Gaussian 16 GINC-FUENTE LAMSABHI Optimization basicity/ CONF62 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2482,-.1386,-.6734;.5578,1.142,-.2318;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8741,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9095,.0024;2.501,-1.4961,-.5762;-2.9301,.893,-.4657;-2.6816,1.8546,-.2184;3.3213,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2675,3.805,-.6763;3.4663,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141367/Gau-29803.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141367/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF62 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3895 1.4375 1.3993 1.4507 1.5935 1.4982 0.9643 1.0311 0.9701 0.9672 0.9648 0.9646 0.9947 1.104 1.0236 1.0231 1.5295 1.3221 1.5335 0.9646 0.967 0.9654 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 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7066 109.5786 108.6137 107.588 109.2997 112.974 120.4507 113.8664 112.7773 107.4017 106.9933 108.8194 106.7431 106.4007 105.9244 108.361 105.8124 104.4879 108.0724 108.5144 105.4434 108.9398 108.0658 104.5022 104.6626 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 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0348 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 172.5567 177.214 179.2835 175.5693 184.4068 181.1787 179.2955 180.8151 181.3909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 89.9202 -28.6656 -151.6793 -61.1676 176.1167 -179.626 57.6583 60.6248 -62.091 71.017 -44.1158 64.7256 -49.0606 -170.2443 75.9695 -98.568 147.3862 16.5716 -97.4743 -37.1633 73.7888 75.7035 -173.3443 -92.9324 17.3026 154.1596 -95.6053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 664.4807961343 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 48 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00253 0.00326 0.00547 0.00642 0.00947 0.00994 0.01734 0.01841 0.02460 0.02779 0.03080 0.03417 0.03537 0.03866 0.04216 0.04354 0.04662 0.05479 0.06260 0.06601 0.06702 0.07212 0.08107 0.08237 0.08562 0.09034 0.10306 0.10718 0.11009 0.11722 0.11987 0.12423 0.14036 0.14805 0.15489 0.15663 0.16045 0.16461 0.16848 0.19390 0.22242 0.26724 0.30420 0.32796 0.38288 0.39635 0.40821 0.42320 0.43386 0.44517 0.48024 0.49916 0.53413 0.54050 0.54373 0.54489 0.54607 0.54667 0.54723 0.58172 0.80731 1.18829 -4.63605344e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.66420 2.70770 2.73192 2.71359 3.20270 2.94396 1.82456 1.93286 1.83580 1.84458 1.83706 1.82660 1.86732 2.08992 1.92673 1.92709 2.97723 2.52580 2.97163 1.82672 1.82975 1.83878 1.90159 1.88129 1.91324 1.86317 1.94568 1.95669 2.11105 1.96738 1.96265 1.93721 1.87954 1.91637 1.83699 1.81194 1.81312 1.86321 1.72453 1.83994 1.94964 1.81250 1.85522 1.93583 1.95569 1.84208 1.72302 2.98890 2.87574 2.92787 3.04425 2.92160 3.26870 3.17763 3.14929 3.12659 3.12966 1.13154 -0.89567 -3.03790 -1.04721 3.03000 3.12904 0.92307 1.04135 -1.16462 2.31074 0.31664 1.01004 -0.89470 -3.07326 1.30518 -1.94352 2.37014 0.05650 -1.91303 -0.41203 1.48616 1.44898 -2.93601 -1.56895 0.33297 2.85536 -1.52589 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00037 0.00005 -0.00004 0.00017 -0.00106 -0.00376 0.00001 0.00087 0.00003 -0.00007 -0.00008 -0.00002 0.00011 -0.00201 0.00013 -0.00008 -0.00078 0.00363 0.00003 -0.00001 -0.00004 -0.00005 0.00027 0.00013 -0.00005 -0.00028 -0.00015 0.00010 0.00083 -0.00138 -0.00000 0.00094 0.00016 -0.00018 -0.00010 0.00013 0.00042 0.00017 0.00018 -0.00000 -0.00016 -0.00027 -0.00008 0.00045 -0.00053 0.00004 0.00027 0.00060 0.00016 0.00026 -0.00011 0.00036 -0.00142 -0.00036 0.00055 0.00002 0.00031 0.00104 0.00091 0.00106 0.00001 -0.00013 -0.00019 -0.00033 0.00020 0.00007 -0.00082 -0.00060 0.00315 0.00257 0.00316 0.00257 -0.00074 -0.00070 -0.00073 -0.00069 -0.00140 -0.00128 -0.00082 -0.00071 -0.00278 -0.00265 -0.00319 -0.00306 0.00039 0.00004 0.00007 -0.00025 0.00096 0.00422 -0.00001 -0.00096 -0.00005 0.00010 0.00008 0.00002 -0.00011 0.00250 -0.00006 0.00016 0.00048 -0.00439 -0.00048 0.00001 0.00006 0.00004 -0.00027 -0.00016 0.00006 0.00023 0.00015 -0.00002 -0.00084 0.00136 -0.00002 -0.00115 -0.00021 0.00014 -0.00006 -0.00011 -0.00040 -0.00009 -0.00022 0.00000 0.00017 0.00037 0.00007 -0.00078 0.00061 -0.00002 -0.00006 -0.00072 -0.00019 -0.00032 0.00015 -0.00033 0.00147 0.00031 -0.00039 0.00010 -0.00023 -0.00163 -0.00142 -0.00164 0.00005 0.00051 0.00026 0.00072 -0.00013 0.00034 0.00113 0.00107 -0.00285 -0.00233 -0.00306 -0.00255 0.00072 0.00078 0.00059 0.00065 0.00136 0.00124 0.00082 0.00070 0.00245 0.00246 0.00281 0.00282 0.00002 0.00009 0.00003 -0.00009 -0.00009 0.00045 0.00001 -0.00008 -0.00002 0.00003 0.00000 0.00000 -0.00000 0.00050 0.00007 0.00008 -0.00030 -0.00076 -0.00044 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00005 -0.00000 0.00009 -0.00001 -0.00002 -0.00003 -0.00021 -0.00005 -0.00004 -0.00016 0.00002 0.00002 0.00007 -0.00004 0.00000 0.00001 0.00009 -0.00001 -0.00033 0.00008 0.00001 0.00021 -0.00012 -0.00003 -0.00006 0.00004 0.00003 0.00004 -0.00005 0.00016 0.00012 0.00008 -0.00059 -0.00051 -0.00058 0.00006 0.00039 0.00006 0.00039 0.00008 0.00040 0.00032 0.00047 0.00030 0.00023 0.00009 0.00003 -0.00002 0.00008 -0.00014 -0.00004 -0.00003 -0.00004 -0.00000 -0.00001 -0.00033 -0.00019 -0.00039 -0.00025 2.66422 2.70779 2.73195 2.71351 3.20261 2.94441 1.82456 1.93278 1.83579 1.84461 1.83706 1.82660 1.86732 2.09041 1.92680 1.92717 2.97693 2.52504 2.97119 1.82672 1.82976 1.83877 1.90158 1.88125 1.91325 1.86312 1.94567 1.95678 2.11105 1.96736 1.96263 1.93700 1.87950 1.91633 1.83684 1.81196 1.81314 1.86329 1.72449 1.83994 1.94965 1.81260 1.85521 1.93550 1.95577 1.84209 1.72323 2.98878 2.87571 2.92781 3.04429 2.92163 3.26874 3.17759 3.14945 3.12671 3.12974 1.13095 -0.89617 -3.03848 -1.04715 3.03039 3.12910 0.92346 1.04143 -1.16422 2.31106 0.31711 1.01034 -0.89447 -3.07317 1.30521 -1.94354 2.37021 0.05636 -1.91307 -0.41206 1.48612 1.44898 -2.93602 -1.56928 0.33278 2.85497 -1.52614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001138 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.283885e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4098 1.4329 1.4457 1.436 1.6948 1.5579 0.9655 1.0228 0.9715 0.9761 0.9721 0.9666 0.9881 1.1059 1.0196 1.0198 1.5755 1.3366 1.5725 0.9667 0.9683 0.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.953 107.7901 109.6205 106.7517 111.479 112.1102 120.9545 112.7224 112.4518 110.9938 107.6899 109.8001 105.252 103.8164 103.884 106.7541 98.8084 105.4209 111.7063 103.8487 106.2963 110.9149 112.0527 105.5435 98.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 13 11 13 5 3 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 9 8 1 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.768 167.7547 174.4228 167.3953 187.2825 182.065 180.4411 179.1404 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 64.8324 -51.3178 -174.059 -60.0009 173.6064 179.2806 52.8879 59.6648 -66.7279 132.3958 18.1422 57.8709 -51.2626 -176.085 74.7815 -111.3556 135.7988 3.237 -109.6086 -23.6075 85.1509 83.0207 -168.221 -89.8945 19.078 163.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201223984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2482,-.1386,-.6734;.5578,1.1419,-.2317;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8742,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9094,.0024;2.501,-1.4961,-.5762;-2.9302,.893,-.4657;-2.6816,1.8546,-.2184;3.3214,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2674,3.805,-.6763;3.4662,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; 0.000000 1.389485 0.000000 1.437508 2.297459 0.000000 1.399277 2.278530 2.289110 0.000000 1.450739 2.306974 2.355757 2.376401 0.000000 2.471488 2.850141 3.721147 2.929397 1.498246 0.000000 3.817089 4.554500 3.044344 3.369400 4.973676 6.076160 0.000000 3.595493 3.203242 3.653853 3.298786 5.026727 5.640724 3.351086 0.000000 3.830254 2.841628 5.027150 4.376128 3.820556 3.122214 7.270676 5.277883 0.000000 4.584834 5.130527 5.807181 3.791342 4.310874 3.390932 6.749841 6.505187 5.179578 0.000000 3.505040 4.040881 2.582860 3.364907 4.748132 5.918860 0.970118 2.878724 6.825075 7.017809 0.000000 2.631980 3.294531 1.593464 2.751070 3.807406 5.050346 1.579419 3.018959 6.121796 6.476068 0.994684 0.000000 3.348003 3.504637 4.681027 3.578398 2.526873 1.031085 6.876049 6.166195 2.949916 3.000171 6.753434 5.934388 0.000000 3.572609 3.316881 4.926968 3.941018 2.964368 1.645244 7.218205 6.040334 2.018531 3.684783 6.983497 6.181775 1.023575 0.000000 3.614158 3.814961 3.014450 3.368186 5.008554 6.005394 1.688438 1.869686 6.442742 6.979229 1.103961 1.685468 6.741235 6.843356 0.000000 3.465233 3.709781 4.848539 3.280986 2.945020 1.639773 6.630033 5.919481 3.337873 2.049266 6.617659 5.893779 1.023147 1.659614 6.547384 0.000000 4.300011 3.536207 5.567808 4.802872 3.988295 2.985678 7.893083 6.112316 0.964835 4.943179 7.513072 6.762838 2.552298 1.529489 7.204035 3.039448 0.000000 4.677632 3.907860 5.822902 5.393605 4.203056 3.317871 8.378175 6.692265 1.525432 5.682442 7.935384 7.130885 2.993876 2.045738 7.689748 3.694447 0.964564 0.000000 4.133309 3.935229 3.883698 3.811085 5.583933 6.351139 2.895446 0.967224 6.197615 7.157185 2.425996 2.868117 6.948058 6.892850 1.322139 6.695811 7.029270 7.579647 0.000000 4.665547 4.285760 4.292587 4.570954 6.097872 6.913382 3.526565 1.539055 6.474947 7.987566 2.885624 3.326844 7.528689 7.383285 1.874309 7.366322 7.363100 7.838120 0.966984 0.000000 4.040378 4.384388 5.354827 3.294614 3.924178 2.964420 6.427643 5.779738 4.325686 0.964570 6.589367 6.042911 2.554659 3.050496 6.439725 1.533518 4.173744 4.978488 6.502221 7.289983 0.000000 3.458800 3.914406 4.682490 2.490757 3.623622 3.019051 5.498160 4.982385 4.438655 1.526007 5.693870 5.206296 2.925180 3.414558 5.543789 2.008254 4.485520 5.292606 5.646429 6.471772 0.965371 0.000000 2.029224 3.162685 2.574259 2.644977 0.964310 2.009679 4.922851 5.563647 4.733792 4.313173 4.838904 3.911662 2.977802 3.635135 5.275172 3.296365 4.819676 5.024485 6.015254 6.586954 4.132166 3.813739 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2962,-.1202,-.7258;-.0961,-1.2517,.0554;-1.5086,-.2889,-1.4796;-.4641,.9965,.1006;.822,.015,-1.6401;2.1449,.1883,-.9585;-3.7789,1.3968,-.3518;-2.5845,-.6814,1.9901;2.3936,-2.1732,1.0689;2.6638,2.9956,.8713;-3.7427,.4286,-.4002;-2.9049,.1928,-.8817;3.0096,.3044,-.409;3.1505,-.5739,.0972;-3.6464,.0242,.6225;2.8121,1.0413,.2728;3.2907,-1.9075,.8329;3.5794,-2.5718,.1959;-3.5181,-.4791,1.8383;-3.9754,-1.3304,1.8754;2.4003,2.1487,1.2504;1.4356,2.1584,1.2165;.7154,.7509,-2.2541; 1.1859370 0.4194804 0.4127605 -24.65739 -24.64296 -24.64280 -19.19991 -19.17646 -19.17311 -19.15442 -19.15400 -19.12764 -6.85537 -1.20771 -1.16529 -1.15738 -1.10279 -1.08134 -1.06248 -1.04478 -1.03862 -1.01345 -0.60370 -0.59396 -0.57688 -0.57506 -0.57334 -0.57175 -0.55498 -0.55405 -0.53471 -0.50920 -0.50188 -0.46072 -0.44940 -0.43257 -0.42538 -0.42347 -0.41804 -0.41277 -0.40681 -0.39506 -0.38918 -0.37468 -0.37021 -0.36584 -0.35335 -0.34636 -0.32955 -0.01198 0.00807 0.01794 0.02383 0.05585 0.06715 0.07405 0.09801 0.10529 0.10982 0.11822 0.12686 0.13478 0.13701 0.14188 0.14949 0.15308 0.15809 0.16178 0.16676 0.17077 0.18342 0.18826 0.19386 0.19569 0.20332 0.21030 0.21914 0.22380 0.22970 0.23560 0.24300 0.25565 0.26030 0.26928 0.27941 0.28807 0.29610 0.29794 0.29900 0.30220 0.30698 0.32080 0.33728 0.34045 0.35373 0.35889 0.37039 0.37199 0.39493 0.40063 0.42370 0.43385 0.46460 0.46806 0.47435 0.48811 0.49255 0.50195 0.50587 0.51837 0.52731 0.53593 0.54769 0.56037 0.57569 0.57896 0.58712 0.60730 0.61307 0.62646 0.66420 0.67513 0.75001 0.88228 0.89467 0.92403 0.92983 0.94708 0.94851 0.96742 0.96888 0.97978 0.98746 0.99537 1.00806 1.02044 1.03184 1.03906 1.05509 1.06464 1.08353 1.11648 1.16035 1.17155 1.17630 1.18065 1.20314 1.24753 1.24917 1.26825 1.28348 1.30646 1.31192 1.34926 1.35120 1.36317 1.37730 1.39279 1.40139 1.40572 1.41558 1.43055 1.44109 1.45133 1.46370 1.46965 1.49092 1.51984 1.53850 1.55409 1.57887 1.59394 1.60821 1.62918 1.64229 1.65286 1.66489 1.67321 1.67760 1.71179 1.74072 1.79119 1.81747 1.86372 1.86883 1.88433 1.93273 1.96327 1.97418 1.98231 1.98580 2.00523 2.03121 2.04673 2.05273 2.09958 2.14125 2.18827 2.23956 2.25108 2.30300 2.30870 2.33000 2.36663 2.42557 2.49011 2.53184 2.57195 2.59411 2.59653 2.62154 2.62307 2.65804 2.67375 2.72518 2.77538 2.79020 2.82088 2.85979 3.11386 3.11903 3.12599 3.13239 3.14471 3.14728 3.18763 3.20376 3.21675 3.24659 3.26755 3.28457 3.28898 3.29210 3.29626 3.30287 3.46180 3.47823 3.50373 3.64519 3.65424 3.68664 3.76251 3.78382 3.79052 3.80020 3.82091 3.83376 3.83691 3.84000 3.86030 3.86148 3.87447 3.88148 3.89399 3.90916 3.91821 3.96368 4.03873 4.09883 4.23257 4.25748 4.37766 4.64955 4.65950 4.93461 4.94220 4.96213 5.03634 5.10070 5.13798 5.27994 5.31375 5.35226 5.39715 5.54067 5.56555 5.58545 5.59109 5.61612 5.75181 5.76772 5.85666 6.29911 6.31106 6.35304 6.39555 6.44564 6.48334 6.51881 6.57491 6.63511 14.56752 49.82976 49.84405 49.86239 49.87312 49.90025 49.95228 66.82686 66.83752 66.84847 1-A. -4.1975 2.0903 2.3285 5.2355 -10.0883 -31.6847 -57.2025 -0.1811 -13.2265 -9.5990 22.9035 1.3072 -24.2107 -0.1811 -13.2265 -9.5990 -117.7031 16.2753 -2.3221 28.6957 -15.9974 15.8320 -22.8827 -2.3693 10.9283 27.5431 -1666.0028 -276.7252 -468.6056 -20.6389 -175.9917 7.3725 2.0725 -50.5319 -58.9757 -162.3631 -465.0998 -149.5465 -60.8309 -26.5755 36.6683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5593;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; 0.000000 1.409833 0.000000 1.432855 2.313638 0.000000 1.445670 2.307168 2.310220 0.000000 1.435970 2.325776 2.371046 2.390543 0.000000 2.493431 2.868095 3.773608 2.929280 1.557877 0.000000 4.169604 4.616720 3.167352 4.047950 5.409513 6.615769 0.000000 2.871624 3.075137 3.233375 1.876393 4.143406 4.613505 3.354202 0.000000 3.036875 1.953622 4.191697 3.655304 3.233744 2.807313 6.504741 4.403118 0.000000 4.307999 4.876251 5.474741 3.345776 4.188188 3.380729 7.163198 4.334538 4.963073 0.000000 3.522106 3.763257 2.660522 3.516211 4.852322 5.989324 0.971465 2.799523 5.614971 6.741477 0.000000 2.724617 3.142196 1.694797 2.986478 3.971449 5.215206 1.582264 2.839548 5.076927 6.309519 0.988142 0.000000 3.312292 3.432312 4.677642 3.501618 2.568582 1.022826 7.369776 5.004257 2.820826 3.103954 6.706219 6.007003 0.000000 3.401265 3.091573 4.783011 3.729587 2.915817 1.607425 7.408605 4.992498 1.973889 3.735199 6.649348 6.000619 1.019583 0.000000 3.409942 3.578970 2.979124 3.022910 4.812025 5.718693 1.701383 1.834078 5.282593 6.030989 1.105936 1.665679 6.311041 6.242846 0.000000 3.377518 3.604664 4.768383 3.130267 2.929276 1.608316 7.152831 4.496830 3.195253 2.132725 6.531098 5.926323 1.019772 1.636743 5.997633 0.000000 3.783336 2.867531 5.033095 4.274075 3.723529 2.893264 7.412102 5.094226 0.972130 4.917479 6.536463 5.995690 2.580924 1.575480 6.144993 3.017992 0.000000 4.330446 3.379748 5.469739 5.033474 4.112132 3.354419 7.981463 5.918709 1.542471 5.748671 7.093731 6.505520 3.097527 2.131451 6.814667 3.735898 0.966657 0.000000 3.614664 3.692837 3.687567 2.785872 4.968667 5.538997 2.932483 0.976108 5.072920 5.240833 2.439598 2.818509 5.944564 5.870291 1.336597 5.455595 5.813064 6.606230 0.000000 4.022903 3.755186 4.229740 3.329344 5.386112 5.812956 3.565566 1.555869 4.881691 5.591979 2.940357 3.372050 6.114482 5.887242 1.909977 5.647770 5.598166 6.381630 0.968260 0.000000 3.719927 4.079302 4.988191 2.835546 3.740529 2.887854 6.752586 3.775260 4.062581 0.966594 6.224732 5.799755 2.577297 3.013785 5.498606 1.572521 4.043474 4.916530 4.700898 4.942930 0.000000 2.962286 3.470096 4.134275 1.904104 3.232049 2.788145 5.786810 2.906323 3.893220 1.544404 5.281999 4.862922 2.814748 3.211350 4.577618 1.970707 4.106975 4.987880 3.856465 4.203807 0.973041 0.000000 2.013260 3.178805 2.562071 2.676337 0.965514 2.106413 5.481166 4.497351 4.187338 4.251346 5.078728 4.174278 3.091427 3.655443 5.100797 3.349742 4.632508 5.017424 5.312535 5.865266 4.011948 3.485805 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.248,.7072,.5025;-.0118,1.0068,-.8547;-1.475,1.3257,.9089;-.445,-.7208,.6119;.8585,1.1625,1.2965;2.2058,.4942,.8904;-4.3833,.1866,.3829;-1.6712,-1.562,-.5324;1.6837,.9799,-1.8248;2.0355,-2.8568,1.3038;-3.6724,.3755,-.2517;-2.9554,.8519,.2335;2.9831,-.021,.4702;2.9713,.2739,-.5057;-3.2134,-.5711,-.5928;2.6711,-.9918,.4877;2.6246,.7752,-1.9585;3.0466,1.6225,-2.1546;-2.5483,-1.6755,-.9456;-2.3975,-1.6976,-1.9017;1.8747,-2.3476,.4981;.9747,-1.9895,.5913;.6967,1.0672,2.2436; 1.1740726 0.5358278 0.4901638 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.65144058e+00 8.22368389e-01 9.16115954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.005680379 0.000630464 -0.006098603 0.002443900 0.009495534 0.003237752 0.005478248 -0.002982181 -0.004560488 -0.002168416 -0.006625803 0.007350204 -0.001871762 0.000479723 -0.001762467 0.000589637 0.000049892 0.000814615 0.000567414 -0.001311212 0.000466763 -0.002486562 0.000876013 0.000555173 0.002957609 -0.000269958 0.001349665 -0.002565506 -0.001891924 0.000233548 -0.000729863 -0.000669394 -0.000500860 0.000563651 -0.000044111 0.000207770 -0.001265014 0.000873261 0.000720900 -0.000872052 -0.002460241 -0.000614926 0.000157357 -0.001383313 -0.001706547 -0.000123827 0.001623276 -0.001950040 -0.001309357 0.000833830 0.001199501 -0.000734904 0.002225945 -0.002161156 0.000496946 0.000541932 0.001639838 0.002089243 0.001407020 0.000477843 -0.000494922 0.000743175 0.001141637 0.003940524 -0.000680694 0.000273839 0.001018033 -0.001461233 -0.000313962 0.009495534 0.002540296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017122360157 -784.017131584609 -0.000009224452 -784.017131495166 0.000000089443 -784.017131766464 -0.000000271298 -784.017131767912 -0.000000001448 -784.017131768055 -0.000000000143 -784.017131768119 -0.000000000063 -784.017131768 7 7.814094600991e+02 -3.230450786206e+03 9.721412198920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14435.400S Wed Jun 28 15:00:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.993242 -0.455070 -0.458806 -0.438705 -0.822179 0.555224 0.361247 0.354524 0.332530 0.333999 -0.552848 0.409912 -0.770110 0.533509 0.585422 0.515108 -0.613998 0.329684 -0.591020 0.353332 -0.616520 0.332777 0.328744 1.00000 -24.66162 -24.65984 -24.65545 -19.20557 -19.18542 -19.17010 -19.14840 -19.14815 -19.13369 -6.87002 -1.21272 -1.17089 -1.16804 -1.10599 -1.09152 -1.05627 -1.03667 -1.03307 -1.02012 -0.60606 -0.59495 -0.58513 -0.58026 -0.57514 -0.57048 -0.55842 -0.55237 -0.53487 -0.51629 -0.50783 -0.45796 -0.45416 -0.44011 -0.42961 -0.42635 -0.42198 -0.41521 -0.41229 -0.39978 -0.39663 -0.38556 -0.37592 -0.36696 -0.34930 -0.34311 -0.33615 -0.01058 0.01292 0.02101 0.02470 0.06173 0.07003 0.08052 0.09987 0.10332 0.11253 0.12374 0.13027 0.13494 0.14392 0.14947 0.15539 0.15903 0.16334 0.16659 0.16911 0.17878 0.18130 0.18629 0.19903 0.20431 0.20492 0.21623 0.22083 0.23363 0.24271 0.24548 0.25053 0.25480 0.26273 0.26721 0.27750 0.27767 0.28526 0.28981 0.29852 0.30402 0.31112 0.32781 0.33328 0.33818 0.36235 0.37857 0.38049 0.39381 0.40708 0.40919 0.43092 0.46726 0.47141 0.48198 0.49353 0.49756 0.50104 0.50496 0.51035 0.51722 0.53622 0.54423 0.54607 0.55251 0.58450 0.59678 0.59978 0.61464 0.63099 0.64273 0.67391 0.67860 0.76399 0.88872 0.90831 0.92582 0.93890 0.94092 0.95785 0.97466 0.97501 0.99851 1.00369 1.01390 1.01731 1.03547 1.04623 1.05176 1.06710 1.08072 1.09361 1.11109 1.15833 1.18258 1.18694 1.20284 1.21019 1.25325 1.26563 1.27409 1.28082 1.28857 1.31931 1.34849 1.35840 1.37096 1.37347 1.38872 1.40014 1.40296 1.41443 1.43113 1.43806 1.44217 1.44804 1.45765 1.47478 1.48529 1.52844 1.53158 1.56776 1.58331 1.58913 1.62919 1.63759 1.66956 1.69556 1.70669 1.71234 1.71982 1.73108 1.78211 1.81639 1.83592 1.85762 1.91274 1.94381 1.97338 1.98926 2.00235 2.00603 2.01355 2.06792 2.12590 2.14785 2.16075 2.17302 2.20655 2.23969 2.25548 2.29572 2.33104 2.36777 2.38790 2.42754 2.47588 2.54228 2.60933 2.61213 2.62085 2.64621 2.66418 2.69660 2.70615 2.72965 2.76030 2.78921 2.82488 2.86983 3.09138 3.09925 3.11010 3.12914 3.14751 3.15440 3.16490 3.19204 3.20594 3.22553 3.26203 3.27194 3.28722 3.30178 3.31683 3.31830 3.45055 3.45761 3.51055 3.66571 3.67075 3.69133 3.76363 3.78112 3.79714 3.80077 3.81759 3.82716 3.83251 3.83800 3.84409 3.86128 3.87899 3.88121 3.89704 3.90434 3.91432 3.94072 3.95928 4.07759 4.19820 4.21225 4.35115 4.64089 4.65656 4.94375 4.95721 4.96272 5.04656 5.09509 5.15267 5.28965 5.30539 5.35792 5.37722 5.53932 5.58428 5.60197 5.60774 5.61605 5.67122 5.68158 5.80752 6.29767 6.31222 6.38022 6.41732 6.44471 6.55084 6.57681 6.62969 6.64382 14.53640 49.82002 49.84330 49.86339 49.87249 49.89922 49.95000 66.82513 66.83473 66.83829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.074547 -0.482989 -0.460226 -0.504358 -0.766943 0.521350 0.376129 0.362446 0.344310 0.339553 -0.509890 0.382330 -0.653869 0.488497 0.565269 0.481814 -0.650174 0.336623 -0.611914 0.348207 -0.654075 0.342173 0.331192 1.00000 -1.63298990e+00 -1.01515467e+00 5.54736296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1506 -2.5803 1.4100 5.0866 -13.9530 -53.6102 -45.2673 6.3246 3.3238 -5.9796 23.6571 -16.0000 -7.6572 6.3246 3.3238 -5.9796 -131.0293 -12.4928 9.5846 23.9640 11.7381 5.4437 -2.3850 -5.0141 1.4542 -38.9693 -1008.7346 -560.4081 -334.8429 41.6727 -118.8182 -14.0549 -79.3078 54.6883 -0.4650 -332.4489 -289.3934 -99.8947 -48.7904 17.1415 43.6617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0171318 2.45E-9 1.05E-5 13.6655154,0.1649299,-13.8304453,-7.8426701,5.2748044,-3.3553297 C01 [X(B1F3H13O6)] 1.0541717 -1.5244112 0.7548642 -0.000021349 0.000019824 -0.000002219 -0.000006166 -0.000001873 0.000001840 0.000015926 -0.000013874 0.000001521 0.000009775 -0.000006659 0.000006734 0.000015544 -0.000006403 -0.000007789 -0.000006174 -0.000009388 0.000003922 0.000007310 0.000018522 -0.000000827 0.000000327 0.000010939 0.000000695 -0.000011178 0.000003475 -0.000003269 0.000006891 -0.000007636 0.000007294 0.000015485 0.000010709 -0.000013506 -0.000002751 0.000016714 -0.000004045 -0.000001262 -0.000017558 -0.000003354 -0.000005233 0.000003352 -0.000000975 -0.000001563 0.000019141 0.000013924 -0.000003985 -0.000017940 0.000022771 -0.000014563 -0.000020089 -0.000007311 -0.000017496 -0.000007565 -0.000004738 0.000005671 0.000004413 -0.000004380 0.000006441 0.000018721 -0.000005383 0.000003501 0.000000211 -0.000016557 0.000004193 -0.000005090 0.000007428 0.000000655 -0.000011947 0.000008224 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5592;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; Gaussian 16 GINC-FUENTE LAMSABHI Optimization basicity/ CONF62 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5593;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; Optimization basicity/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF62/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4098 1.4329 1.4457 1.436 1.6948 1.5579 0.9655 1.0228 0.9715 0.9761 0.9721 0.9666 0.9881 1.1059 1.0196 1.0198 1.5755 1.3366 1.5725 0.9667 0.9683 0.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.953 107.7901 109.6205 106.7517 111.479 112.1102 120.9545 112.7224 112.4518 110.9938 107.6899 109.8001 105.252 103.8164 103.884 106.7541 98.8084 105.4209 111.7063 103.8487 106.2963 110.9149 112.0527 105.5435 98.722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.768 167.7547 174.4228 167.3953 187.2825 182.065 180.4411 179.1404 179.3162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 64.8324 -51.3178 -174.059 -60.0009 173.6064 179.2806 52.8879 59.6648 -66.7279 132.3958 18.1422 57.8709 -51.2626 -176.085 74.7815 -111.3556 135.7988 3.237 -109.6086 -23.6075 85.1509 83.0207 -168.221 -89.8945 19.078 163.6003 -87.4273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00194 0.00243 0.00288 0.00430 0.00571 0.00770 0.00774 0.01001 0.01156 0.01482 0.01719 0.01847 0.02023 0.02141 0.02257 0.02461 0.02761 0.03199 0.03330 0.03537 0.03568 0.03774 0.03879 0.04265 0.04389 0.04772 0.05764 0.05916 0.06389 0.06568 0.07293 0.07478 0.08095 0.08415 0.08595 0.08862 0.08969 0.10750 0.11418 0.14538 0.16145 0.19041 0.22554 0.25006 0.27885 0.29523 0.33546 0.34913 0.37318 0.38769 0.40355 0.43983 0.47618 0.48800 0.49658 0.50562 0.51778 0.52223 0.52254 0.52422 0.63103 0.90677 Angle between quadratic step and forces= 60.10 degrees. 1 2 0.00091082 0.00000037 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.66420 2.70770 2.73192 2.71359 3.20270 2.94396 1.82456 1.93286 1.83580 1.84458 1.83706 1.82660 1.86732 2.08992 1.92673 1.92709 2.97723 2.52580 2.97163 1.82672 1.82975 1.83878 1.90159 1.88129 1.91324 1.86317 1.94568 1.95669 2.11105 1.96738 1.96265 1.93721 1.87954 1.91637 1.83699 1.81194 1.81312 1.86321 1.72453 1.83994 1.94964 1.81250 1.85522 1.93583 1.95569 1.84208 1.72302 2.98890 2.87574 2.92787 3.04425 2.92160 3.26870 3.17763 3.14929 3.12659 3.12966 1.13154 -0.89567 -3.03790 -1.04721 3.03000 3.12904 0.92307 1.04135 -1.16462 2.31074 0.31664 1.01004 -0.89470 -3.07326 1.30518 -1.94352 2.37014 0.05650 -1.91303 -0.41203 1.48616 1.44898 -2.93601 -1.56895 0.33297 2.85536 -1.52589 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00013 0.00009 -0.00008 -0.00023 0.00073 0.00001 -0.00015 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00060 0.00010 0.00018 -0.00056 -0.00100 -0.00099 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00007 -0.00012 -0.00003 0.00005 0.00013 -0.00017 -0.00007 -0.00028 -0.00008 -0.00003 -0.00019 -0.00000 0.00001 0.00002 0.00035 0.00003 0.00008 0.00022 0.00005 -0.00018 0.00024 0.00009 0.00049 -0.00013 -0.00012 0.00022 0.00007 0.00022 0.00016 -0.00035 0.00018 0.00001 0.00003 -0.00065 -0.00060 -0.00056 0.00052 0.00109 0.00047 0.00104 0.00061 0.00118 0.00015 0.00040 0.00064 0.00065 0.00019 0.00020 0.00011 0.00000 -0.00008 -0.00019 -0.00052 -0.00025 -0.00047 -0.00020 -0.00129 -0.00084 -0.00135 -0.00090 -0.00007 0.00013 0.00009 -0.00008 -0.00023 0.00073 0.00001 -0.00015 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00060 0.00010 0.00018 -0.00056 -0.00100 -0.00099 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00007 -0.00012 -0.00003 0.00005 0.00013 -0.00017 -0.00007 -0.00028 -0.00008 -0.00003 -0.00019 -0.00000 0.00001 0.00002 0.00035 0.00003 0.00008 0.00022 0.00005 -0.00018 0.00024 0.00009 0.00049 -0.00013 -0.00012 0.00022 0.00007 0.00022 0.00016 -0.00035 0.00018 0.00001 0.00003 -0.00065 -0.00060 -0.00056 0.00052 0.00109 0.00047 0.00104 0.00061 0.00118 0.00015 0.00040 0.00064 0.00065 0.00019 0.00020 0.00011 0.00000 -0.00008 -0.00019 -0.00052 -0.00025 -0.00047 -0.00020 -0.00129 -0.00084 -0.00135 -0.00090 2.66413 2.70783 2.73201 2.71351 3.20247 2.94469 1.82456 1.93271 1.83579 1.84461 1.83704 1.82660 1.86732 2.09051 1.92683 1.92727 2.97666 2.52480 2.97064 1.82672 1.82976 1.83878 1.90161 1.88130 1.91331 1.86305 1.94565 1.95674 2.11118 1.96721 1.96259 1.93693 1.87946 1.91634 1.83681 1.81194 1.81313 1.86323 1.72488 1.83997 1.94972 1.81272 1.85527 1.93565 1.95593 1.84217 1.72352 2.98877 2.87563 2.92809 3.04433 2.92182 3.26886 3.17728 3.14947 3.12660 3.12969 1.13089 -0.89627 -3.03847 -1.04669 3.03109 3.12951 0.92411 1.04196 -1.16344 2.31089 0.31704 1.01067 -0.89405 -3.07308 1.30538 -1.94341 2.37014 0.05642 -1.91322 -0.41255 1.48591 1.44852 -2.93621 -1.57025 0.33214 2.85401 -1.52679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.002733 0.000911 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.358342e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 692.8947483333 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224316047 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409833 0.000000 1.432855 2.313638 0.000000 1.445670 2.307168 2.310220 0.000000 1.435970 2.325776 2.371046 2.390543 0.000000 2.493431 2.868095 3.773608 2.929280 1.557877 0.000000 4.169604 4.616720 3.167352 4.047950 5.409513 6.615769 0.000000 2.871624 3.075137 3.233375 1.876393 4.143406 4.613505 3.354202 0.000000 3.036875 1.953622 4.191697 3.655304 3.233744 2.807313 6.504741 4.403118 0.000000 4.307999 4.876251 5.474741 3.345776 4.188188 3.380729 7.163198 4.334538 4.963073 0.000000 3.522106 3.763257 2.660522 3.516211 4.852322 5.989324 0.971465 2.799523 5.614971 6.741477 0.000000 2.724617 3.142196 1.694797 2.986478 3.971449 5.215206 1.582264 2.839548 5.076927 6.309519 0.988142 0.000000 3.312292 3.432312 4.677642 3.501618 2.568582 1.022826 7.369776 5.004257 2.820826 3.103954 6.706219 6.007003 0.000000 3.401265 3.091573 4.783011 3.729587 2.915817 1.607425 7.408605 4.992498 1.973889 3.735199 6.649348 6.000619 1.019583 0.000000 3.409942 3.578970 2.979124 3.022910 4.812025 5.718693 1.701383 1.834078 5.282593 6.030989 1.105936 1.665679 6.311041 6.242846 0.000000 3.377518 3.604664 4.768383 3.130267 2.929276 1.608316 7.152831 4.496830 3.195253 2.132725 6.531098 5.926323 1.019772 1.636743 5.997633 0.000000 3.783336 2.867531 5.033095 4.274075 3.723529 2.893264 7.412102 5.094226 0.972130 4.917479 6.536463 5.995690 2.580924 1.575480 6.144993 3.017992 0.000000 4.330446 3.379748 5.469739 5.033474 4.112132 3.354419 7.981463 5.918709 1.542471 5.748671 7.093731 6.505520 3.097527 2.131451 6.814667 3.735898 0.966657 0.000000 3.614664 3.692837 3.687567 2.785872 4.968667 5.538997 2.932483 0.976108 5.072920 5.240833 2.439598 2.818509 5.944564 5.870291 1.336597 5.455595 5.813064 6.606230 0.000000 4.022903 3.755186 4.229740 3.329344 5.386112 5.812956 3.565566 1.555869 4.881691 5.591979 2.940357 3.372050 6.114482 5.887242 1.909977 5.647770 5.598166 6.381630 0.968260 0.000000 3.719927 4.079302 4.988191 2.835546 3.740529 2.887854 6.752586 3.775260 4.062581 0.966594 6.224732 5.799755 2.577297 3.013785 5.498606 1.572521 4.043474 4.916530 4.700898 4.942930 0.000000 2.962286 3.470096 4.134275 1.904104 3.232049 2.788145 5.786810 2.906323 3.893220 1.544404 5.281999 4.862922 2.814748 3.211350 4.577618 1.970707 4.106975 4.987880 3.856465 4.203807 0.973041 0.000000 2.013260 3.178805 2.562071 2.676337 0.965514 2.106413 5.481166 4.497351 4.187338 4.251346 5.078728 4.174278 3.091427 3.655443 5.100797 3.349742 4.632508 5.017424 5.312535 5.865266 4.011948 3.485805 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.248,.7072,.5025;-.0118,1.0068,-.8547;-1.475,1.3257,.9089;-.445,-.7208,.6119;.8585,1.1625,1.2965;2.2058,.4942,.8904;-4.3833,.1866,.3829;-1.6712,-1.562,-.5324;1.6837,.9799,-1.8248;2.0355,-2.8568,1.3038;-3.6724,.3755,-.2517;-2.9554,.8519,.2335;2.9831,-.021,.4702;2.9713,.2739,-.5057;-3.2134,-.5711,-.5928;2.6711,-.9918,.4877;2.6246,.7752,-1.9585;3.0466,1.6225,-2.1546;-2.5483,-1.6755,-.9456;-2.3975,-1.6976,-1.9017;1.8747,-2.3476,.4981;.9747,-1.9895,.5913;.6967,1.0672,2.2436; 1.1740726 0.5358278 0.4901638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017131768105 -784.017131768 1 7.814094650981e+02 -3.230450782642e+03 9.721412113288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.84D+01 9.77D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.51D+00 1.41D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.58D-02 2.03D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.02D-05 8.38D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.77D-08 3.15D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-10 8.09D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.58D-14 2.44D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.550 -1.395 78.956 -1.423 0.785 76.941 76.723 -1.289 74.553 -1.566 0.222 74.289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2855.200S Wed Jun 28 15:06:48 2023 -24.66162 -24.65984 -24.65545 -19.20557 -19.18542 -19.17010 -19.14840 -19.14815 -19.13369 -6.87002 -1.21272 -1.17090 -1.16804 -1.10599 -1.09152 -1.05627 -1.03667 -1.03307 -1.02012 -0.60606 -0.59495 -0.58513 -0.58026 -0.57513 -0.57048 -0.55842 -0.55237 -0.53487 -0.51629 -0.50783 -0.45796 -0.45416 -0.44011 -0.42961 -0.42635 -0.42198 -0.41521 -0.41229 -0.39978 -0.39663 -0.38556 -0.37592 -0.36696 -0.34930 -0.34311 -0.33615 -0.01058 0.01292 0.02101 0.02470 0.06173 0.07003 0.08052 0.09987 0.10332 0.11253 0.12374 0.13027 0.13494 0.14392 0.14947 0.15539 0.15903 0.16334 0.16659 0.16911 0.17878 0.18130 0.18629 0.19903 0.20431 0.20492 0.21623 0.22083 0.23363 0.24271 0.24548 0.25053 0.25480 0.26273 0.26721 0.27750 0.27767 0.28526 0.28981 0.29852 0.30402 0.31112 0.32781 0.33328 0.33818 0.36235 0.37857 0.38049 0.39381 0.40708 0.40919 0.43092 0.46726 0.47141 0.48198 0.49353 0.49756 0.50104 0.50496 0.51035 0.51722 0.53622 0.54423 0.54607 0.55251 0.58450 0.59678 0.59978 0.61464 0.63099 0.64273 0.67391 0.67860 0.76399 0.88872 0.90831 0.92582 0.93890 0.94092 0.95785 0.97466 0.97501 0.99851 1.00369 1.01390 1.01731 1.03547 1.04623 1.05176 1.06710 1.08072 1.09361 1.11109 1.15833 1.18258 1.18694 1.20284 1.21019 1.25325 1.26563 1.27409 1.28082 1.28857 1.31931 1.34849 1.35840 1.37096 1.37347 1.38872 1.40014 1.40296 1.41443 1.43113 1.43806 1.44217 1.44804 1.45765 1.47478 1.48529 1.52844 1.53158 1.56776 1.58331 1.58913 1.62919 1.63759 1.66956 1.69556 1.70669 1.71234 1.71982 1.73108 1.78211 1.81639 1.83592 1.85762 1.91274 1.94381 1.97338 1.98926 2.00235 2.00603 2.01355 2.06792 2.12590 2.14785 2.16075 2.17302 2.20655 2.23969 2.25548 2.29572 2.33104 2.36777 2.38790 2.42754 2.47588 2.54228 2.60933 2.61213 2.62085 2.64621 2.66418 2.69660 2.70615 2.72965 2.76030 2.78921 2.82488 2.86983 3.09138 3.09925 3.11010 3.12914 3.14751 3.15440 3.16490 3.19204 3.20594 3.22553 3.26203 3.27194 3.28722 3.30178 3.31683 3.31830 3.45055 3.45761 3.51055 3.66571 3.67075 3.69133 3.76363 3.78112 3.79714 3.80077 3.81759 3.82716 3.83251 3.83800 3.84409 3.86128 3.87899 3.88121 3.89704 3.90434 3.91432 3.94072 3.95928 4.07759 4.19820 4.21225 4.35115 4.64089 4.65656 4.94375 4.95721 4.96272 5.04656 5.09508 5.15267 5.28965 5.30539 5.35792 5.37722 5.53932 5.58428 5.60197 5.60774 5.61605 5.67122 5.68158 5.80752 6.29767 6.31222 6.38022 6.41732 6.44471 6.55084 6.57681 6.62969 6.64382 14.53640 49.82002 49.84330 49.86339 49.87249 49.89922 49.95000 66.82513 66.83473 66.83829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.074547 -0.482989 -0.460226 -0.504358 -0.766943 0.521350 0.376129 0.362447 0.344310 0.339553 -0.509891 0.382330 -0.653869 0.488497 0.565269 0.481814 -0.650174 0.336623 -0.611914 0.348207 -0.654075 0.342173 0.331192 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.074547 -0.482989 -0.460226 -0.504358 -0.435751 0.813837 0.837792 0.030759 0.098739 0.027650 1.00000 -1.63298935e+00 -1.01515466e+00 5.54736353e-01 8.05501116e+01 -1.39535400e+00 7.89557833e+01 -1.42307814e+00 7.84670841e-01 7.69405986e+01 -23.7655 -0.0008 -0.0006 -0.0003 7.3404 21.4001 29.4871 48.2177 51.7663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0171318 1.849E-9 1.049E-5 0.1720418 0.1903094 -783.8268224 -783.8258782 -783.8914174 13.6655171,0.1649292,-13.8304463,-7.8426699,5.274804,-3.3553281 C01 [X(B1F3H13O6)] 1.0541712 -1.524411 0.7548642 2.4531456 -0.0143766 0.0917747 -0.0942917 2.2511851 -0.0745358 0.0714174 0.0079799 2.3140112 -0.6840902 -0.1216726 -0.0272335 -0.0738989 -1.3145787 -0.1168361 -0.034685 -0.1514428 -0.6086012 -1.3472509 0.3300713 0.1375424 0.345869 -0.7369547 -0.1204071 0.1608208 -0.1358514 -0.7706674 -0.8218007 -0.0013631 0.0148917 -0.0143385 -0.7198762 0.292665 -0.0038272 0.2905981 -1.3331846 -1.5628558 0.1285604 -0.116639 0.1189533 -0.8047294 -0.113006 -0.1429868 -0.132514 -1.1461778 0.9481895 -0.400872 -0.3988384 -0.4235108 0.6498543 0.3185981 -0.4455997 0.3412264 0.7373132 0.4862497 -0.0602497 -0.0259776 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0.000010727 -0.000013469 -0.000002767 0.000016715 -0.000004053 -0.000001164 -0.000017581 -0.000003326 -0.000005273 0.000003291 -0.000000985 -0.000001537 0.000019137 0.000013871 -0.000004003 -0.000017897 0.000022695 -0.000014549 -0.000020076 -0.000007320 -0.000017492 -0.000007569 -0.000004729 0.000005705 0.000004328 -0.000004342 0.000006466 0.000018797 -0.000005360 0.000003514 0.000000206 -0.000016545 0.000004189 -0.000005089 0.000007431 0.000000642 -0.000011975 0.000008215 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5592;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5593;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 692.8947483333 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224316047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409833 0.000000 1.432855 2.313638 0.000000 1.445670 2.307168 2.310220 0.000000 1.435970 2.325776 2.371046 2.390543 0.000000 2.493431 2.868095 3.773608 2.929280 1.557877 0.000000 4.169604 4.616720 3.167352 4.047950 5.409513 6.615769 0.000000 2.871624 3.075137 3.233375 1.876393 4.143406 4.613505 3.354202 0.000000 3.036875 1.953622 4.191697 3.655304 3.233744 2.807313 6.504741 4.403118 0.000000 4.307999 4.876251 5.474741 3.345776 4.188188 3.380729 7.163198 4.334538 4.963073 0.000000 3.522106 3.763257 2.660522 3.516211 4.852322 5.989324 0.971465 2.799523 5.614971 6.741477 0.000000 2.724617 3.142196 1.694797 2.986478 3.971449 5.215206 1.582264 2.839548 5.076927 6.309519 0.988142 0.000000 3.312292 3.432312 4.677642 3.501618 2.568582 1.022826 7.369776 5.004257 2.820826 3.103954 6.706219 6.007003 0.000000 3.401265 3.091573 4.783011 3.729587 2.915817 1.607425 7.408605 4.992498 1.973889 3.735199 6.649348 6.000619 1.019583 0.000000 3.409942 3.578970 2.979124 3.022910 4.812025 5.718693 1.701383 1.834078 5.282593 6.030989 1.105936 1.665679 6.311041 6.242846 0.000000 3.377518 3.604664 4.768383 3.130267 2.929276 1.608316 7.152831 4.496830 3.195253 2.132725 6.531098 5.926323 1.019772 1.636743 5.997633 0.000000 3.783336 2.867531 5.033095 4.274075 3.723529 2.893264 7.412102 5.094226 0.972130 4.917479 6.536463 5.995690 2.580924 1.575480 6.144993 3.017992 0.000000 4.330446 3.379748 5.469739 5.033474 4.112132 3.354419 7.981463 5.918709 1.542471 5.748671 7.093731 6.505520 3.097527 2.131451 6.814667 3.735898 0.966657 0.000000 3.614664 3.692837 3.687567 2.785872 4.968667 5.538997 2.932483 0.976108 5.072920 5.240833 2.439598 2.818509 5.944564 5.870291 1.336597 5.455595 5.813064 6.606230 0.000000 4.022903 3.755186 4.229740 3.329344 5.386112 5.812956 3.565566 1.555869 4.881691 5.591979 2.940357 3.372050 6.114482 5.887242 1.909977 5.647770 5.598166 6.381630 0.968260 0.000000 3.719927 4.079302 4.988191 2.835546 3.740529 2.887854 6.752586 3.775260 4.062581 0.966594 6.224732 5.799755 2.577297 3.013785 5.498606 1.572521 4.043474 4.916530 4.700898 4.942930 0.000000 2.962286 3.470096 4.134275 1.904104 3.232049 2.788145 5.786810 2.906323 3.893220 1.544404 5.281999 4.862922 2.814748 3.211350 4.577618 1.970707 4.106975 4.987880 3.856465 4.203807 0.973041 0.000000 2.013260 3.178805 2.562071 2.676337 0.965514 2.106413 5.481166 4.497351 4.187338 4.251346 5.078728 4.174278 3.091427 3.655443 5.100797 3.349742 4.632508 5.017424 5.312535 5.865266 4.011948 3.485805 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.248,.7072,.5025;-.0118,1.0068,-.8547;-1.475,1.3257,.9089;-.445,-.7208,.6119;.8585,1.1625,1.2965;2.2058,.4942,.8904;-4.3833,.1866,.3829;-1.6712,-1.562,-.5324;1.6837,.9799,-1.8248;2.0355,-2.8568,1.3038;-3.6724,.3755,-.2517;-2.9554,.8519,.2335;2.9831,-.021,.4702;2.9713,.2739,-.5057;-3.2134,-.5711,-.5928;2.6711,-.9918,.4877;2.6246,.7752,-1.9585;3.0466,1.6225,-2.1546;-2.5483,-1.6755,-.9456;-2.3975,-1.6976,-1.9017;1.8747,-2.3476,.4981;.9747,-1.9895,.5913;.6967,1.0672,2.2436; 1.1740726 0.5358278 0.4901638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017131768102 -784.017131768 1 7.814094578451e+02 -3.230450780284e+03 9.721412162238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.600S Wed Jun 28 15:06:55 2023 -24.66162 -24.65984 -24.65545 -19.20557 -19.18542 -19.17010 -19.14840 -19.14815 -19.13369 -6.87002 -1.21271 -1.17089 -1.16804 -1.10599 -1.09152 -1.05627 -1.03667 -1.03307 -1.02012 -0.60606 -0.59495 -0.58513 -0.58026 -0.57514 -0.57048 -0.55842 -0.55237 -0.53487 -0.51629 -0.50783 -0.45796 -0.45416 -0.44011 -0.42961 -0.42635 -0.42198 -0.41521 -0.41229 -0.39978 -0.39663 -0.38556 -0.37592 -0.36696 -0.34930 -0.34311 -0.33615 -0.01058 0.01292 0.02101 0.02470 0.06173 0.07003 0.08052 0.09987 0.10332 0.11253 0.12374 0.13027 0.13494 0.14392 0.14947 0.15539 0.15903 0.16334 0.16659 0.16911 0.17878 0.18130 0.18629 0.19903 0.20431 0.20492 0.21623 0.22083 0.23363 0.24271 0.24548 0.25053 0.25480 0.26273 0.26721 0.27750 0.27767 0.28526 0.28981 0.29852 0.30402 0.31112 0.32781 0.33328 0.33818 0.36235 0.37857 0.38049 0.39381 0.40708 0.40919 0.43092 0.46726 0.47141 0.48198 0.49353 0.49756 0.50104 0.50496 0.51035 0.51722 0.53622 0.54423 0.54607 0.55251 0.58450 0.59678 0.59978 0.61464 0.63099 0.64273 0.67391 0.67860 0.76399 0.88872 0.90831 0.92582 0.93890 0.94092 0.95785 0.97466 0.97501 0.99851 1.00369 1.01390 1.01731 1.03547 1.04623 1.05176 1.06710 1.08072 1.09361 1.11109 1.15833 1.18258 1.18694 1.20284 1.21019 1.25325 1.26563 1.27409 1.28082 1.28857 1.31931 1.34849 1.35840 1.37096 1.37347 1.38872 1.40014 1.40296 1.41443 1.43113 1.43806 1.44217 1.44804 1.45765 1.47478 1.48529 1.52844 1.53158 1.56776 1.58331 1.58913 1.62919 1.63759 1.66956 1.69556 1.70669 1.71234 1.71982 1.73108 1.78211 1.81639 1.83592 1.85762 1.91274 1.94381 1.97338 1.98926 2.00235 2.00603 2.01355 2.06792 2.12590 2.14785 2.16075 2.17302 2.20655 2.23969 2.25548 2.29572 2.33104 2.36777 2.38790 2.42754 2.47588 2.54228 2.60933 2.61213 2.62085 2.64621 2.66418 2.69660 2.70615 2.72965 2.76030 2.78921 2.82488 2.86983 3.09138 3.09925 3.11010 3.12914 3.14751 3.15440 3.16490 3.19204 3.20594 3.22553 3.26203 3.27194 3.28722 3.30178 3.31683 3.31830 3.45055 3.45761 3.51055 3.66571 3.67075 3.69133 3.76363 3.78112 3.79714 3.80077 3.81759 3.82717 3.83251 3.83800 3.84409 3.86128 3.87899 3.88121 3.89704 3.90434 3.91432 3.94072 3.95928 4.07759 4.19820 4.21225 4.35115 4.64089 4.65656 4.94375 4.95721 4.96272 5.04656 5.09509 5.15267 5.28965 5.30539 5.35792 5.37722 5.53932 5.58428 5.60197 5.60774 5.61605 5.67122 5.68158 5.80752 6.29767 6.31222 6.38022 6.41732 6.44471 6.55084 6.57681 6.62969 6.64382 14.53640 49.82002 49.84330 49.86339 49.87249 49.89922 49.95000 66.82513 66.83473 66.83829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.074547 -0.482989 -0.460226 -0.504358 -0.766943 0.521350 0.376129 0.362446 0.344310 0.339553 -0.509890 0.382330 -0.653869 0.488497 0.565269 0.481814 -0.650174 0.336623 -0.611913 0.348207 -0.654075 0.342173 0.331192 1.00000 -4.1506 -2.5803 1.4100 5.0866 -13.9531 -53.6102 -45.2673 6.3246 3.3238 -5.9796 23.6571 -16.0000 -7.6572 6.3246 3.3238 -5.9796 -131.0293 -12.4928 9.5846 23.9640 11.7381 5.4437 -2.3850 -5.0141 1.4542 -38.9693 -1008.7347 -560.4081 -334.8429 41.6727 -118.8182 -14.0549 -79.3079 54.6882 -0.4650 -332.4489 -289.3934 -99.8947 -48.7904 17.1414 43.6617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF62 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171318 RMSD=2.571e-09 Dipole=1.0541718,-1.5244113,0.7548645 Quadrupole=13.6655134,0.1649305,-13.8304439,-7.8426703,5.2748059,-3.3553312 PG=C01 [X(B1F3H13O6)] 0 0.1179926464 -0.2041943135 -0.8215899813 0 0.4907289827 1.1299251179 -0.5592497453 0 1.1875588027 -0.8584192194 -1.5151980977 0 -0.0297652083 -0.8793592635 0.4481665678 0 -1.0957985718 -0.2237956101 -1.5886212919 0 -2.2837402544 0.4650566588 -0.8529184661 0 3.7842891954 -2.0826379142 -0.1771405405 0 1.351278599 -0.7556926137 1.7123950362 0 -0.6650160485 2.662360881 -0.1951990691 0 -2.9540422588 -1.1226989533 2.0555274413 0 3.4276655771 -1.1810324415 -0.1165485936 0 2.6884380109 -1.1061219187 -0.7679748813 0 -2.9225842151 0.9715506982 -0.2352495885 0 -2.4753273942 1.8797683957 -0.1142042749 0 2.9592859812 -1.0291976311 0.8737347287 0 -2.840636503 0.4824270191 0.6558040922 0 -1.5007806981 3.1105321345 0.0185232721 0 -1.6369682004 3.7525559116 -0.6911832225 0 2.2785687558 -0.8332518455 2.0071899506 0 2.5090345207 0.0184489275 2.405962536 0 -2.3961012782 -0.3457311354 1.9165036133 0 -1.5511294267 -0.688831828 1.5772209186 0 -1.3361144502 -1.1137011782 -1.8759068272 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5593;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 692.8947483333 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224316047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409833 0.000000 1.432855 2.313638 0.000000 1.445670 2.307168 2.310220 0.000000 1.435970 2.325776 2.371046 2.390543 0.000000 2.493431 2.868095 3.773608 2.929280 1.557877 0.000000 4.169604 4.616720 3.167352 4.047950 5.409513 6.615769 0.000000 2.871624 3.075137 3.233375 1.876393 4.143406 4.613505 3.354202 0.000000 3.036875 1.953622 4.191697 3.655304 3.233744 2.807313 6.504741 4.403118 0.000000 4.307999 4.876251 5.474741 3.345776 4.188188 3.380729 7.163198 4.334538 4.963073 0.000000 3.522106 3.763257 2.660522 3.516211 4.852322 5.989324 0.971465 2.799523 5.614971 6.741477 0.000000 2.724617 3.142196 1.694797 2.986478 3.971449 5.215206 1.582264 2.839548 5.076927 6.309519 0.988142 0.000000 3.312292 3.432312 4.677642 3.501618 2.568582 1.022826 7.369776 5.004257 2.820826 3.103954 6.706219 6.007003 0.000000 3.401265 3.091573 4.783011 3.729587 2.915817 1.607425 7.408605 4.992498 1.973889 3.735199 6.649348 6.000619 1.019583 0.000000 3.409942 3.578970 2.979124 3.022910 4.812025 5.718693 1.701383 1.834078 5.282593 6.030989 1.105936 1.665679 6.311041 6.242846 0.000000 3.377518 3.604664 4.768383 3.130267 2.929276 1.608316 7.152831 4.496830 3.195253 2.132725 6.531098 5.926323 1.019772 1.636743 5.997633 0.000000 3.783336 2.867531 5.033095 4.274075 3.723529 2.893264 7.412102 5.094226 0.972130 4.917479 6.536463 5.995690 2.580924 1.575480 6.144993 3.017992 0.000000 4.330446 3.379748 5.469739 5.033474 4.112132 3.354419 7.981463 5.918709 1.542471 5.748671 7.093731 6.505520 3.097527 2.131451 6.814667 3.735898 0.966657 0.000000 3.614664 3.692837 3.687567 2.785872 4.968667 5.538997 2.932483 0.976108 5.072920 5.240833 2.439598 2.818509 5.944564 5.870291 1.336597 5.455595 5.813064 6.606230 0.000000 4.022903 3.755186 4.229740 3.329344 5.386112 5.812956 3.565566 1.555869 4.881691 5.591979 2.940357 3.372050 6.114482 5.887242 1.909977 5.647770 5.598166 6.381630 0.968260 0.000000 3.719927 4.079302 4.988191 2.835546 3.740529 2.887854 6.752586 3.775260 4.062581 0.966594 6.224732 5.799755 2.577297 3.013785 5.498606 1.572521 4.043474 4.916530 4.700898 4.942930 0.000000 2.962286 3.470096 4.134275 1.904104 3.232049 2.788145 5.786810 2.906323 3.893220 1.544404 5.281999 4.862922 2.814748 3.211350 4.577618 1.970707 4.106975 4.987880 3.856465 4.203807 0.973041 0.000000 2.013260 3.178805 2.562071 2.676337 0.965514 2.106413 5.481166 4.497351 4.187338 4.251346 5.078728 4.174278 3.091427 3.655443 5.100797 3.349742 4.632508 5.017424 5.312535 5.865266 4.011948 3.485805 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.248,.7072,.5025;-.0118,1.0068,-.8547;-1.475,1.3257,.9089;-.445,-.7208,.6119;.8585,1.1625,1.2965;2.2058,.4942,.8904;-4.3833,.1866,.3829;-1.6712,-1.562,-.5324;1.6837,.9799,-1.8248;2.0355,-2.8568,1.3038;-3.6724,.3755,-.2517;-2.9554,.8519,.2335;2.9831,-.021,.4702;2.9713,.2739,-.5057;-3.2134,-.5711,-.5928;2.6711,-.9918,.4877;2.6246,.7752,-1.9585;3.0466,1.6225,-2.1546;-2.5483,-1.6755,-.9456;-2.3975,-1.6976,-1.9017;1.8747,-2.3476,.4981;.9747,-1.9895,.5913;.6967,1.0672,2.2436; 1.1740726 0.5358278 0.4901638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017131768103 -784.017131768 1 7.814094578451e+02 -3.230450780284e+03 9.721412162238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT927.700S Wed Jun 28 15:09:07 2023 -24.66162 -24.65984 -24.65545 -19.20557 -19.18542 -19.17010 -19.14840 -19.14815 -19.13369 -6.87002 -1.21271 -1.17089 -1.16804 -1.10599 -1.09152 -1.05627 -1.03667 -1.03307 -1.02012 -0.60606 -0.59495 -0.58513 -0.58026 -0.57514 -0.57048 -0.55842 -0.55237 -0.53487 -0.51629 -0.50783 -0.45796 -0.45416 -0.44011 -0.42961 -0.42635 -0.42198 -0.41521 -0.41229 -0.39978 -0.39663 -0.38556 -0.37592 -0.36696 -0.34930 -0.34311 -0.33615 -0.01058 0.01292 0.02101 0.02470 0.06173 0.07003 0.08052 0.09987 0.10332 0.11253 0.12374 0.13027 0.13494 0.14392 0.14947 0.15539 0.15903 0.16334 0.16659 0.16911 0.17878 0.18130 0.18629 0.19903 0.20431 0.20492 0.21623 0.22083 0.23363 0.24271 0.24548 0.25053 0.25480 0.26273 0.26721 0.27750 0.27767 0.28526 0.28981 0.29852 0.30402 0.31112 0.32781 0.33328 0.33818 0.36235 0.37857 0.38049 0.39381 0.40708 0.40919 0.43092 0.46726 0.47141 0.48198 0.49353 0.49756 0.50104 0.50496 0.51035 0.51722 0.53622 0.54423 0.54607 0.55251 0.58450 0.59678 0.59978 0.61464 0.63099 0.64273 0.67391 0.67860 0.76399 0.88872 0.90831 0.92582 0.93890 0.94092 0.95785 0.97466 0.97501 0.99851 1.00369 1.01390 1.01731 1.03547 1.04623 1.05176 1.06710 1.08072 1.09361 1.11109 1.15833 1.18258 1.18694 1.20284 1.21019 1.25325 1.26563 1.27409 1.28082 1.28857 1.31931 1.34849 1.35840 1.37096 1.37347 1.38872 1.40014 1.40296 1.41443 1.43113 1.43806 1.44217 1.44804 1.45765 1.47478 1.48529 1.52844 1.53158 1.56776 1.58331 1.58913 1.62919 1.63759 1.66956 1.69556 1.70669 1.71234 1.71982 1.73108 1.78211 1.81639 1.83592 1.85762 1.91274 1.94381 1.97338 1.98926 2.00235 2.00603 2.01355 2.06792 2.12590 2.14785 2.16075 2.17302 2.20655 2.23969 2.25548 2.29572 2.33104 2.36777 2.38790 2.42754 2.47588 2.54228 2.60933 2.61213 2.62085 2.64621 2.66418 2.69660 2.70615 2.72965 2.76030 2.78921 2.82488 2.86983 3.09138 3.09925 3.11010 3.12914 3.14751 3.15440 3.16490 3.19204 3.20594 3.22553 3.26203 3.27194 3.28722 3.30178 3.31683 3.31830 3.45055 3.45761 3.51055 3.66571 3.67075 3.69133 3.76363 3.78112 3.79714 3.80077 3.81759 3.82717 3.83251 3.83800 3.84409 3.86128 3.87899 3.88121 3.89704 3.90434 3.91432 3.94072 3.95928 4.07759 4.19820 4.21225 4.35115 4.64089 4.65656 4.94375 4.95721 4.96272 5.04656 5.09509 5.15267 5.28965 5.30539 5.35792 5.37722 5.53932 5.58428 5.60197 5.60774 5.61605 5.67122 5.68158 5.80752 6.29767 6.31222 6.38022 6.41732 6.44471 6.55084 6.57681 6.62969 6.64382 14.53640 49.82002 49.84330 49.86339 49.87249 49.89922 49.95000 66.82513 66.83473 66.83829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.074547 -0.482989 -0.460226 -0.504358 -0.766943 0.521350 0.376129 0.362446 0.344310 0.339553 -0.509890 0.382330 -0.653869 0.488497 0.565269 0.481814 -0.650174 0.336623 -0.611913 0.348207 -0.654075 0.342173 0.331192 1.00000 -4.1506 -2.5803 1.4100 5.0866 -13.9531 -53.6102 -45.2673 6.3246 3.3238 -5.9796 23.6571 -16.0000 -7.6572 6.3246 3.3238 -5.9796 -131.0293 -12.4928 9.5846 23.9640 11.7381 5.4437 -2.3850 -5.0141 1.4542 -38.9693 -1008.7347 -560.4081 -334.8429 41.6727 -118.8182 -14.0549 -79.3079 54.6882 -0.4650 -332.4489 -289.3934 -99.8947 -48.7904 17.1414 43.6617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF62 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171318 RMSD=2.571e-09 Dipole=1.0541718,-1.5244113,0.7548645 Quadrupole=13.6655134,0.1649305,-13.8304439,-7.8426703,5.2748059,-3.3553312 PG=C01 [X(B1F3H13O6)] 0 0.1179926464 -0.2041943135 -0.8215899813 0 0.4907289827 1.1299251179 -0.5592497453 0 1.1875588027 -0.8584192194 -1.5151980977 0 -0.0297652083 -0.8793592635 0.4481665678 0 -1.0957985718 -0.2237956101 -1.5886212919 0 -2.2837402544 0.4650566588 -0.8529184661 0 3.7842891954 -2.0826379142 -0.1771405405 0 1.351278599 -0.7556926137 1.7123950362 0 -0.6650160485 2.662360881 -0.1951990691 0 -2.9540422588 -1.1226989533 2.0555274413 0 3.4276655771 -1.1810324415 -0.1165485936 0 2.6884380109 -1.1061219187 -0.7679748813 0 -2.9225842151 0.9715506982 -0.2352495885 0 -2.4753273942 1.8797683957 -0.1142042749 0 2.9592859812 -1.0291976311 0.8737347287 0 -2.840636503 0.4824270191 0.6558040922 0 -1.5007806981 3.1105321345 0.0185232721 0 -1.6369682004 3.7525559116 -0.6911832225 0 2.2785687558 -0.8332518455 2.0071899506 0 2.5090345207 0.0184489275 2.405962536 0 -2.3961012782 -0.3457311354 1.9165036133 0 -1.5511294267 -0.688831828 1.5772209186 0 -1.3361144502 -1.1137011782 -1.8759068272 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.118,-.2042,-.8216;.4907,1.1299,-.5593;1.1876,-.8584,-1.5152;-.0298,-.8794,.4482;-1.0958,-.2238,-1.5886;-2.2837,.4651,-.8529;3.7843,-2.0826,-.1771;1.3513,-.7557,1.7124;-.665,2.6624,-.1952;-2.954,-1.1227,2.0555;3.4277,-1.181,-.1165;2.6884,-1.1061,-.768;-2.9226,.9716,-.2352;-2.4753,1.8798,-.1142;2.9593,-1.0292,.8737;-2.8406,.4824,.6558;-1.5008,3.1105,.0185;-1.637,3.7526,-.6912;2.2786,-.8333,2.0072;2.509,.0184,2.406;-2.3961,-.3457,1.9165;-1.5511,-.6888,1.5772;-1.3361,-1.1137,-1.8759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 692.8947483333 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224316047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409833 0.000000 1.432855 2.313638 0.000000 1.445670 2.307168 2.310220 0.000000 1.435970 2.325776 2.371046 2.390543 0.000000 2.493431 2.868095 3.773608 2.929280 1.557877 0.000000 4.169604 4.616720 3.167352 4.047950 5.409513 6.615769 0.000000 2.871624 3.075137 3.233375 1.876393 4.143406 4.613505 3.354202 0.000000 3.036875 1.953622 4.191697 3.655304 3.233744 2.807313 6.504741 4.403118 0.000000 4.307999 4.876251 5.474741 3.345776 4.188188 3.380729 7.163198 4.334538 4.963073 0.000000 3.522106 3.763257 2.660522 3.516211 4.852322 5.989324 0.971465 2.799523 5.614971 6.741477 0.000000 2.724617 3.142196 1.694797 2.986478 3.971449 5.215206 1.582264 2.839548 5.076927 6.309519 0.988142 0.000000 3.312292 3.432312 4.677642 3.501618 2.568582 1.022826 7.369776 5.004257 2.820826 3.103954 6.706219 6.007003 0.000000 3.401265 3.091573 4.783011 3.729587 2.915817 1.607425 7.408605 4.992498 1.973889 3.735199 6.649348 6.000619 1.019583 0.000000 3.409942 3.578970 2.979124 3.022910 4.812025 5.718693 1.701383 1.834078 5.282593 6.030989 1.105936 1.665679 6.311041 6.242846 0.000000 3.377518 3.604664 4.768383 3.130267 2.929276 1.608316 7.152831 4.496830 3.195253 2.132725 6.531098 5.926323 1.019772 1.636743 5.997633 0.000000 3.783336 2.867531 5.033095 4.274075 3.723529 2.893264 7.412102 5.094226 0.972130 4.917479 6.536463 5.995690 2.580924 1.575480 6.144993 3.017992 0.000000 4.330446 3.379748 5.469739 5.033474 4.112132 3.354419 7.981463 5.918709 1.542471 5.748671 7.093731 6.505520 3.097527 2.131451 6.814667 3.735898 0.966657 0.000000 3.614664 3.692837 3.687567 2.785872 4.968667 5.538997 2.932483 0.976108 5.072920 5.240833 2.439598 2.818509 5.944564 5.870291 1.336597 5.455595 5.813064 6.606230 0.000000 4.022903 3.755186 4.229740 3.329344 5.386112 5.812956 3.565566 1.555869 4.881691 5.591979 2.940357 3.372050 6.114482 5.887242 1.909977 5.647770 5.598166 6.381630 0.968260 0.000000 3.719927 4.079302 4.988191 2.835546 3.740529 2.887854 6.752586 3.775260 4.062581 0.966594 6.224732 5.799755 2.577297 3.013785 5.498606 1.572521 4.043474 4.916530 4.700898 4.942930 0.000000 2.962286 3.470096 4.134275 1.904104 3.232049 2.788145 5.786810 2.906323 3.893220 1.544404 5.281999 4.862922 2.814748 3.211350 4.577618 1.970707 4.106975 4.987880 3.856465 4.203807 0.973041 0.000000 2.013260 3.178805 2.562071 2.676337 0.965514 2.106413 5.481166 4.497351 4.187338 4.251346 5.078728 4.174278 3.091427 3.655443 5.100797 3.349742 4.632508 5.017424 5.312535 5.865266 4.011948 3.485805 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.248,.7072,.5025;-.0118,1.0068,-.8547;-1.475,1.3257,.9089;-.445,-.7208,.6119;.8585,1.1625,1.2965;2.2058,.4942,.8904;-4.3833,.1866,.3829;-1.6712,-1.562,-.5324;1.6837,.9799,-1.8248;2.0355,-2.8568,1.3038;-3.6724,.3755,-.2517;-2.9554,.8519,.2335;2.9831,-.021,.4702;2.9713,.2739,-.5057;-3.2134,-.5711,-.5928;2.6711,-.9918,.4877;2.6246,.7752,-1.9585;3.0466,1.6225,-2.1546;-2.5483,-1.6755,-.9456;-2.3975,-1.6976,-1.9017;1.8747,-2.3476,.4981;.9747,-1.9895,.5913;.6967,1.0672,2.2436; 1.1740726 0.5358278 0.4901638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.44D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021991078975 -784.055350352973 -0.033359273998 -784.055495542006 -0.000145189033 -784.055640636187 -0.000145094181 -784.055647861585 -0.000007225399 -784.055648659110 -0.000000797525 -784.055648675640 -0.000000016529 -784.055648682530 -0.000000006891 -784.055648682554 -0.000000000024 -784.055648683 9 7.812959255908e+02 -3.230686127374e+03 9.724515786539e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT943.100S Wed Jun 28 15:11:05 2023 -24.65989 -24.65800 -24.65349 -19.20503 -19.18482 -19.16986 -19.14810 -19.14789 -19.13179 -6.86004 -1.20913 -1.16807 -1.16518 -1.10480 -1.09028 -1.05511 -1.03549 -1.03178 -1.01746 -0.60426 -0.59317 -0.58289 -0.57899 -0.57381 -0.56903 -0.55655 -0.55097 -0.53229 -0.51350 -0.50487 -0.45736 -0.45346 -0.43948 -0.42848 -0.42529 -0.42192 -0.41493 -0.41237 -0.39924 -0.39592 -0.38486 -0.37482 -0.36707 -0.34951 -0.34325 -0.33550 -0.01145 0.01255 0.02035 0.02377 0.05960 0.06830 0.07868 0.09755 0.10139 0.11076 0.11920 0.12722 0.13160 0.14196 0.14620 0.15219 0.15583 0.16146 0.16441 0.16683 0.17564 0.17721 0.18045 0.19274 0.19908 0.20067 0.21184 0.21656 0.22678 0.23408 0.23796 0.24039 0.24813 0.25700 0.25906 0.26703 0.27275 0.27484 0.28322 0.28796 0.29364 0.30248 0.31052 0.31877 0.32846 0.35271 0.36059 0.36938 0.37323 0.38585 0.39259 0.39942 0.40899 0.43022 0.45346 0.46576 0.46930 0.47185 0.47822 0.48621 0.49313 0.49676 0.50460 0.51445 0.52280 0.52552 0.53368 0.54080 0.54543 0.56680 0.57488 0.57877 0.59442 0.62137 0.62509 0.64036 0.65488 0.66243 0.67362 0.68374 0.69471 0.70634 0.71126 0.72825 0.73689 0.73821 0.77902 0.78588 0.79404 0.79705 0.80522 0.81073 0.82123 0.84065 0.84252 0.84521 0.86025 0.88453 0.89167 0.89405 0.92205 0.92503 0.94489 0.95102 0.95673 0.96812 0.97958 0.98723 0.99636 0.99916 1.00812 1.02430 1.02696 1.03218 1.04267 1.05783 1.07694 1.08215 1.09692 1.11219 1.11752 1.12227 1.13013 1.13462 1.14857 1.16115 1.17271 1.17557 1.18112 1.19734 1.21488 1.22247 1.23150 1.23799 1.24592 1.25341 1.26682 1.27819 1.28540 1.30300 1.31418 1.31564 1.33326 1.33980 1.35350 1.36178 1.36210 1.38903 1.40762 1.41754 1.42420 1.42801 1.43358 1.44948 1.46089 1.47148 1.47974 1.50675 1.51647 1.51865 1.52686 1.53477 1.55183 1.56408 1.58841 1.59261 1.61038 1.61556 1.62866 1.64383 1.64855 1.65664 1.66425 1.67127 1.68938 1.69344 1.70726 1.74625 1.76190 1.78493 1.79073 1.81303 1.84385 1.85046 1.86375 1.89444 1.91746 1.92418 1.97096 1.98704 2.00867 2.03101 2.07332 2.13224 2.18655 2.19565 2.22107 2.24432 2.25102 2.28027 2.30592 2.31673 2.36751 2.44310 2.50548 2.53146 2.58662 2.66400 2.68609 2.70694 2.73094 2.75780 2.76687 2.77116 2.77578 2.79093 2.79880 2.80941 2.83331 2.87733 2.92491 2.96358 2.98619 3.01723 3.03208 3.11249 3.12739 3.15496 3.16662 3.18291 3.20023 3.23046 3.25194 3.27232 3.28409 3.30863 3.32084 3.33475 3.34836 3.36667 3.37754 3.38941 3.42068 3.42768 3.43378 3.44693 3.46582 3.47249 3.47915 3.49123 3.51127 3.53581 3.55443 3.60215 3.61262 3.69653 3.70133 3.71540 3.72680 3.77603 3.86140 3.87048 3.88918 3.98978 4.00500 4.01613 4.03442 4.08511 4.09189 4.09761 4.13357 4.14356 4.15243 4.16229 4.17970 4.22782 4.25119 4.29006 4.29286 4.30731 4.32317 4.34309 4.35735 4.43146 4.59061 4.59518 4.61008 4.64428 4.65237 4.66384 4.67169 4.69757 4.72176 4.72467 4.75270 4.75584 4.78142 4.78937 4.80920 4.82116 4.84691 4.87917 4.88465 4.89752 4.92427 4.94705 4.95476 4.96528 5.00130 5.03106 5.04776 5.05362 5.06837 5.07011 5.07984 5.09094 5.10040 5.10792 5.11383 5.12389 5.18203 5.18688 5.18722 5.21757 5.23991 5.25188 5.27248 5.27490 5.28423 5.31037 5.32189 5.34179 5.34792 5.37379 5.38886 5.40432 5.40637 5.41798 5.42437 5.46413 5.48493 5.50696 5.52324 5.55627 5.56249 5.57688 5.58581 5.59860 5.60919 5.61896 5.67228 5.69968 5.71492 5.73439 5.73959 5.74231 5.78597 5.83939 5.87021 5.90146 5.93927 5.97061 6.13809 6.43194 6.45691 6.47807 6.52560 6.57285 6.61488 6.64278 6.64798 6.65248 6.65623 6.66395 6.69112 6.71417 6.72480 6.76052 6.77035 6.78279 6.78949 6.84839 6.86252 6.89282 6.92320 6.94502 6.95708 6.98857 6.99193 7.00338 7.01331 7.03933 7.05183 7.09319 7.10797 7.13111 7.15490 7.20492 7.29804 7.34530 7.38630 7.44292 7.46694 7.66556 8.04451 8.05382 14.33795 14.35503 14.36423 14.36944 14.37286 14.38397 14.38757 14.38802 14.40360 14.40872 14.42757 14.44296 14.44920 14.45393 14.45765 14.46920 14.47465 14.53469 14.63859 14.66316 14.66514 14.67761 14.79522 14.88012 14.89813 14.95400 14.97118 15.01891 15.05146 15.06099 16.03188 19.34205 19.34827 19.36135 19.36491 19.39280 19.40896 19.40959 19.41425 19.48175 19.53984 19.55921 19.56926 19.58536 19.63481 19.65417 49.93166 49.97142 50.00032 50.03765 50.04275 50.16574 66.97543 67.05339 67.06505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.424110 -0.533000 -0.548697 -0.536213 -0.996136 0.622821 0.324674 0.408102 0.406831 0.304310 -0.601886 0.454332 -0.793639 0.576931 0.727355 0.571709 -0.719719 0.300576 -0.683537 0.305425 -0.739358 0.421024 0.303984 1.00000 -4.1088 -2.6695 1.2657 5.0607 -12.5728 -53.0656 -45.0611 6.0630 3.2700 -5.6498 24.3270 -16.1658 -8.1612 6.0630 3.2700 -5.6498 -129.5792 -13.2258 9.0146 23.2519 10.3212 3.8544 -2.0382 -5.1207 1.2348 -38.0745 -984.3754 -556.9390 -334.1012 40.6115 -115.2249 -14.4782 -76.8632 52.7379 0.5527 -327.3276 -285.6109 -100.6756 -47.5917 17.3630 42.5025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF62 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556487 RMSD=6.267e-09 Dipole=1.0544021,-1.4823793,0.8092958 Quadrupole=14.0118491,-0.1869217,-13.8249273,-8.2187836,5.1454362,-3.2092918 PG=C01 [X(B1F3H13O6)] 0 0.1179926464 -0.2041943135 -0.8215899813 0 0.4907289827 1.1299251179 -0.5592497453 0 1.1875588027 -0.8584192194 -1.5151980977 0 -0.0297652083 -0.8793592635 0.4481665678 0 -1.0957985718 -0.2237956101 -1.5886212919 0 -2.2837402544 0.4650566588 -0.8529184661 0 3.7842891954 -2.0826379142 -0.1771405405 0 1.351278599 -0.7556926137 1.7123950362 0 -0.6650160485 2.662360881 -0.1951990691 0 -2.9540422588 -1.1226989533 2.0555274413 0 3.4276655771 -1.1810324415 -0.1165485936 0 2.6884380109 -1.1061219187 -0.7679748813 0 -2.9225842151 0.9715506982 -0.2352495885 0 -2.4753273942 1.8797683957 -0.1142042749 0 2.9592859812 -1.0291976311 0.8737347287 0 -2.840636503 0.4824270191 0.6558040922 0 -1.5007806981 3.1105321345 0.0185232721 0 -1.6369682004 3.7525559116 -0.6911832225 0 2.2785687558 -0.8332518455 2.0071899506 0 2.5090345207 0.0184489275 2.405962536 0 -2.3961012782 -0.3457311354 1.9165036133 0 -1.5511294267 -0.688831828 1.5772209186 0 -1.3361144502 -1.1137011782 -1.8759068272