Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF81 gas 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 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:.3288,-.2287,-.5489;-.9601,-.593,-1.0003;.3972,1.1278,-.2831;.6688,-.9709,.5597;1.2712,-.5049,-1.6926;-2.3228,.04,-.434;2.393,-.4595,-1.4685;4.2113,-1.6771,1.6976;-.9409,2.5267,.4714;-4.1325,-.4106,2.753;3.6036,-.4426,-1.1637;4.0473,.3879,-1.3662;-3.0423,.6005,-.0434;-2.6179,1.5093,.2409;3.7269,-.6447,-.1843;-3.5118,.1229,.726;-1.8807,2.6933,.6261;-2.101,3.5194,.1845;3.7131,-.9285,1.3582;2.8096,-1.0268,1.6772;-4.2396,-.6189,1.8208;-5.1559,-.879,1.6886;1.0444,-1.2788,-2.2222; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141300/Gau-24915.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141300/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF81 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4134 1.384 1.3768 1.5074 1.6057 1.1448 0.9649 0.9921 1.2485 0.9612 0.967 0.9612 0.9631 1.0076 1.0425 1.0201 1.4469 1.5685 1.5095 0.9624 0.9631 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.0448 110.0857 106.297 111.1891 107.122 110.9593 124.0307 117.1842 114.6117 111.6878 114.0207 110.6894 108.7203 107.7367 111.48 112.9373 108.1586 107.2692 117.6251 118.9178 106.8471 110.6373 122.8994 107.3376 119.5162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.7077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9261 173.4409 172.3761 180.8743 179.1778 179.0369 181.0026 180.482 182.4856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -37.5583 86.0183 -153.7353 -168.9773 -35.1719 72.2361 -153.9584 -49.2982 84.5073 25.5537 -96.139 -97.3237 25.2997 128.8042 -108.5724 121.8887 -1.2943 -114.0227 122.7943 -6.1145 114.5437 115.507 -123.8349 106.6753 -112.3298 -15.5732 125.4217 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 464 308 656.9179777588 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= 2.45D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00062 0.00084 0.00195 0.00224 0.00249 0.00654 0.00937 0.01525 0.01614 0.01864 0.01935 0.02186 0.02468 0.02527 0.02846 0.03133 0.03312 0.03456 0.04110 0.04866 0.05392 0.06157 0.07139 0.08468 0.09356 0.09824 0.10707 0.10976 0.11502 0.11867 0.12353 0.12869 0.13306 0.14388 0.15100 0.15364 0.15941 0.16101 0.16334 0.16730 0.17189 0.20943 0.24999 0.27031 0.28225 0.39781 0.41906 0.43560 0.45655 0.46451 0.48956 0.49836 0.54077 0.54432 0.54869 0.54936 0.55154 0.55214 0.55285 0.57861 0.78672 1.65917 -5.02060838e-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 2.68562 2.63450 2.61644 2.85688 3.10903 2.11069 1.82470 1.86900 2.45874 1.81924 1.83739 1.82094 1.82180 1.89024 1.97144 1.91289 2.75217 3.06216 2.92500 1.82132 1.82812 1.82166 1.93192 1.93265 1.85069 1.94270 1.87796 1.92499 2.21854 2.04320 1.99022 1.95954 2.05155 1.92373 1.90897 1.88375 1.95715 1.98423 1.90973 1.89700 2.15964 2.23823 1.88559 1.92782 2.22963 1.88250 2.17085 2.87916 3.07818 2.97983 2.88467 3.19500 3.13232 3.11425 3.16205 3.13040 3.16903 -0.41766 1.74548 -2.44947 -2.85166 -0.51399 1.36365 -2.58187 -0.75841 1.57925 0.17165 -1.96795 -1.82039 0.37827 2.13979 -1.94473 2.41070 0.08668 -1.64896 2.31020 0.10099 2.34995 2.23903 -1.79519 1.21551 -1.95579 -0.95433 2.15756 0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 -0.00008 0.00000 -0.00001 0.00010 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00005 0.00003 -0.00007 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00000 0.00005 -0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00004 -0.00007 -0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00008 -0.00000 0.00015 0.00016 0.00016 -0.00041 -0.00049 -0.00041 -0.00049 -0.00041 -0.00049 0.00007 0.00003 0.00012 0.00007 0.00019 0.00014 -0.00001 0.00009 -0.00003 0.00007 -0.00016 -0.00010 -0.00015 -0.00009 -0.00038 -0.00005 -0.00040 -0.00007 0.00003 0.00009 0.00005 0.00004 0.00014 0.00017 -0.00000 0.00002 -0.00010 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00009 0.00007 0.00020 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00009 0.00001 -0.00003 0.00004 0.00009 -0.00009 0.00007 0.00007 -0.00002 -0.00007 -0.00000 -0.00001 -0.00040 0.00012 0.00003 0.00008 0.00017 -0.00015 -0.00001 -0.00033 0.00006 0.00026 0.00023 -0.00011 0.00008 -0.00013 -0.00005 0.00023 -0.00011 -0.00044 -0.00041 -0.00042 0.00010 0.00014 0.00008 0.00012 0.00010 0.00014 -0.00023 -0.00007 0.00017 0.00030 0.00018 0.00031 0.00026 -0.00021 0.00036 -0.00011 0.00043 0.00006 0.00048 0.00012 -0.00068 0.00008 -0.00063 0.00014 0.00001 0.00007 0.00005 0.00005 0.00011 0.00009 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00004 0.00014 0.00010 0.00013 0.00001 0.00002 0.00002 0.00004 -0.00000 0.00001 0.00002 -0.00006 -0.00000 0.00011 -0.00004 -0.00001 0.00000 0.00010 -0.00013 0.00006 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00034 0.00006 0.00002 0.00010 0.00014 -0.00013 0.00000 -0.00023 0.00003 0.00018 0.00016 -0.00007 0.00010 -0.00014 -0.00006 0.00015 -0.00011 -0.00030 -0.00025 -0.00025 -0.00031 -0.00035 -0.00033 -0.00037 -0.00031 -0.00035 -0.00016 -0.00004 0.00028 0.00038 0.00036 0.00046 0.00026 -0.00012 0.00033 -0.00004 0.00027 -0.00004 0.00033 0.00002 -0.00106 0.00003 -0.00103 0.00006 2.68564 2.63457 2.61649 2.85693 3.10914 2.11079 1.82470 1.86902 2.45874 1.81925 1.83742 1.82096 1.82179 1.89023 1.97144 1.91286 2.75231 3.06225 2.92513 1.82133 1.82815 1.82168 1.93195 1.93265 1.85070 1.94272 1.87791 1.92498 2.21866 2.04316 1.99022 1.95955 2.05165 1.92360 1.90903 1.88379 1.95715 1.98418 1.90975 1.89698 2.15930 2.23829 1.88561 1.92792 2.22977 1.88238 2.17086 2.87893 3.07821 2.98001 2.88482 3.19494 3.13242 3.11411 3.16199 3.13055 3.16892 -0.41796 1.74523 -2.44972 -2.85197 -0.51435 1.36333 -2.58224 -0.75872 1.57890 0.17149 -1.96799 -1.82011 0.37865 2.14015 -1.94428 2.41096 0.08656 -1.64863 2.31016 0.10126 2.34991 2.23936 -1.79517 1.21445 -1.95576 -0.95536 2.15762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001426 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.482871e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4212 1.3941 1.3846 1.5118 1.6452 1.1169 0.9656 0.989 1.3011 0.9627 0.9723 0.9636 0.9641 1.0003 1.0432 1.0123 1.4564 1.6204 1.5478 0.9638 0.9674 0.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.6907 110.7327 106.0365 111.3087 107.5994 110.2935 127.1131 117.0666 114.0314 112.2735 117.545 110.2215 109.3758 107.9308 112.1362 113.6882 109.4196 108.6899 123.7383 128.2409 108.0361 110.4561 127.7483 107.8595 124.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 4 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3666 170.7317 165.2792 183.0602 179.4689 178.4331 181.1723 179.3584 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -23.9301 100.0086 -140.3441 -163.3881 -29.4497 78.1315 -147.9302 -43.4537 90.4846 9.8349 -112.7555 -104.3007 21.6735 122.6009 -111.425 138.123 4.9662 -94.4783 132.3649 5.7861 134.6423 128.2868 -102.8571 69.6434 -112.0582 -54.6792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194711934 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:.3288,-.2287,-.5489;-.9602,-.593,-1.0003;.3972,1.1278,-.283;.6689,-.9709,.5598;1.2712,-.5049,-1.6926;-2.3228,.04,-.434;2.393,-.4595,-1.4685;4.2113,-1.6771,1.6976;-.9409,2.5267,.4714;-4.1325,-.4106,2.7531;3.6036,-.4426,-1.1637;4.0473,.3879,-1.3662;-3.0423,.6005,-.0434;-2.6179,1.5093,.2409;3.7269,-.6447,-.1843;-3.5117,.1229,.726;-1.8807,2.6933,.6261;-2.101,3.5194,.1844;3.7131,-.9285,1.3582;2.8096,-1.0268,1.6772;-4.2396,-.6189,1.8208;-5.1559,-.879,1.6886;1.0444,-1.2788,-2.2222; 0.000000 1.413431 0.000000 1.383974 2.306095 0.000000 1.376829 2.286939 2.277831 0.000000 1.507439 2.337939 2.327269 2.377573 0.000000 2.667618 1.605676 2.933352 3.310484 3.846779 0.000000 2.271522 3.388277 2.812107 2.710673 1.144821 4.853672 0.000000 4.713655 5.932722 5.132013 3.787096 4.638017 7.084203 3.848734 0.000000 3.200777 3.449445 2.077622 3.851224 4.331998 2.985463 4.878023 6.761675 0.000000 5.553314 4.917790 5.665964 5.308280 6.998044 3.692595 7.772123 8.505123 4.901049 0.000000 3.338868 4.569126 3.677289 3.444091 2.392400 5.990594 1.248514 3.174908 5.669405 8.671162 0.000000 3.856858 5.115702 3.878618 4.119355 2.934302 6.447317 1.861539 3.698340 5.729999 9.193200 0.963111 0.000000 3.508132 2.583647 3.487927 4.074985 4.748423 0.992129 5.718069 7.799522 2.896764 3.167204 6.819853 7.215039 0.000000 3.511031 2.951009 3.084015 4.129856 4.787532 1.643591 5.648661 7.675473 1.975024 3.505801 6.670072 6.947328 1.042531 0.000000 3.442896 4.757855 3.773411 3.164136 2.885310 6.093465 1.860890 2.200431 5.681214 8.393686 1.007586 1.601786 6.884228 6.713996 0.000000 4.061858 3.162797 4.160308 4.324510 5.396320 1.663163 6.326200 7.989293 3.528825 2.186021 7.383672 7.847711 1.020097 1.719418 7.335964 0.000000 3.847115 3.780503 2.909698 4.464374 5.053616 2.891184 5.708951 7.573700 0.966985 4.384983 6.566190 6.665259 2.485388 1.446918 6.576091 3.045814 0.000000 4.526562 4.429134 3.489907 5.289201 5.575818 3.540908 6.225753 8.314955 1.553622 5.115647 7.075119 7.071948 3.075418 2.076312 7.172229 3.717545 0.962374 0.000000 3.947211 5.245386 4.232858 3.147476 3.930589 6.370372 3.154835 0.961154 5.863788 7.985440 2.570612 3.044161 7.066627 6.875509 1.568476 7.328237 6.704018 7.413850 0.000000 3.427414 4.644151 3.782116 2.415508 3.740913 5.651251 3.223474 1.545329 5.305386 7.051985 3.007022 3.577035 6.312936 6.160561 2.110124 6.495072 6.078049 6.856396 0.963139 0.000000 5.161151 4.325916 5.383030 5.080024 6.536443 3.031856 7.405076 8.517708 4.753667 0.961240 8.393620 8.935448 2.528994 3.107259 8.214986 1.509465 4.238149 4.937337 7.972085 7.062420 0.000000 5.959132 4.991626 6.225107 5.933864 7.271871 3.657391 8.193218 9.401118 5.553999 1.549094 9.222504 9.779341 3.107456 3.773732 9.081164 2.152571 4.961499 5.562477 8.875271 7.966902 0.961654 0.000000 2.101161 2.445736 3.157699 2.824048 0.964884 4.034222 1.748724 5.054971 5.067404 7.232396 2.892976 3.539508 4.997964 5.220448 3.428022 5.604932 5.696208 6.221617 4.479330 4.287804 6.685906 7.341536 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:-.5086,-.1742,-.4943;.5995,-.145,-1.3712;-.2878,-1.0471,.5568;-.7839,1.0952,-.0376;-1.6644,-.7229,-1.2914;2.129,-.2272,-.8894;-2.7059,-.6478,-.8221;-4.1519,2.2595,1.2441;1.3865,-1.5974,1.657;4.3404,2.2137,.7799;-3.825,-.502,-.288;-4.1409,-1.2823,.1798;2.9925,-.3857,-.4272;2.7915,-.9138,.4489;-3.8154,.2766,.3515;3.492,.4877,-.2592;2.3534,-1.598,1.6463;2.64,-2.5083,1.7703;-3.5925,1.4826,1.3293;-2.6804,1.7894,1.2874;4.2497,1.7799,-.0731;5.0692,1.9223,-.5557;-1.6722,-.4613,-2.2201; 1.3334091 0.3778808 0.3638857 -24.79296 -24.77825 -24.76934 -19.33482 -19.30932 -19.30538 -19.29991 -19.29537 -19.28121 -6.99846 -1.34428 -1.30273 -1.29024 -1.24159 -1.20811 -1.20013 -1.19269 -1.18039 -1.16579 -0.75562 -0.74650 -0.73067 -0.72389 -0.71966 -0.71188 -0.71065 -0.69112 -0.66905 -0.64314 -0.63979 -0.60230 -0.58961 -0.57077 -0.55906 -0.55636 -0.54679 -0.53994 -0.53273 -0.52753 -0.52209 -0.50459 -0.50353 -0.49884 -0.49652 -0.48430 -0.47499 -0.13650 -0.12434 -0.10784 -0.09604 -0.07889 -0.05355 -0.05040 -0.04279 -0.03459 -0.02190 -0.01041 0.00053 0.00554 0.00755 0.02021 0.02089 0.02878 0.03630 0.04437 0.04944 0.05284 0.05839 0.06689 0.07405 0.07453 0.07947 0.08604 0.09235 0.09430 0.09988 0.10867 0.12709 0.13543 0.13785 0.14355 0.14621 0.15065 0.15919 0.17014 0.17220 0.18186 0.18861 0.19538 0.20837 0.21081 0.21426 0.23535 0.23788 0.24700 0.26672 0.28641 0.30085 0.31346 0.32554 0.34337 0.34874 0.35909 0.37001 0.37107 0.37868 0.38091 0.38794 0.40058 0.41010 0.41888 0.42576 0.43205 0.45706 0.48480 0.48756 0.50211 0.51730 0.52827 0.62470 0.74920 0.75764 0.77456 0.78351 0.80240 0.80679 0.81356 0.84093 0.84556 0.85597 0.86679 0.87082 0.88541 0.89330 0.90111 0.90761 0.92804 0.93206 0.97203 1.04104 1.05059 1.05940 1.08420 1.09595 1.11460 1.12997 1.13716 1.16804 1.18315 1.19791 1.20719 1.21237 1.22691 1.23624 1.25248 1.26008 1.26881 1.27857 1.28373 1.30443 1.30551 1.31437 1.31790 1.33467 1.34269 1.36612 1.38867 1.41704 1.42766 1.44583 1.45219 1.47075 1.49518 1.52512 1.52666 1.56844 1.59681 1.60355 1.66005 1.71430 1.74656 1.75641 1.78118 1.82020 1.84860 1.85243 1.86447 1.87534 1.88837 1.90308 1.92527 1.94273 1.95644 1.98022 2.00424 2.07596 2.08886 2.10527 2.15441 2.17172 2.18446 2.22996 2.23159 2.31285 2.35467 2.38215 2.40677 2.41725 2.46224 2.48362 2.50856 2.56116 2.59681 2.60058 2.63041 2.70718 2.95450 2.96405 2.98132 3.00567 3.00934 3.01865 3.04190 3.05654 3.09400 3.12666 3.13141 3.14133 3.14887 3.16090 3.17963 3.20827 3.32082 3.45247 3.47373 3.51431 3.54331 3.56296 3.63791 3.64190 3.66024 3.66910 3.67854 3.68045 3.68973 3.69956 3.71120 3.71255 3.72877 3.73447 3.74302 3.78404 3.79129 3.84380 3.89310 3.96402 4.12200 4.14788 4.25464 4.51863 4.53943 4.77751 4.79567 4.81320 4.85162 4.89650 4.92213 5.11861 5.14403 5.21425 5.22149 5.35805 5.45695 5.46144 5.48303 5.55658 5.60349 5.69433 5.80630 6.16700 6.17651 6.21440 6.28451 6.30433 6.35241 6.39210 6.47379 6.50341 14.42561 49.68515 49.71486 49.71594 49.73998 49.75219 49.78138 66.69458 66.70381 66.71308 1-A. 3.3075 1.0607 1.4312 3.7567 19.9384 -36.1364 -50.9408 4.9148 3.3541 -0.8511 42.3180 -13.7568 -28.5612 4.9148 3.3541 -0.8511 111.9066 6.7920 -15.4002 19.0200 85.3261 26.7274 3.3904 -3.5622 35.0573 -19.2482 -964.9552 -338.1992 -349.8694 332.2143 -109.9246 -56.9860 -12.4713 44.5179 -10.5956 -94.0801 -443.0995 -97.0036 11.3303 19.0065 -5.6163 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; 0.000000 1.421171 0.000000 1.394120 2.315894 0.000000 1.384563 2.308659 2.294223 0.000000 1.511798 2.343570 2.345982 2.377920 0.000000 2.747387 1.645228 2.956645 3.524484 3.845145 0.000000 2.251612 3.358451 2.858787 2.655485 1.116930 4.858028 0.000000 4.614869 5.795588 5.070638 3.560251 4.690359 7.073090 3.970246 0.000000 3.050982 3.350179 1.877592 3.758158 4.149396 2.971080 4.721465 6.507964 0.000000 5.751709 4.881667 5.895637 5.738920 7.124579 3.681580 7.977211 8.795546 5.235930 0.000000 3.358581 4.578201 3.788489 3.380670 2.416623 6.065505 1.301110 3.330366 5.592554 9.000999 0.000000 3.956747 5.215938 4.094590 4.116587 3.006034 6.607438 1.944843 3.836106 5.775951 9.632640 0.964055 0.000000 3.569520 2.613002 3.473925 4.306856 4.714146 0.989034 5.700173 7.800392 2.908923 3.253365 6.883227 7.361285 0.000000 3.522709 2.953874 3.030657 4.270841 4.727808 1.643734 5.609018 7.595439 2.002014 3.687477 6.711674 7.086999 1.043242 0.000000 3.439603 4.735571 3.866698 3.073979 2.894629 6.183349 1.895556 2.341735 5.606038 8.795641 1.000272 1.603057 6.979613 6.774924 0.000000 4.216407 3.212802 4.233975 4.705058 5.456749 1.660527 6.421885 8.149489 3.602403 2.269475 7.573932 8.113799 1.012258 1.720918 7.578366 0.000000 3.732132 3.709267 2.737283 4.410713 4.905804 2.873759 5.578533 7.314023 0.972306 4.665432 6.509598 6.726616 2.491550 1.456384 6.517141 3.071593 0.000000 4.521332 4.531493 3.398030 5.277800 5.556323 3.656270 6.191041 8.036986 1.573176 5.337037 7.083157 7.190434 3.165956 2.146897 7.144471 3.751577 0.963803 0.000000 3.758672 5.016514 4.151299 2.837744 3.830417 6.300388 3.124359 0.962701 5.647140 8.286409 2.600276 3.125164 7.026309 6.789017 1.620423 7.450568 6.485585 7.190133 0.000000 3.164569 4.320556 3.656965 2.039608 3.557894 5.526985 3.121128 1.561846 5.082555 7.341537 2.998925 3.647360 6.240295 6.049994 2.158091 6.595089 5.851005 6.624936 0.967402 0.000000 5.467951 4.458929 5.593303 5.679588 6.762565 3.085315 7.693685 8.953701 4.914563 0.963601 8.798394 9.403960 2.559057 3.139495 8.699236 1.547842 4.304827 4.935132 8.365863 7.446292 0.000000 6.278822 5.166844 6.433072 6.551066 7.499316 3.755258 8.474373 9.860483 5.724668 1.558057 9.617114 10.228753 3.189105 3.844868 9.560529 2.238351 5.059835 5.598976 9.274758 8.355656 0.963982 0.000000 2.099251 2.413416 3.153195 2.858821 0.965592 3.973136 1.731319 5.177033 4.859681 7.249379 2.921915 3.589931 4.906884 5.112929 3.453711 5.601142 5.519949 6.194055 4.407977 4.115095 6.845432 7.506681 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:-.5613,-.0166,-.4232;.5705,.3231,-1.2127;-.2777,-1.1038,.4022;-.9913,1.0748,.3123;-1.6346,-.4491,-1.3961;2.1485,.0015,-.876;-2.6832,-.4848,-1.0132;-4.1075,1.9003,1.8233;1.2194,-1.801,1.2955;4.6254,2.1453,.8043;-3.8905,-.4466,-.5297;-4.3069,-1.2861,-.3034;2.9919,-.3493,-.4969;2.7487,-.9873,.2919;-3.9273,.1657,.2604;3.6312,.3917,-.2383;2.189,-1.7933,1.3681;2.4897,-2.6836,1.5821;-3.5764,1.1751,1.4785;-2.6607,1.4799,1.4119;4.6692,1.4889,.1002;5.5019,1.6139,-.3691;-1.5752,-.0245,-2.2613; 1.4514160 0.3614531 0.3528400 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= 304 304 304 304 304 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.30127700e+00 4.17315547e-01 5.63064978e-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 0.003651429 -0.002016494 -0.003287253 -0.006228671 -0.001497695 -0.002681181 -0.002073649 0.008844971 0.002324946 0.004555657 -0.003485353 0.005578117 0.000677421 -0.001207182 -0.001700387 -0.000563099 -0.000315226 -0.000376933 -0.002767440 -0.000065367 0.000156538 0.002113803 -0.001859619 0.002093245 0.004983647 -0.001182747 -0.000767114 0.000619635 -0.000026365 0.003389808 0.002323473 0.000299938 0.000597091 0.001726415 0.001155847 -0.000924987 0.000062137 -0.000596880 0.000242106 -0.001012030 -0.001522098 -0.000312841 0.000372591 0.000515041 -0.000940724 0.000968784 0.000915778 -0.001729493 -0.001050561 -0.000507446 0.000218855 -0.000553497 0.003127665 -0.000204096 0.000382423 0.000729750 -0.001657987 -0.004348399 -0.000249215 0.001211269 0.000634319 0.000463626 -0.001072076 -0.003063170 -0.001576084 -0.000262501 -0.001411217 0.000055153 0.000105598 0.008844971 0.002298380 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902108253520 -783.902111389246 -0.000003135726 -783.902111403848 -0.000000014602 -783.902111419029 -0.000000015180 -783.902111420219 -0.000000001191 -783.902111420219 0.000000000000 -783.902111420 6 7.815388154013e+02 -3.158989659222e+03 9.374953856022e+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) PT9981.300S Wed Jun 28 10:49:25 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 0.945072 -0.438050 -0.384512 -0.346979 -0.780381 0.381212 0.601003 0.311237 0.343925 0.317333 -0.657410 0.314044 -0.625125 0.486624 0.466603 0.544784 -0.578331 0.317879 -0.583162 0.313590 -0.604945 0.325280 0.330306 1.00000 -24.79919 -24.78634 -24.77905 -19.34249 -19.31304 -19.30552 -19.29830 -19.28940 -19.26629 -7.01118 -1.34875 -1.30822 -1.29859 -1.24664 -1.21190 -1.19339 -1.18551 -1.17697 -1.15234 -0.76182 -0.75057 -0.73992 -0.73070 -0.71587 -0.70846 -0.70535 -0.68500 -0.66875 -0.64889 -0.64478 -0.59982 -0.58838 -0.56980 -0.56322 -0.55562 -0.55011 -0.54193 -0.53968 -0.53377 -0.52051 -0.51254 -0.49921 -0.49779 -0.49341 -0.48734 -0.46048 -0.13547 -0.12263 -0.10415 -0.09413 -0.07841 -0.05533 -0.04783 -0.04376 -0.03191 -0.02083 -0.00446 0.00185 0.00510 0.00994 0.02205 0.02535 0.03063 0.03456 0.03603 0.05028 0.05456 0.05751 0.06825 0.07084 0.07428 0.07698 0.08589 0.09028 0.09480 0.09978 0.11317 0.12659 0.13003 0.13805 0.13825 0.14375 0.14582 0.15155 0.16903 0.17160 0.18086 0.18360 0.19030 0.19651 0.20828 0.21645 0.23285 0.23854 0.24627 0.26521 0.28213 0.30927 0.31864 0.33773 0.34469 0.35513 0.36306 0.36866 0.37152 0.38299 0.38728 0.39263 0.39590 0.40329 0.41898 0.42710 0.44592 0.46179 0.47350 0.48660 0.51230 0.52123 0.52949 0.62746 0.74928 0.75726 0.77734 0.79419 0.79465 0.81500 0.82236 0.83587 0.84862 0.86705 0.87509 0.87772 0.88184 0.89834 0.90873 0.91587 0.92804 0.94703 0.96642 1.02681 1.05487 1.07279 1.09127 1.10072 1.12676 1.13281 1.14393 1.16699 1.18861 1.20053 1.21202 1.22440 1.23090 1.23789 1.24986 1.25852 1.26826 1.28146 1.28983 1.29502 1.30487 1.31282 1.31475 1.32425 1.33983 1.34664 1.36544 1.37641 1.39133 1.43449 1.44789 1.46252 1.48492 1.50738 1.52567 1.59259 1.61343 1.62960 1.67199 1.72466 1.75178 1.75762 1.78011 1.81776 1.85936 1.86776 1.87367 1.88149 1.88646 1.89930 1.90676 1.93284 1.96768 2.04708 2.07267 2.08389 2.09310 2.11064 2.14685 2.17779 2.18334 2.21178 2.25464 2.29304 2.33160 2.36595 2.39105 2.42868 2.47495 2.50819 2.52126 2.54338 2.58398 2.58832 2.61948 2.69331 2.88847 2.95590 2.96938 2.98331 2.99858 3.01976 3.03805 3.04274 3.08060 3.10794 3.13230 3.14186 3.15529 3.17046 3.18948 3.19851 3.30547 3.48226 3.50651 3.52458 3.55475 3.57526 3.63096 3.63283 3.65257 3.65932 3.67374 3.67841 3.69078 3.69546 3.70301 3.71417 3.72354 3.73758 3.74470 3.76069 3.78659 3.83745 3.86514 3.94809 4.10200 4.12309 4.23624 4.51634 4.53724 4.76609 4.79588 4.81895 4.84152 4.87312 4.91214 5.12011 5.13962 5.20209 5.22065 5.34299 5.46041 5.47931 5.50386 5.53710 5.58040 5.67002 5.75346 6.16523 6.17920 6.20218 6.27321 6.30246 6.34613 6.39145 6.49146 6.52498 14.40414 49.67937 49.71787 49.72382 49.73898 49.74943 49.77954 66.68672 66.69633 66.70617 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 0.968106 -0.463318 -0.365978 -0.347670 -0.773282 0.388983 0.596422 0.319289 0.348094 0.324820 -0.657904 0.317362 -0.612889 0.484934 0.447634 0.560444 -0.601950 0.327358 -0.610145 0.317038 -0.635613 0.330047 0.338217 1.00000 1.52078248e+00 2.71981740e-01 2.80950295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8654 0.6913 0.7141 3.9912 22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772 44.1079 -15.7901 -28.3177 7.6105 1.9173 0.8772 138.8585 -6.6177 -11.2055 28.9381 76.4721 29.3963 -8.4302 6.6957 35.1145 -24.2831 -807.5790 -290.3307 -326.1123 442.7643 -140.3539 -23.0434 -14.0568 17.4719 3.3909 -141.6996 -439.6677 -81.9827 72.9157 22.8282 -37.1922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021114 9.159E-9 1.02E-5 29.5962795,-14.6998712,-14.8964083,-4.0537039,-13.4376852,-2.9551922 C01 [X(B1F3H13O6)] -1.4237794 0.1461584 0.6458921 -0.000012054 -0.000028876 0.000001901 0.000002254 -0.000002680 -0.000002861 0.000007433 0.000032709 -0.000002438 -0.000005791 -0.000005249 0.000005602 -0.000005808 0.000002065 -0.000021903 -0.000000029 -0.000019257 0.000002641 0.000012131 0.000005252 0.000009289 -0.000001866 0.000005973 0.000002568 0.000008921 0.000002036 -0.000002352 -0.000011096 -0.000005266 0.000006147 0.000012468 0.000016685 0.000004363 0.000000211 -0.000011366 0.000004729 -0.000014002 0.000000066 0.000001801 -0.000005831 0.000012943 0.000004054 -0.000005627 -0.000001018 -0.000021173 0.000008518 0.000012819 -0.000022272 0.000008596 0.000004213 0.000013599 -0.000011881 -0.000007942 -0.000005290 0.000009072 -0.000010119 0.000007001 0.000000790 0.000000261 0.000002456 0.000017351 0.000001972 0.000002852 -0.000006026 -0.000000701 0.000002556 -0.000007734 -0.000004520 0.000006728 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF81 gas 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; Optimization basicity/ CONF81 gas 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/gas/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4212 1.3941 1.3846 1.5118 1.6452 1.1169 0.9656 0.989 1.3011 0.9627 0.9723 0.9636 0.9641 1.0003 1.0432 1.0123 1.4564 1.6204 1.5478 0.9638 0.9674 0.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.6907 110.7327 106.0365 111.3087 107.5994 110.2935 127.1131 117.0666 114.0314 112.2735 117.545 110.2215 109.3758 107.9308 112.1362 113.6882 109.4196 108.6899 123.7383 128.2409 108.0361 110.4561 127.7483 107.8595 124.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3666 170.7317 165.2792 183.0602 179.4689 178.4331 181.1723 179.3584 181.5719 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -23.9301 100.0086 -140.3441 -163.3881 -29.4497 78.1315 -147.9302 -43.4537 90.4846 9.8349 -112.7555 -104.3007 21.6735 122.6009 -111.425 138.123 4.9662 -94.4783 132.3649 5.7861 134.6423 128.2868 -102.8571 69.6434 -112.0582 -54.6792 123.6192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00059 0.00103 0.00109 0.00144 0.00260 0.00518 0.00594 0.00765 0.00858 0.01030 0.01111 0.01192 0.01560 0.01766 0.02038 0.02106 0.02270 0.02297 0.02499 0.02814 0.03053 0.03279 0.03667 0.03889 0.03971 0.04398 0.04404 0.04980 0.05653 0.06240 0.07709 0.07818 0.08133 0.08274 0.08976 0.09545 0.10158 0.10293 0.10413 0.13041 0.15095 0.18755 0.24593 0.26045 0.28788 0.29229 0.33890 0.39358 0.40302 0.41876 0.43914 0.49675 0.51783 0.52691 0.53311 0.53359 0.53509 0.53768 0.53920 0.59630 0.99992 Angle between quadratic step and forces= 78.71 degrees. 1 2 3 0.00150502 0.00000171 0.00000000 0.00000116 0.00000028 0.00000028 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 2.68562 2.63450 2.61644 2.85688 3.10903 2.11069 1.82470 1.86900 2.45874 1.81924 1.83739 1.82094 1.82180 1.89024 1.97144 1.91289 2.75217 3.06216 2.92500 1.82132 1.82812 1.82166 1.93192 1.93265 1.85069 1.94270 1.87796 1.92499 2.21854 2.04320 1.99022 1.95954 2.05155 1.92373 1.90897 1.88375 1.95715 1.98423 1.90973 1.89700 2.15964 2.23823 1.88559 1.92782 2.22963 1.88250 2.17085 2.87916 3.07818 2.97983 2.88467 3.19500 3.13232 3.11425 3.16205 3.13040 3.16903 -0.41766 1.74548 -2.44947 -2.85166 -0.51399 1.36365 -2.58187 -0.75841 1.57925 0.17165 -1.96795 -1.82039 0.37827 2.13979 -1.94473 2.41070 0.08668 -1.64896 2.31020 0.10099 2.34995 2.23903 -1.79519 1.21551 -1.95579 -0.95433 2.15756 0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00012 -0.00001 0.00013 0.00053 -0.00031 0.00002 -0.00001 0.00059 -0.00002 0.00005 0.00001 -0.00003 -0.00019 0.00021 -0.00012 -0.00040 0.00091 0.00050 0.00001 -0.00002 0.00002 0.00013 -0.00003 0.00000 0.00004 -0.00023 0.00008 0.00032 -0.00022 -0.00014 -0.00011 0.00043 0.00001 0.00000 0.00002 -0.00009 -0.00006 0.00003 -0.00004 -0.00116 0.00107 0.00005 0.00059 0.00043 -0.00013 -0.00031 -0.00092 -0.00002 0.00029 -0.00031 -0.00013 -0.00026 -0.00023 -0.00016 -0.00002 -0.00005 -0.00180 -0.00168 -0.00159 -0.00172 -0.00229 -0.00176 -0.00233 -0.00171 -0.00228 -0.00020 0.00007 0.00113 0.00155 0.00179 0.00221 0.00182 -0.00060 0.00229 -0.00013 0.00123 0.00011 0.00122 0.00009 -0.00106 -0.00115 -0.00089 -0.00099 -0.00009 0.00012 -0.00001 0.00013 0.00053 -0.00031 0.00002 -0.00001 0.00059 -0.00002 0.00005 0.00001 -0.00003 -0.00019 0.00021 -0.00012 -0.00040 0.00091 0.00050 0.00001 -0.00002 0.00002 0.00013 -0.00003 0.00000 0.00004 -0.00023 0.00008 0.00032 -0.00022 -0.00014 -0.00011 0.00043 0.00001 0.00000 0.00002 -0.00009 -0.00006 0.00003 -0.00004 -0.00116 0.00106 0.00005 0.00059 0.00043 -0.00013 -0.00031 -0.00092 -0.00002 0.00029 -0.00031 -0.00013 -0.00026 -0.00023 -0.00016 -0.00002 -0.00005 -0.00180 -0.00168 -0.00159 -0.00172 -0.00229 -0.00176 -0.00233 -0.00171 -0.00228 -0.00020 0.00007 0.00113 0.00155 0.00179 0.00221 0.00183 -0.00060 0.00229 -0.00014 0.00123 0.00011 0.00122 0.00009 -0.00106 -0.00115 -0.00089 -0.00099 2.68553 2.63462 2.61643 2.85702 3.10956 2.11038 1.82472 1.86899 2.45933 1.81922 1.83744 1.82095 1.82177 1.89005 1.97165 1.91277 2.75177 3.06307 2.92550 1.82133 1.82810 1.82168 1.93205 1.93262 1.85069 1.94274 1.87773 1.92507 2.21886 2.04298 1.99008 1.95944 2.05197 1.92374 1.90897 1.88376 1.95705 1.98417 1.90976 1.89696 2.15848 2.23929 1.88564 1.92841 2.23006 1.88238 2.17054 2.87825 3.07816 2.98012 2.88436 3.19488 3.13206 3.11401 3.16189 3.13038 3.16898 -0.41946 1.74380 -2.45106 -2.85338 -0.51629 1.36190 -2.58420 -0.76012 1.57698 0.17145 -1.96788 -1.81926 0.37983 2.14158 -1.94252 2.41253 0.08608 -1.64667 2.31007 0.10222 2.35006 2.24024 -1.79511 1.21445 -1.95694 -0.95523 2.15658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.004977 0.001505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.991309e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0728671401 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) -0.0195203423 0.000000 1.421171 0.000000 1.394120 2.315894 0.000000 1.384563 2.308659 2.294223 0.000000 1.511798 2.343570 2.345982 2.377920 0.000000 2.747387 1.645228 2.956645 3.524484 3.845145 0.000000 2.251612 3.358451 2.858787 2.655485 1.116930 4.858028 0.000000 4.614869 5.795588 5.070638 3.560251 4.690359 7.073090 3.970246 0.000000 3.050982 3.350179 1.877592 3.758158 4.149396 2.971080 4.721465 6.507964 0.000000 5.751709 4.881667 5.895637 5.738920 7.124579 3.681580 7.977211 8.795546 5.235930 0.000000 3.358581 4.578201 3.788489 3.380670 2.416623 6.065505 1.301110 3.330366 5.592554 9.000999 0.000000 3.956747 5.215938 4.094590 4.116587 3.006034 6.607438 1.944843 3.836106 5.775951 9.632640 0.964055 0.000000 3.569520 2.613002 3.473925 4.306856 4.714146 0.989034 5.700173 7.800392 2.908923 3.253365 6.883227 7.361285 0.000000 3.522709 2.953874 3.030657 4.270841 4.727808 1.643734 5.609018 7.595439 2.002014 3.687477 6.711674 7.086999 1.043242 0.000000 3.439603 4.735571 3.866698 3.073979 2.894629 6.183349 1.895556 2.341735 5.606038 8.795641 1.000272 1.603057 6.979613 6.774924 0.000000 4.216407 3.212802 4.233975 4.705058 5.456749 1.660527 6.421885 8.149489 3.602403 2.269475 7.573932 8.113799 1.012258 1.720918 7.578366 0.000000 3.732132 3.709267 2.737283 4.410713 4.905804 2.873759 5.578533 7.314023 0.972306 4.665432 6.509598 6.726616 2.491550 1.456384 6.517141 3.071593 0.000000 4.521332 4.531493 3.398030 5.277800 5.556323 3.656270 6.191041 8.036986 1.573176 5.337037 7.083157 7.190434 3.165956 2.146897 7.144471 3.751577 0.963803 0.000000 3.758672 5.016514 4.151299 2.837744 3.830417 6.300388 3.124359 0.962701 5.647140 8.286409 2.600276 3.125164 7.026309 6.789017 1.620423 7.450568 6.485585 7.190133 0.000000 3.164569 4.320556 3.656965 2.039608 3.557894 5.526985 3.121128 1.561846 5.082555 7.341537 2.998925 3.647360 6.240295 6.049994 2.158091 6.595089 5.851005 6.624936 0.967402 0.000000 5.467951 4.458929 5.593303 5.679588 6.762565 3.085315 7.693685 8.953701 4.914563 0.963601 8.798394 9.403960 2.559057 3.139495 8.699236 1.547842 4.304827 4.935132 8.365863 7.446292 0.000000 6.278822 5.166844 6.433072 6.551066 7.499316 3.755258 8.474373 9.860483 5.724668 1.558057 9.617114 10.228753 3.189105 3.844868 9.560529 2.238351 5.059835 5.598976 9.274758 8.355656 0.963982 0.000000 2.099251 2.413416 3.153195 2.858821 0.965592 3.973136 1.731319 5.177033 4.859681 7.249379 2.921915 3.589931 4.906884 5.112929 3.453711 5.601142 5.519949 6.194055 4.407977 4.115095 6.845432 7.506681 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:-.5613,-.0166,-.4232;.5705,.3231,-1.2127;-.2777,-1.1038,.4022;-.9913,1.0748,.3123;-1.6346,-.4491,-1.3961;2.1485,.0015,-.876;-2.6832,-.4848,-1.0132;-4.1075,1.9003,1.8233;1.2194,-1.801,1.2955;4.6254,2.1453,.8043;-3.8905,-.4466,-.5297;-4.3069,-1.2861,-.3034;2.9919,-.3493,-.4969;2.7487,-.9873,.2919;-3.9273,.1657,.2604;3.6312,.3917,-.2383;2.189,-1.7933,1.3681;2.4897,-2.6836,1.5821;-3.5764,1.1751,1.4785;-2.6607,1.4799,1.4119;4.6692,1.4889,.1002;5.5019,1.6139,-.3691;-1.5752,-.0245,-2.2613; 1.4514160 0.3614531 0.3528400 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111420247 -783.902111420 1 7.815388203216e+02 -3.158989702986e+03 9.374954244464e+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 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= 2.82D+01 1.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D+00 1.98D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.02D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.04D-05 8.22D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.17D-05. 50 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-10 9.37D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.72D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.907 2.105 59.583 -1.683 0.038 58.307 76.934 2.043 71.839 -2.939 -0.227 70.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2975.400S Wed Jun 28 10:55:45 2023 -24.79919 -24.78634 -24.77905 -19.34249 -19.31304 -19.30552 -19.29830 -19.28940 -19.26629 -7.01118 -1.34875 -1.30822 -1.29859 -1.24664 -1.21190 -1.19339 -1.18551 -1.17697 -1.15234 -0.76182 -0.75057 -0.73992 -0.73070 -0.71587 -0.70846 -0.70535 -0.68500 -0.66875 -0.64889 -0.64478 -0.59982 -0.58838 -0.56980 -0.56322 -0.55562 -0.55011 -0.54193 -0.53968 -0.53377 -0.52051 -0.51254 -0.49921 -0.49779 -0.49341 -0.48734 -0.46048 -0.13547 -0.12263 -0.10415 -0.09413 -0.07841 -0.05533 -0.04783 -0.04376 -0.03191 -0.02083 -0.00446 0.00185 0.00510 0.00994 0.02205 0.02535 0.03063 0.03456 0.03603 0.05028 0.05456 0.05751 0.06825 0.07084 0.07428 0.07698 0.08589 0.09028 0.09480 0.09978 0.11317 0.12659 0.13003 0.13805 0.13825 0.14375 0.14582 0.15155 0.16903 0.17160 0.18086 0.18360 0.19030 0.19651 0.20828 0.21645 0.23285 0.23854 0.24627 0.26521 0.28213 0.30927 0.31864 0.33773 0.34469 0.35513 0.36306 0.36866 0.37152 0.38299 0.38728 0.39263 0.39590 0.40329 0.41898 0.42710 0.44592 0.46179 0.47350 0.48660 0.51230 0.52123 0.52949 0.62746 0.74928 0.75726 0.77734 0.79419 0.79465 0.81500 0.82236 0.83587 0.84862 0.86705 0.87509 0.87772 0.88184 0.89834 0.90873 0.91587 0.92804 0.94703 0.96642 1.02681 1.05487 1.07279 1.09127 1.10072 1.12676 1.13281 1.14393 1.16699 1.18861 1.20053 1.21202 1.22440 1.23090 1.23789 1.24986 1.25852 1.26826 1.28146 1.28983 1.29502 1.30487 1.31282 1.31475 1.32425 1.33983 1.34664 1.36544 1.37641 1.39133 1.43449 1.44789 1.46252 1.48492 1.50738 1.52567 1.59259 1.61343 1.62960 1.67199 1.72466 1.75178 1.75762 1.78011 1.81776 1.85936 1.86776 1.87367 1.88149 1.88646 1.89930 1.90676 1.93284 1.96768 2.04708 2.07267 2.08389 2.09310 2.11064 2.14685 2.17779 2.18334 2.21178 2.25464 2.29304 2.33160 2.36595 2.39105 2.42868 2.47495 2.50819 2.52126 2.54338 2.58398 2.58832 2.61948 2.69331 2.88847 2.95590 2.96938 2.98331 2.99858 3.01976 3.03805 3.04274 3.08060 3.10794 3.13230 3.14186 3.15529 3.17046 3.18948 3.19851 3.30547 3.48226 3.50651 3.52458 3.55475 3.57526 3.63096 3.63283 3.65257 3.65932 3.67374 3.67841 3.69078 3.69546 3.70301 3.71417 3.72354 3.73758 3.74470 3.76069 3.78659 3.83745 3.86514 3.94809 4.10200 4.12309 4.23624 4.51634 4.53723 4.76609 4.79588 4.81895 4.84152 4.87312 4.91214 5.12011 5.13962 5.20209 5.22065 5.34299 5.46041 5.47931 5.50386 5.53710 5.58040 5.67002 5.75346 6.16523 6.17920 6.20218 6.27321 6.30246 6.34613 6.39145 6.49146 6.52498 14.40414 49.67937 49.71787 49.72382 49.73898 49.74943 49.77954 66.68672 66.69633 66.70617 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 0.968106 -0.463318 -0.365978 -0.347670 -0.773281 0.388983 0.596422 0.319289 0.348094 0.324820 -0.657904 0.317362 -0.612889 0.484934 0.447634 0.560444 -0.601950 0.327358 -0.610145 0.317038 -0.635613 0.330047 0.338217 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 0.968106 -0.463318 -0.365978 -0.347670 0.161358 0.107092 0.821473 0.073502 0.026182 0.019254 1.00000 1.52078246e+00 2.71980779e-01 2.80950318e-01 7.19074786e+01 2.10533573e+00 5.95832967e+01 -1.68308359e+00 3.76300642e-02 5.83068936e+01 -3.0408 -1.6257 -0.5790 -0.0007 0.0006 0.0007 13.7918 19.1864 22.6751 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) 0 1-A -783.9021114 2.761E-9 1.019E-5 0.1719782 0.191509 -783.7106024 -783.7096582 -783.7812588 29.5962784,-14.6998724,-14.896406,-4.0537019,-13.4376852,-2.9551918 C01 [X(B1F3H13O6)] -1.4237793 0.1461592 0.6458916 2.1516868 -0.1544584 -0.0828426 -0.2230821 1.8247369 0.0211704 -0.0766561 0.023555 1.8368444 -1.3996073 0.0002129 0.0385233 -0.0609367 -0.5330834 -0.0726646 -0.0051974 -0.0704076 -0.4767192 -0.5956306 0.1312176 0.0531198 0.2356281 -1.0986549 -0.137913 0.0779043 -0.1369216 -0.4697725 -0.7116905 0.1426239 -0.1808071 0.1739216 -0.5631837 0.19529 -0.2417022 0.2234154 -0.8419551 -1.5003449 0.0528377 0.1528832 0.0430187 -0.4581627 -0.0547534 0.2010651 -0.1030861 -0.8654357 0.8671084 -0.2411524 -0.1572024 -0.3380527 0.4273274 0.1280195 -0.1883153 0.1171684 0.396061 1.8867353 0.0638417 0.138249 0.1242096 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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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; 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 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF81 gas 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 46 656.0728671401 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) -0.0195203423 0.000000 1.421171 0.000000 1.394120 2.315894 0.000000 1.384563 2.308659 2.294223 0.000000 1.511798 2.343570 2.345982 2.377920 0.000000 2.747387 1.645228 2.956645 3.524484 3.845145 0.000000 2.251612 3.358451 2.858787 2.655485 1.116930 4.858028 0.000000 4.614869 5.795588 5.070638 3.560251 4.690359 7.073090 3.970246 0.000000 3.050982 3.350179 1.877592 3.758158 4.149396 2.971080 4.721465 6.507964 0.000000 5.751709 4.881667 5.895637 5.738920 7.124579 3.681580 7.977211 8.795546 5.235930 0.000000 3.358581 4.578201 3.788489 3.380670 2.416623 6.065505 1.301110 3.330366 5.592554 9.000999 0.000000 3.956747 5.215938 4.094590 4.116587 3.006034 6.607438 1.944843 3.836106 5.775951 9.632640 0.964055 0.000000 3.569520 2.613002 3.473925 4.306856 4.714146 0.989034 5.700173 7.800392 2.908923 3.253365 6.883227 7.361285 0.000000 3.522709 2.953874 3.030657 4.270841 4.727808 1.643734 5.609018 7.595439 2.002014 3.687477 6.711674 7.086999 1.043242 0.000000 3.439603 4.735571 3.866698 3.073979 2.894629 6.183349 1.895556 2.341735 5.606038 8.795641 1.000272 1.603057 6.979613 6.774924 0.000000 4.216407 3.212802 4.233975 4.705058 5.456749 1.660527 6.421885 8.149489 3.602403 2.269475 7.573932 8.113799 1.012258 1.720918 7.578366 0.000000 3.732132 3.709267 2.737283 4.410713 4.905804 2.873759 5.578533 7.314023 0.972306 4.665432 6.509598 6.726616 2.491550 1.456384 6.517141 3.071593 0.000000 4.521332 4.531493 3.398030 5.277800 5.556323 3.656270 6.191041 8.036986 1.573176 5.337037 7.083157 7.190434 3.165956 2.146897 7.144471 3.751577 0.963803 0.000000 3.758672 5.016514 4.151299 2.837744 3.830417 6.300388 3.124359 0.962701 5.647140 8.286409 2.600276 3.125164 7.026309 6.789017 1.620423 7.450568 6.485585 7.190133 0.000000 3.164569 4.320556 3.656965 2.039608 3.557894 5.526985 3.121128 1.561846 5.082555 7.341537 2.998925 3.647360 6.240295 6.049994 2.158091 6.595089 5.851005 6.624936 0.967402 0.000000 5.467951 4.458929 5.593303 5.679588 6.762565 3.085315 7.693685 8.953701 4.914563 0.963601 8.798394 9.403960 2.559057 3.139495 8.699236 1.547842 4.304827 4.935132 8.365863 7.446292 0.000000 6.278822 5.166844 6.433072 6.551066 7.499316 3.755258 8.474373 9.860483 5.724668 1.558057 9.617114 10.228753 3.189105 3.844868 9.560529 2.238351 5.059835 5.598976 9.274758 8.355656 0.963982 0.000000 2.099251 2.413416 3.153195 2.858821 0.965592 3.973136 1.731319 5.177033 4.859681 7.249379 2.921915 3.589931 4.906884 5.112929 3.453711 5.601142 5.519949 6.194055 4.407977 4.115095 6.845432 7.506681 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:-.5613,-.0166,-.4232;.5705,.3231,-1.2127;-.2777,-1.1038,.4022;-.9913,1.0748,.3123;-1.6346,-.4491,-1.3961;2.1485,.0015,-.876;-2.6832,-.4848,-1.0132;-4.1075,1.9003,1.8233;1.2194,-1.801,1.2955;4.6254,2.1453,.8043;-3.8905,-.4466,-.5297;-4.3069,-1.2861,-.3034;2.9919,-.3493,-.4969;2.7487,-.9873,.2919;-3.9273,.1657,.2604;3.6312,.3917,-.2383;2.189,-1.7933,1.3681;2.4897,-2.6836,1.5821;-3.5764,1.1751,1.4785;-2.6607,1.4799,1.4119;4.6692,1.4889,.1002;5.5019,1.6139,-.3691;-1.5752,-.0245,-2.2613; 1.4514160 0.3614531 0.3528400 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111420247 -783.902111420 1 7.815388140563e+02 -3.158989701780e+03 9.374954295060e+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. PT37.300S Wed Jun 28 10:55:50 2023 -24.79919 -24.78634 -24.77905 -19.34249 -19.31304 -19.30552 -19.29830 -19.28940 -19.26629 -7.01118 -1.34875 -1.30822 -1.29859 -1.24664 -1.21190 -1.19339 -1.18551 -1.17697 -1.15234 -0.76182 -0.75057 -0.73992 -0.73070 -0.71587 -0.70846 -0.70535 -0.68500 -0.66875 -0.64889 -0.64478 -0.59982 -0.58838 -0.56980 -0.56322 -0.55562 -0.55011 -0.54193 -0.53968 -0.53377 -0.52051 -0.51254 -0.49921 -0.49779 -0.49341 -0.48734 -0.46048 -0.13547 -0.12263 -0.10415 -0.09413 -0.07841 -0.05533 -0.04783 -0.04376 -0.03191 -0.02083 -0.00446 0.00185 0.00510 0.00994 0.02205 0.02535 0.03063 0.03456 0.03603 0.05028 0.05456 0.05751 0.06825 0.07084 0.07428 0.07698 0.08589 0.09028 0.09480 0.09978 0.11317 0.12659 0.13003 0.13805 0.13825 0.14375 0.14582 0.15155 0.16903 0.17160 0.18086 0.18360 0.19030 0.19651 0.20828 0.21645 0.23285 0.23854 0.24627 0.26521 0.28213 0.30927 0.31864 0.33773 0.34469 0.35513 0.36306 0.36866 0.37152 0.38299 0.38728 0.39263 0.39590 0.40329 0.41898 0.42710 0.44592 0.46179 0.47350 0.48660 0.51230 0.52123 0.52949 0.62746 0.74928 0.75726 0.77734 0.79419 0.79465 0.81500 0.82236 0.83587 0.84862 0.86705 0.87509 0.87772 0.88184 0.89834 0.90873 0.91587 0.92804 0.94703 0.96642 1.02681 1.05487 1.07279 1.09127 1.10072 1.12676 1.13281 1.14393 1.16699 1.18861 1.20053 1.21202 1.22440 1.23090 1.23789 1.24986 1.25852 1.26826 1.28146 1.28983 1.29502 1.30487 1.31282 1.31475 1.32425 1.33983 1.34664 1.36544 1.37641 1.39133 1.43449 1.44789 1.46252 1.48492 1.50738 1.52567 1.59259 1.61343 1.62960 1.67199 1.72466 1.75178 1.75762 1.78011 1.81776 1.85936 1.86776 1.87367 1.88149 1.88646 1.89930 1.90676 1.93284 1.96768 2.04708 2.07267 2.08389 2.09310 2.11064 2.14685 2.17779 2.18334 2.21178 2.25464 2.29304 2.33160 2.36595 2.39105 2.42868 2.47495 2.50819 2.52126 2.54338 2.58398 2.58832 2.61948 2.69331 2.88847 2.95590 2.96938 2.98331 2.99858 3.01976 3.03805 3.04274 3.08060 3.10794 3.13230 3.14186 3.15529 3.17046 3.18948 3.19851 3.30547 3.48226 3.50651 3.52458 3.55475 3.57526 3.63096 3.63283 3.65257 3.65932 3.67374 3.67841 3.69078 3.69546 3.70301 3.71417 3.72354 3.73758 3.74470 3.76069 3.78659 3.83745 3.86514 3.94809 4.10200 4.12309 4.23624 4.51634 4.53724 4.76609 4.79588 4.81895 4.84152 4.87312 4.91214 5.12011 5.13962 5.20209 5.22065 5.34299 5.46041 5.47931 5.50386 5.53710 5.58040 5.67002 5.75346 6.16523 6.17920 6.20218 6.27321 6.30246 6.34613 6.39145 6.49146 6.52498 14.40414 49.67937 49.71787 49.72382 49.73898 49.74943 49.77954 66.68672 66.69633 66.70617 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 0.968106 -0.463318 -0.365978 -0.347670 -0.773282 0.388983 0.596422 0.319289 0.348094 0.324820 -0.657904 0.317361 -0.612889 0.484934 0.447634 0.560444 -0.601949 0.327358 -0.610145 0.317038 -0.635613 0.330047 0.338217 1.00000 3.8654 0.6913 0.7141 3.9912 22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772 44.1079 -15.7901 -28.3177 7.6105 1.9173 0.8772 138.8585 -6.6177 -11.2055 28.9381 76.4721 29.3963 -8.4302 6.6957 35.1145 -24.2831 -807.5790 -290.3308 -326.1122 442.7643 -140.3539 -23.0434 -14.0567 17.4719 3.3909 -141.6996 -439.6677 -81.9827 72.9157 22.8282 -37.1922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021114 RMSD=3.441e-09 Dipole=-1.423779,0.1461582,0.6458927 Quadrupole=29.596279,-14.6998711,-14.8964079,-4.0537057,-13.4376863,-2.9551906 PG=C01 [X(B1F3H13O6)] 0 0.4194081966 -0.2489049171 -0.4174825117 0 -0.8805399187 -0.7454157691 -0.7061674871 0 0.3885975502 1.1320681782 -0.2289782466 0 0.9577609427 -0.8949631439 0.6824262353 0 1.2541662337 -0.5238313923 -1.6475753513 0 -2.3187864444 -0.0535894822 -0.3066716238 0 2.3637931097 -0.4733532658 -1.5304719028 0 4.2986896001 -1.3624124435 1.820439169 0 -0.8230821957 2.4049811996 0.4319874859 0 -4.4315390732 -0.6781455216 2.6429449522 0 3.6475991061 -0.4625643709 -1.3192566847 0 4.1445220377 0.3019109471 -1.632380854 0 -3.0325086721 0.5669350121 -0.0172946866 0 -2.5815062458 1.4606294578 0.2764057554 0 3.8395027061 -0.6081448543 -0.3484203922 0 -3.6276745757 0.1591945075 0.6927701036 0 -1.7479414409 2.5883396362 0.6694612842 0 -1.9478880442 3.5047292057 0.4477231361 0 3.7363811766 -0.8238479861 1.2542674347 0 2.8171986067 -0.971909162 1.5170360982 0 -4.6080329203 -0.4515921538 1.723135163 0 -5.5324205464 -0.6552222128 1.540639953 0 0.9738705048 -1.3010135255 -2.1473656868 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 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF81 gas 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 46 656.0728671401 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) -0.0195203423 0.000000 1.421171 0.000000 1.394120 2.315894 0.000000 1.384563 2.308659 2.294223 0.000000 1.511798 2.343570 2.345982 2.377920 0.000000 2.747387 1.645228 2.956645 3.524484 3.845145 0.000000 2.251612 3.358451 2.858787 2.655485 1.116930 4.858028 0.000000 4.614869 5.795588 5.070638 3.560251 4.690359 7.073090 3.970246 0.000000 3.050982 3.350179 1.877592 3.758158 4.149396 2.971080 4.721465 6.507964 0.000000 5.751709 4.881667 5.895637 5.738920 7.124579 3.681580 7.977211 8.795546 5.235930 0.000000 3.358581 4.578201 3.788489 3.380670 2.416623 6.065505 1.301110 3.330366 5.592554 9.000999 0.000000 3.956747 5.215938 4.094590 4.116587 3.006034 6.607438 1.944843 3.836106 5.775951 9.632640 0.964055 0.000000 3.569520 2.613002 3.473925 4.306856 4.714146 0.989034 5.700173 7.800392 2.908923 3.253365 6.883227 7.361285 0.000000 3.522709 2.953874 3.030657 4.270841 4.727808 1.643734 5.609018 7.595439 2.002014 3.687477 6.711674 7.086999 1.043242 0.000000 3.439603 4.735571 3.866698 3.073979 2.894629 6.183349 1.895556 2.341735 5.606038 8.795641 1.000272 1.603057 6.979613 6.774924 0.000000 4.216407 3.212802 4.233975 4.705058 5.456749 1.660527 6.421885 8.149489 3.602403 2.269475 7.573932 8.113799 1.012258 1.720918 7.578366 0.000000 3.732132 3.709267 2.737283 4.410713 4.905804 2.873759 5.578533 7.314023 0.972306 4.665432 6.509598 6.726616 2.491550 1.456384 6.517141 3.071593 0.000000 4.521332 4.531493 3.398030 5.277800 5.556323 3.656270 6.191041 8.036986 1.573176 5.337037 7.083157 7.190434 3.165956 2.146897 7.144471 3.751577 0.963803 0.000000 3.758672 5.016514 4.151299 2.837744 3.830417 6.300388 3.124359 0.962701 5.647140 8.286409 2.600276 3.125164 7.026309 6.789017 1.620423 7.450568 6.485585 7.190133 0.000000 3.164569 4.320556 3.656965 2.039608 3.557894 5.526985 3.121128 1.561846 5.082555 7.341537 2.998925 3.647360 6.240295 6.049994 2.158091 6.595089 5.851005 6.624936 0.967402 0.000000 5.467951 4.458929 5.593303 5.679588 6.762565 3.085315 7.693685 8.953701 4.914563 0.963601 8.798394 9.403960 2.559057 3.139495 8.699236 1.547842 4.304827 4.935132 8.365863 7.446292 0.000000 6.278822 5.166844 6.433072 6.551066 7.499316 3.755258 8.474373 9.860483 5.724668 1.558057 9.617114 10.228753 3.189105 3.844868 9.560529 2.238351 5.059835 5.598976 9.274758 8.355656 0.963982 0.000000 2.099251 2.413416 3.153195 2.858821 0.965592 3.973136 1.731319 5.177033 4.859681 7.249379 2.921915 3.589931 4.906884 5.112929 3.453711 5.601142 5.519949 6.194055 4.407977 4.115095 6.845432 7.506681 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:-.5613,-.0166,-.4232;.5705,.3231,-1.2127;-.2777,-1.1038,.4022;-.9913,1.0748,.3123;-1.6346,-.4491,-1.3961;2.1485,.0015,-.876;-2.6832,-.4848,-1.0132;-4.1075,1.9003,1.8233;1.2194,-1.801,1.2955;4.6254,2.1453,.8043;-3.8905,-.4466,-.5297;-4.3069,-1.2861,-.3034;2.9919,-.3493,-.4969;2.7487,-.9873,.2919;-3.9273,.1657,.2604;3.6312,.3917,-.2383;2.189,-1.7933,1.3681;2.4897,-2.6836,1.5821;-3.5764,1.1751,1.4785;-2.6607,1.4799,1.4119;4.6692,1.4889,.1002;5.5019,1.6139,-.3691;-1.5752,-.0245,-2.2613; 1.4514160 0.3614531 0.3528400 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111420247 -783.902111420 1 7.815388140563e+02 -3.158989701780e+03 9.374954295060e+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. PT839.200S Wed Jun 28 10:57:50 2023 -24.79919 -24.78634 -24.77905 -19.34249 -19.31304 -19.30552 -19.29830 -19.28940 -19.26629 -7.01118 -1.34875 -1.30822 -1.29859 -1.24664 -1.21190 -1.19339 -1.18551 -1.17697 -1.15234 -0.76182 -0.75057 -0.73992 -0.73070 -0.71587 -0.70846 -0.70535 -0.68500 -0.66875 -0.64889 -0.64478 -0.59982 -0.58838 -0.56980 -0.56322 -0.55562 -0.55011 -0.54193 -0.53968 -0.53377 -0.52051 -0.51254 -0.49921 -0.49779 -0.49341 -0.48734 -0.46048 -0.13547 -0.12263 -0.10415 -0.09413 -0.07841 -0.05533 -0.04783 -0.04376 -0.03191 -0.02083 -0.00446 0.00185 0.00510 0.00994 0.02205 0.02535 0.03063 0.03456 0.03603 0.05028 0.05456 0.05751 0.06825 0.07084 0.07428 0.07698 0.08589 0.09028 0.09480 0.09978 0.11317 0.12659 0.13003 0.13805 0.13825 0.14375 0.14582 0.15155 0.16903 0.17160 0.18086 0.18360 0.19030 0.19651 0.20828 0.21645 0.23285 0.23854 0.24627 0.26521 0.28213 0.30927 0.31864 0.33773 0.34469 0.35513 0.36306 0.36866 0.37152 0.38299 0.38728 0.39263 0.39590 0.40329 0.41898 0.42710 0.44592 0.46179 0.47350 0.48660 0.51230 0.52123 0.52949 0.62746 0.74928 0.75726 0.77734 0.79419 0.79465 0.81500 0.82236 0.83587 0.84862 0.86705 0.87509 0.87772 0.88184 0.89834 0.90873 0.91587 0.92804 0.94703 0.96642 1.02681 1.05487 1.07279 1.09127 1.10072 1.12676 1.13281 1.14393 1.16699 1.18861 1.20053 1.21202 1.22440 1.23090 1.23789 1.24986 1.25852 1.26826 1.28146 1.28983 1.29502 1.30487 1.31282 1.31475 1.32425 1.33983 1.34664 1.36544 1.37641 1.39133 1.43449 1.44789 1.46252 1.48492 1.50738 1.52567 1.59259 1.61343 1.62960 1.67199 1.72466 1.75178 1.75762 1.78011 1.81776 1.85936 1.86776 1.87367 1.88149 1.88646 1.89930 1.90676 1.93284 1.96768 2.04708 2.07267 2.08389 2.09310 2.11064 2.14685 2.17779 2.18334 2.21178 2.25464 2.29304 2.33160 2.36595 2.39105 2.42868 2.47495 2.50819 2.52126 2.54338 2.58398 2.58832 2.61948 2.69331 2.88847 2.95590 2.96938 2.98331 2.99858 3.01976 3.03805 3.04274 3.08060 3.10794 3.13230 3.14186 3.15529 3.17046 3.18948 3.19851 3.30547 3.48226 3.50651 3.52458 3.55475 3.57526 3.63096 3.63283 3.65257 3.65932 3.67374 3.67841 3.69078 3.69546 3.70301 3.71417 3.72354 3.73758 3.74470 3.76069 3.78659 3.83745 3.86514 3.94809 4.10200 4.12309 4.23624 4.51634 4.53724 4.76609 4.79588 4.81895 4.84152 4.87312 4.91214 5.12011 5.13962 5.20209 5.22065 5.34299 5.46041 5.47931 5.50386 5.53710 5.58040 5.67002 5.75346 6.16523 6.17920 6.20218 6.27321 6.30246 6.34613 6.39145 6.49146 6.52498 14.40414 49.67937 49.71787 49.72382 49.73898 49.74943 49.77954 66.68672 66.69633 66.70617 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 0.968106 -0.463318 -0.365978 -0.347670 -0.773282 0.388983 0.596422 0.319289 0.348094 0.324820 -0.657904 0.317361 -0.612889 0.484934 0.447634 0.560444 -0.601949 0.327358 -0.610145 0.317038 -0.635613 0.330047 0.338217 1.00000 3.8654 0.6913 0.7141 3.9912 22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772 44.1079 -15.7901 -28.3177 7.6105 1.9173 0.8772 138.8585 -6.6177 -11.2055 28.9381 76.4721 29.3963 -8.4302 6.6957 35.1145 -24.2831 -807.5790 -290.3308 -326.1122 442.7643 -140.3539 -23.0434 -14.0567 17.4719 3.3909 -141.6996 -439.6677 -81.9827 72.9157 22.8282 -37.1922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021114 RMSD=3.441e-09 Dipole=-1.423779,0.1461582,0.6458927 Quadrupole=29.596279,-14.6998711,-14.8964079,-4.0537057,-13.4376863,-2.9551906 PG=C01 [X(B1F3H13O6)] 0 0.4194081966 -0.2489049171 -0.4174825117 0 -0.8805399187 -0.7454157691 -0.7061674871 0 0.3885975502 1.1320681782 -0.2289782466 0 0.9577609427 -0.8949631439 0.6824262353 0 1.2541662337 -0.5238313923 -1.6475753513 0 -2.3187864444 -0.0535894822 -0.3066716238 0 2.3637931097 -0.4733532658 -1.5304719028 0 4.2986896001 -1.3624124435 1.820439169 0 -0.8230821957 2.4049811996 0.4319874859 0 -4.4315390732 -0.6781455216 2.6429449522 0 3.6475991061 -0.4625643709 -1.3192566847 0 4.1445220377 0.3019109471 -1.632380854 0 -3.0325086721 0.5669350121 -0.0172946866 0 -2.5815062458 1.4606294578 0.2764057554 0 3.8395027061 -0.6081448543 -0.3484203922 0 -3.6276745757 0.1591945075 0.6927701036 0 -1.7479414409 2.5883396362 0.6694612842 0 -1.9478880442 3.5047292057 0.4477231361 0 3.7363811766 -0.8238479861 1.2542674347 0 2.8171986067 -0.971909162 1.5170360982 0 -4.6080329203 -0.4515921538 1.723135163 0 -5.5324205464 -0.6552222128 1.540639953 0 0.9738705048 -1.3010135255 -2.1473656868 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 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:.4194,-.2489,-.4175;-.8805,-.7454,-.7062;.3886,1.1321,-.229;.9578,-.895,.6824;1.2542,-.5238,-1.6476;-2.3188,-.0536,-.3067;2.3638,-.4734,-1.5305;4.2987,-1.3624,1.8204;-.8231,2.405,.432;-4.4315,-.6781,2.6429;3.6476,-.4626,-1.3193;4.1445,.3019,-1.6324;-3.0325,.5669,-.0173;-2.5815,1.4606,.2764;3.8395,-.6081,-.3484;-3.6277,.1592,.6928;-1.7479,2.5883,.6695;-1.9479,3.5047,.4477;3.7364,-.8238,1.2543;2.8172,-.9719,1.517;-4.608,-.4516,1.7231;-5.5324,-.6552,1.5406;.9739,-1.301,-2.1474; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF81 gas 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 46 656.0728671401 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) -0.0195203423 0.000000 1.421171 0.000000 1.394120 2.315894 0.000000 1.384563 2.308659 2.294223 0.000000 1.511798 2.343570 2.345982 2.377920 0.000000 2.747387 1.645228 2.956645 3.524484 3.845145 0.000000 2.251612 3.358451 2.858787 2.655485 1.116930 4.858028 0.000000 4.614869 5.795588 5.070638 3.560251 4.690359 7.073090 3.970246 0.000000 3.050982 3.350179 1.877592 3.758158 4.149396 2.971080 4.721465 6.507964 0.000000 5.751709 4.881667 5.895637 5.738920 7.124579 3.681580 7.977211 8.795546 5.235930 0.000000 3.358581 4.578201 3.788489 3.380670 2.416623 6.065505 1.301110 3.330366 5.592554 9.000999 0.000000 3.956747 5.215938 4.094590 4.116587 3.006034 6.607438 1.944843 3.836106 5.775951 9.632640 0.964055 0.000000 3.569520 2.613002 3.473925 4.306856 4.714146 0.989034 5.700173 7.800392 2.908923 3.253365 6.883227 7.361285 0.000000 3.522709 2.953874 3.030657 4.270841 4.727808 1.643734 5.609018 7.595439 2.002014 3.687477 6.711674 7.086999 1.043242 0.000000 3.439603 4.735571 3.866698 3.073979 2.894629 6.183349 1.895556 2.341735 5.606038 8.795641 1.000272 1.603057 6.979613 6.774924 0.000000 4.216407 3.212802 4.233975 4.705058 5.456749 1.660527 6.421885 8.149489 3.602403 2.269475 7.573932 8.113799 1.012258 1.720918 7.578366 0.000000 3.732132 3.709267 2.737283 4.410713 4.905804 2.873759 5.578533 7.314023 0.972306 4.665432 6.509598 6.726616 2.491550 1.456384 6.517141 3.071593 0.000000 4.521332 4.531493 3.398030 5.277800 5.556323 3.656270 6.191041 8.036986 1.573176 5.337037 7.083157 7.190434 3.165956 2.146897 7.144471 3.751577 0.963803 0.000000 3.758672 5.016514 4.151299 2.837744 3.830417 6.300388 3.124359 0.962701 5.647140 8.286409 2.600276 3.125164 7.026309 6.789017 1.620423 7.450568 6.485585 7.190133 0.000000 3.164569 4.320556 3.656965 2.039608 3.557894 5.526985 3.121128 1.561846 5.082555 7.341537 2.998925 3.647360 6.240295 6.049994 2.158091 6.595089 5.851005 6.624936 0.967402 0.000000 5.467951 4.458929 5.593303 5.679588 6.762565 3.085315 7.693685 8.953701 4.914563 0.963601 8.798394 9.403960 2.559057 3.139495 8.699236 1.547842 4.304827 4.935132 8.365863 7.446292 0.000000 6.278822 5.166844 6.433072 6.551066 7.499316 3.755258 8.474373 9.860483 5.724668 1.558057 9.617114 10.228753 3.189105 3.844868 9.560529 2.238351 5.059835 5.598976 9.274758 8.355656 0.963982 0.000000 2.099251 2.413416 3.153195 2.858821 0.965592 3.973136 1.731319 5.177033 4.859681 7.249379 2.921915 3.589931 4.906884 5.112929 3.453711 5.601142 5.519949 6.194055 4.407977 4.115095 6.845432 7.506681 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:-.5613,-.0166,-.4232;.5705,.3231,-1.2127;-.2777,-1.1038,.4022;-.9913,1.0748,.3123;-1.6346,-.4491,-1.3961;2.1485,.0015,-.876;-2.6832,-.4848,-1.0132;-4.1075,1.9003,1.8233;1.2194,-1.801,1.2955;4.6254,2.1453,.8043;-3.8905,-.4466,-.5297;-4.3069,-1.2861,-.3034;2.9919,-.3493,-.4969;2.7487,-.9873,.2919;-3.9273,.1657,.2604;3.6312,.3917,-.2383;2.189,-1.7933,1.3681;2.4897,-2.6836,1.5821;-3.5764,1.1751,1.4785;-2.6607,1.4799,1.4119;4.6692,1.4889,.1002;5.5019,1.6139,-.3691;-1.5752,-.0245,-2.2613; 1.4514160 0.3614531 0.3528400 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= 5.42D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907472559471 -783.925893703727 -0.018421144256 -783.944479159749 -0.018585456022 -783.944664668734 -0.000185508985 -783.944676521139 -0.000011852406 -783.944677516813 -0.000000995673 -783.944677565630 -0.000000048818 -783.944677575158 -0.000000009527 -783.944677575211 -0.000000000053 -783.944677575 9 7.814144689398e+02 -3.159124320357e+03 9.377118270446e+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. PT914.900S Wed Jun 28 10:59:45 2023 -24.79700 -24.78387 -24.77655 -19.34149 -19.31094 -19.30487 -19.29744 -19.28886 -19.26549 -7.00000 -1.34437 -1.30460 -1.29467 -1.24482 -1.20935 -1.19191 -1.18356 -1.17512 -1.15046 -0.75957 -0.74827 -0.73675 -0.72797 -0.71425 -0.70611 -0.70359 -0.68235 -0.66573 -0.64541 -0.64141 -0.59882 -0.58713 -0.56867 -0.56157 -0.55413 -0.54907 -0.54131 -0.53885 -0.53248 -0.51970 -0.51148 -0.49882 -0.49825 -0.49344 -0.48739 -0.46062 -0.13537 -0.12272 -0.10435 -0.09445 -0.07877 -0.05660 -0.04918 -0.04466 -0.03271 -0.02196 -0.00614 0.00012 0.00338 0.00744 0.02019 0.02383 0.02875 0.03321 0.03381 0.04805 0.05016 0.05483 0.06383 0.06852 0.07167 0.07374 0.08140 0.08672 0.08983 0.09246 0.10608 0.11911 0.12606 0.13146 0.13433 0.14003 0.14401 0.14613 0.16324 0.16635 0.17177 0.17965 0.18130 0.19103 0.20234 0.20998 0.21548 0.22613 0.23521 0.24816 0.26447 0.27458 0.28254 0.29754 0.30749 0.31630 0.32443 0.33933 0.34402 0.34959 0.35080 0.36118 0.36636 0.37334 0.37673 0.38979 0.40189 0.40356 0.41394 0.42187 0.44307 0.45229 0.46074 0.46473 0.47809 0.48997 0.49844 0.51009 0.52103 0.54097 0.55375 0.56323 0.57183 0.58175 0.59684 0.59695 0.60776 0.63232 0.63594 0.65423 0.66599 0.67226 0.68223 0.68552 0.70531 0.72529 0.73502 0.74218 0.74812 0.76408 0.77188 0.78006 0.79140 0.81822 0.82613 0.83392 0.83605 0.85109 0.86269 0.86504 0.87618 0.88754 0.89280 0.89962 0.91315 0.92412 0.92634 0.93762 0.95330 0.96113 0.96509 0.97815 0.99019 0.99355 1.00191 1.01013 1.01529 1.02959 1.03866 1.04453 1.05303 1.06658 1.07841 1.07951 1.09871 1.10362 1.11093 1.11321 1.11943 1.13276 1.14165 1.15365 1.18008 1.18513 1.19046 1.20307 1.20629 1.21760 1.24001 1.25246 1.25446 1.26255 1.26675 1.27223 1.28875 1.30305 1.32219 1.32778 1.33661 1.34099 1.35572 1.36610 1.37374 1.38894 1.40349 1.41082 1.42419 1.43535 1.43766 1.45810 1.48061 1.49097 1.50399 1.52055 1.52651 1.54318 1.55521 1.55915 1.57187 1.58791 1.61581 1.63960 1.64746 1.65742 1.67321 1.68838 1.72551 1.76217 1.78630 1.80650 1.84321 1.86410 1.91563 1.96368 1.98353 2.00564 2.06137 2.08291 2.09941 2.12219 2.14802 2.19437 2.19943 2.34885 2.36529 2.43775 2.48852 2.54362 2.54392 2.56470 2.58149 2.58908 2.60122 2.63020 2.63629 2.65588 2.66365 2.68993 2.72606 2.75567 2.76927 2.80716 2.81507 2.85253 2.89094 2.95263 2.98229 3.01190 3.02725 3.05420 3.08090 3.08485 3.11189 3.11928 3.12275 3.14447 3.16295 3.16716 3.17463 3.19102 3.21283 3.23521 3.24983 3.26208 3.26556 3.27984 3.28459 3.29548 3.32126 3.33372 3.34988 3.36143 3.38121 3.38253 3.44229 3.45522 3.54009 3.60948 3.62403 3.65840 3.66351 3.67021 3.77309 3.81552 3.82019 3.83107 3.84921 3.84958 3.85115 3.91392 3.93738 3.94370 3.95410 3.97340 4.01127 4.08100 4.10084 4.11531 4.17519 4.19003 4.19864 4.20586 4.23244 4.34598 4.41078 4.44727 4.47257 4.48913 4.49911 4.52316 4.53720 4.54147 4.56178 4.58026 4.58643 4.60105 4.61236 4.61920 4.65297 4.66177 4.68064 4.70235 4.72321 4.73242 4.77347 4.80305 4.81045 4.82174 4.85436 4.86762 4.88450 4.89564 4.90668 4.93525 4.94572 4.96889 4.97686 4.98807 4.99414 5.03414 5.04734 5.06471 5.06820 5.07399 5.07581 5.09092 5.10260 5.11159 5.12588 5.13901 5.15327 5.18250 5.18780 5.22241 5.25185 5.26146 5.28602 5.29389 5.30165 5.30970 5.32558 5.32980 5.37285 5.38865 5.39222 5.40549 5.42675 5.45393 5.46633 5.47018 5.53224 5.56236 5.57933 5.60009 5.61577 5.62565 5.64096 5.64816 5.65208 5.68988 5.69460 5.77452 5.98558 6.26588 6.32336 6.36091 6.37163 6.41695 6.45949 6.50870 6.51413 6.51785 6.52251 6.52784 6.54227 6.56609 6.57142 6.59114 6.62400 6.64784 6.69113 6.75162 6.75512 6.76334 6.79624 6.83146 6.84660 6.85602 6.86114 6.87793 6.89560 6.90589 6.91247 6.95849 6.97256 7.02524 7.04287 7.10320 7.20992 7.22906 7.29905 7.31978 7.35075 7.55612 7.89663 7.91323 14.16019 14.17306 14.20261 14.22132 14.23136 14.23300 14.24058 14.25398 14.26928 14.27688 14.28020 14.29766 14.30006 14.30426 14.31416 14.34165 14.37522 14.43362 14.51991 14.52508 14.53435 14.54968 14.61938 14.66273 14.75916 14.80795 14.85218 14.89408 14.92140 14.94363 15.86260 19.19876 19.20919 19.21750 19.23484 19.24545 19.25419 19.26986 19.29409 19.33932 19.39957 19.40273 19.43627 19.46254 19.50437 19.51299 49.78952 49.84394 49.84747 49.88368 49.89123 49.97699 66.84280 66.93024 66.95855 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 1.183596 -0.404246 -0.426138 -0.447896 -0.870582 0.404452 0.674325 0.264302 0.380831 0.252593 -0.669457 0.256361 -0.682755 0.584039 0.482944 0.563033 -0.609387 0.269397 -0.576168 0.334202 -0.494804 0.258688 0.272671 1.00000 3.8278 0.6234 0.6590 3.9339 22.8332 -37.5285 -49.2691 7.4677 1.9256 0.7937 44.1547 -16.2071 -27.9476 7.4677 1.9256 0.7937 135.1541 -6.7245 -11.0119 28.5479 73.9161 28.5579 -8.3297 6.3721 34.1985 -23.9341 -810.1160 -293.4311 -324.2581 430.3474 -139.1798 -22.5086 -13.9430 17.4636 2.7609 -148.3675 -433.9239 -82.7732 70.8295 22.9926 -36.9138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446776 RMSD=8.897e-09 Dipole=-1.4132338,0.1561309,0.6113597 Quadrupole=29.6323896,-14.7796968,-14.8526928,-4.116646,-13.3381724,-2.6670556 PG=C01 [X(B1F3H13O6)] 0 0.4194081966 -0.2489049171 -0.4174825117 0 -0.8805399187 -0.7454157691 -0.7061674871 0 0.3885975502 1.1320681782 -0.2289782466 0 0.9577609427 -0.8949631439 0.6824262353 0 1.2541662337 -0.5238313923 -1.6475753513 0 -2.3187864444 -0.0535894822 -0.3066716238 0 2.3637931097 -0.4733532658 -1.5304719028 0 4.2986896001 -1.3624124435 1.820439169 0 -0.8230821957 2.4049811996 0.4319874859 0 -4.4315390732 -0.6781455216 2.6429449522 0 3.6475991061 -0.4625643709 -1.3192566847 0 4.1445220377 0.3019109471 -1.632380854 0 -3.0325086721 0.5669350121 -0.0172946866 0 -2.5815062458 1.4606294578 0.2764057554 0 3.8395027061 -0.6081448543 -0.3484203922 0 -3.6276745757 0.1591945075 0.6927701036 0 -1.7479414409 2.5883396362 0.6694612842 0 -1.9478880442 3.5047292057 0.4477231361 0 3.7363811766 -0.8238479861 1.2542674347 0 2.8171986067 -0.971909162 1.5170360982 0 -4.6080329203 -0.4515921538 1.723135163 0 -5.5324205464 -0.6552222128 1.540639953 0 0.9738705048 -1.3010135255 -2.1473656868