Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization acidity/ CONF21 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2488,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8898,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141463/Gau-21317.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141463/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 3 4 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 21 6 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.4215 1.4234 1.4103 1.4268 1.9801 2.0443 2.1818 0.9614 0.9633 0.9651 1.7932 0.9814 0.9817 0.9626 1.7877 1.7825 0.9627 0.9821 1.7815 0.9811 0.9605 0.9641 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 1 3 11 11 14 11 11 13 8 8 9 7 9 9 15 4 1 1 1 1 1 1 2 3 4 5 8 10 10 10 12 12 12 16 16 16 18 20 20 20 21 3 4 5 4 5 5 7 8 21 6 16 14 17 17 13 15 15 9 17 17 19 15 21 21 20 106.4619 108.069 112.5805 108.1405 113.1027 108.2961 117.9475 121.5855 113.7214 112.4055 161.5072 103.9178 96.6016 99.2253 97.7915 96.4104 103.5426 95.4102 103.3567 96.437 103.616 96.3194 103.3473 99.9185 158.3422 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 16 10 12 10 2 16 10 12 10 7 9 11 15 17 7 9 11 15 17 18 20 12 20 16 18 20 12 20 16 8 1 1 1 1 8 1 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.2821 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 172.4779 173.3673 174.3855 171.9438 178.3497 174.9324 183.3031 184.986 175.8144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 3 3 14 14 17 17 11 11 14 14 11 11 13 13 8 8 17 17 9 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 8 8 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 20 2 2 2 3 3 3 4 4 4 5 5 5 18 8 21 16 16 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 21 21 7 7 7 8 8 8 21 21 21 6 6 6 19 16 20 9 17 13 15 13 15 8 9 8 9 9 21 9 21 15 21 15 21 4 4 3.9362 119.9063 -120.5358 -178.9904 65.0875 -54.8407 178.3011 -66.829 56.0739 57.6888 -63.046 177.1149 -6.2478 16.6653 11.5329 -47.2304 50.715 2.7326 -101.4787 102.7434 -1.4679 -94.8426 1.0222 9.8403 105.7051 -1.6231 102.6135 -100.0785 4.1581 100.05 -0.4369 -3.6502 -104.1371 30.3137 -68.6802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 640.4097096877 21 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= 286 RedAO= T EigKep= 2.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 49 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00083 0.00135 0.00224 0.00297 0.00438 0.00618 0.00694 0.00844 0.00989 0.01185 0.01397 0.01488 0.01731 0.02007 0.02231 0.02563 0.03131 0.03656 0.03878 0.04338 0.04767 0.04999 0.05658 0.05820 0.06331 0.06765 0.07139 0.07641 0.08920 0.09582 0.10070 0.10463 0.11449 0.12187 0.12610 0.15185 0.15920 0.16072 0.18496 0.20477 0.28404 0.30918 0.38877 0.40906 0.43226 0.47905 0.49314 0.50427 0.51472 0.51924 0.54369 0.54754 0.55243 0.55374 0.56791 0.60282 -4.64883196e-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 D28 D29 D30 D31 D32 D33 D34 D35 2.71176 2.71346 2.68509 2.70543 3.50215 3.54065 3.65597 1.82202 1.83595 1.83537 3.51635 1.85294 1.86366 1.82344 3.44806 3.36291 1.85459 1.84823 3.60122 1.85415 1.82314 1.83373 1.85217 1.88624 1.96219 1.89055 1.96859 1.90105 2.01723 2.20946 2.09469 1.95074 2.97909 1.83675 1.62979 1.92869 1.77610 1.69987 1.79492 1.59853 1.81944 1.70162 1.81906 1.60356 1.80082 1.57501 2.83715 3.20131 2.93116 3.05938 2.86712 3.04637 3.13644 3.05626 3.31888 3.26284 3.01388 0.11742 2.14216 -2.04235 2.98200 0.96018 -1.14541 -2.91743 -0.91787 1.22918 1.08283 -1.01070 -3.11027 -0.09652 -0.15057 -0.11658 -0.33332 1.37963 -0.77870 -2.59392 1.15686 -0.65836 -1.03168 0.57547 0.82996 2.43711 0.35439 2.15751 -1.42634 0.37677 1.42266 -0.14446 -0.39426 -1.96138 0.76881 -0.83663 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 -0.00008 -0.00014 0.00001 0.00000 -0.00008 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00009 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00005 -0.00009 -0.00010 0.00018 0.00009 0.00004 -0.00006 0.00003 -0.00012 0.00015 0.00009 -0.00003 0.00000 0.00001 0.00001 0.00049 0.00048 0.00048 0.00005 0.00006 0.00006 0.00009 0.00009 0.00009 0.00018 -0.00301 -0.00003 0.00252 0.00252 -0.00022 -0.00020 -0.00010 -0.00009 0.00017 0.00015 0.00018 0.00017 0.00019 0.00021 0.00021 0.00023 -0.00014 -0.00008 -0.00014 -0.00008 -0.00016 -0.00020 -0.00002 -0.00004 0.00003 0.00001 -0.00009 -0.00021 0.00016 0.00000 -0.00000 0.00001 -0.00010 0.00001 0.00003 0.00001 0.00008 -0.00025 0.00002 0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00041 0.00006 -0.00004 -0.00001 -0.00006 -0.00002 -0.00007 -0.00015 -0.00013 0.00011 -0.00001 -0.00004 -0.00005 0.00012 -0.00002 0.00010 0.00003 0.00009 -0.00020 -0.00042 0.00020 0.00009 -0.00020 -0.00018 0.00033 -0.00013 -0.00022 0.00010 0.00005 0.00013 0.00013 0.00012 0.00007 0.00008 0.00008 -0.00016 -0.00015 -0.00015 0.00010 0.00008 0.00008 -0.00027 -0.00003 0.00083 0.00003 0.00014 0.00027 0.00026 0.00011 0.00010 -0.00030 -0.00033 -0.00040 -0.00042 0.00000 0.00003 0.00014 0.00016 0.00006 -0.00003 0.00011 0.00002 -0.00065 -0.00078 -0.00003 -0.00004 0.00001 0.00003 -0.00015 -0.00023 0.00021 0.00000 -0.00000 0.00002 -0.00016 0.00001 0.00005 0.00001 -0.00000 -0.00039 0.00003 0.00001 -0.00015 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00046 0.00007 -0.00009 -0.00002 -0.00013 -0.00003 -0.00004 -0.00006 -0.00015 0.00015 -0.00003 -0.00005 -0.00006 0.00013 -0.00002 0.00015 0.00005 0.00004 -0.00029 -0.00052 0.00038 0.00018 -0.00016 -0.00024 0.00036 -0.00025 -0.00007 0.00019 0.00002 0.00013 0.00014 0.00013 0.00056 0.00056 0.00056 -0.00011 -0.00008 -0.00009 0.00019 0.00017 0.00018 -0.00009 -0.00304 0.00080 0.00254 0.00266 0.00006 0.00005 0.00001 0.00001 -0.00013 -0.00017 -0.00022 -0.00026 0.00019 0.00023 0.00035 0.00039 -0.00008 -0.00011 -0.00003 -0.00006 -0.00081 -0.00098 2.71173 2.71341 2.68510 2.70546 3.50200 3.54041 3.65618 1.82202 1.83595 1.83539 3.51619 1.85295 1.86371 1.82345 3.44805 3.36252 1.85461 1.84823 3.60108 1.85416 1.82314 1.83372 1.85219 1.88624 1.96218 1.89055 1.96859 1.90105 2.01769 2.20952 2.09460 1.95071 2.97896 1.83672 1.62975 1.92862 1.77595 1.70003 1.79489 1.59848 1.81939 1.70174 1.81904 1.60371 1.80087 1.57505 2.83686 3.20078 2.93154 3.05956 2.86696 3.04613 3.13680 3.05601 3.31880 3.26303 3.01391 0.11756 2.14230 -2.04223 2.98257 0.96074 -1.14485 -2.91754 -0.91796 1.22909 1.08302 -1.01052 -3.11009 -0.09661 -0.15361 -0.11578 -0.33078 1.38229 -0.77864 -2.59387 1.15687 -0.65835 -1.03181 0.57530 0.82975 2.43685 0.35458 2.15774 -1.42599 0.37716 1.42257 -0.14457 -0.39429 -1.96143 0.76800 -0.83760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001253 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.262960e-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 3 4 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 21 6 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.435 1.4359 1.4209 1.4316 1.8533 1.8736 1.9347 0.9642 0.9715 0.9712 1.8608 0.9805 0.9862 0.9649 1.8246 1.7796 0.9814 0.978 1.9057 0.9812 0.9648 0.9704 -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 1 3 11 11 14 11 11 13 8 8 9 7 9 9 15 4 1 1 1 1 1 1 2 3 4 5 8 10 10 10 12 12 12 16 16 16 18 20 20 20 21 3 4 5 4 5 5 7 8 21 6 16 14 17 17 13 15 15 9 17 17 19 15 21 21 20 106.1216 108.0738 112.4254 108.3204 112.7917 108.9222 115.5785 126.5925 120.017 111.769 170.6892 105.238 93.3799 110.5055 101.7629 97.3956 102.8413 91.5888 104.2465 97.4955 104.2246 91.8773 103.1792 90.2417 162.5566 -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 16 10 12 10 2 16 10 12 7 9 11 15 17 7 9 11 15 18 20 12 20 16 18 20 12 20 8 1 1 1 1 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.4214 -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 = 0.0 167.9428 175.2897 164.274 174.5444 179.7046 175.1108 190.1577 186.9471 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 3 3 14 14 17 17 11 11 14 14 11 11 13 13 8 8 17 17 9 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 8 8 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 2 2 2 3 3 3 4 4 4 5 5 5 18 8 21 16 16 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 21 7 7 7 8 8 8 21 21 21 6 6 6 19 16 20 9 17 13 15 13 15 8 9 8 9 9 21 9 21 15 21 15 21 4 6.7279 122.7367 -117.0182 170.8562 55.0142 -65.627 -167.1563 -52.5902 70.4267 62.0414 -57.9086 -178.2051 -5.5302 -8.6272 -6.6796 -19.0981 79.047 -44.6162 -148.6209 66.2833 -37.7214 -59.1107 32.9718 47.5535 139.636 20.3052 123.616 -81.7235 21.5873 81.5122 -8.2771 -22.5893 -112.3786 44.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195846317 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1783,-.3638,.3681;-2.4814,-.2476,.9242;-.2772,.1551,1.3402;-.8968,-1.7349,.196;-1.0646,.2795,-.9004;-1.2888,1.2135,-.8591;-2.6636,.6431,2.6833;1.7365,.2374,.9974;2.2523,-1.2212,-.4446;2.0106,1.9232,-1.5634;1.7877,1.1929,-2.1805;1.3127,-.2489,-3.1149;.3592,-.1601,-3.0161;1.154,2.233,-1.2522;1.5546,-.9087,-2.4289;2.5886,.2363,.5443;2.4628,.8897,-.1766;-2.6258,1.1117,3.524;-1.6842,1.2092,3.6864;1.9405,-1.9437,-1.0311;1.0505,-2.1245,-.7077; 0.000000 1.421547 0.000000 1.423443 2.278992 0.000000 1.410278 2.292007 2.294582 0.000000 1.426811 2.369435 2.378196 2.299575 0.000000 2.001463 2.595598 2.642013 3.155927 0.961426 0.000000 2.929132 1.980068 2.781588 3.868155 3.941025 3.842358 0.000000 3.041988 4.246343 2.044310 3.386250 3.383792 3.681267 4.729486 0.000000 3.628305 5.022871 3.387880 3.254378 3.669020 4.317245 6.117614 2.114959 0.000000 4.373805 5.574822 4.097687 4.993057 3.549442 3.447554 6.443723 3.078160 3.346314 0.000000 4.208998 5.471674 4.211378 4.628880 3.257107 3.348310 6.616085 3.318833 3.009521 0.981720 0.000000 4.283638 5.541618 4.747461 4.248823 3.291625 3.740971 7.086977 4.162576 2.993094 2.758976 1.782533 0.000000 3.722637 4.858233 4.413753 3.791454 2.587770 3.042246 6.501151 4.261831 3.364836 3.029459 2.137654 0.962728 0.000000 3.848121 4.909778 3.617504 4.695450 2.976943 2.675992 5.708771 3.063107 3.713499 0.962588 1.531322 3.107107 3.077290 0.000000 3.948269 5.288621 4.323516 3.685413 3.257031 3.879766 6.807007 3.617490 2.126468 2.996100 2.129023 0.982050 1.527762 3.378603 0.000000 3.818448 5.107164 2.975319 4.019312 3.928741 4.237709 5.685634 0.965053 1.793155 2.760850 2.996812 3.905466 4.219416 3.045049 3.349613 0.000000 3.889126 5.191329 3.216753 4.279528 3.652231 3.826809 5.875334 1.526865 2.138319 1.787674 2.136136 3.354460 3.686425 2.161966 3.021901 0.981092 0.000000 3.772564 2.937272 3.346736 4.708331 4.765039 4.583615 0.963310 5.116488 6.707363 6.930882 7.212983 7.838264 7.300742 6.193282 7.549517 6.069221 6.295850 0.000000 3.706945 3.222975 2.931866 4.633649 4.720945 4.562655 1.512007 4.458317 6.202287 6.459272 6.817242 7.573980 7.139607 5.787364 7.236874 5.392247 5.676471 0.960501 0.000000 3.765735 5.123772 3.865977 3.098344 3.740332 4.519427 6.456442 2.985573 0.981386 3.903980 3.344018 2.758338 3.101846 4.255788 1.781533 2.766616 3.005196 7.136956 6.733078 0.000000 3.037251 4.319709 3.339576 2.181820 3.207777 4.078857 5.740404 2.992755 1.526243 4.247146 3.703774 3.062919 3.108916 4.392588 2.166797 3.083266 3.370801 6.472681 6.156310 0.964086 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.089,-.6671,-.162;-2.4175,-.9822,-.5575;-1.1514,.5961,.4912;-.6736,-1.6293,.7816;-.1725,-.6873,-1.2554;-.4262,-.0813,-1.9574;-3.8284,.3677,-.2291;.5257,1.5063,1.2247;1.9952,.0363,1.615;2.3812,1.7776,-1.2164;2.6989,.8489,-1.196;3.1045,-.8769,-1.0107;2.3456,-1.2403,-1.4785;1.5295,1.7212,-1.6613;2.848,-.949,-.0655;1.4513,1.7291,1.3827;1.8157,1.8386,.4784;-4.4161,1.1071,-.0396;-3.8595,1.7188,.4488;2.2275,-.9172,1.6042;1.377,-1.352,1.4735; 1.1904467 0.4737207 0.4439040 -24.63340 -24.63294 -24.63208 -19.12139 -19.12098 -19.12021 -19.11908 -19.11720 -19.09960 -6.83720 -1.18960 -1.14518 -1.14267 -1.02430 -1.01147 -1.00988 -1.00876 -0.99466 -0.98889 -0.56393 -0.53237 -0.52897 -0.52682 -0.52529 -0.52334 -0.51437 -0.49138 -0.48596 -0.42712 -0.41710 -0.41195 -0.40815 -0.40367 -0.40134 -0.39896 -0.39115 -0.37739 -0.37462 -0.36102 -0.34477 -0.32226 -0.32091 -0.32084 -0.31988 -0.31318 -0.30335 -0.00510 0.02102 0.02958 0.03293 0.07405 0.07943 0.08834 0.10072 0.11109 0.12444 0.13123 0.13766 0.15257 0.15322 0.16094 0.16713 0.16980 0.17240 0.17875 0.18192 0.18828 0.19542 0.19830 0.20716 0.21320 0.21807 0.23500 0.24683 0.25104 0.25946 0.26000 0.26945 0.27260 0.27922 0.28333 0.28495 0.28838 0.29303 0.30083 0.31588 0.32464 0.32884 0.33952 0.35984 0.37540 0.39256 0.41352 0.42324 0.44797 0.47227 0.47879 0.48710 0.49913 0.51617 0.52361 0.52863 0.53800 0.55080 0.56050 0.56714 0.57923 0.58866 0.60409 0.61763 0.62528 0.63621 0.64923 0.66187 0.69542 0.76073 0.94435 0.95599 0.96434 0.96711 0.97407 0.98329 0.98817 1.00216 1.01245 1.02236 1.02808 1.04190 1.04728 1.06870 1.07253 1.08244 1.09422 1.11398 1.14554 1.16706 1.21751 1.23431 1.26494 1.26919 1.29116 1.29360 1.30910 1.31736 1.33041 1.33843 1.35796 1.36794 1.37952 1.38799 1.39033 1.40912 1.41299 1.42200 1.43404 1.45220 1.45616 1.46544 1.47888 1.49134 1.50366 1.51348 1.51974 1.56319 1.57002 1.58512 1.61759 1.63617 1.67934 1.68914 1.72203 1.73281 1.74924 1.75126 1.75927 1.81842 1.95529 2.02958 2.04266 2.06403 2.06668 2.08986 2.10694 2.14614 2.17444 2.22865 2.27214 2.30992 2.33057 2.35618 2.39213 2.40362 2.46221 2.48080 2.61800 2.65030 2.66724 2.68534 2.70150 2.71979 2.74129 2.76968 2.77629 2.79030 3.07425 3.07822 3.10423 3.11969 3.12497 3.13252 3.14200 3.14502 3.14520 3.15686 3.16604 3.22249 3.24506 3.32210 3.34950 3.35114 3.35172 3.36282 3.53440 3.68060 3.68446 3.72069 3.72261 3.76847 3.79705 3.80646 3.81393 3.83465 3.84312 3.85295 3.86695 3.88566 3.90027 3.91376 3.92028 3.93376 3.93721 3.96513 3.97383 4.11648 4.22833 4.26352 4.36633 4.65590 4.67284 4.93872 5.00941 5.02165 5.02816 5.07800 5.10063 5.28942 5.35182 5.36493 5.41912 5.42348 5.46834 5.57917 5.63691 5.67766 5.68471 5.69866 5.71826 6.30689 6.33024 6.37584 6.38695 6.43028 6.47976 6.49979 6.60742 6.63492 14.58231 49.87645 49.91011 49.91944 49.92553 49.94122 49.96328 66.83029 66.84957 66.86820 1-A. 0.5308 1.7123 -3.1976 3.6658 -125.6975 -77.2752 -68.4377 -4.0153 -4.7872 -1.0822 -35.2274 13.1950 22.0324 -4.0153 -4.7872 -1.0822 69.8180 -10.1397 -27.2999 -24.2273 -21.2176 20.7359 -25.9527 -0.0994 -3.4386 -1.4516 -3252.2682 -644.4079 -461.7694 176.0875 2.6939 -73.5016 -3.4426 -38.2791 -9.5514 -548.6095 -505.3915 -207.6450 48.0063 -17.9188 -13.3527 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; 0.000000 1.435003 0.000000 1.435899 2.294637 0.000000 1.420888 2.311561 2.315892 0.000000 1.431650 2.382498 2.388329 2.321178 0.000000 2.000774 2.628222 2.606899 3.174388 0.964171 0.000000 2.791094 1.853258 2.656004 3.771191 3.780364 3.675501 0.000000 2.963077 4.119275 1.873629 3.279048 3.467313 3.726213 4.408786 0.000000 3.622534 4.960677 3.276153 3.113063 3.948455 4.584515 5.824883 2.122734 0.000000 4.836623 6.154477 4.348011 5.233965 4.279335 4.296599 6.788850 3.159169 3.413581 0.000000 4.286814 5.640394 4.077857 4.593176 3.590225 3.731275 6.517436 3.167965 3.096417 0.986209 0.000000 3.629263 4.964099 4.009607 3.612199 2.787699 3.283510 6.278772 3.674135 2.991808 2.756322 1.779574 0.000000 2.770771 4.047859 3.308252 2.978716 1.809974 2.341296 5.393458 3.402203 3.149672 3.107848 2.200482 0.981404 0.000000 4.913838 6.113911 4.394903 5.552293 4.254002 4.054197 6.613621 3.459373 4.147628 0.964923 1.550455 3.212423 3.356717 0.000000 3.567359 4.958737 3.860068 3.234586 3.095298 3.752627 6.261663 3.331562 2.171522 2.988199 2.138111 0.978040 1.531788 3.634496 0.000000 3.820632 5.047599 2.836427 3.947509 4.177624 4.462009 5.372898 0.971237 1.860774 2.798181 2.973443 3.734247 3.715990 3.286546 3.301345 0.000000 4.043725 5.341159 3.203187 4.309911 4.058888 4.242632 5.771194 1.541116 2.213936 1.824632 2.124634 3.238324 3.332749 2.343896 2.999048 0.981175 0.000000 3.698393 2.823657 3.315362 4.668172 4.657065 4.453414 0.971542 4.893601 6.487753 7.331250 7.165142 7.092549 6.228204 7.098212 7.074360 5.828297 6.257161 0.000000 3.761090 3.232346 3.011381 4.733875 4.731547 4.515169 1.528169 4.325798 6.087565 6.833595 6.780584 6.918549 6.124197 6.605018 6.863073 5.211698 5.667678 0.964763 0.000000 3.693365 5.001016 3.712561 2.875153 3.954915 4.730546 6.117213 2.952182 0.980533 3.991071 3.472278 2.854750 3.065697 4.744613 1.905685 2.824786 3.086561 6.866862 6.586021 0.000000 2.917562 4.141797 3.155281 1.934656 3.355547 4.203488 5.357089 2.906776 1.528701 4.412255 3.814817 2.959286 2.869650 5.031963 2.142160 3.093960 3.443796 6.153912 5.973571 0.970368 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1142,-.6526,-.1837;-2.5266,-.8443,-.3495;-.9469,.6948,.2838;-.6656,-1.5373,.8337;-.3823,-.9176,-1.3853;-.6356,-.3192,-2.0976;-3.5719,.6687,-.1199;.6388,1.4702,.9122;1.9172,-.0304,1.6995;3.0883,1.5673,-1.0805;2.8586,.6133,-1.1793;2.3803,-1.0964,-1.0574;1.4171,-1.0481,-1.239;2.6742,2.0071,-1.833;2.4144,-1.1675,-.0825;1.5197,1.726,1.2312;2.0678,1.769,.4186;-4.1648,1.432,-.0214;-3.5854,2.1461,.2704;2,-1.0049,1.7705;1.097,-1.3166,1.6001; 1.1588265 0.4959349 0.4584307 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 294 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 2.08814450e-01 6.73659072e-01 -1.25804644e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001230984 0.001631957 -0.005162553 -0.009092199 0.001791569 0.005302458 0.006806596 0.003555135 0.005132537 0.003766933 -0.008898965 -0.001340455 0.000793924 0.000801181 -0.004741770 -0.000082872 0.001709519 0.000951879 0.000088776 -0.003423469 -0.006720139 -0.004921878 -0.000501765 0.002525089 0.001238032 0.001452816 0.001403979 0.003235191 0.001553688 0.000155623 -0.000436698 -0.001626372 -0.001814503 0.002458999 0.000798238 -0.002496549 -0.004077202 0.000597365 0.000317823 -0.002868184 0.001855879 0.001112706 0.000827971 -0.001952647 0.001298093 0.003322233 -0.000981500 0.000583858 0.000137892 0.001488995 -0.001436095 -0.004022521 0.001911990 0.003804223 0.004433377 0.000779459 0.001362241 0.002196696 -0.001530850 -0.001921499 -0.005036052 -0.001012222 0.001683054 0.009092199 0.003156077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142721408219 -783.142722524715 -0.000001116497 -783.142722530870 -0.000000006154 -783.142722534058 -0.000000003188 -783.142722534336 -0.000000000279 -783.142722534345 -0.000000000008 -783.142722534 6 7.806456440742e+02 -3.164387136837e+03 9.544365019734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT17909.100S Wed Jun 28 09:12:53 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 B F F F O H H H H O H O H H H O H O H O H 1.019107 -0.486894 -0.520773 -0.489096 -0.793410 0.310347 0.346616 0.319145 0.394065 -0.696369 0.393465 -0.712131 0.314953 0.301396 0.407329 -0.744311 0.409924 -0.670660 0.312384 -0.730975 0.315888 -1.00000 -24.64217 -24.64051 -24.64011 -19.12051 -19.11944 -19.11569 -19.11482 -19.11258 -19.11204 -6.85083 -1.19428 -1.15242 -1.14867 -1.01773 -1.00708 -1.00572 -1.00516 -0.99746 -0.98904 -0.57270 -0.53673 -0.53011 -0.52745 -0.52341 -0.51860 -0.51283 -0.49385 -0.49002 -0.43366 -0.42121 -0.41770 -0.41217 -0.40210 -0.39835 -0.39490 -0.38881 -0.38215 -0.37775 -0.36748 -0.35345 -0.32091 -0.31907 -0.31834 -0.31651 -0.31295 -0.30972 -0.00279 0.02316 0.03172 0.03288 0.07191 0.08439 0.09090 0.10632 0.11193 0.12732 0.13398 0.13992 0.14794 0.15223 0.16204 0.16643 0.16856 0.17368 0.18416 0.18569 0.19254 0.19638 0.20350 0.20831 0.21803 0.22303 0.22846 0.23949 0.24711 0.25077 0.25714 0.26352 0.26935 0.27446 0.28067 0.28413 0.29282 0.30020 0.30618 0.31328 0.31654 0.32800 0.34550 0.35620 0.36925 0.38657 0.39939 0.41781 0.43576 0.45402 0.46847 0.49621 0.50205 0.50726 0.52288 0.52612 0.52889 0.54969 0.55296 0.56284 0.56819 0.59178 0.59707 0.62681 0.63648 0.63733 0.66409 0.66583 0.67584 0.77280 0.95625 0.95826 0.96197 0.97125 0.98359 0.99690 0.99929 1.00814 1.02299 1.02805 1.04120 1.05117 1.06452 1.06877 1.08015 1.08742 1.10005 1.13060 1.14704 1.18628 1.22759 1.24130 1.25386 1.26183 1.27372 1.28602 1.30409 1.33097 1.34063 1.35023 1.35323 1.35759 1.36736 1.38894 1.40035 1.40378 1.40675 1.41124 1.43174 1.43710 1.44240 1.45804 1.46893 1.48401 1.48649 1.51156 1.51944 1.54735 1.57256 1.60027 1.62496 1.63259 1.64933 1.67264 1.71416 1.73174 1.74631 1.77160 1.79807 1.83721 1.92902 1.99890 2.03505 2.05573 2.07346 2.09873 2.16838 2.21216 2.22658 2.26496 2.28308 2.30836 2.35847 2.36100 2.39072 2.43375 2.47300 2.47897 2.60009 2.62675 2.64307 2.68654 2.69364 2.71355 2.73939 2.74920 2.76983 2.81632 3.07326 3.08818 3.09781 3.09846 3.12188 3.13334 3.14245 3.15049 3.15279 3.15700 3.16975 3.20607 3.23369 3.31059 3.33395 3.34040 3.35410 3.38341 3.52066 3.67775 3.69200 3.70497 3.75431 3.77929 3.79686 3.80751 3.81025 3.83934 3.84784 3.85066 3.86269 3.88346 3.90352 3.91000 3.93027 3.93868 3.94177 3.95439 3.97042 4.09609 4.20586 4.23552 4.35273 4.64589 4.66346 4.94006 5.01621 5.02845 5.04716 5.07011 5.07751 5.30904 5.34164 5.34914 5.39673 5.44212 5.47074 5.56445 5.64270 5.66363 5.70000 5.70961 5.74244 6.30634 6.33588 6.38224 6.39247 6.43164 6.49257 6.50253 6.64794 6.66784 14.55146 49.88171 49.88319 49.90945 49.92601 49.93688 49.96089 66.82858 66.84062 66.86035 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 B F F F O H H H H O H O H H H O H O H O H 0.991434 -0.466889 -0.490912 -0.486130 -0.773051 0.317807 0.352046 0.328336 0.378511 -0.739807 0.409139 -0.802811 0.419757 0.314221 0.367730 -0.755866 0.416459 -0.688995 0.313040 -0.730109 0.326093 -1.00000 2.60172694e-01 1.33047700e+00 -1.72788146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6613 3.3817 -4.3918 5.5823 -122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633 -33.7931 13.0339 20.7592 2.2354 -5.8602 -6.5633 68.2827 13.1733 -35.8347 -19.3023 -25.4964 5.6782 -20.8649 15.1870 -10.4369 -14.0448 -3016.3393 -634.6119 -458.0290 143.6093 1.6308 -27.5801 -43.5418 -52.9707 -29.2088 -530.7173 -466.1062 -204.3440 7.0461 -41.0310 37.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1427225 4.617E-9 1.324E-5 -13.5227217,17.4446661,-3.9219444,0.6524531,15.9436474,-4.6176307 C01 [X(B1F3H11O6)] -0.0408402 2.1600685 -0.394803 -0.000003429 0.000050656 -0.000002136 0.000016955 -0.000018121 0.000006241 -0.000004258 -0.000016173 -0.000010343 0.000017741 -0.000032437 0.000008129 0.000008115 -0.000013952 0.000009978 -0.000000795 -0.000010309 -0.000002493 -0.000014262 -0.000005428 0.000001232 -0.000020065 0.000014795 -0.000025486 0.000010279 0.000009847 0.000008938 0.000000818 0.000014800 -0.000003876 -0.000016055 0.000000572 0.000003594 -0.000002722 -0.000010743 0.000005243 0.000003771 0.000008169 0.000001242 -0.000012768 0.000010766 -0.000001759 0.000009353 0.000004289 -0.000013575 0.000011634 -0.000003058 0.000018400 -0.000008181 0.000013217 0.000003420 -0.000003447 -0.000013338 0.000000391 -0.000003495 -0.000006532 -0.000000515 -0.000000260 0.000019285 0.000014760 0.000011072 -0.000016303 -0.000021386 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization acidity/ CONF21 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; Optimization acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF21/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 3 4 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 21 6 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.435 1.4359 1.4209 1.4316 1.8533 1.8736 1.9347 0.9642 0.9715 0.9712 1.8608 0.9805 0.9862 0.9649 1.8246 1.7796 0.9814 0.978 1.9057 0.9812 0.9648 0.9704 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 1 3 11 11 14 11 11 13 8 8 9 7 9 9 15 4 1 1 1 1 1 1 2 3 4 5 8 10 10 10 12 12 12 16 16 16 18 20 20 20 21 3 4 5 4 5 5 7 8 21 6 16 14 17 17 13 15 15 9 17 17 19 15 21 21 20 106.1216 108.0738 112.4254 108.3204 112.7917 108.9222 115.5785 126.5925 120.017 111.769 170.6892 105.238 93.3799 110.5055 101.7629 97.3956 102.8413 91.5888 104.2465 97.4955 104.2246 91.8773 103.1792 90.2417 162.5566 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 16 10 12 10 2 16 10 12 10 7 9 11 15 17 7 9 11 15 17 18 20 12 20 16 18 20 12 20 16 8 1 1 1 1 8 1 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.4214 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 167.9428 175.2897 164.274 174.5444 179.7046 175.1108 190.1577 186.9471 172.6828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 3 3 14 14 17 17 11 11 14 14 11 11 13 13 8 8 17 17 9 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 8 8 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 20 2 2 2 3 3 3 4 4 4 5 5 5 18 8 21 16 16 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 21 21 7 7 7 8 8 8 21 21 21 6 6 6 19 16 20 9 17 13 15 13 15 8 9 8 9 9 21 9 21 15 21 15 21 4 4 6.7279 122.7367 -117.0182 170.8562 55.0142 -65.627 -167.1563 -52.5902 70.4267 62.0414 -57.9086 -178.2051 -5.5302 -8.6272 -6.6796 -19.0981 79.047 -44.6162 -148.6209 66.2833 -37.7214 -59.1107 32.9718 47.5535 139.636 20.3052 123.616 -81.7235 21.5873 81.5122 -8.2771 -22.5893 -112.3786 44.0495 -47.9352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00054 0.00008 0.00025 0.00106 0.00141 0.00175 0.00221 0.00263 0.00346 0.00367 0.00601 0.00682 0.00686 0.00798 0.00812 0.00860 0.00912 0.01053 0.01055 0.01138 0.01296 0.01335 0.01388 0.01529 0.01694 0.01966 0.02153 0.02785 0.02967 0.03994 0.04501 0.05768 0.06020 0.07272 0.07811 0.08268 0.09178 0.12490 0.13010 0.14241 0.16358 0.21386 0.23006 0.26532 0.28872 0.38263 0.42831 0.44159 0.44909 0.45233 0.46725 0.47227 0.50487 0.52309 0.52730 0.52910 0.52914 Angle between quadratic step and forces= 79.96 degrees. 1 2 3 0.00347525 0.00002694 0.00000001 0.00004758 0.00000844 0.00000844 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 D28 D29 D30 D31 D32 D33 D34 D35 2.71176 2.71346 2.68509 2.70543 3.50215 3.54065 3.65597 1.82202 1.83595 1.83537 3.51635 1.85294 1.86366 1.82344 3.44806 3.36291 1.85459 1.84823 3.60122 1.85415 1.82314 1.83373 1.85217 1.88624 1.96219 1.89055 1.96859 1.90105 2.01723 2.20946 2.09469 1.95074 2.97909 1.83675 1.62979 1.92869 1.77610 1.69987 1.79492 1.59853 1.81944 1.70162 1.81906 1.60356 1.80082 1.57501 2.83715 3.20131 2.93116 3.05938 2.86712 3.04637 3.13644 3.05626 3.31888 3.26284 3.01388 0.11742 2.14216 -2.04235 2.98200 0.96018 -1.14541 -2.91743 -0.91787 1.22918 1.08283 -1.01070 -3.11027 -0.09652 -0.15057 -0.11658 -0.33332 1.37963 -0.77870 -2.59392 1.15686 -0.65836 -1.03168 0.57547 0.82996 2.43711 0.35439 2.15751 -1.42634 0.37677 1.42266 -0.14446 -0.39426 -1.96138 0.76881 -0.83663 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00009 -0.00006 -0.00060 -0.00289 0.00212 -0.00000 0.00001 0.00008 -0.00101 0.00007 0.00001 0.00001 0.00088 0.00014 0.00001 -0.00003 0.00040 -0.00004 0.00000 -0.00006 -0.00002 -0.00008 0.00007 -0.00000 -0.00001 0.00004 0.00172 -0.00362 0.00166 0.00006 0.00283 -0.00001 -0.00060 0.00010 -0.00095 0.00014 -0.00001 0.00040 -0.00012 0.00059 -0.00004 -0.00022 0.00009 0.00054 -0.00292 -0.00203 0.00132 0.00010 -0.00112 -0.00077 0.00067 -0.00058 -0.00022 -0.00007 -0.00016 0.00426 0.00421 0.00425 0.00171 0.00181 0.00177 -0.00418 -0.00424 -0.00424 0.00056 0.00054 0.00053 -0.00093 -0.01607 0.01369 0.01521 0.01591 -0.00119 -0.00111 -0.00126 -0.00118 -0.00011 0.00036 -0.00048 -0.00001 0.00169 0.00179 0.00271 0.00281 -0.00107 -0.00152 -0.00103 -0.00148 -0.01189 -0.01179 -0.00003 -0.00004 0.00009 -0.00006 -0.00060 -0.00290 0.00213 -0.00000 0.00001 0.00007 -0.00102 0.00007 0.00001 0.00001 0.00088 0.00014 0.00001 -0.00003 0.00039 -0.00004 0.00000 -0.00005 -0.00003 -0.00007 0.00007 -0.00000 -0.00000 0.00003 0.00172 -0.00362 0.00166 0.00006 0.00282 -0.00001 -0.00060 0.00010 -0.00095 0.00014 -0.00001 0.00039 -0.00010 0.00059 -0.00004 -0.00022 0.00010 0.00052 -0.00294 -0.00203 0.00133 0.00010 -0.00112 -0.00077 0.00067 -0.00058 -0.00022 -0.00007 -0.00016 0.00427 0.00421 0.00425 0.00170 0.00179 0.00176 -0.00419 -0.00426 -0.00425 0.00056 0.00054 0.00053 -0.00093 -0.01606 0.01368 0.01522 0.01592 -0.00119 -0.00111 -0.00126 -0.00118 -0.00010 0.00035 -0.00047 -0.00002 0.00169 0.00180 0.00270 0.00281 -0.00105 -0.00148 -0.00103 -0.00146 -0.01188 -0.01178 2.71173 2.71342 2.68518 2.70537 3.50155 3.53775 3.65810 1.82201 1.83596 1.83544 3.51534 1.85301 1.86368 1.82345 3.44894 3.36305 1.85459 1.84820 3.60162 1.85411 1.82314 1.83368 1.85215 1.88617 1.96226 1.89054 1.96858 1.90108 2.01895 2.20584 2.09635 1.95080 2.98191 1.83674 1.62919 1.92879 1.77514 1.70002 1.79491 1.59891 1.81935 1.70220 1.81903 1.60334 1.80091 1.57554 2.83421 3.19928 2.93248 3.05948 2.86600 3.04561 3.13711 3.05568 3.31866 3.26277 3.01372 0.12169 2.14637 -2.03810 2.98370 0.96197 -1.14365 -2.92162 -0.92214 1.22493 1.08338 -1.01015 -3.10974 -0.09745 -0.16663 -0.10290 -0.31810 1.39555 -0.77989 -2.59503 1.15560 -0.65954 -1.03178 0.57582 0.82949 2.43709 0.35608 2.15931 -1.42364 0.37958 1.42161 -0.14594 -0.39528 -1.96283 0.75693 -0.84841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.010889 0.003493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.670629e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 646.1735248186 21 21 21 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) -0.0200131965 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.435003 0.000000 1.435899 2.294637 0.000000 1.420888 2.311561 2.315892 0.000000 1.431650 2.382498 2.388329 2.321178 0.000000 2.000774 2.628222 2.606899 3.174388 0.964171 0.000000 2.791094 1.853258 2.656004 3.771191 3.780364 3.675501 0.000000 2.963077 4.119275 1.873629 3.279048 3.467313 3.726213 4.408786 0.000000 3.622534 4.960677 3.276153 3.113063 3.948455 4.584515 5.824883 2.122734 0.000000 4.836623 6.154477 4.348011 5.233965 4.279335 4.296599 6.788850 3.159169 3.413581 0.000000 4.286814 5.640394 4.077857 4.593176 3.590225 3.731275 6.517436 3.167965 3.096417 0.986209 0.000000 3.629263 4.964099 4.009607 3.612199 2.787699 3.283510 6.278772 3.674135 2.991808 2.756322 1.779574 0.000000 2.770771 4.047859 3.308252 2.978716 1.809974 2.341296 5.393458 3.402203 3.149672 3.107848 2.200482 0.981404 0.000000 4.913838 6.113911 4.394903 5.552293 4.254002 4.054197 6.613621 3.459373 4.147628 0.964923 1.550455 3.212423 3.356717 0.000000 3.567359 4.958737 3.860068 3.234586 3.095298 3.752627 6.261663 3.331562 2.171522 2.988199 2.138111 0.978040 1.531788 3.634496 0.000000 3.820632 5.047599 2.836427 3.947509 4.177624 4.462009 5.372898 0.971237 1.860774 2.798181 2.973443 3.734247 3.715990 3.286546 3.301345 0.000000 4.043725 5.341159 3.203187 4.309911 4.058888 4.242632 5.771194 1.541116 2.213936 1.824632 2.124634 3.238324 3.332749 2.343896 2.999048 0.981175 0.000000 3.698393 2.823657 3.315362 4.668172 4.657065 4.453414 0.971542 4.893601 6.487753 7.331250 7.165142 7.092549 6.228204 7.098212 7.074360 5.828297 6.257161 0.000000 3.761090 3.232346 3.011381 4.733875 4.731547 4.515169 1.528169 4.325798 6.087565 6.833595 6.780584 6.918549 6.124197 6.605018 6.863073 5.211698 5.667678 0.964763 0.000000 3.693365 5.001016 3.712561 2.875153 3.954915 4.730546 6.117213 2.952182 0.980533 3.991071 3.472278 2.854750 3.065697 4.744613 1.905685 2.824786 3.086561 6.866862 6.586021 0.000000 2.917562 4.141797 3.155281 1.934656 3.355547 4.203488 5.357089 2.906776 1.528701 4.412255 3.814817 2.959286 2.869650 5.031963 2.142160 3.093960 3.443796 6.153912 5.973571 0.970368 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1142,-.6526,-.1837;-2.5266,-.8443,-.3495;-.9469,.6948,.2838;-.6656,-1.5373,.8337;-.3823,-.9176,-1.3853;-.6356,-.3192,-2.0976;-3.5719,.6687,-.1199;.6388,1.4702,.9122;1.9172,-.0304,1.6995;3.0883,1.5673,-1.0805;2.8586,.6133,-1.1793;2.3803,-1.0964,-1.0574;1.4171,-1.0481,-1.239;2.6742,2.0071,-1.833;2.4144,-1.1675,-.0825;1.5197,1.726,1.2312;2.0678,1.769,.4186;-4.1648,1.432,-.0214;-3.5854,2.1461,.2704;2,-1.0049,1.7705;1.097,-1.3166,1.6001; 1.1588265 0.4959349 0.4584307 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= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 294 294 294 294 294 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142722534362 -783.142722534 1 7.806456416442e+02 -3.164387121104e+03 9.544364886701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.17D+01 1.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.84D+00 1.72D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.39D-02 1.95D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.68D-05 9.38D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.31D-07 3.57D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 1.86D-10 1.44D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 1.96D-13 5.62D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.20D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.725 -0.138 84.322 -0.572 -0.973 82.337 78.710 0.186 79.631 0.519 -1.322 76.806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3320S Wed Jun 28 09:19:50 2023 -24.64217 -24.64051 -24.64011 -19.12051 -19.11944 -19.11569 -19.11482 -19.11258 -19.11204 -6.85083 -1.19428 -1.15242 -1.14867 -1.01773 -1.00708 -1.00572 -1.00516 -0.99746 -0.98904 -0.57269 -0.53673 -0.53011 -0.52745 -0.52341 -0.51860 -0.51283 -0.49385 -0.49002 -0.43366 -0.42121 -0.41770 -0.41217 -0.40210 -0.39835 -0.39490 -0.38881 -0.38215 -0.37775 -0.36748 -0.35345 -0.32091 -0.31907 -0.31834 -0.31651 -0.31295 -0.30972 -0.00279 0.02316 0.03172 0.03288 0.07191 0.08439 0.09090 0.10632 0.11193 0.12732 0.13398 0.13992 0.14794 0.15223 0.16204 0.16643 0.16856 0.17368 0.18416 0.18569 0.19254 0.19638 0.20350 0.20831 0.21803 0.22303 0.22846 0.23949 0.24711 0.25077 0.25714 0.26352 0.26935 0.27446 0.28067 0.28413 0.29282 0.30020 0.30618 0.31328 0.31654 0.32800 0.34550 0.35620 0.36925 0.38657 0.39939 0.41781 0.43576 0.45402 0.46847 0.49621 0.50205 0.50726 0.52288 0.52612 0.52889 0.54969 0.55296 0.56284 0.56819 0.59178 0.59707 0.62681 0.63648 0.63733 0.66409 0.66583 0.67584 0.77280 0.95625 0.95826 0.96197 0.97125 0.98359 0.99690 0.99929 1.00814 1.02299 1.02805 1.04120 1.05117 1.06452 1.06877 1.08015 1.08742 1.10005 1.13060 1.14704 1.18628 1.22759 1.24130 1.25386 1.26183 1.27372 1.28602 1.30409 1.33097 1.34063 1.35023 1.35323 1.35759 1.36736 1.38894 1.40035 1.40378 1.40675 1.41124 1.43174 1.43710 1.44240 1.45804 1.46893 1.48401 1.48649 1.51156 1.51944 1.54735 1.57256 1.60027 1.62496 1.63259 1.64933 1.67264 1.71416 1.73174 1.74631 1.77160 1.79807 1.83721 1.92902 1.99890 2.03505 2.05573 2.07346 2.09873 2.16838 2.21216 2.22658 2.26496 2.28308 2.30836 2.35847 2.36100 2.39072 2.43375 2.47300 2.47897 2.60009 2.62675 2.64307 2.68654 2.69364 2.71355 2.73939 2.74920 2.76983 2.81632 3.07326 3.08818 3.09781 3.09846 3.12188 3.13334 3.14245 3.15049 3.15279 3.15700 3.16975 3.20607 3.23369 3.31059 3.33395 3.34040 3.35410 3.38341 3.52066 3.67775 3.69200 3.70497 3.75431 3.77929 3.79686 3.80751 3.81025 3.83934 3.84784 3.85066 3.86269 3.88346 3.90352 3.91000 3.93027 3.93868 3.94177 3.95439 3.97042 4.09609 4.20586 4.23552 4.35273 4.64589 4.66346 4.94006 5.01621 5.02845 5.04716 5.07011 5.07751 5.30904 5.34164 5.34914 5.39673 5.44212 5.47074 5.56445 5.64270 5.66363 5.70000 5.70961 5.74244 6.30634 6.33588 6.38224 6.39247 6.43164 6.49257 6.50253 6.64794 6.66784 14.55146 49.88171 49.88319 49.90945 49.92601 49.93688 49.96089 66.82858 66.84062 66.86035 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 B F F F O H H H H O H O H H H O H O H O H 0.991434 -0.466889 -0.490912 -0.486130 -0.773051 0.317806 0.352046 0.328336 0.378511 -0.739807 0.409139 -0.802811 0.419757 0.314221 0.367730 -0.755866 0.416459 -0.688995 0.313040 -0.730109 0.326093 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.991434 -0.466889 -0.490912 -0.486130 -0.455245 -0.016447 -0.015325 -0.011072 -0.023910 -0.025506 -1.00000 2.60172693e-01 1.33047679e+00 -1.72788132e+00 8.37254104e+01 -1.37820264e-01 8.43223793e+01 -5.72306605e-01 -9.73459168e-01 8.23371730e+01 -20.3154 -13.1319 -0.0010 -0.0007 -0.0005 9.6938 17.7098 27.8535 38.1109 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 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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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 646.1735248186 21 21 21 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) -0.0200131965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435003 0.000000 1.435899 2.294637 0.000000 1.420888 2.311561 2.315892 0.000000 1.431650 2.382498 2.388329 2.321178 0.000000 2.000774 2.628222 2.606899 3.174388 0.964171 0.000000 2.791094 1.853258 2.656004 3.771191 3.780364 3.675501 0.000000 2.963077 4.119275 1.873629 3.279048 3.467313 3.726213 4.408786 0.000000 3.622534 4.960677 3.276153 3.113063 3.948455 4.584515 5.824883 2.122734 0.000000 4.836623 6.154477 4.348011 5.233965 4.279335 4.296599 6.788850 3.159169 3.413581 0.000000 4.286814 5.640394 4.077857 4.593176 3.590225 3.731275 6.517436 3.167965 3.096417 0.986209 0.000000 3.629263 4.964099 4.009607 3.612199 2.787699 3.283510 6.278772 3.674135 2.991808 2.756322 1.779574 0.000000 2.770771 4.047859 3.308252 2.978716 1.809974 2.341296 5.393458 3.402203 3.149672 3.107848 2.200482 0.981404 0.000000 4.913838 6.113911 4.394903 5.552293 4.254002 4.054197 6.613621 3.459373 4.147628 0.964923 1.550455 3.212423 3.356717 0.000000 3.567359 4.958737 3.860068 3.234586 3.095298 3.752627 6.261663 3.331562 2.171522 2.988199 2.138111 0.978040 1.531788 3.634496 0.000000 3.820632 5.047599 2.836427 3.947509 4.177624 4.462009 5.372898 0.971237 1.860774 2.798181 2.973443 3.734247 3.715990 3.286546 3.301345 0.000000 4.043725 5.341159 3.203187 4.309911 4.058888 4.242632 5.771194 1.541116 2.213936 1.824632 2.124634 3.238324 3.332749 2.343896 2.999048 0.981175 0.000000 3.698393 2.823657 3.315362 4.668172 4.657065 4.453414 0.971542 4.893601 6.487753 7.331250 7.165142 7.092549 6.228204 7.098212 7.074360 5.828297 6.257161 0.000000 3.761090 3.232346 3.011381 4.733875 4.731547 4.515169 1.528169 4.325798 6.087565 6.833595 6.780584 6.918549 6.124197 6.605018 6.863073 5.211698 5.667678 0.964763 0.000000 3.693365 5.001016 3.712561 2.875153 3.954915 4.730546 6.117213 2.952182 0.980533 3.991071 3.472278 2.854750 3.065697 4.744613 1.905685 2.824786 3.086561 6.866862 6.586021 0.000000 2.917562 4.141797 3.155281 1.934656 3.355547 4.203488 5.357089 2.906776 1.528701 4.412255 3.814817 2.959286 2.869650 5.031963 2.142160 3.093960 3.443796 6.153912 5.973571 0.970368 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1142,-.6526,-.1837;-2.5266,-.8443,-.3495;-.9469,.6948,.2838;-.6656,-1.5373,.8337;-.3823,-.9176,-1.3853;-.6356,-.3192,-2.0976;-3.5719,.6687,-.1199;.6388,1.4702,.9122;1.9172,-.0304,1.6995;3.0883,1.5673,-1.0805;2.8586,.6133,-1.1793;2.3803,-1.0964,-1.0574;1.4171,-1.0481,-1.239;2.6742,2.0071,-1.833;2.4144,-1.1675,-.0825;1.5197,1.726,1.2312;2.0678,1.769,.4186;-4.1648,1.432,-.0214;-3.5854,2.1461,.2704;2,-1.0049,1.7705;1.097,-1.3166,1.6001; 1.1588265 0.4959349 0.4584307 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= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 294 294 294 294 294 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142722534363 -783.142722534 1 7.806456444822e+02 -3.164387120449e+03 9.544364851771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT64.400S Wed Jun 28 09:19:58 2023 -24.64217 -24.64051 -24.64011 -19.12051 -19.11944 -19.11569 -19.11482 -19.11258 -19.11204 -6.85083 -1.19428 -1.15242 -1.14867 -1.01773 -1.00708 -1.00572 -1.00516 -0.99746 -0.98904 -0.57269 -0.53673 -0.53011 -0.52745 -0.52341 -0.51860 -0.51283 -0.49385 -0.49002 -0.43366 -0.42121 -0.41770 -0.41217 -0.40210 -0.39835 -0.39490 -0.38881 -0.38215 -0.37775 -0.36748 -0.35345 -0.32091 -0.31907 -0.31834 -0.31651 -0.31295 -0.30972 -0.00279 0.02316 0.03172 0.03288 0.07191 0.08439 0.09090 0.10632 0.11193 0.12732 0.13398 0.13992 0.14794 0.15223 0.16204 0.16643 0.16856 0.17368 0.18416 0.18569 0.19254 0.19638 0.20350 0.20831 0.21803 0.22303 0.22846 0.23949 0.24711 0.25077 0.25714 0.26352 0.26935 0.27446 0.28067 0.28413 0.29282 0.30020 0.30618 0.31328 0.31654 0.32800 0.34550 0.35620 0.36925 0.38657 0.39939 0.41781 0.43576 0.45402 0.46847 0.49621 0.50205 0.50726 0.52288 0.52612 0.52889 0.54969 0.55296 0.56284 0.56819 0.59178 0.59707 0.62681 0.63648 0.63733 0.66409 0.66583 0.67584 0.77280 0.95625 0.95826 0.96197 0.97125 0.98359 0.99690 0.99929 1.00814 1.02299 1.02805 1.04120 1.05117 1.06452 1.06877 1.08015 1.08742 1.10005 1.13060 1.14704 1.18628 1.22759 1.24130 1.25386 1.26183 1.27372 1.28602 1.30409 1.33097 1.34063 1.35023 1.35323 1.35759 1.36736 1.38894 1.40035 1.40378 1.40675 1.41124 1.43174 1.43710 1.44240 1.45804 1.46893 1.48401 1.48649 1.51156 1.51944 1.54735 1.57256 1.60027 1.62496 1.63259 1.64933 1.67264 1.71416 1.73174 1.74631 1.77160 1.79807 1.83721 1.92902 1.99890 2.03505 2.05573 2.07346 2.09873 2.16838 2.21216 2.22658 2.26496 2.28308 2.30836 2.35847 2.36100 2.39072 2.43375 2.47300 2.47897 2.60009 2.62675 2.64307 2.68654 2.69364 2.71355 2.73939 2.74920 2.76983 2.81632 3.07326 3.08818 3.09781 3.09846 3.12188 3.13334 3.14245 3.15049 3.15279 3.15700 3.16975 3.20607 3.23369 3.31059 3.33395 3.34040 3.35410 3.38341 3.52066 3.67775 3.69200 3.70497 3.75431 3.77929 3.79686 3.80751 3.81025 3.83934 3.84784 3.85066 3.86269 3.88346 3.90352 3.91000 3.93027 3.93868 3.94177 3.95439 3.97042 4.09609 4.20586 4.23552 4.35273 4.64589 4.66346 4.94006 5.01621 5.02845 5.04716 5.07011 5.07751 5.30904 5.34164 5.34914 5.39673 5.44212 5.47074 5.56445 5.64270 5.66363 5.70000 5.70961 5.74244 6.30634 6.33588 6.38224 6.39247 6.43164 6.49257 6.50253 6.64794 6.66784 14.55146 49.88171 49.88319 49.90945 49.92601 49.93688 49.96089 66.82858 66.84062 66.86035 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 B F F F O H H H H O H O H H H O H O H O H 0.991434 -0.466889 -0.490912 -0.486130 -0.773051 0.317807 0.352046 0.328336 0.378511 -0.739807 0.409139 -0.802811 0.419757 0.314221 0.367730 -0.755866 0.416459 -0.688995 0.313040 -0.730109 0.326093 -1.00000 0.6613 3.3817 -4.3918 5.5823 -122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633 -33.7931 13.0339 20.7592 2.2354 -5.8602 -6.5633 68.2827 13.1733 -35.8347 -19.3023 -25.4964 5.6782 -20.8649 15.1870 -10.4369 -14.0448 -3016.3393 -634.6119 -458.0290 143.6093 1.6308 -27.5801 -43.5418 -52.9707 -29.2088 -530.7173 -466.1062 -204.3440 7.0461 -41.0310 37.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1427225 RMSD=8.803e-10 Dipole=-0.0408403,2.1600685,-0.394803 Quadrupole=-13.5227214,17.444666,-3.9219447,0.6524531,15.9436474,-4.6176306 PG=C01 [X(B1F3H11O6)] 0 -1.2222954585 -0.4525619111 0.235464344 0 -2.4663118412 -0.5012616847 0.9491064093 0 -0.2874483149 0.200658897 1.1079147635 0 -0.7811986258 -1.7870510407 0.0269071959 0 -1.3456079846 0.199267958 -1.0332092884 0 -1.6170294504 1.1194869152 -0.9375419923 0 -2.5011983003 0.4148187286 2.5597418755 0 1.561904452 0.3542946647 0.849501095 0 2.2623347551 -1.2515881718 -0.3490555585 0 2.53736471 1.8447433894 -1.7595965025 0 1.90019155 1.2197495581 -2.1791214494 0 0.848654373 -0.1081142235 -2.7249531704 0 0.0455982655 0.0354332354 -2.1793808487 0 2.0548309033 2.675300886 -1.6678813901 0 1.3055064834 -0.8326706796 -2.2528659348 0 2.4991080858 0.3340757788 0.5954490388 0 2.5528950964 0.936457984 -0.177174463 0 -2.577218457 0.8878231274 3.4049530686 0 -1.6849080161 1.2122240412 3.5761646433 0 1.9360472005 -2.0032067815 -0.8876185321 0 1.0280687532 -2.1264954749 -0.5682604172 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 646.1735248186 21 21 21 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) -0.0200131965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435003 0.000000 1.435899 2.294637 0.000000 1.420888 2.311561 2.315892 0.000000 1.431650 2.382498 2.388329 2.321178 0.000000 2.000774 2.628222 2.606899 3.174388 0.964171 0.000000 2.791094 1.853258 2.656004 3.771191 3.780364 3.675501 0.000000 2.963077 4.119275 1.873629 3.279048 3.467313 3.726213 4.408786 0.000000 3.622534 4.960677 3.276153 3.113063 3.948455 4.584515 5.824883 2.122734 0.000000 4.836623 6.154477 4.348011 5.233965 4.279335 4.296599 6.788850 3.159169 3.413581 0.000000 4.286814 5.640394 4.077857 4.593176 3.590225 3.731275 6.517436 3.167965 3.096417 0.986209 0.000000 3.629263 4.964099 4.009607 3.612199 2.787699 3.283510 6.278772 3.674135 2.991808 2.756322 1.779574 0.000000 2.770771 4.047859 3.308252 2.978716 1.809974 2.341296 5.393458 3.402203 3.149672 3.107848 2.200482 0.981404 0.000000 4.913838 6.113911 4.394903 5.552293 4.254002 4.054197 6.613621 3.459373 4.147628 0.964923 1.550455 3.212423 3.356717 0.000000 3.567359 4.958737 3.860068 3.234586 3.095298 3.752627 6.261663 3.331562 2.171522 2.988199 2.138111 0.978040 1.531788 3.634496 0.000000 3.820632 5.047599 2.836427 3.947509 4.177624 4.462009 5.372898 0.971237 1.860774 2.798181 2.973443 3.734247 3.715990 3.286546 3.301345 0.000000 4.043725 5.341159 3.203187 4.309911 4.058888 4.242632 5.771194 1.541116 2.213936 1.824632 2.124634 3.238324 3.332749 2.343896 2.999048 0.981175 0.000000 3.698393 2.823657 3.315362 4.668172 4.657065 4.453414 0.971542 4.893601 6.487753 7.331250 7.165142 7.092549 6.228204 7.098212 7.074360 5.828297 6.257161 0.000000 3.761090 3.232346 3.011381 4.733875 4.731547 4.515169 1.528169 4.325798 6.087565 6.833595 6.780584 6.918549 6.124197 6.605018 6.863073 5.211698 5.667678 0.964763 0.000000 3.693365 5.001016 3.712561 2.875153 3.954915 4.730546 6.117213 2.952182 0.980533 3.991071 3.472278 2.854750 3.065697 4.744613 1.905685 2.824786 3.086561 6.866862 6.586021 0.000000 2.917562 4.141797 3.155281 1.934656 3.355547 4.203488 5.357089 2.906776 1.528701 4.412255 3.814817 2.959286 2.869650 5.031963 2.142160 3.093960 3.443796 6.153912 5.973571 0.970368 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1142,-.6526,-.1837;-2.5266,-.8443,-.3495;-.9469,.6948,.2838;-.6656,-1.5373,.8337;-.3823,-.9176,-1.3853;-.6356,-.3192,-2.0976;-3.5719,.6687,-.1199;.6388,1.4702,.9122;1.9172,-.0304,1.6995;3.0883,1.5673,-1.0805;2.8586,.6133,-1.1793;2.3803,-1.0964,-1.0574;1.4171,-1.0481,-1.239;2.6742,2.0071,-1.833;2.4144,-1.1675,-.0825;1.5197,1.726,1.2312;2.0678,1.769,.4186;-4.1648,1.432,-.0214;-3.5854,2.1461,.2704;2,-1.0049,1.7705;1.097,-1.3166,1.6001; 1.1588265 0.4959349 0.4584307 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= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 294 294 294 294 294 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142722534363 -783.142722534 1 7.806456444822e+02 -3.164387120449e+03 9.544364851771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1016S Wed Jun 28 09:22:23 2023 -24.64217 -24.64051 -24.64011 -19.12051 -19.11944 -19.11569 -19.11482 -19.11258 -19.11204 -6.85083 -1.19428 -1.15242 -1.14867 -1.01773 -1.00708 -1.00572 -1.00516 -0.99746 -0.98904 -0.57269 -0.53673 -0.53011 -0.52745 -0.52341 -0.51860 -0.51283 -0.49385 -0.49002 -0.43366 -0.42121 -0.41770 -0.41217 -0.40210 -0.39835 -0.39490 -0.38881 -0.38215 -0.37775 -0.36748 -0.35345 -0.32091 -0.31907 -0.31834 -0.31651 -0.31295 -0.30972 -0.00279 0.02316 0.03172 0.03288 0.07191 0.08439 0.09090 0.10632 0.11193 0.12732 0.13398 0.13992 0.14794 0.15223 0.16204 0.16643 0.16856 0.17368 0.18416 0.18569 0.19254 0.19638 0.20350 0.20831 0.21803 0.22303 0.22846 0.23949 0.24711 0.25077 0.25714 0.26352 0.26935 0.27446 0.28067 0.28413 0.29282 0.30020 0.30618 0.31328 0.31654 0.32800 0.34550 0.35620 0.36925 0.38657 0.39939 0.41781 0.43576 0.45402 0.46847 0.49621 0.50205 0.50726 0.52288 0.52612 0.52889 0.54969 0.55296 0.56284 0.56819 0.59178 0.59707 0.62681 0.63648 0.63733 0.66409 0.66583 0.67584 0.77280 0.95625 0.95826 0.96197 0.97125 0.98359 0.99690 0.99929 1.00814 1.02299 1.02805 1.04120 1.05117 1.06452 1.06877 1.08015 1.08742 1.10005 1.13060 1.14704 1.18628 1.22759 1.24130 1.25386 1.26183 1.27372 1.28602 1.30409 1.33097 1.34063 1.35023 1.35323 1.35759 1.36736 1.38894 1.40035 1.40378 1.40675 1.41124 1.43174 1.43710 1.44240 1.45804 1.46893 1.48401 1.48649 1.51156 1.51944 1.54735 1.57256 1.60027 1.62496 1.63259 1.64933 1.67264 1.71416 1.73174 1.74631 1.77160 1.79807 1.83721 1.92902 1.99890 2.03505 2.05573 2.07346 2.09873 2.16838 2.21216 2.22658 2.26496 2.28308 2.30836 2.35847 2.36100 2.39072 2.43375 2.47300 2.47897 2.60009 2.62675 2.64307 2.68654 2.69364 2.71355 2.73939 2.74920 2.76983 2.81632 3.07326 3.08818 3.09781 3.09846 3.12188 3.13334 3.14245 3.15049 3.15279 3.15700 3.16975 3.20607 3.23369 3.31059 3.33395 3.34040 3.35410 3.38341 3.52066 3.67775 3.69200 3.70497 3.75431 3.77929 3.79686 3.80751 3.81025 3.83934 3.84784 3.85066 3.86269 3.88346 3.90352 3.91000 3.93027 3.93868 3.94177 3.95439 3.97042 4.09609 4.20586 4.23552 4.35273 4.64589 4.66346 4.94006 5.01621 5.02845 5.04716 5.07011 5.07751 5.30904 5.34164 5.34914 5.39673 5.44212 5.47074 5.56445 5.64270 5.66363 5.70000 5.70961 5.74244 6.30634 6.33588 6.38224 6.39247 6.43164 6.49257 6.50253 6.64794 6.66784 14.55146 49.88171 49.88319 49.90945 49.92601 49.93688 49.96089 66.82858 66.84062 66.86035 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 B F F F O H H H H O H O H H H O H O H O H 0.991434 -0.466889 -0.490912 -0.486130 -0.773051 0.317807 0.352046 0.328336 0.378511 -0.739807 0.409139 -0.802811 0.419757 0.314221 0.367730 -0.755866 0.416459 -0.688995 0.313040 -0.730109 0.326093 -1.00000 0.6613 3.3817 -4.3918 5.5823 -122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633 -33.7931 13.0339 20.7592 2.2354 -5.8602 -6.5633 68.2827 13.1733 -35.8347 -19.3023 -25.4964 5.6782 -20.8649 15.1870 -10.4369 -14.0448 -3016.3393 -634.6119 -458.0290 143.6093 1.6308 -27.5801 -43.5418 -52.9707 -29.2088 -530.7173 -466.1062 -204.3440 7.0461 -41.0310 37.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1427225 RMSD=8.803e-10 Dipole=-0.0408403,2.1600685,-0.394803 Quadrupole=-13.5227214,17.444666,-3.9219447,0.6524531,15.9436474,-4.6176306 PG=C01 [X(B1F3H11O6)] 0 -1.2222954585 -0.4525619111 0.235464344 0 -2.4663118412 -0.5012616847 0.9491064093 0 -0.2874483149 0.200658897 1.1079147635 0 -0.7811986258 -1.7870510407 0.0269071959 0 -1.3456079846 0.199267958 -1.0332092884 0 -1.6170294504 1.1194869152 -0.9375419923 0 -2.5011983003 0.4148187286 2.5597418755 0 1.561904452 0.3542946647 0.849501095 0 2.2623347551 -1.2515881718 -0.3490555585 0 2.53736471 1.8447433894 -1.7595965025 0 1.90019155 1.2197495581 -2.1791214494 0 0.848654373 -0.1081142235 -2.7249531704 0 0.0455982655 0.0354332354 -2.1793808487 0 2.0548309033 2.675300886 -1.6678813901 0 1.3055064834 -0.8326706796 -2.2528659348 0 2.4991080858 0.3340757788 0.5954490388 0 2.5528950964 0.936457984 -0.177174463 0 -2.577218457 0.8878231274 3.4049530686 0 -1.6849080161 1.2122240412 3.5761646433 0 1.9360472005 -2.0032067815 -0.8876185321 0 1.0280687532 -2.1264954749 -0.5682604172 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,-.4526,.2355;-2.4663,-.5013,.9491;-.2874,.2007,1.1079;-.7812,-1.7871,.0269;-1.3456,.1993,-1.0332;-1.617,1.1195,-.9375;-2.5012,.4148,2.5597;1.5619,.3543,.8495;2.2623,-1.2516,-.3491;2.5374,1.8447,-1.7596;1.9002,1.2197,-2.1791;.8487,-.1081,-2.725;.0456,.0354,-2.1794;2.0548,2.6753,-1.6679;1.3055,-.8327,-2.2529;2.4991,.3341,.5954;2.5529,.9365,-.1772;-2.5772,.8878,3.405;-1.6849,1.2122,3.5762;1.936,-2.0032,-.8876;1.0281,-2.1265,-.5683; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 646.1735248186 21 21 21 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) -0.0200131965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435003 0.000000 1.435899 2.294637 0.000000 1.420888 2.311561 2.315892 0.000000 1.431650 2.382498 2.388329 2.321178 0.000000 2.000774 2.628222 2.606899 3.174388 0.964171 0.000000 2.791094 1.853258 2.656004 3.771191 3.780364 3.675501 0.000000 2.963077 4.119275 1.873629 3.279048 3.467313 3.726213 4.408786 0.000000 3.622534 4.960677 3.276153 3.113063 3.948455 4.584515 5.824883 2.122734 0.000000 4.836623 6.154477 4.348011 5.233965 4.279335 4.296599 6.788850 3.159169 3.413581 0.000000 4.286814 5.640394 4.077857 4.593176 3.590225 3.731275 6.517436 3.167965 3.096417 0.986209 0.000000 3.629263 4.964099 4.009607 3.612199 2.787699 3.283510 6.278772 3.674135 2.991808 2.756322 1.779574 0.000000 2.770771 4.047859 3.308252 2.978716 1.809974 2.341296 5.393458 3.402203 3.149672 3.107848 2.200482 0.981404 0.000000 4.913838 6.113911 4.394903 5.552293 4.254002 4.054197 6.613621 3.459373 4.147628 0.964923 1.550455 3.212423 3.356717 0.000000 3.567359 4.958737 3.860068 3.234586 3.095298 3.752627 6.261663 3.331562 2.171522 2.988199 2.138111 0.978040 1.531788 3.634496 0.000000 3.820632 5.047599 2.836427 3.947509 4.177624 4.462009 5.372898 0.971237 1.860774 2.798181 2.973443 3.734247 3.715990 3.286546 3.301345 0.000000 4.043725 5.341159 3.203187 4.309911 4.058888 4.242632 5.771194 1.541116 2.213936 1.824632 2.124634 3.238324 3.332749 2.343896 2.999048 0.981175 0.000000 3.698393 2.823657 3.315362 4.668172 4.657065 4.453414 0.971542 4.893601 6.487753 7.331250 7.165142 7.092549 6.228204 7.098212 7.074360 5.828297 6.257161 0.000000 3.761090 3.232346 3.011381 4.733875 4.731547 4.515169 1.528169 4.325798 6.087565 6.833595 6.780584 6.918549 6.124197 6.605018 6.863073 5.211698 5.667678 0.964763 0.000000 3.693365 5.001016 3.712561 2.875153 3.954915 4.730546 6.117213 2.952182 0.980533 3.991071 3.472278 2.854750 3.065697 4.744613 1.905685 2.824786 3.086561 6.866862 6.586021 0.000000 2.917562 4.141797 3.155281 1.934656 3.355547 4.203488 5.357089 2.906776 1.528701 4.412255 3.814817 2.959286 2.869650 5.031963 2.142160 3.093960 3.443796 6.153912 5.973571 0.970368 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1142,-.6526,-.1837;-2.5266,-.8443,-.3495;-.9469,.6948,.2838;-.6656,-1.5373,.8337;-.3823,-.9176,-1.3853;-.6356,-.3192,-2.0976;-3.5719,.6687,-.1199;.6388,1.4702,.9122;1.9172,-.0304,1.6995;3.0883,1.5673,-1.0805;2.8586,.6133,-1.1793;2.3803,-1.0964,-1.0574;1.4171,-1.0481,-1.239;2.6742,2.0071,-1.833;2.4144,-1.1675,-.0825;1.5197,1.726,1.2312;2.0678,1.769,.4186;-4.1648,1.432,-.0214;-3.5854,2.1461,.2704;2,-1.0049,1.7705;1.097,-1.3166,1.6001; 1.1588265 0.4959349 0.4584307 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= 489 RedAO= T EigKep= 5.77D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 538 538 538 538 538 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146959965337 -783.180172903146 -0.033212937809 -783.180340270650 -0.000167367503 -783.180496342435 -0.000156071785 -783.180505348247 -0.000009005813 -783.180506256833 -0.000000908585 -783.180506272944 -0.000000016111 -783.180506280232 -0.000000007289 -783.180506280308 -0.000000000076 -783.180506280 9 7.805300421285e+02 -3.164723706011e+03 9.548508893474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1196.200S Wed Jun 28 09:24:53 2023 -24.64026 -24.63862 -24.63807 -19.12017 -19.11936 -19.11532 -19.11447 -19.11162 -19.11064 -6.84071 -1.19054 -1.14941 -1.14573 -1.01631 -1.00567 -1.00418 -1.00331 -0.99541 -0.98741 -0.56928 -0.53460 -0.52834 -0.52560 -0.52169 -0.51710 -0.51074 -0.49107 -0.48710 -0.43234 -0.42026 -0.41696 -0.41169 -0.40169 -0.39791 -0.39492 -0.38843 -0.38145 -0.37714 -0.36654 -0.35235 -0.32094 -0.31948 -0.31842 -0.31625 -0.31286 -0.30955 -0.00321 0.02257 0.03086 0.03223 0.07036 0.08242 0.08977 0.10348 0.10977 0.12535 0.13125 0.13819 0.14366 0.14795 0.15868 0.16249 0.16584 0.17028 0.17919 0.18301 0.18690 0.19231 0.20125 0.20224 0.21348 0.21979 0.22207 0.23140 0.24014 0.24462 0.25190 0.25459 0.25934 0.26929 0.27098 0.27456 0.27936 0.28731 0.29386 0.30072 0.30611 0.31772 0.32935 0.34815 0.36122 0.36489 0.38521 0.39922 0.41009 0.42182 0.42715 0.43567 0.44816 0.46226 0.47575 0.48956 0.49626 0.50944 0.51524 0.52579 0.53432 0.53991 0.56389 0.56834 0.57025 0.57798 0.60058 0.60934 0.61560 0.62231 0.63045 0.64298 0.65751 0.66230 0.66683 0.67915 0.68731 0.70413 0.71438 0.72451 0.73750 0.74687 0.75992 0.76752 0.77360 0.79895 0.80569 0.83524 0.84918 0.86197 0.87880 0.89053 0.89225 0.91646 0.92056 0.92803 0.93201 0.94640 0.95637 0.97519 0.98391 0.99190 0.99607 1.00847 1.01009 1.01369 1.01968 1.03435 1.03872 1.04818 1.05418 1.05882 1.06925 1.08054 1.09854 1.10160 1.10829 1.11812 1.13397 1.14065 1.16119 1.17085 1.17231 1.18281 1.19164 1.19891 1.20592 1.22421 1.22754 1.23514 1.25086 1.25614 1.26148 1.29456 1.29846 1.31052 1.31579 1.31904 1.33870 1.35622 1.36521 1.37550 1.38606 1.40380 1.41897 1.42335 1.43215 1.43621 1.44158 1.46757 1.47523 1.49598 1.50064 1.51319 1.52967 1.53743 1.56064 1.56743 1.57839 1.59151 1.60422 1.61847 1.62642 1.63906 1.64991 1.70714 1.71034 1.72561 1.73969 1.74789 1.76633 1.77910 1.80963 1.83197 1.87948 1.88429 1.93782 1.94159 1.99475 2.00589 2.03536 2.05948 2.11522 2.15736 2.17173 2.18456 2.20892 2.24409 2.25042 2.27541 2.30282 2.31585 2.32956 2.38111 2.50180 2.56394 2.57008 2.66498 2.67701 2.70105 2.71627 2.72920 2.74968 2.76923 2.79047 2.80140 2.81818 2.82684 2.86909 2.89541 2.90924 2.99713 3.02228 3.09611 3.10952 3.14282 3.16153 3.18177 3.19584 3.20212 3.24318 3.25243 3.25882 3.31179 3.32511 3.34147 3.34960 3.36077 3.38535 3.40909 3.43169 3.44735 3.47624 3.48308 3.48700 3.49157 3.49962 3.54209 3.55940 3.57085 3.57451 3.60276 3.63781 3.75719 3.80622 3.84132 3.86625 3.89584 3.91777 3.96872 3.98388 4.03183 4.05766 4.09418 4.11197 4.11968 4.15079 4.16715 4.18938 4.22231 4.22995 4.25291 4.31968 4.32272 4.33740 4.36183 4.39222 4.63491 4.65331 4.66360 4.66406 4.68339 4.69716 4.71345 4.72077 4.73203 4.74350 4.75606 4.78200 4.79003 4.81106 4.83278 4.84142 4.88223 4.88540 4.88852 4.89707 4.92159 4.93698 4.94389 4.99282 4.99663 5.00878 5.01937 5.02495 5.02898 5.03116 5.05272 5.06053 5.08357 5.11883 5.15225 5.17419 5.18813 5.19735 5.20753 5.22207 5.24340 5.25403 5.26446 5.27812 5.29248 5.29758 5.32466 5.33983 5.35623 5.36446 5.38957 5.40033 5.40890 5.41681 5.43995 5.46013 5.46387 5.46685 5.50200 5.52095 5.55641 5.59230 5.59991 5.60570 5.61589 5.61812 5.63312 5.64698 5.69953 5.70819 5.73027 5.75250 5.78621 5.80240 5.82460 5.84714 5.87521 5.92160 5.99645 6.08704 6.40946 6.45721 6.50272 6.53846 6.57364 6.60068 6.65291 6.65741 6.66192 6.67625 6.69511 6.71185 6.73932 6.77482 6.81719 6.85494 6.87089 6.93242 6.94439 6.95855 6.98039 6.99042 6.99748 7.03047 7.04727 7.06068 7.07338 7.09443 7.09793 7.11774 7.13859 7.15648 7.23420 7.31439 7.36083 7.41184 7.42002 7.44538 7.64274 8.06360 8.06918 14.32054 14.34116 14.36129 14.37283 14.37718 14.37898 14.38883 14.39720 14.39841 14.40596 14.40924 14.43826 14.45272 14.45601 14.46970 14.47921 14.48201 14.54552 14.64308 14.66514 14.68078 14.69665 14.71444 14.71726 14.98608 15.06706 15.09133 15.09429 15.09786 15.09941 16.01244 19.34320 19.36263 19.37050 19.37357 19.38831 19.40387 19.40919 19.43573 19.46163 19.50299 19.52444 19.56753 19.59408 19.62428 19.65979 50.01399 50.01760 50.05088 50.05992 50.07077 50.18689 66.98707 67.05691 67.07032 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 B F F F O H H H H O H O H H H O H O H O H 1.327014 -0.542890 -0.512678 -0.540410 -0.942695 0.285254 0.409089 0.379354 0.400856 -0.768828 0.466458 -0.838723 0.470680 0.284528 0.371001 -0.827484 0.442391 -0.750408 0.309190 -0.769811 0.348112 -1.00000 0.7752 3.3050 -4.2111 5.4090 -119.8209 -75.1988 -67.8220 2.1570 -5.3780 -6.2816 -32.2070 12.4151 19.7919 2.1570 -5.3780 -6.2816 65.5421 13.1524 -34.4556 -18.1221 -23.6236 5.8569 -19.5643 14.8542 -9.7199 -13.4516 -2939.7125 -631.2048 -455.8552 134.8220 4.9689 -25.9389 -42.0055 -49.3640 -27.9414 -520.2976 -461.0536 -201.4569 6.5483 -39.4128 35.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF21water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1805063 RMSD=5.741e-09 Dipole=0.0140303,2.0898922,-0.4010116 Quadrupole=-12.7710245,16.6419422,-3.8709177,0.5484045,15.2060231,-4.3444819 PG=C01[X(B1F3H11O6)] 0 -1.2222954585 -0.4525619111 0.235464344 0 -2.4663118412 -0.5012616847 0.9491064093 0 -0.2874483149 0.200658897 1.1079147635 0 -0.7811986258 -1.7870510407 0.0269071959 0 -1.3456079846 0.199267958 -1.0332092884 0 -1.6170294504 1.1194869152 -0.9375419923 0 -2.5011983003 0.4148187286 2.5597418755 0 1.561904452 0.3542946647 0.849501095 0 2.2623347551 -1.2515881718 -0.3490555585 0 2.53736471 1.8447433894 -1.7595965025 0 1.90019155 1.2197495581 -2.1791214494 0 0.848654373 -0.1081142235 -2.7249531704 0 0.0455982655 0.0354332354 -2.1793808487 0 2.0548309033 2.675300886 -1.6678813901 0 1.3055064834 -0.8326706796 -2.2528659348 0 2.4991080858 0.3340757788 0.5954490388 0 2.5528950964 0.936457984 -0.177174463 0 -2.577218457 0.8878231274 3.4049530686 0 -1.6849080161 1.2122240412 3.5761646433 0 1.9360472005 -2.0032067815 -0.8876185321 0 1.0280687532 -2.1264954749 -0.5682604172