -0.21 0.20 -0.05 -0.05 0.09 -0.01 -0.06 -0.02 0.10 -0.09 0.09 -0.01 -0.00 0.16 0.03 -0.07 -0.19 0.03 -0.08 -0.20 0.14 -0.01 -0.01 0.25 -0.05 -0.06 -0.02 0.08 0.24 -0.10 0.01 0.07 -0.01 0.03 -0.02 -0.02 -0.07 -0.13 -0.00 -0.13 -0.17 0.01 -0.16 -0.20 -0.17 0.03 -0.15 0.06 -0.01 0.01 0.09 -0.06 -0.05 0.03 0.05 0.10 -0.20 0.05 -0.01 0.04 0.18 0.24 0.25 -0.06 0.12 0.01 0.09 0.17 0.08 0.10 0.20 0.14 -0.02 0.04 0.09 0.05 0.11 -0.06 0.09 0.16 0.13 -0.01 0.05 0.01 0.16 0.22 0.05 0.22 0.29 -0.19 0.08 0.11 -0.14 0.09 0.13 0.13 0.01 0.06 0.07 -0.05 -0.06 0.15 -0.07 0.05 0.03 0.01 0.01 0.06 -0.01 0.07 -0.02 -0.07 -0.05 0.01 0.11 -0.06 0.06 0.04 0.05 -0.10 -0.10 0.00 0.05 0.09 -0.09 0.13 -0.09 0.17 -0.19 0.10 -0.01 -0.08 -0.12 -0.10 0.04 0.11 -0.20 -0.14 0.27 -0.24 -0.07 -0.08 -0.03 -0.10 -0.03 -0.01 0.09 0.03 -0.01 -0.04 -0.11 -0.06 -0.19 0.14 0.02 -0.12 0.22 0.14 0.15 -0.11 0.25 0.21 0.01 0.43 -0.05 -0.14 -0.07 -0.04 -0.13 -0.06 0.06 -0.04 0.13 -0.07 0.00 0.00 -0.07 0.02 0.03 -0.06 -0.06 -0.04 -0.09 0.06 -0.03 -0.07 -0.01 0.06 0.14 0.19 0.07 -0.07 0.02 -0.06 -0.01 -0.10 0.13 0.29 -0.13 0.05 0.09 0.09 -0.13 -0.08 0.05 -0.16 -0.24 0.18 -0.20 0.11 0.16 0.04 0.15 0.06 0.03 -0.05 -0.01 -0.02 0.06 0.13 -0.01 0.27 -0.19 0.01 0.18 -0.32 -0.17 0.00 -0.12 0.18 0.05 -0.02 0.32 0.04 0.09 -0.09 0.02 0.05 -0.09 -0.08 -0.07 0.12 0.02 0.08 -0.01 -0.06 0.15 -0.17 0.23 0.04 -0.09 -0.10 0.14 -0.02 -0.01 0.00 0.21 -0.15 -0.02 -0.07 -0.01 -0.07 0.07 0.07 -0.06 -0.03 -0.06 -0.08 0.25 0.21 -0.05 0.29 0.02 -0.09 -0.05 -0.09 -0.11 -0.09 -0.16 -0.03 -0.07 -0.16 -0.04 -0.05 0.06 -0.08 -0.06 -0.10 -0.00 -0.01 -0.14 -0.22 0.11 -0.20 -0.31 -0.03 0.07 -0.08 -0.05 0.07 -0.08 -0.06 0.13 0.04 0.14 0.10 -0.01 0.10 -0.01 -0.13 0.32 0.00 0.05 -0.03 -0.03 0.05 -0.14 0.12 0.06 -0.04 -0.10 0.05 0.00 0.01 0.03 0.07 0.01 0.03 0.29 0.02 -0.03 0.03 -0.01 -0.08 -0.03 0.00 -0.13 -0.38 -0.30 -0.07 -0.28 0.04 -0.06 -0.00 0.01 -0.07 -0.01 0.02 0.02 0.33 0.05 0.01 0.23 0.04 -0.05 -0.02 -0.00 -0.03 0.25 0.13 0.11 -0.14 0.15 0.15 -0.04 -0.01 -0.06 -0.04 -0.04 -0.07 -0.05 -0.18 -0.25 0.01 -0.11 -0.14 0.03 0.01 -0.04 0.14 0.04 -0.05 -0.07 -0.04 0.16 0.02 0.12 -0.05 -0.09 0.25 -0.10 -0.10 -0.09 -0.20 -0.10 -0.15 0.12 0.23 -0.18 -0.01 0.01 -0.02 0.26 0.04 -0.06 -0.02 -0.01 0.14 -0.12 -0.05 -0.21 0.09 0.05 -0.19 0.12 0.07 -0.14 0.13 0.14 -0.11 0.09 0.07 -0.19 0.07 0.08 -0.05 0.04 0.07 -0.04 -0.04 -0.01 -0.09 -0.12 -0.13 0.00 0.17 0.13 0.13 0.18 0.16 0.10 -0.14 0.03 0.07 -0.19 0.03 -0.06 -0.00 -0.28 -0.05 -0.02 0.01 -0.08 -0.06 -0.10 0.00 -0.02 0.00 -0.09 -0.05 0.02 -0.06 -0.05 0.07 0.10 -0.08 -0.14 -0.18 0.01 0.09 0.34 0.40 0.13 0.07 -0.11 -0.09 -0.11 0.05 0.01 -0.14 -0.00 0.02 -0.18 -0.07 0.00 0.09 -0.10 -0.03 0.07 -0.08 -0.00 0.02 0.01 -0.01 0.01 -0.04 0.01 0.03 0.03 -0.00 0.06 0.10 0.22 0.35 0.21 0.01 0.42 0.16 -0.06 -0.08 0.05 0.00 -0.06 0.09 -0.01 -0.01 -0.03 0.05 0.04 0.00 -0.01 0.02 0.06 0.03 0.08 -0.03 -0.03 0.08 0.03 -0.04 -0.01 -0.07 0.06 0.10 -0.03 -0.11 -0.04 -0.06 0.03 -0.10 -0.04 -0.04 0.20 -0.44 -0.26 -0.18 0.12 0.04 -0.05 -0.02 -0.00 -0.09 0.00 -0.02 0.06 -0.07 -0.04 0.06 -0.09 -0.01 -0.07 -0.03 0.00 -0.04 -0.01 -0.00 0.00 0.03 -0.01 -0.03 0.14 0.65 -0.09 -0.03 0.02 -0.06 -0.01 0.04 -0.13 0.11 0.00 -0.10 0.18 -0.01 -0.02 -0.09 0.08 -0.03 0.03 0.01 -0.02 0.02 0.02 -0.05 0.05 0.02 -0.03 0.02 0.02 -0.04 0.05 -0.04 0.01 -0.02 0.03 -0.03 0.01 -0.02 0.01 0.01 0.01 0.24 -0.51 -0.26 0.20 -0.12 -0.01 -0.02 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.05 -0.05 -0.04 -0.01 -0.00 -0.01 -0.10 0.06 0.66 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.15 -0.10 -0.02 0.12 -0.15 -0.01 -0.05 0.08 -0.07 0.00 -0.08 -0.01 -0.01 -0.08 -0.04 -0.01 -0.08 -0.01 -0.03 -0.08 0.01 0.08 -0.02 0.01 -0.15 0.20 0.13 0.18 0.06 0.00 0.08 -0.03 0.02 0.19 -0.48 -0.23 -0.00 0.08 -0.02 0.14 0.06 0.01 0.15 0.06 0.01 -0.15 0.21 0.05 -0.12 0.13 0.03 0.11 0.07 0.01 -0.12 0.16 0.01 -0.05 -0.03 -0.02 -0.21 -0.08 0.46 0.07 0.01 -0.02 0.02 0.01 -0.03 -0.05 0.09 -0.01 -0.07 0.04 0.01 0.12 -0.04 0.02 0.05 0.04 0.01 0.23 -0.18 -0.02 0.03 0.03 0.02 -0.03 0.07 -0.00 0.15 0.10 -0.02 -0.13 0.07 0.14 -0.46 -0.18 0.01 -0.07 0.12 0.00 0.06 -0.08 -0.02 -0.07 0.05 -0.03 -0.23 -0.25 -0.07 -0.27 -0.29 -0.09 -0.08 0.12 0.01 -0.08 0.10 -0.01 -0.04 -0.31 -0.15 0.01 0.06 -0.04 -0.01 -0.01 -0.00 -0.10 -0.09 0.02 -0.07 0.12 0.08 -0.04 0.12 0.09 -0.00 0.02 -0.00 0.03 0.06 0.03 0.15 -0.02 0.08 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.02 -0.00 0.02 -0.02 -0.00 0.00 0.09 -0.19 0.30 0.01 0.02 -0.01 0.44 -0.31 0.36 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.03 -0.03 0.01 0.01 -0.02 -0.00 -0.04 -0.04 -0.03 0.04 0.02 0.01 0.05 0.03 -0.00 0.02 0.02 0.02 -0.36 -0.11 -0.20 -0.04 0.02 -0.02 -0.26 -0.25 -0.33 0.02 0.04 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 -0.14 0.28 -0.44 0.01 0.00 -0.01 0.29 -0.21 0.24 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.02 0.03 0.01 0.00 0.03 0.01 -0.00 -0.03 -0.02 -0.02 0.52 0.18 0.33 -0.03 0.01 -0.02 -0.17 -0.17 -0.20 -0.01 -0.02 0.03 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.29 0.12 0.04 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.36 -0.10 -0.11 0.21 -0.16 0.16 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.29 0.13 0.05 0.39 0.13 0.14 -0.00 -0.01 -0.00 0.23 0.13 -0.08 -0.27 -0.11 -0.07 -0.24 -0.09 -0.09 -0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.01 0.02 -0.16 -0.10 -0.28 0.01 0.03 -0.03 0.01 0.01 0.00 0.00 0.01 0.03 0.03 -0.02 -0.01 -0.03 -0.00 0.02 0.01 0.01 -0.03 0.02 -0.12 0.10 -0.02 0.00 -0.00 -0.01 0.03 -0.03 -0.34 -0.10 -0.19 0.27 0.22 -0.33 0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.04 -0.17 0.24 -0.06 -0.17 0.21 0.02 -0.02 -0.03 -0.18 -0.16 0.36 -0.08 -0.03 -0.01 0.02 0.04 -0.13 -0.01 0.01 0.00 0.03 0.05 0.05 0.12 0.22 -0.22 0.05 0.05 -0.09 0.05 0.16 -0.17 -0.01 -0.01 -0.02 -0.02 -0.03 -0.11 -0.13 0.08 0.06 0.14 0.00 -0.07 -0.01 -0.01 0.09 -0.00 -0.02 -0.02 0.07 -0.05 -0.03 0.00 -0.06 0.06 -0.06 -0.04 -0.04 0.10 -0.00 -0.05 0.04 -0.02 -0.01 0.06 -0.01 -0.00 0.01 -0.02 0.04 -0.00 -0.00 0.04 0.02 -0.04 -0.01 -0.02 -0.01 0.05 -0.02 -0.01 -0.00 -0.02 -0.02 -0.03 -0.02 0.05 0.04 -0.14 -0.00 -0.05 0.04 0.01 -0.03 0.00 -0.06 -0.01 -0.19 -0.61 0.66 -0.02 0.00 0.01 -0.10 0.12 0.03 -0.02 -0.07 -0.04 -0.02 -0.07 0.05 0.00 0.02 -0.01 0.05 0.01 -0.06 0.11 -0.08 -0.07 -0.06 0.05 -0.05 0.03 0.04 0.04 -0.08 0.03 -0.04 0.19 -0.19 -0.13 0.23 -0.34 -0.14 0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.29 -0.22 -0.27 0.01 0.01 -0.01 0.01 0.00 -0.00 0.04 0.04 0.03 -0.07 0.22 0.12 -0.13 0.40 0.37 -0.01 -0.03 0.03 0.03 0.02 0.05 0.04 0.11 -0.10 -0.02 -0.06 -0.02 0.02 -0.09 0.13 0.15 0.11 0.05 -0.13 0.07 -0.09 -0.11 -0.13 -0.11 -0.01 -0.00 0.09 0.17 -0.04 -0.27 0.02 0.04 0.09 -0.01 -0.00 -0.01 -0.01 -0.07 0.16 0.07 0.01 -0.02 0.44 -0.08 0.11 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.05 0.01 -0.04 -0.04 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.06 0.03 -0.05 0.08 0.06 -0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.42 -0.47 0.27 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.06 0.06 -0.05 0.08 -0.18 0.21 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.04 0.02 0.31 -0.41 0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.18 -0.27 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.04 -0.05 -0.23 0.40 0.54 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.05 0.06 0.10 -0.01 0.00 -0.02 0.00 0.01 0.00 0.28 0.45 0.47 0.06 0.03 -0.09 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.01 0.03 0.07 -0.08 -0.13 -0.01 0.00 0.00 0.01 0.02 0.06 -0.03 -0.06 -0.07 0.31 0.37 0.42 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.03 -0.03 -0.04 -0.02 -0.06 0.06 0.00 0.03 -0.02 0.01 0.07 0.06 0.02 -0.05 -0.10 -0.03 -0.10 0.08 0.05 0.12 -0.07 0.01 -0.00 -0.00 -0.06 0.01 -0.20 -0.02 0.13 -0.02 -0.05 -0.07 -0.07 -0.03 0.03 -0.03 -0.06 0.01 0.01 0.18 0.08 0.11 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.10 -0.03 0.08 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.04 -0.06 0.01 -0.02 0.00 0.15 -0.14 -0.16 -0.00 0.00 0.01 0.01 0.03 -0.01 -0.21 -0.56 0.59 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.06 0.07 0.16 -0.01 0.00 0.02 0.00 -0.01 -0.00 -0.35 -0.01 -0.15 -0.29 -0.18 0.53 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 0.03 0.00 0.03 -0.15 0.11 0.01 0.00 -0.00 -0.08 -0.12 -0.20 0.01 -0.03 0.01 0.34 0.30 0.05 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.05 0.18 0.16 0.23 0.04 0.00 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.03 0.01 -0.04 -0.01 -0.00 0.02 0.02 -0.10 -0.14 0.15 -0.01 0.01 0.08 0.01 -0.04 -0.02 0.45 0.08 0.24 -0.24 -0.15 0.44 0.01 -0.00 0.01 -0.12 0.01 -0.04 0.02 -0.02 0.05 -0.02 0.13 -0.06 0.03 0.00 -0.00 0.16 -0.15 -0.05 -0.01 0.03 -0.03 -0.37 -0.31 -0.03 0.00 0.00 -0.01 -0.02 0.03 0.04 0.01 0.01 -0.06 0.14 0.21 0.02 0.06 0.00 0.02 -0.04 -0.01 -0.11 0.01 -0.01 0.12 0.01 0.14 -0.07 -0.04 -0.13 -0.08 0.03 0.02 0.07 0.03 0.04 -0.00 -0.01 -0.03 0.36 0.04 -0.13 0.01 -0.19 -0.05 -0.11 0.13 0.09 -0.26 0.03 -0.01 0.03 -0.57 0.08 -0.19 -0.01 0.00 -0.02 0.01 -0.06 0.01 0.09 0.02 -0.00 -0.03 0.05 0.02 0.01 -0.01 0.02 0.14 0.11 -0.00 0.01 -0.00 -0.03 -0.12 0.19 0.23 0.00 -0.01 0.03 -0.06 -0.07 -0.11 0.26 -0.06 0.08 -0.18 -0.03 0.06 -0.26 -0.19 0.05 0.21 -0.04 0.04 0.17 0.01 -0.10 0.00 0.29 -0.01 -0.01 -0.02 -0.01 -0.18 0.25 -0.09 -0.01 -0.27 -0.38 -0.12 -0.02 -0.06 0.05 0.05 -0.11 -0.04 0.01 -0.02 0.24 -0.19 0.07 0.01 0.00 -0.02 0.01 -0.01 0.02 0.18 0.02 -0.03 0.02 0.01 -0.00 0.00 -0.01 0.01 0.12 0.10 0.02 -0.00 -0.00 0.04 -0.01 -0.19 -0.23 -0.01 0.00 0.02 -0.04 0.02 -0.12 0.16 0.18 0.04 0.08 -0.18 -0.03 -0.13 0.19 0.03 -0.02 0.00 0.25 -0.14 -0.01 -0.20 0.33 -0.03 -0.06 0.07 0.04 -0.16 -0.19 0.02 -0.08 0.01 -0.05 -0.09 0.15 0.02 0.08 0.05 -0.07 0.08 -0.10 0.01 -0.00 0.16 -0.14 0.09 0.02 -0.02 0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.05 -0.09 0.05 0.06 -0.00 0.02 -0.01 -0.14 -0.12 -0.03 0.01 -0.02 0.01 0.03 -0.11 -0.12 -0.01 -0.00 -0.02 -0.02 -0.14 0.22 0.54 -0.18 0.01 -0.01 0.02 -0.05 0.05 0.00 0.03 -0.04 0.07 -0.05 -0.01 -0.06 -0.01 -0.00 -0.04 0.12 -0.01 -0.01 0.05 -0.06 0.12 -0.23 -0.04 -0.05 -0.26 -0.02 -0.01 -0.02 0.00 0.01 -0.03 -0.04 0.03 -0.04 0.61 -0.31 0.16 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.04 -0.09 0.03 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.05 0.11 -0.27 -0.33 0.01 -0.00 0.00 0.01 0.03 -0.06 0.17 0.23 -0.16 -0.00 0.01 0.00 -0.03 -0.02 0.02 0.00 0.02 -0.01 0.02 -0.02 -0.03 0.02 0.02 0.04 0.00 0.00 -0.02 0.04 -0.06 -0.15 -0.05 0.60 0.66 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.02 0.17 0.13 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.24 -0.07 0.04 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.03 -0.03 0.12 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.08 0.13 -0.07 0.01 0.01 -0.00 0.01 -0.02 0.02 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 0.12 -0.50 0.00 0.01 0.01 -0.00 -0.02 -0.03 0.10 0.04 0.07 0.07 -0.10 0.13 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.02 0.01 0.02 -0.01 -0.00 0.09 0.02 0.01 -0.01 -0.32 0.20 0.12 -0.01 0.00 -0.02 -0.07 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.34 0.62 -0.02 0.02 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.01 -0.03 -0.08 0.10 -0.36 0.05 -0.25 -0.14 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.21 0.62 0.17 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.21 0.36 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.04 -0.14 0.21 0.23 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.08 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.02 0.01 0.32 0.23 0.64 -0.00 0.02 -0.01 0.00 0.01 0.01 0.07 -0.03 0.00 0.11 0.03 -0.10 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.03 0.19 -0.33 -0.20 0.01 -0.00 0.01 -0.03 -0.06 -0.07 -0.01 0.03 0.01 -0.14 -0.12 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.06 -0.23 0.32 -0.02 0.03 0.00 -0.10 0.03 0.01 0.29 0.15 -0.07 0.07 -0.18 0.26 -0.07 -0.21 -0.26 -0.28 0.23 0.07 -0.21 -0.16 -0.22 -0.01 0.16 0.04 -0.02 0.18 0.18 -0.05 0.01 -0.01 -0.03 -0.00 0.02 0.04 0.01 -0.00 -0.02 -0.07 -0.04 0.01 0.01 0.01 -0.10 0.20 0.09 0.08 0.03 -0.02 0.09 0.00 0.02 0.00 -0.02 -0.00 0.08 0.07 0.05 -0.01 -0.01 -0.00 0.05 -0.03 -0.03 -0.00 0.00 0.00 0.01 0.08 -0.12 -0.34 0.26 0.07 -0.03 -0.03 0.03 0.00 0.02 -0.00 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.38 -0.39 0.24 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.09 -0.01 -0.04 0.14 0.02 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.02 -0.13 0.35 0.03 0.00 0.00 -0.00 0.37 -0.11 -0.03 0.00 -0.02 0.00 0.11 0.09 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.01 -0.08 -0.28 0.44 0.03 -0.01 -0.01 0.32 0.26 0.04 -0.10 -0.06 0.02 -0.02 -0.02 0.01 -0.04 -0.08 -0.08 0.03 0.01 0.03 -0.09 -0.11 0.12 0.17 -0.29 0.01 0.02 -0.16 -0.19 -0.04 -0.01 -0.02 0.03 -0.00 -0.01 -0.01 0.01 0.01 -0.04 -0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.12 -0.07 -0.24 0.03 -0.08 0.16 -0.04 0.02 0.00 -0.00 0.00 0.04 0.03 0.01 0.01 0.01 0.01 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.02 -0.06 0.10 -0.63 0.24 -0.01 -0.02 -0.23 0.57 0.04 0.05 -0.04 -0.03 0.11 -0.17 -0.02 -0.05 -0.11 0.06 0.03 -0.01 0.07 0.09 -0.09 0.05 -0.07 0.00 0.01 -0.07 -0.08 0.04 0.02 0.03 -0.08 0.03 0.00 -0.01 0.00 0.01 -0.08 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.11 0.12 -0.06 0.02 -0.05 -0.15 -0.01 -0.08 -0.00 0.01 -0.01 -0.04 -0.03 -0.01 0.00 -0.00 0.01 -0.05 -0.00 -0.00 0.01 0.00 0.01 0.03 0.10 -0.20 -0.57 0.24 -0.04 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.06 0.10 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.12 0.08 0.09 0.05 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.15 -0.06 0.68 -0.01 0.00 -0.00 -0.33 -0.30 -0.48 0.00 0.00 -0.03 -0.07 -0.05 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.04 -0.05 -0.01 -0.00 -0.00 0.00 0.10 0.02 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.28 0.55 0.01 -0.02 0.14 0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.10 -0.03 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.69 -0.05 0.22 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.08 0.04 -0.48 0.51 0.14 0.03 -0.01 -0.01 0.03 -0.04 0.03 0.01 -0.06 -0.06 0.23 -0.22 -0.05 0.04 0.06 -0.03 -0.30 0.06 0.02 0.00 0.04 0.03 0.00 -0.01 -0.00 0.02 -0.02 0.01 0.04 0.04 0.02 -0.07 -0.05 -0.03 0.01 -0.00 -0.00 0.05 -0.07 -0.06 0.29 0.01 -0.03 -0.06 0.07 0.05 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.03 0.09 -0.36 -0.10 -0.01 0.05 0.10 0.13 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.08 -0.01 -0.04 0.00 -0.01 0.00 0.01 -0.12 0.07 0.01 -0.03 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.11 0.08 0.04 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.13 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.88 -0.35 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 0.11 0.34 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.05 0.03 -0.04 -0.05 0.09 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.07 -0.24 0.19 0.51 -0.01 0.01 -0.01 0.03 0.43 0.52 0.00 -0.01 -0.01 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.06 -0.05 0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.23 0.50 -0.45 -0.01 0.00 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.04 0.05 -0.26 0.11 -0.07 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.34 0.21 -0.48 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.02 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.58 -0.40 0.00 -0.07 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.02 0.05 0.00 -0.00 0.00 -0.03 0.04 0.03 -0.06 0.01 0.03 0.41 0.29 -0.48 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 -0.06 0.00 -0.00 -0.01 0.02 -0.09 0.06 0.07 -0.04 0.00 0.62 -0.15 -0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.07 0.07 -0.01 0.00 -0.00 0.11 -0.05 -0.00 -0.01 0.00 0.00 0.04 0.03 -0.05 -0.01 0.01 -0.00 0.10 -0.01 -0.00 -0.06 -0.03 -0.01 0.36 0.57 0.24 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.04 -0.02 -0.10 0.15 -0.59 0.38 -0.01 0.00 -0.00 -0.09 0.02 0.02 0.00 -0.00 0.00 -0.05 -0.05 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.02 0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.04 -0.02 0.66 -0.04 -0.00 0.01 0.00 0.00 -0.05 -0.08 -0.03 0.02 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.21 0.02 -0.50 -0.01 0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.01 -0.28 -0.49 -0.17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.18 -0.14 0.53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.10 0.05 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.28 0.19 0.13 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.06 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.04 0.01 -0.22 0.72 -0.30 0.00 0.00 -0.00 -0.39 -0.14 -0.15 -0.00 -0.01 0.01 0.07 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.07 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.39 0.40 -0.25 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.07 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.18 0.10 0.19 0.00 0.00 -0.00 0.64 -0.29 -0.10 -0.00 -0.00 -0.00 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.07 -0.13 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.27 -0.43 -0.49 -0.02 0.08 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.04 -0.16 0.13 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.56 0.18 -0.30 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.00 0.80 0.47 0.17 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.06 -0.02 0.03 0.08 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.30 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.06 0.03 0.46 0.24 0.13 -0.00 -0.00 -0.00 0.16 0.62 -0.54 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.28 -0.18 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.05 -0.03 0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.86 0.39 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.03 0.75 0.29 0.22 -0.00 0.00 0.00 -0.09 -0.42 0.34 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.68 0.73 0.05 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.00 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.19 0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 0.02 0.01 0.82 -0.47 -0.22 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.93 0.18 -0.14 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.04 -0.21 0.15 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 -0.36 -0.11 0.92 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.23 -0.40 0.51 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 -0.02 -0.47 0.54 -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.08 0.01 -0.01 -0.00 -0.00 0.00 0.07 0.26 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.02 0.25 -0.18 -0.00 -0.02 -0.01 -0.05 0.02 0.01 0.16 0.58 0.66 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.03 -0.02 -0.00 -0.00 0.00 -0.07 -0.23 -0.11 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.05 0.03 0.07 0.73 -0.52 0.00 0.02 0.01 0.05 -0.02 -0.01 -0.04 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.00 0.00 0.00 -0.00 0.22 0.78 0.37 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.14 -0.10 -0.00 -0.05 -0.03 -0.17 0.07 0.03 -0.07 -0.24 -0.27 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.27 -0.40 0.54 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 -0.04 0.46 -0.49 0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1119.50106 4727.90769 5173.01912 0.99997 0.00126 -0.00782 -0.0012 0.99997 0.00809 0.00783 -0.00808 0.99994 asymmetric 1 0.07737 0.01832 0.01674 1.61209 0.38172 0.34888 451068.0 24.80 37.35 42.14 66.19 70.76 103.62 140.78 157.53 204.70 224.86 234.15 251.42 339.74 390.53 394.17 426.82 438.36 456.91 460.53 531.43 552.15 559.33 582.64 622.76 667.97 682.01 720.20 744.89 755.05 854.20 871.77 1020.76 1039.02 1072.48 1173.44 1312.28 1335.60 1356.78 1450.57 1457.89 1680.86 1853.72 1858.80 2305.59 2309.86 2311.69 2386.39 2462.15 2496.68 2588.77 3097.25 3543.80 3629.31 3803.71 4976.18 5251.44 5288.26 5408.08 5418.38 5490.68 5491.30 5492.55 5527.97 0.171803 0.190480 0.191424 0.122846 -783.845062 -783.826385 -783.825440 -783.894018 119.528 62.826 144.334 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.682 117.750 56.865 71.231 1 0.593 1.986 6.930 2 0.593 1.985 6.117 3 0.593 1.984 5.877 4 0.595 1.979 4.982 5 0.595 1.978 4.850 6 0.598 1.967 4.097 7 0.603 1.951 3.497 8 0.606 1.942 3.278 9 0.616 1.911 2.773 10 0.620 1.896 2.594 11 0.623 1.888 2.518 12 0.627 1.874 2.384 13 0.655 1.785 1.832 14 0.675 1.726 1.587 15 0.676 1.721 1.571 16 0.690 1.680 1.436 17 0.696 1.665 1.391 18 0.704 1.640 1.323 19 0.706 1.635 1.310 20 0.742 1.535 1.082 21 0.753 1.505 1.024 22 0.757 1.494 1.005 23 0.770 1.459 0.945 24 0.794 1.399 0.849 25 0.822 1.329 0.754 26 0.831 1.308 0.726 27 0.856 1.249 0.657 28 0.873 1.211 0.615 29 0.880 1.195 0.599 30 0.951 1.045 0.461 31 0.965 1.019 0.440 0.312475e-56 -56.505185 -130.107997 0.329994e+23 22.518506 51.850776 0.180118e-70 -70.744442 -162.895098 1 0.120196e+02 1.079889 2.486536 2 0.797773e+01 0.901879 2.076654 3 0.706938e+01 0.849381 1.955773 4 0.449546e+01 0.652774 1.503069 5 0.420387e+01 0.623650 1.436006 6 0.286299e+01 0.456819 1.051865 7 0.209833e+01 0.321874 0.741143 8 0.187084e+01 0.272036 0.626386 9 0.142827e+01 0.154810 0.356463 10 0.129504e+01 0.112284 0.258543 11 0.124118e+01 0.093834 0.216062 12 0.115145e+01 0.061243 0.141018 13 0.831842e+00 -0.079959 -0.184112 14 0.711486e+00 -0.147834 -0.340399 15 0.704008e+00 -0.152422 -0.350965 16 0.642270e+00 -0.192282 -0.442746 17 0.622542e+00 -0.205831 -0.473944 18 0.592796e+00 -0.227095 -0.522906 19 0.587260e+00 -0.231169 -0.532287 20 0.493115e+00 -0.307052 -0.707013 21 0.469892e+00 -0.328002 -0.755251 22 0.462224e+00 -0.335147 -0.771705 23 0.438534e+00 -0.357997 -0.824318 24 0.401652e+00 -0.396150 -0.912169 25 0.365066e+00 -0.437628 -1.007676 26 0.354630e+00 -0.450224 -1.036680 27 0.328174e+00 -0.483896 -1.114212 28 0.312425e+00 -0.505254 -1.163391 29 0.306227e+00 -0.513956 -1.183428 30 0.253134e+00 -0.596650 -1.373838 31 0.244939e+00 -0.610942 -1.406746 0.190217e+09 8.279249 19.063676 1 0.125300e+02 1.097950 2.528123 2 0.849339e+01 0.929081 2.139288 3 0.758704e+01 0.880072 2.026442 4 0.502318e+01 0.700979 1.614064 5 0.473350e+01 0.675183 1.554665 6 0.340632e+01 0.532285 1.225632 7 0.265708e+01 0.424405 0.977228 8 0.243650e+01 0.386766 0.890562 9 0.201326e+01 0.303899 0.699754 10 0.188821e+01 0.276051 0.635630 11 0.183811e+01 0.264370 0.608735 12 0.175532e+01 0.244356 0.562651 13 0.147055e+01 0.167479 0.385634 14 0.136960e+01 0.136595 0.314522 15 0.136350e+01 0.134654 0.310053 16 0.131395e+01 0.118578 0.273036 17 0.129847e+01 0.113433 0.261189 18 0.127550e+01 0.105682 0.243341 19 0.127128e+01 0.104242 0.240025 20 0.120226e+01 0.079997 0.184199 21 0.118615e+01 0.074139 0.170711 22 0.118092e+01 0.072220 0.166293 23 0.116507e+01 0.066350 0.152777 24 0.114135e+01 0.057417 0.132208 25 0.111909e+01 0.048865 0.112517 26 0.111299e+01 0.046493 0.107054 27 0.109808e+01 0.040633 0.093562 28 0.108958e+01 0.037261 0.085796 29 0.108632e+01 0.035959 0.082799 30 0.106043e+01 0.025480 0.058670 31 0.105677e+01 0.023981 0.055219 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.187311e+07 6.272564 14.443113 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2245 3.3368 -2.7779 4.8785 30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920 54.9721 -17.4509 -37.5212 2.4333 -27.0899 2.0920 -206.5642 38.6615 -5.7782 8.9750 3.0491 -14.0589 7.9380 -15.4934 -10.0753 15.8863 -367.5651 -353.4934 -242.5663 117.7720 -531.3647 21.7654 16.7935 -53.3782 5.8868 -424.2856 -444.8312 -124.2833 -56.3990 -56.2219 -4.1984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0168644 1.495E-9 1.689E-5 0.1718027 0.1904797 -783.8263846 -783.8254405 -783.8940184 15.5762865,7.6271601,-23.2034466,-31.6983872,17.1203374,-1.5183087 C01 [X(B1F3H13O6)] -1.6100268 -1.0032275 0.2919065 2.5402118 -0.0580847 0.1042382 -0.0211476 2.2503907 -0.0296684 0.0158964 -0.0004218 2.2264088 -1.0606538 0.3958043 -0.1057525 0.4097075 -1.162403 0.0104309 -0.118941 0.0088682 -0.6165471 -1.1132226 -0.3214955 0.0920604 -0.3677025 -0.8979052 0.164906 0.1112525 0.1656063 -0.7064871 -0.6581582 0.0816758 0.087604 0.0996697 -0.7208254 -0.2104767 0.1450885 -0.2217109 -1.2414216 -1.566153 0.2666238 -0.2585906 0.2431219 -1.144372 -0.0812837 -0.2580131 -0.0564156 -0.8837039 0.9666155 -0.0610372 0.1959013 0.0066135 0.3758679 -0.0273202 0.2099674 -0.0703889 0.4914747 0.9975617 -0.6877536 -0.1931343 -0.724874 1.2515638 0.2343439 -0.2199969 0.239563 0.3953665 0.405231 -0.1226507 -0.0480722 -0.1550047 0.5996427 0.0806421 -0.0263691 0.0471329 0.4669658 0.372101 0.0563189 -0.0219174 0.0181305 0.3921698 0.0303894 -0.012171 0.0445368 0.421474 0.4026631 0.065146 0.031994 0.0339464 0.3788479 -0.0367409 0.0025407 -0.0138495 0.3930302 -0.9801199 0.2936485 -0.1807404 0.2878845 -1.0499819 -0.3419346 -0.1534023 -0.3348748 -1.0532904 0.4566995 -0.0350999 0.0502389 -0.0156522 0.4213012 -0.0502491 0.0341461 -0.057502 0.4383242 -1.098114 0.2033103 0.0820823 0.1982975 -1.4764521 -0.0265655 0.0938611 -0.032215 -0.6531097 0.9779721 -0.627557 -0.2878882 -0.5999798 0.9455857 0.2648042 -0.3124327 0.3055739 0.551324 0.6503669 0.1956331 0.466185 0.1981416 0.4977126 0.3728219 0.4534499 0.3901746 1.3196756 0.3731405 0.205857 -0.0229239 0.1583496 1.6465858 -0.2027131 -0.0148352 -0.2137783 0.4351326 -0.8819063 0.1872812 0.1752062 0.1745195 -0.896357 -0.1663335 0.199743 -0.1963035 -0.7922871 0.3731201 0.0157059 -0.0303233 0.0516536 0.3829409 0.0173952 -0.0501862 0.0093413 0.4262192 -0.7318012 0.0202974 -0.2189635 0.0257498 -0.8333091 -0.1629052 -0.2010428 -0.1733181 -1.1452954 0.3385345 -0.0513003 0.0002846 -0.005317 0.4125556 0.0205495 0.0000644 0.0164354 0.4273841 -0.8180693 -0.1481049 -0.0744322 -0.1267079 -1.191776 0.1542735 -0.0767388 0.1715293 -0.7447628 0.6847181 0.0790403 0.1027624 0.0781029 0.3793642 -0.0129869 0.1582245 -0.0232778 0.4586888 0.3692623 0.0467411 0.0541811 0.0324969 0.438853 -0.001379 0.0198945 -0.0047054 0.3854365 79.2118055|-4.0205284|81.3533401|2.127931|3.0021746|74.4095526 0.000058647 -0.000012985 -0.000023188 -0.000001263 0.000009421 0.000027707 -0.000024800 -0.000019434 0.000004072 -0.000010588 0.000003156 0.000017926 -0.000015319 -0.000019547 0.000002914 0.000000697 0.000011382 -0.000003169 -0.000020562 -0.000004493 -0.000007136 0.000000268 0.000006363 -0.000002373 0.000020639 0.000016967 0.000021474 -0.000003391 0.000023784 -0.000021134 -0.000004970 -0.000030877 0.000007954 -0.000009595 -0.000027329 -0.000010664 0.000013451 0.000022432 0.000010708 0.000015099 0.000027287 0.000012205 -0.000021406 -0.000019309 -0.000022077 0.000006909 -0.000016636 0.000000786 0.000013642 0.000010945 0.000017109 0.000013818 0.000022168 0.000013162 -0.000007976 -0.000005872 -0.000021917 -0.000008295 0.000000544 -0.000015155 -0.000015022 0.000020043 -0.000004855 0.000001861 0.000010852 -0.000012518 -0.000001842 -0.000028860 0.000008169 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF86 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 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3081962844 23 23 23 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) -0.0204073151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433565 0.000000 1.424306 2.307493 0.000000 1.412699 2.309859 2.304991 0.000000 1.446387 2.367170 2.384628 2.327708 0.000000 2.717989 1.717804 3.062737 3.033445 3.980374 0.000000 2.483273 3.698903 3.086701 2.800888 1.442078 5.179034 0.000000 2.933152 4.152591 3.301361 1.911285 3.289403 4.832586 2.819121 0.000000 6.008261 4.735532 6.167786 6.419631 7.086280 3.407591 8.423725 8.209782 0.000000 4.081761 4.309958 3.305704 3.919904 5.443030 3.464141 6.001670 4.567227 5.677484 0.000000 3.398140 4.684997 3.852849 3.425060 2.492502 6.078779 1.054080 2.810965 9.387650 6.531624 0.000000 3.896998 5.213221 4.048798 4.107397 2.993270 6.604701 1.647900 3.421576 9.875326 6.783821 0.970646 0.000000 3.516162 2.681230 3.611638 3.645227 4.863483 0.985727 5.982327 5.288347 3.028964 3.043910 6.828421 7.329727 0.000000 4.275793 3.244126 4.303553 4.589084 5.539552 1.639305 6.756748 6.280266 2.072189 3.701042 7.655986 8.121409 1.028195 0.000000 3.390701 4.751108 3.772033 3.042622 2.896466 5.928523 1.663424 1.935282 9.317673 6.006314 1.035648 1.630407 6.577484 7.480980 0.000000 3.436718 2.963816 3.149683 3.572136 4.853687 1.603639 5.840659 4.990577 3.750060 2.067631 6.622042 7.025494 1.033767 1.693707 6.308351 0.000000 5.560498 4.396035 5.525119 6.036454 6.705229 3.016818 8.007814 7.766332 0.967280 4.918437 8.957102 9.378037 2.550786 1.522601 8.868338 3.071609 0.000000 6.248525 5.187815 6.070746 6.645277 7.465912 3.701569 8.716145 8.276538 1.537129 4.957616 9.631503 10.024382 3.041623 2.080561 9.478814 3.368094 0.967255 0.000000 3.686858 4.986215 3.977197 2.817811 3.749208 5.777694 2.902429 0.973237 9.166981 5.344463 2.531624 3.051933 6.249503 7.235074 1.506552 5.918443 8.712596 9.222510 0.000000 4.137166 5.473249 4.100747 3.362355 4.325880 6.132886 3.479050 1.545648 9.488215 5.131363 3.063893 3.325115 6.505952 7.485189 2.069701 6.030706 8.956347 9.389577 0.966996 0.000000 3.648086 3.702264 2.806112 3.805129 5.006627 2.878124 5.739960 4.759873 5.058076 0.966828 6.390774 6.622615 2.538775 3.088602 6.008554 1.512024 4.247920 4.375264 5.572887 5.451923 0.000000 2.868797 3.187201 1.869462 3.169307 4.151819 2.841102 4.826266 4.082935 5.497331 1.546122 5.476310 5.673216 2.838079 3.494321 5.148005 1.951136 4.720323 5.005202 4.858263 4.762520 0.974564 0.000000 2.028053 2.607019 2.639319 3.187725 0.965972 4.270799 2.011944 4.186108 7.114366 5.866978 3.023211 3.297527 5.175248 5.711282 3.612106 5.170163 6.717060 7.503672 4.600536 5.100335 5.305338 4.445613 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5599,-.6274,-.0765;-.656,-1.311,.2542;.3059,.1767,-1.2243;.9056,.2185,1.0009;1.6317,-1.5739,-.2946;-2.0468,-.3856,.6542;2.9859,-1.0814,-.351;2.4552,1.3373,.9965;-5.3571,-1.1793,.8089;-1.5702,2.8191,-.5718;3.9507,-.6604,-.2975;4.2909,-.5388,-1.1984;-2.728,.3229,.7296;-3.6436,-.065,.4679;3.8225,.271,.1369;-2.4371,1.0494,.0542;-4.9982,-.6461,.086;-5.6516,.051,-.0642;3.4051,1.5137,.8792;3.4566,2.3,.3186;-1.8304,1.9787,-.9727;-.9968,1.5166,-1.1763;1.4453,-2.1945,-1.011; 1.6120942 0.3817209 0.3488758 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= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016864352047 -784.016864352 1 7.814090230956e+02 -3.170795974234e+03 9.430705410429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT52.900S Wed Jun 28 15:03:06 2023 -24.65835 -24.65507 -24.65300 -19.19630 -19.19336 -19.15670 -19.15297 -19.15141 -19.13860 -6.86845 -1.21039 -1.16826 -1.16473 -1.09766 -1.09628 -1.04352 -1.03989 -1.03683 -1.02431 -0.60063 -0.59698 -0.59117 -0.58169 -0.58129 -0.55822 -0.55536 -0.55368 -0.53810 -0.51317 -0.50639 -0.45529 -0.44668 -0.43724 -0.42710 -0.42545 -0.42230 -0.41609 -0.40302 -0.40034 -0.39803 -0.38202 -0.37665 -0.35793 -0.35025 -0.34790 -0.33857 -0.00962 0.01016 0.01962 0.03330 0.04279 0.06806 0.08168 0.09809 0.10757 0.11225 0.12070 0.12731 0.13134 0.14142 0.14413 0.14958 0.15607 0.15752 0.16581 0.16944 0.17285 0.18255 0.18388 0.18718 0.19403 0.20432 0.20719 0.21757 0.22275 0.22881 0.23822 0.25129 0.25406 0.26134 0.26184 0.26811 0.26980 0.28221 0.28883 0.29939 0.30216 0.30750 0.31727 0.33006 0.33413 0.34096 0.34808 0.35838 0.38361 0.40064 0.40675 0.43875 0.45710 0.46677 0.47656 0.48162 0.48569 0.49356 0.50262 0.50543 0.51492 0.51827 0.52317 0.52635 0.54069 0.54804 0.57514 0.59973 0.60963 0.64012 0.64571 0.65652 0.67476 0.74877 0.88063 0.89779 0.91145 0.92366 0.93563 0.94696 0.95370 0.96611 0.98177 0.98933 1.00583 1.01281 1.02765 1.04000 1.05059 1.05884 1.07904 1.08683 1.09436 1.15477 1.17642 1.18005 1.19301 1.22853 1.25418 1.26182 1.26864 1.27958 1.29616 1.30103 1.34366 1.35072 1.35766 1.36610 1.37415 1.38252 1.38699 1.40481 1.42252 1.44246 1.44566 1.44974 1.45355 1.46793 1.47993 1.49369 1.53052 1.55854 1.58416 1.59315 1.59854 1.61732 1.61994 1.64493 1.67829 1.69116 1.73760 1.76194 1.79762 1.82391 1.85370 1.88225 1.91372 1.93079 1.96204 1.97871 1.99288 2.00438 2.01178 2.04836 2.04947 2.09650 2.11143 2.17025 2.18444 2.23024 2.24175 2.25907 2.29437 2.35477 2.37768 2.40754 2.44279 2.55518 2.56065 2.59662 2.61664 2.62121 2.64383 2.67175 2.69030 2.71268 2.77081 2.78048 2.78487 2.80210 3.09533 3.09832 3.11581 3.12515 3.13370 3.14939 3.18073 3.18561 3.22043 3.25073 3.25356 3.27606 3.28121 3.28892 3.31696 3.32277 3.47122 3.50026 3.50784 3.65120 3.65697 3.71052 3.76731 3.77214 3.79602 3.80375 3.81622 3.82093 3.82424 3.83838 3.85321 3.86014 3.86660 3.87410 3.89048 3.90109 3.91269 3.94531 3.95642 4.08291 4.20903 4.22237 4.35603 4.64130 4.64712 4.94445 4.95208 4.96013 4.99900 5.08923 5.10114 5.26225 5.33377 5.34824 5.36790 5.52009 5.57844 5.59161 5.60436 5.65133 5.67306 5.75383 5.77130 6.28605 6.31489 6.36095 6.40768 6.44175 6.49179 6.57975 6.59062 6.63841 14.52701 49.82265 49.83821 49.86462 49.87863 49.89241 49.93111 66.82045 66.82789 66.83959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.006709 -0.458948 -0.448096 -0.458199 -0.799461 0.373480 0.583548 0.335692 0.343592 0.336965 -0.603790 0.370518 -0.617822 0.567845 0.529264 0.517339 -0.647733 0.343623 -0.630817 0.331399 -0.656613 0.349951 0.331554 1.00000 -2.2245 3.3368 -2.7779 4.8785 30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920 54.9721 -17.4508 -37.5212 2.4333 -27.0899 2.0920 -206.5642 38.6615 -5.7782 8.9750 3.0491 -14.0589 7.9380 -15.4934 -10.0753 15.8863 -367.5655 -353.4934 -242.5663 117.7720 -531.3647 21.7654 16.7935 -53.3782 5.8868 -424.2857 -444.8313 -124.2833 -56.3990 -56.2219 -4.1985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF86 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168644 RMSD=1.411e-09 Dipole=-1.6100266,-1.0032273,0.2919065 Quadrupole=15.5762844,7.6271614,-23.2034458,-31.6983863,17.1203361,-1.5183077 PG=C01 [X(B1F3H13O6)] 0 0.7728825076 0.2984931859 0.3539390211 0 0.1157812102 1.5701456567 0.4328550718 0 -0.0892651589 -0.6713032863 0.9411725388 0 0.957854177 -0.0264821296 -1.008373765 0 2.0635137349 0.3523994668 1.0046312451 0 -1.3946668393 1.7751863148 -0.3592025185 0 2.9928974962 -0.7278926581 0.7837183045 0 1.7877748882 -1.6455606912 -1.593887053 0 -3.8458466435 4.1208620377 -0.0410830271 0 -2.7226813851 -1.373004508 -0.9297666178 0 3.6468475323 -1.5079730581 0.5100249172 0 3.6618911081 -2.1691600852 1.2204890167 0 -2.278510082 1.6342008333 -0.7722415183 0 -2.956490925 2.2726910782 -0.3365145574 0 3.227265344 -1.9375590385 -0.3337596888 0 -2.5207721226 0.6515420982 -0.5616094913 0 -3.9549072728 3.2250892188 0.307237986 0 -4.8656439645 2.9787096373 0.0940753311 0 2.4960683612 -2.3130219466 -1.5963281048 0 2.0497134329 -3.1666085173 -1.5112451135 0 -2.6693662326 -0.7971715878 -0.1549571406 0 -1.7966014238 -0.9723944182 0.2417198294 0 2.0038695266 0.589105708 1.9392515894 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF86 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 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3081962844 23 23 23 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) -0.0204073151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433565 0.000000 1.424306 2.307493 0.000000 1.412699 2.309859 2.304991 0.000000 1.446387 2.367170 2.384628 2.327708 0.000000 2.717989 1.717804 3.062737 3.033445 3.980374 0.000000 2.483273 3.698903 3.086701 2.800888 1.442078 5.179034 0.000000 2.933152 4.152591 3.301361 1.911285 3.289403 4.832586 2.819121 0.000000 6.008261 4.735532 6.167786 6.419631 7.086280 3.407591 8.423725 8.209782 0.000000 4.081761 4.309958 3.305704 3.919904 5.443030 3.464141 6.001670 4.567227 5.677484 0.000000 3.398140 4.684997 3.852849 3.425060 2.492502 6.078779 1.054080 2.810965 9.387650 6.531624 0.000000 3.896998 5.213221 4.048798 4.107397 2.993270 6.604701 1.647900 3.421576 9.875326 6.783821 0.970646 0.000000 3.516162 2.681230 3.611638 3.645227 4.863483 0.985727 5.982327 5.288347 3.028964 3.043910 6.828421 7.329727 0.000000 4.275793 3.244126 4.303553 4.589084 5.539552 1.639305 6.756748 6.280266 2.072189 3.701042 7.655986 8.121409 1.028195 0.000000 3.390701 4.751108 3.772033 3.042622 2.896466 5.928523 1.663424 1.935282 9.317673 6.006314 1.035648 1.630407 6.577484 7.480980 0.000000 3.436718 2.963816 3.149683 3.572136 4.853687 1.603639 5.840659 4.990577 3.750060 2.067631 6.622042 7.025494 1.033767 1.693707 6.308351 0.000000 5.560498 4.396035 5.525119 6.036454 6.705229 3.016818 8.007814 7.766332 0.967280 4.918437 8.957102 9.378037 2.550786 1.522601 8.868338 3.071609 0.000000 6.248525 5.187815 6.070746 6.645277 7.465912 3.701569 8.716145 8.276538 1.537129 4.957616 9.631503 10.024382 3.041623 2.080561 9.478814 3.368094 0.967255 0.000000 3.686858 4.986215 3.977197 2.817811 3.749208 5.777694 2.902429 0.973237 9.166981 5.344463 2.531624 3.051933 6.249503 7.235074 1.506552 5.918443 8.712596 9.222510 0.000000 4.137166 5.473249 4.100747 3.362355 4.325880 6.132886 3.479050 1.545648 9.488215 5.131363 3.063893 3.325115 6.505952 7.485189 2.069701 6.030706 8.956347 9.389577 0.966996 0.000000 3.648086 3.702264 2.806112 3.805129 5.006627 2.878124 5.739960 4.759873 5.058076 0.966828 6.390774 6.622615 2.538775 3.088602 6.008554 1.512024 4.247920 4.375264 5.572887 5.451923 0.000000 2.868797 3.187201 1.869462 3.169307 4.151819 2.841102 4.826266 4.082935 5.497331 1.546122 5.476310 5.673216 2.838079 3.494321 5.148005 1.951136 4.720323 5.005202 4.858263 4.762520 0.974564 0.000000 2.028053 2.607019 2.639319 3.187725 0.965972 4.270799 2.011944 4.186108 7.114366 5.866978 3.023211 3.297527 5.175248 5.711282 3.612106 5.170163 6.717060 7.503672 4.600536 5.100335 5.305338 4.445613 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5599,-.6274,-.0765;-.656,-1.311,.2542;.3059,.1767,-1.2243;.9056,.2185,1.0009;1.6317,-1.5739,-.2946;-2.0468,-.3856,.6542;2.9859,-1.0814,-.351;2.4552,1.3373,.9965;-5.3571,-1.1793,.8089;-1.5702,2.8191,-.5718;3.9507,-.6604,-.2975;4.2909,-.5388,-1.1984;-2.728,.3229,.7296;-3.6436,-.065,.4679;3.8225,.271,.1369;-2.4371,1.0494,.0542;-4.9982,-.6461,.086;-5.6516,.051,-.0642;3.4051,1.5137,.8792;3.4566,2.3,.3186;-1.8304,1.9787,-.9727;-.9968,1.5166,-1.1763;1.4453,-2.1945,-1.011; 1.6120942 0.3817209 0.3488758 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= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016864352047 -784.016864352 1 7.814090230956e+02 -3.170795974234e+03 9.430705410429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT939.400S Wed Jun 28 15:05:19 2023 -24.65835 -24.65507 -24.65300 -19.19630 -19.19336 -19.15670 -19.15297 -19.15141 -19.13860 -6.86845 -1.21039 -1.16826 -1.16473 -1.09766 -1.09628 -1.04352 -1.03989 -1.03683 -1.02431 -0.60063 -0.59698 -0.59117 -0.58169 -0.58129 -0.55822 -0.55536 -0.55368 -0.53810 -0.51317 -0.50639 -0.45529 -0.44668 -0.43724 -0.42710 -0.42545 -0.42230 -0.41609 -0.40302 -0.40034 -0.39803 -0.38202 -0.37665 -0.35793 -0.35025 -0.34790 -0.33857 -0.00962 0.01016 0.01962 0.03330 0.04279 0.06806 0.08168 0.09809 0.10757 0.11225 0.12070 0.12731 0.13134 0.14142 0.14413 0.14958 0.15607 0.15752 0.16581 0.16944 0.17285 0.18255 0.18388 0.18718 0.19403 0.20432 0.20719 0.21757 0.22275 0.22881 0.23822 0.25129 0.25406 0.26134 0.26184 0.26811 0.26980 0.28221 0.28883 0.29939 0.30216 0.30750 0.31727 0.33006 0.33413 0.34096 0.34808 0.35838 0.38361 0.40064 0.40675 0.43875 0.45710 0.46677 0.47656 0.48162 0.48569 0.49356 0.50262 0.50543 0.51492 0.51827 0.52317 0.52635 0.54069 0.54804 0.57514 0.59973 0.60963 0.64012 0.64571 0.65652 0.67476 0.74877 0.88063 0.89779 0.91145 0.92366 0.93563 0.94696 0.95370 0.96611 0.98177 0.98933 1.00583 1.01281 1.02765 1.04000 1.05059 1.05884 1.07904 1.08683 1.09436 1.15477 1.17642 1.18005 1.19301 1.22853 1.25418 1.26182 1.26864 1.27958 1.29616 1.30103 1.34366 1.35072 1.35766 1.36610 1.37415 1.38252 1.38699 1.40481 1.42252 1.44246 1.44566 1.44974 1.45355 1.46793 1.47993 1.49369 1.53052 1.55854 1.58416 1.59315 1.59854 1.61732 1.61994 1.64493 1.67829 1.69116 1.73760 1.76194 1.79762 1.82391 1.85370 1.88225 1.91372 1.93079 1.96204 1.97871 1.99288 2.00438 2.01178 2.04836 2.04947 2.09650 2.11143 2.17025 2.18444 2.23024 2.24175 2.25907 2.29437 2.35477 2.37768 2.40754 2.44279 2.55518 2.56065 2.59662 2.61664 2.62121 2.64383 2.67175 2.69030 2.71268 2.77081 2.78048 2.78487 2.80210 3.09533 3.09832 3.11581 3.12515 3.13370 3.14939 3.18073 3.18561 3.22043 3.25073 3.25356 3.27606 3.28121 3.28892 3.31696 3.32277 3.47122 3.50026 3.50784 3.65120 3.65697 3.71052 3.76731 3.77214 3.79602 3.80375 3.81622 3.82093 3.82424 3.83838 3.85321 3.86014 3.86660 3.87410 3.89048 3.90109 3.91269 3.94531 3.95642 4.08291 4.20903 4.22237 4.35603 4.64130 4.64712 4.94445 4.95208 4.96013 4.99900 5.08923 5.10114 5.26225 5.33377 5.34824 5.36790 5.52009 5.57844 5.59161 5.60436 5.65133 5.67306 5.75383 5.77130 6.28605 6.31489 6.36095 6.40768 6.44175 6.49179 6.57975 6.59062 6.63841 14.52701 49.82265 49.83821 49.86462 49.87863 49.89241 49.93111 66.82045 66.82789 66.83959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.006709 -0.458948 -0.448096 -0.458199 -0.799461 0.373480 0.583548 0.335692 0.343592 0.336965 -0.603790 0.370518 -0.617822 0.567845 0.529264 0.517339 -0.647733 0.343623 -0.630817 0.331399 -0.656613 0.349951 0.331554 1.00000 -2.2245 3.3368 -2.7779 4.8785 30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920 54.9721 -17.4508 -37.5212 2.4333 -27.0899 2.0920 -206.5642 38.6615 -5.7782 8.9750 3.0491 -14.0589 7.9380 -15.4934 -10.0753 15.8863 -367.5655 -353.4934 -242.5663 117.7720 -531.3647 21.7654 16.7935 -53.3782 5.8868 -424.2857 -444.8313 -124.2833 -56.3990 -56.2219 -4.1985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF86 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168644 RMSD=1.411e-09 Dipole=-1.6100266,-1.0032273,0.2919065 Quadrupole=15.5762844,7.6271614,-23.2034458,-31.6983863,17.1203361,-1.5183077 PG=C01 [X(B1F3H13O6)] 0 0.7728825076 0.2984931859 0.3539390211 0 0.1157812102 1.5701456567 0.4328550718 0 -0.0892651589 -0.6713032863 0.9411725388 0 0.957854177 -0.0264821296 -1.008373765 0 2.0635137349 0.3523994668 1.0046312451 0 -1.3946668393 1.7751863148 -0.3592025185 0 2.9928974962 -0.7278926581 0.7837183045 0 1.7877748882 -1.6455606912 -1.593887053 0 -3.8458466435 4.1208620377 -0.0410830271 0 -2.7226813851 -1.373004508 -0.9297666178 0 3.6468475323 -1.5079730581 0.5100249172 0 3.6618911081 -2.1691600852 1.2204890167 0 -2.278510082 1.6342008333 -0.7722415183 0 -2.956490925 2.2726910782 -0.3365145574 0 3.227265344 -1.9375590385 -0.3337596888 0 -2.5207721226 0.6515420982 -0.5616094913 0 -3.9549072728 3.2250892188 0.307237986 0 -4.8656439645 2.9787096373 0.0940753311 0 2.4960683612 -2.3130219466 -1.5963281048 0 2.0497134329 -3.1666085173 -1.5112451135 0 -2.6693662326 -0.7971715878 -0.1549571406 0 -1.7966014238 -0.9723944182 0.2417198294 0 2.0038695266 0.589105708 1.9392515894 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.7729,.2985,.3539;.1158,1.5701,.4329;-.0893,-.6713,.9412;.9579,-.0265,-1.0084;2.0635,.3524,1.0046;-1.3947,1.7752,-.3592;2.9929,-.7279,.7837;1.7878,-1.6456,-1.5939;-3.8458,4.1209,-.0411;-2.7227,-1.373,-.9298;3.6468,-1.508,.51;3.6619,-2.1692,1.2205;-2.2785,1.6342,-.7722;-2.9565,2.2727,-.3365;3.2273,-1.9376,-.3338;-2.5208,.6515,-.5616;-3.9549,3.2251,.3072;-4.8656,2.9787,.0941;2.4961,-2.313,-1.5963;2.0497,-3.1666,-1.5112;-2.6694,-.7972,-.155;-1.7966,-.9724,.2417;2.0039,.5891,1.9393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF86 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 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 662.3081962844 23 23 23 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) -0.0204073151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433565 0.000000 1.424306 2.307493 0.000000 1.412699 2.309859 2.304991 0.000000 1.446387 2.367170 2.384628 2.327708 0.000000 2.717989 1.717804 3.062737 3.033445 3.980374 0.000000 2.483273 3.698903 3.086701 2.800888 1.442078 5.179034 0.000000 2.933152 4.152591 3.301361 1.911285 3.289403 4.832586 2.819121 0.000000 6.008261 4.735532 6.167786 6.419631 7.086280 3.407591 8.423725 8.209782 0.000000 4.081761 4.309958 3.305704 3.919904 5.443030 3.464141 6.001670 4.567227 5.677484 0.000000 3.398140 4.684997 3.852849 3.425060 2.492502 6.078779 1.054080 2.810965 9.387650 6.531624 0.000000 3.896998 5.213221 4.048798 4.107397 2.993270 6.604701 1.647900 3.421576 9.875326 6.783821 0.970646 0.000000 3.516162 2.681230 3.611638 3.645227 4.863483 0.985727 5.982327 5.288347 3.028964 3.043910 6.828421 7.329727 0.000000 4.275793 3.244126 4.303553 4.589084 5.539552 1.639305 6.756748 6.280266 2.072189 3.701042 7.655986 8.121409 1.028195 0.000000 3.390701 4.751108 3.772033 3.042622 2.896466 5.928523 1.663424 1.935282 9.317673 6.006314 1.035648 1.630407 6.577484 7.480980 0.000000 3.436718 2.963816 3.149683 3.572136 4.853687 1.603639 5.840659 4.990577 3.750060 2.067631 6.622042 7.025494 1.033767 1.693707 6.308351 0.000000 5.560498 4.396035 5.525119 6.036454 6.705229 3.016818 8.007814 7.766332 0.967280 4.918437 8.957102 9.378037 2.550786 1.522601 8.868338 3.071609 0.000000 6.248525 5.187815 6.070746 6.645277 7.465912 3.701569 8.716145 8.276538 1.537129 4.957616 9.631503 10.024382 3.041623 2.080561 9.478814 3.368094 0.967255 0.000000 3.686858 4.986215 3.977197 2.817811 3.749208 5.777694 2.902429 0.973237 9.166981 5.344463 2.531624 3.051933 6.249503 7.235074 1.506552 5.918443 8.712596 9.222510 0.000000 4.137166 5.473249 4.100747 3.362355 4.325880 6.132886 3.479050 1.545648 9.488215 5.131363 3.063893 3.325115 6.505952 7.485189 2.069701 6.030706 8.956347 9.389577 0.966996 0.000000 3.648086 3.702264 2.806112 3.805129 5.006627 2.878124 5.739960 4.759873 5.058076 0.966828 6.390774 6.622615 2.538775 3.088602 6.008554 1.512024 4.247920 4.375264 5.572887 5.451923 0.000000 2.868797 3.187201 1.869462 3.169307 4.151819 2.841102 4.826266 4.082935 5.497331 1.546122 5.476310 5.673216 2.838079 3.494321 5.148005 1.951136 4.720323 5.005202 4.858263 4.762520 0.974564 0.000000 2.028053 2.607019 2.639319 3.187725 0.965972 4.270799 2.011944 4.186108 7.114366 5.866978 3.023211 3.297527 5.175248 5.711282 3.612106 5.170163 6.717060 7.503672 4.600536 5.100335 5.305338 4.445613 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5599,-.6274,-.0765;-.656,-1.311,.2542;.3059,.1767,-1.2243;.9056,.2185,1.0009;1.6317,-1.5739,-.2946;-2.0468,-.3856,.6542;2.9859,-1.0814,-.351;2.4552,1.3373,.9965;-5.3571,-1.1793,.8089;-1.5702,2.8191,-.5718;3.9507,-.6604,-.2975;4.2909,-.5388,-1.1984;-2.728,.3229,.7296;-3.6436,-.065,.4679;3.8225,.271,.1369;-2.4371,1.0494,.0542;-4.9982,-.6461,.086;-5.6516,.051,-.0642;3.4051,1.5137,.8792;3.4566,2.3,.3186;-1.8304,1.9787,-.9727;-.9968,1.5166,-1.1763;1.4453,-2.1945,-1.011; 1.6120942 0.3817209 0.3488758 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= 507 RedAO= T EigKep= 6.56D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021786542408 -784.055323525529 -0.033536983120 -784.055472166459 -0.000148640931 -784.055621014581 -0.000148848121 -784.055628590614 -0.000007576033 -784.055629391700 -0.000000801086 -784.055629412328 -0.000000020628 -784.055629420200 -0.000000007872 -784.055629420243 -0.000000000044 -784.055629420 9 7.812957725708e+02 -3.170995869090e+03 9.433449213558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT952.100S Wed Jun 28 15:07:19 2023 -24.65658 -24.65311 -24.65106 -19.19574 -19.19274 -19.15640 -19.15267 -19.15110 -19.13691 -6.85830 -1.20667 -1.16532 -1.16177 -1.09651 -1.09518 -1.04245 -1.03864 -1.03560 -1.02177 -0.59866 -0.59545 -0.58952 -0.58051 -0.57918 -0.55673 -0.55419 -0.55211 -0.53514 -0.51028 -0.50340 -0.45471 -0.44574 -0.43660 -0.42643 -0.42457 -0.42221 -0.41555 -0.40278 -0.40003 -0.39716 -0.38127 -0.37558 -0.35820 -0.35039 -0.34804 -0.33806 -0.01039 0.00983 0.01886 0.03233 0.04153 0.06669 0.07932 0.09598 0.10460 0.10805 0.11764 0.12339 0.12914 0.13915 0.14182 0.14692 0.15192 0.15399 0.16178 0.16720 0.17154 0.17655 0.18130 0.18246 0.19191 0.19893 0.20252 0.21162 0.21847 0.22214 0.22934 0.24375 0.24457 0.24676 0.25668 0.26284 0.26554 0.27702 0.28407 0.28560 0.29352 0.30242 0.30310 0.30992 0.31747 0.33547 0.34364 0.34798 0.37316 0.38470 0.38966 0.39674 0.41612 0.41973 0.43219 0.44811 0.46141 0.46438 0.46897 0.48200 0.48895 0.49054 0.49592 0.50516 0.50995 0.51487 0.52774 0.53446 0.54683 0.55625 0.56308 0.58562 0.59584 0.60133 0.61928 0.62247 0.63121 0.63944 0.64604 0.67136 0.67575 0.68352 0.69500 0.71457 0.71812 0.74066 0.75650 0.77169 0.78481 0.79451 0.80633 0.80869 0.82065 0.82667 0.83460 0.84476 0.84709 0.86482 0.87762 0.89883 0.90926 0.91300 0.92725 0.94328 0.94928 0.96175 0.97590 0.98251 0.98548 0.99126 0.99927 1.01298 1.01890 1.02467 1.02906 1.04607 1.05994 1.06988 1.08125 1.09148 1.09941 1.10490 1.10670 1.12568 1.13353 1.15293 1.16031 1.16699 1.17189 1.18625 1.19697 1.20395 1.21696 1.22801 1.24128 1.26181 1.26506 1.27660 1.28792 1.29159 1.30045 1.31027 1.33087 1.33584 1.33678 1.35046 1.35237 1.36687 1.37016 1.38713 1.39248 1.41197 1.41470 1.42935 1.43257 1.45677 1.46821 1.48076 1.49554 1.50674 1.51307 1.52138 1.52768 1.55869 1.56508 1.57387 1.58427 1.59111 1.61263 1.61490 1.63752 1.63852 1.64514 1.65694 1.66839 1.67905 1.70421 1.71495 1.73099 1.73470 1.76165 1.79064 1.80488 1.82774 1.84724 1.86279 1.89513 1.94377 1.95245 1.97206 1.97368 2.01957 2.02990 2.08820 2.15884 2.20044 2.20968 2.23775 2.25604 2.27050 2.28336 2.33043 2.34455 2.44120 2.50579 2.53145 2.58959 2.65468 2.68158 2.68848 2.69897 2.73230 2.74692 2.74841 2.76818 2.78242 2.79648 2.82911 2.83895 2.88826 2.92096 2.94391 2.98788 3.00104 3.03263 3.11128 3.12138 3.13231 3.14545 3.16018 3.19935 3.21201 3.24327 3.25704 3.27263 3.28211 3.28934 3.31078 3.32698 3.34567 3.36800 3.37492 3.39105 3.39720 3.41655 3.43602 3.44663 3.46449 3.47055 3.49340 3.50457 3.52294 3.53727 3.55895 3.58407 3.65826 3.70078 3.70302 3.73900 3.85302 3.90027 3.90644 3.92502 3.95572 3.97600 4.01154 4.01700 4.02563 4.03734 4.05161 4.07870 4.11596 4.13717 4.13960 4.15618 4.21208 4.22670 4.28814 4.30002 4.32622 4.32801 4.36959 4.42699 4.53990 4.54261 4.59222 4.59959 4.62756 4.65195 4.66063 4.67265 4.68894 4.70917 4.73769 4.73956 4.74976 4.75786 4.78234 4.80209 4.82477 4.84002 4.84751 4.87755 4.89936 4.92020 4.92990 4.94994 4.96256 4.97465 4.98462 5.01985 5.03496 5.05583 5.06592 5.08001 5.08535 5.09866 5.11780 5.12772 5.14504 5.14959 5.15670 5.17569 5.19462 5.21622 5.22179 5.24568 5.25748 5.27418 5.27982 5.29327 5.30311 5.35701 5.38912 5.39455 5.40259 5.41291 5.42495 5.44322 5.45379 5.48492 5.49391 5.49676 5.57130 5.57686 5.58471 5.60760 5.60989 5.62136 5.62939 5.66181 5.67512 5.71224 5.71659 5.73521 5.74033 5.75520 5.83351 5.83830 5.89257 5.92961 5.95172 6.14762 6.39819 6.43995 6.46314 6.52613 6.53935 6.57548 6.64378 6.64705 6.64964 6.65382 6.68466 6.69362 6.70161 6.70548 6.73545 6.75745 6.77845 6.78718 6.81960 6.85684 6.88282 6.93129 6.93926 6.96847 6.97577 6.98583 7.00176 7.00659 7.03259 7.06008 7.08441 7.10089 7.13731 7.14781 7.20688 7.31488 7.35093 7.37765 7.43553 7.46428 7.66398 8.05107 8.05787 14.35495 14.36145 14.37435 14.37745 14.38296 14.38615 14.38964 14.39370 14.39456 14.41042 14.41628 14.42221 14.43587 14.44065 14.46244 14.47237 14.48193 14.54003 14.64118 14.66192 14.66312 14.67887 14.81172 14.81726 14.90657 14.92999 14.96907 15.04399 15.04587 15.04707 16.01926 19.33437 19.34045 19.35068 19.36241 19.39201 19.40044 19.40422 19.41679 19.45740 19.53435 19.54522 19.55722 19.56812 19.62014 19.64387 49.93432 49.95966 49.98919 50.02683 50.03305 50.16244 66.97066 67.05352 67.06242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.335979 -0.497862 -0.495406 -0.494370 -1.053880 0.417884 0.722364 0.387727 0.312990 0.302616 -0.695799 0.309288 -0.761768 0.662749 0.642342 0.646082 -0.635145 0.311742 -0.692526 0.295517 -0.733274 0.408380 0.304369 1.00000 -2.1741 3.2248 -2.6718 4.7186 31.0942 -41.7649 -61.4321 2.2486 -26.0235 2.0683 55.1284 -17.7306 -37.3978 2.2486 -26.0235 2.0683 -198.9703 37.8365 -5.5485 8.4620 2.9120 -13.5091 7.8050 -14.9808 -9.9009 16.0336 -368.0026 -353.9590 -240.5580 115.1985 -510.8656 20.7949 16.2219 -51.5559 6.0497 -419.4095 -439.6985 -123.5806 -54.6145 -54.0177 -4.0727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF86 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556294 RMSD=7.122e-09 Dipole=-1.5629569,-0.962443,0.2778665 Quadrupole=16.0727584,7.1124619,-23.1852203,-31.5452681,16.5156291,-1.3299443 PG=C01 [X(B1F3H13O6)] 0 0.7728825076 0.2984931859 0.3539390211 0 0.1157812102 1.5701456567 0.4328550718 0 -0.0892651589 -0.6713032863 0.9411725388 0 0.957854177 -0.0264821296 -1.008373765 0 2.0635137349 0.3523994668 1.0046312451 0 -1.3946668393 1.7751863148 -0.3592025185 0 2.9928974962 -0.7278926581 0.7837183045 0 1.7877748882 -1.6455606912 -1.593887053 0 -3.8458466435 4.1208620377 -0.0410830271 0 -2.7226813851 -1.373004508 -0.9297666178 0 3.6468475323 -1.5079730581 0.5100249172 0 3.6618911081 -2.1691600852 1.2204890167 0 -2.278510082 1.6342008333 -0.7722415183 0 -2.956490925 2.2726910782 -0.3365145574 0 3.227265344 -1.9375590385 -0.3337596888 0 -2.5207721226 0.6515420982 -0.5616094913 0 -3.9549072728 3.2250892188 0.307237986 0 -4.8656439645 2.9787096373 0.0940753311 0 2.4960683612 -2.3130219466 -1.5963281048 0 2.0497134329 -3.1666085173 -1.5112451135 0 -2.6693662326 -0.7971715878 -0.1549571406 0 -1.7966014238 -0.9723944182 0.2417198294 0 2.0038695266 0.589105708 1.9392515894