Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF7 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6586,.3581,.8661;.3202,.2807,-.5142;.2529,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141345/Gau-24232.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141345/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4233 1.3959 1.3967 1.4631 1.7189 1.3721 0.9652 0.9843 1.0747 0.965 0.9652 0.9656 0.9693 1.039 1.0411 1.0414 1.4694 1.4718 1.4668 0.9658 0.965 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 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 22 109.0389 108.8561 105.9011 109.4571 111.0138 112.4509 113.9339 119.7934 113.2601 109.5551 108.1104 108.9811 107.6284 106.8707 105.8912 108.2897 108.0258 104.7284 106.581 107.0711 104.6701 108.3094 106.4777 104.7408 108.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2136 178.5061 178.6982 178.0316 172.7305 177.4341 179.876 180.0256 180.3162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 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 -51.975 67.3796 -171.4961 -49.3073 178.9396 -167.5226 60.7242 69.4646 -62.2885 48.1521 -63.8481 -72.3683 44.8118 61.929 179.1091 -16.8029 95.3981 99.9079 -147.8911 -141.5027 -29.568 -28.203 83.7317 27.7473 -84.0254 -86.0986 162.1288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 666.4403780880 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= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00185 0.00437 0.00484 0.00594 0.00685 0.01100 0.01778 0.01884 0.03062 0.03320 0.03401 0.03730 0.03915 0.04221 0.04726 0.04913 0.05296 0.05650 0.06113 0.06419 0.06683 0.06842 0.07238 0.07571 0.09143 0.10718 0.10988 0.11346 0.12055 0.12245 0.12877 0.13138 0.13866 0.14067 0.15169 0.16010 0.16112 0.16262 0.16919 0.18505 0.21325 0.24712 0.31980 0.37013 0.38461 0.39284 0.39863 0.41973 0.43289 0.46495 0.49807 0.51237 0.53586 0.54241 0.54341 0.54426 0.54433 0.55054 0.56957 0.57967 0.80882 1.12769 -7.09599310e-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 2.70846 2.67650 2.68859 2.73525 3.56968 2.71811 1.82597 1.85113 1.99558 1.83707 1.82750 1.84111 1.83401 1.95550 1.96383 1.96286 2.83432 2.84793 2.83057 1.84005 1.82744 1.82744 1.89964 1.88867 1.87889 1.89133 1.94849 1.95528 2.07477 2.01562 1.96287 1.93249 1.89583 1.84462 1.89701 1.82569 1.82212 1.86795 1.94675 1.84298 1.76831 1.76337 1.84465 1.94513 1.74960 1.84411 1.94027 2.76428 3.03979 3.01310 2.97679 2.99401 2.75408 3.10893 3.10329 3.10647 3.12669 -1.06221 0.98967 3.10625 -1.01164 3.03035 -3.09551 0.94648 1.06276 -1.17844 0.96765 -0.90294 -1.45291 0.56898 0.81968 2.84158 0.02694 1.95378 2.02689 -2.32945 -2.60452 -0.66440 -0.70746 1.23266 0.56630 -1.35711 -1.32668 3.03310 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00001 0.00009 0.00005 0.00056 -0.00023 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00004 -0.00001 -0.00007 -0.00004 0.00010 0.00017 0.00019 -0.00030 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00006 -0.00002 -0.00006 -0.00002 0.00027 -0.00005 0.00004 0.00020 0.00001 0.00000 0.00009 0.00007 0.00007 -0.00002 -0.00022 -0.00003 -0.00005 0.00015 0.00002 -0.00005 -0.00001 0.00003 -0.00004 -0.00045 0.00014 0.00015 0.00008 0.00004 -0.00035 -0.00011 0.00009 -0.00004 -0.00016 0.00000 -0.00000 0.00000 0.00051 0.00023 0.00044 0.00016 0.00053 0.00024 0.00013 0.00017 -0.00051 -0.00034 -0.00028 -0.00011 0.00020 0.00030 0.00028 0.00038 -0.00017 -0.00030 -0.00004 -0.00017 0.00004 -0.00001 -0.00006 -0.00011 -0.00013 0.00004 -0.00002 0.00002 0.00040 -0.00010 0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00006 -0.00000 -0.00017 -0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00001 -0.00001 -0.00005 -0.00002 -0.00008 0.00021 -0.00015 -0.00011 0.00001 -0.00006 -0.00005 -0.00008 0.00002 0.00002 -0.00013 -0.00001 0.00012 -0.00027 -0.00002 0.00001 -0.00012 0.00001 -0.00000 -0.00013 0.00002 -0.00015 -0.00017 0.00003 0.00015 0.00006 0.00009 0.00010 0.00013 -0.00003 -0.00000 0.00001 -0.00025 -0.00014 -0.00026 -0.00016 -0.00019 -0.00009 -0.00018 -0.00020 -0.00011 -0.00021 -0.00026 -0.00036 0.00007 -0.00010 -0.00002 -0.00019 -0.00021 -0.00022 -0.00025 -0.00027 0.00032 0.00039 0.00038 0.00045 -0.00022 0.00003 0.00007 0.00007 0.00096 -0.00033 -0.00000 -0.00004 0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00007 0.00011 0.00023 0.00019 -0.00047 -0.00001 -0.00001 -0.00001 0.00008 0.00004 0.00007 -0.00004 -0.00011 -0.00004 0.00019 0.00016 -0.00010 0.00009 0.00002 -0.00006 0.00004 -0.00001 0.00009 0.00001 -0.00034 -0.00004 0.00008 -0.00012 -0.00000 -0.00004 -0.00013 0.00004 -0.00004 -0.00058 0.00016 -0.00000 -0.00009 0.00008 -0.00020 -0.00005 0.00017 0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00026 0.00008 0.00018 0.00000 0.00033 0.00015 -0.00005 -0.00003 -0.00062 -0.00055 -0.00054 -0.00047 0.00028 0.00020 0.00026 0.00018 -0.00038 -0.00052 -0.00029 -0.00043 0.00036 0.00038 0.00032 0.00034 2.70824 2.67654 2.68866 2.73531 3.57064 2.71777 1.82597 1.85109 1.99568 1.83707 1.82750 1.84112 1.83400 1.95543 1.96376 1.96297 2.83455 2.84812 2.83010 1.84005 1.82742 1.82743 1.89972 1.88871 1.87896 1.89129 1.94838 1.95525 2.07496 2.01579 1.96276 1.93258 1.89586 1.84456 1.89705 1.82568 1.82221 1.86795 1.94640 1.84294 1.76839 1.76325 1.84465 1.94509 1.74947 1.84415 1.94023 2.76370 3.03995 3.01310 2.97670 2.99409 2.75388 3.10888 3.10346 3.10653 3.12665 -1.06224 0.98967 3.10626 -1.01138 3.03043 -3.09533 0.94648 1.06309 -1.17828 0.96761 -0.90297 -1.45353 0.56843 0.81914 2.84110 0.02721 1.95398 2.02715 -2.32926 -2.60490 -0.66492 -0.70776 1.23223 0.56666 -1.35673 -1.32636 3.03344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.001569 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.534956e-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 1.4333 1.4163 1.4227 1.4474 1.889 1.4384 0.9663 0.9796 1.056 0.9721 0.9671 0.9743 0.9705 1.0348 1.0392 1.0387 1.4999 1.5071 1.4979 0.9737 0.967 0.967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.8412 108.2129 107.6524 108.3652 111.6404 112.0295 118.8756 115.4867 112.464 110.7237 108.6233 105.689 108.6907 104.6041 104.4001 107.0256 111.5404 105.5952 101.3167 101.0336 105.6906 111.4476 100.2448 105.6596 111.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 1 1 1 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 158.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1671 172.6379 170.5577 171.5441 157.7969 178.1285 177.8054 177.9875 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -60.8604 56.704 177.9748 -57.963 173.626 -177.3599 54.2291 60.8915 -67.5195 55.4424 -51.7349 -83.2456 32.6004 46.9645 162.8104 1.5433 111.9434 116.1325 -133.4674 -149.2281 -38.0672 -40.5347 70.6261 32.4464 -77.7569 -76.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200468083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6586,.3581,.8661;.3202,.2807,-.5142;.2528,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; 0.000000 1.423313 0.000000 1.395904 2.295779 0.000000 1.396735 2.293838 2.279981 0.000000 1.463055 2.303781 2.356645 2.377433 0.000000 2.639219 1.718902 2.879444 3.038661 3.895998 0.000000 2.453157 2.755203 3.625411 3.029615 1.372072 4.449697 0.000000 3.823864 2.734309 4.943751 4.364016 3.826248 3.698313 3.136049 0.000000 4.758868 4.773218 3.878919 4.890119 6.108808 3.551836 7.175010 7.216479 0.000000 3.677676 3.683172 4.128187 2.714340 4.953258 3.053184 5.385804 5.341207 4.290738 0.000000 3.424190 3.462282 4.660881 3.839511 2.446172 5.103601 1.074688 2.934905 8.078073 5.952078 0.000000 3.745254 3.903592 5.054435 3.805665 2.916924 5.443912 1.655939 3.390671 8.372634 5.783778 0.969308 0.000000 3.441376 2.688918 3.457715 3.626037 4.787927 0.984313 5.394303 4.534877 2.959553 2.920468 6.048915 6.333190 0.000000 3.567721 3.110763 3.164490 3.852831 4.941720 1.627097 5.771125 5.306806 1.992129 3.363080 6.550005 6.881901 1.041055 0.000000 3.622897 3.235357 4.885260 4.101533 2.944369 4.752828 1.720689 1.982817 7.995548 5.864021 1.038977 1.621422 5.690696 6.301935 0.000000 3.591846 3.052662 3.758356 3.362551 4.991796 1.617009 5.538571 4.827990 3.176852 1.971622 6.159406 6.285194 1.041393 1.687825 5.857982 0.000000 4.171702 4.076956 3.274399 4.547215 5.463797 2.938758 6.521803 6.507976 0.965180 4.342950 7.421492 7.800694 2.510284 1.469438 7.306451 3.005284 0.000000 3.637715 3.835358 2.540047 4.078158 4.847798 3.085400 6.015673 6.446321 1.529165 4.382597 6.981839 7.365589 2.927167 1.975355 6.990064 3.357422 0.965808 0.000000 4.309866 3.434315 5.503539 4.819199 4.002350 4.591277 3.024517 0.965042 8.075306 6.022670 2.510664 2.954646 5.455112 6.203082 1.471844 5.701985 7.361623 7.228876 0.000000 4.812009 3.897417 5.880791 5.516130 4.386538 5.046742 3.463804 1.527841 8.475545 6.814681 2.961744 3.579205 5.919245 6.606965 1.997504 6.302196 7.694470 7.564276 0.965031 0.000000 4.209777 3.958814 4.533941 3.472291 5.560294 2.918415 6.002847 5.525649 3.965252 0.965634 6.552323 6.459641 2.507781 3.003911 6.340670 1.466756 4.071711 4.323426 6.297939 7.040264 0.000000 4.720194 4.283375 5.239866 3.974013 5.974283 3.307282 6.214644 5.365310 4.810335 1.529323 6.619921 6.469656 2.956268 3.660151 6.305644 1.990963 4.866888 5.175176 6.112771 6.888932 0.965393 0.000000 2.046337 3.174730 2.617673 2.653521 0.965209 4.654229 1.923736 4.741344 6.451624 5.358673 2.920932 3.238968 5.481511 5.528074 3.636216 5.611096 5.878025 5.152020 4.838253 5.221037 6.052666 6.532336 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:-.2936,-.9745,.2657;-.3125,.144,-.6144;.6881,-1.8715,-.1589;.0089,-.5296,1.5547;-1.6251,-1.5747,.1799;1.2269,.8711,-.8512;-2.739,-.7832,.3043;-2.2998,1.9211,-1.2217;4.3739,-.7618,-.6376;1.855,1.3864,2.0919;-3.621,-.1714,.356;-3.7296,.124,1.2728;2.1567,1.1912,-.8063;2.7686,.3671,-.98;-3.4813,.6734,-.2324;2.3029,1.5057,.1756;3.6031,-.8192,-1.2157;3.1042,-1.5773,-.8852;-3.2506,1.8637,-1.0668;-3.6308,1.701,-1.9387;2.4675,1.9224,1.5723;2.1366,2.8253,1.6571;-1.7248,-2.3614,.7301; 1.0834484 0.4655235 0.4144571 -24.65596 -24.64340 -24.64286 -19.18606 -19.18560 -19.16046 -19.15974 -19.15946 -19.13630 -6.85811 -1.20742 -1.16455 -1.15717 -1.09216 -1.08911 -1.05092 -1.04742 -1.04347 -1.02128 -0.59644 -0.58661 -0.58403 -0.58360 -0.57295 -0.55978 -0.55916 -0.55861 -0.53427 -0.50766 -0.50480 -0.45463 -0.44895 -0.43134 -0.42888 -0.42215 -0.42135 -0.41200 -0.40758 -0.39558 -0.39329 -0.37373 -0.36897 -0.35686 -0.35586 -0.35318 -0.33463 -0.01120 0.00862 0.01812 0.02472 0.05481 0.06604 0.07988 0.08663 0.10691 0.11102 0.12066 0.12956 0.13270 0.13521 0.14256 0.14529 0.15098 0.16145 0.16550 0.17100 0.17408 0.17935 0.18393 0.19299 0.19589 0.20096 0.20680 0.21593 0.21973 0.22819 0.24058 0.24540 0.24717 0.26160 0.26448 0.28131 0.28206 0.28232 0.28711 0.30011 0.30720 0.32584 0.33002 0.33461 0.34203 0.35443 0.35866 0.36248 0.37728 0.39185 0.40785 0.42834 0.44336 0.44879 0.47854 0.48557 0.48624 0.49074 0.49986 0.50628 0.50956 0.52531 0.54113 0.54833 0.55293 0.56910 0.58638 0.59945 0.61303 0.62128 0.62797 0.64412 0.67152 0.75450 0.88653 0.90389 0.91852 0.92947 0.93553 0.94955 0.95962 0.96565 0.98697 0.99106 1.00021 1.00989 1.01655 1.02648 1.03822 1.04546 1.05729 1.07410 1.11174 1.14964 1.16162 1.19590 1.21329 1.22733 1.24254 1.24915 1.27961 1.29319 1.31214 1.31812 1.34350 1.35057 1.36392 1.37595 1.40215 1.41284 1.42421 1.42699 1.44252 1.45175 1.46458 1.46837 1.48101 1.49771 1.50686 1.53913 1.55560 1.57808 1.59490 1.61017 1.62232 1.63151 1.63928 1.65005 1.66895 1.67402 1.70153 1.72642 1.82071 1.82826 1.83568 1.87904 1.90661 1.94196 1.95963 1.97498 1.97828 1.98811 2.01914 2.03165 2.03870 2.05471 2.06890 2.13321 2.20242 2.23732 2.26413 2.30148 2.31171 2.33303 2.35455 2.39243 2.47310 2.56637 2.57493 2.58779 2.59863 2.60513 2.62027 2.64855 2.65970 2.73412 2.76927 2.79120 2.82618 2.85099 3.08992 3.09812 3.12963 3.13537 3.16167 3.16976 3.18356 3.18892 3.26493 3.26642 3.27198 3.28043 3.28112 3.29299 3.29561 3.30012 3.47951 3.49495 3.50519 3.62816 3.67224 3.68768 3.77059 3.78848 3.79958 3.80388 3.81691 3.83228 3.83788 3.85670 3.86156 3.86328 3.87678 3.87687 3.88740 3.91417 3.91684 3.96320 3.97521 4.09955 4.23318 4.26272 4.38471 4.64766 4.66614 4.93207 4.93851 4.95880 5.00397 5.09083 5.14374 5.25731 5.32010 5.35973 5.39222 5.52745 5.58020 5.58342 5.58407 5.67944 5.70266 5.79607 5.86842 6.29950 6.30094 6.39173 6.40934 6.43572 6.47920 6.56485 6.58327 6.64182 14.56105 49.83760 49.84289 49.86998 49.88214 49.89586 49.93182 66.82785 66.83419 66.84468 1-A. -1.9212 4.9388 1.9138 5.6343 -8.3661 -44.8983 -50.8816 -1.5931 4.0039 -1.2847 26.3492 -10.1829 -16.1662 -1.5931 4.0039 -1.2847 1.6806 18.5165 3.6036 12.7727 -4.9041 5.5541 -44.4206 24.6645 20.9306 27.7106 -1357.7971 -549.9362 -347.2899 -161.5015 10.1586 91.7505 27.2106 72.5486 -5.8634 -400.9100 -321.4356 -128.2094 -56.3394 31.3313 -20.9537 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:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; 0.000000 1.433255 0.000000 1.416345 2.317630 0.000000 1.422740 2.313672 2.302177 0.000000 1.447430 2.325391 2.369205 2.379931 0.000000 2.870084 1.888992 3.198390 3.145328 4.117225 0.000000 2.440420 2.815082 3.679042 2.918768 1.438361 4.596258 0.000000 3.008989 1.949660 4.203939 3.396081 3.305217 2.851272 2.837309 0.000000 4.305725 4.421163 3.318052 4.496105 5.604459 3.573226 6.738502 6.150649 0.000000 2.970907 3.206852 3.483491 1.866955 4.175944 2.876853 4.543979 3.993580 4.164133 0.000000 3.349131 3.449976 4.665174 3.625424 2.490903 5.100465 1.056014 2.823353 7.593311 5.031850 0.000000 3.745083 4.027679 5.076445 3.667647 2.981022 5.549754 1.646710 3.398110 7.947944 4.976933 0.970519 0.000000 3.504844 2.775635 3.582341 3.549048 4.865258 0.979578 5.430629 3.761381 3.052663 2.816604 5.960274 6.330774 0.000000 3.454522 2.988578 3.116653 3.662380 4.842841 1.597776 5.658949 4.389123 2.061527 3.159497 6.334775 6.739659 1.039214 0.000000 3.375391 3.067469 4.746905 3.635056 2.894288 4.515930 1.666433 1.943468 7.382506 4.754212 1.034808 1.629849 5.397488 5.900816 0.000000 3.475118 3.029297 3.688150 3.100641 4.864911 1.595164 5.353053 3.902055 3.293904 1.926639 5.849936 6.064459 1.038699 1.670621 5.334926 0.000000 3.729191 3.656488 2.813128 4.154253 5.003671 2.874901 6.108532 5.394366 0.967072 4.035187 6.945989 7.387175 2.533555 1.499855 6.691833 3.008184 0.000000 2.968678 3.171946 1.886337 3.515674 4.166510 2.918700 5.363707 5.053132 1.545850 3.791402 6.265248 6.700792 2.843423 1.941867 6.127135 3.188684 0.973713 0.000000 3.716766 2.851207 5.010712 3.955072 3.751636 3.766511 2.908253 0.972138 7.083586 4.564674 2.533170 3.023160 4.635341 5.318326 1.507062 4.678462 6.349300 5.985375 0.000000 4.392379 3.386496 5.601936 4.816855 4.324433 4.243110 3.482884 1.545541 7.623847 5.437739 3.042941 3.654501 5.138722 5.812955 2.066927 5.331753 6.823538 6.501080 0.967039 0.000000 3.747451 3.733289 4.118124 2.800243 5.034435 2.876351 5.395604 4.422810 4.058182 0.974274 5.833361 5.805491 2.529830 2.975821 5.438987 1.497875 4.014494 4.005897 5.015777 5.831537 0.000000 4.303478 4.143716 4.890666 3.290818 5.475351 3.298790 5.596102 4.404407 4.970116 1.546929 5.865856 5.759709 3.039202 3.697767 5.382737 2.055476 4.878950 4.893156 4.849479 5.666944 0.967038 0.000000 2.024238 3.186674 2.574287 2.675818 0.966264 4.871463 1.996539 4.233709 5.860062 4.537728 3.007217 3.300858 5.526999 5.398506 3.619217 5.443068 5.372163 4.460146 4.626258 5.226046 5.449248 5.942753 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:-.2788,-.9571,.1827;-.253,-.0043,-.8877;.8042,-1.8556,.0215;-.1004,-.2552,1.4073;-1.5529,-1.642,.13;1.2578,1.1136,-1.0776;-2.7136,-.798,.2259;-1.5778,1.3991,-1.1645;4.0035,-1.0225,-.2613;1.0907,1.1293,1.7943;-3.5207,-.1171,.213;-3.7377,.1236,1.1278;2.1656,1.3547,-.7993;2.6984,.4636,-.8428;-3.1694,.7241,-.2768;2.0704,1.6035,.2046;3.2885,-.914,-.9034;2.5506,-1.4529,-.567;-2.4415,1.8189,-1.0135;-2.8184,1.965,-1.892;1.7983,1.7866,1.6661;1.3909,2.6461,1.8405;-1.6068,-2.3706,.7624; 1.1263989 0.5714944 0.4930808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -7.55846458e-01 1.94309104e+00 7.52953506e-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 0.007780985 -0.000226491 -0.001041581 -0.002092592 -0.000991634 -0.007874421 -0.003544404 0.008214738 0.003409795 -0.004491940 -0.006400063 0.003783532 0.001650572 0.000700810 0.001146245 0.000482372 0.000206262 0.000158115 -0.000929030 0.000772617 -0.000123112 -0.003521705 0.001148520 0.000532751 -0.002712230 0.000610942 0.001239496 0.002032107 -0.000275237 0.002722941 0.000978276 -0.002197070 -0.000981690 0.000736074 -0.000655602 0.000416252 0.000005756 -0.000279310 -0.000366809 0.000542692 -0.002128701 -0.001602899 0.000495768 -0.000007461 0.002746118 0.000859198 0.002258553 -0.001501779 -0.000456952 0.001698937 -0.000469191 0.003324284 -0.000075275 0.001388194 0.000244685 -0.000972290 -0.001071541 0.001935886 0.000659236 -0.002555596 -0.001440681 -0.000414218 0.000374267 -0.001274374 -0.002212608 -0.001412783 -0.000604747 0.000565344 0.001083695 0.008214738 0.002439647 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018217136397 -784.018217475659 -0.000000339262 -784.018217474312 0.000000001347 -784.018217480616 -0.000000006304 -784.018217480669 -0.000000000054 -784.018217481 5 7.814138978211e+02 -3.233261454122e+03 9.734305651380e+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) PT17181.200S Wed Jun 28 14:49:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.065753 -0.492461 -0.478696 -0.452584 -0.827854 0.386781 0.607817 0.343862 0.333683 0.342254 -0.659862 0.361349 -0.680487 0.550431 0.543632 0.545833 -0.608030 0.337944 -0.617211 0.338562 -0.619133 0.339437 0.338979 1.00000 -24.66316 -24.65532 -24.65377 -19.19617 -19.19614 -19.15423 -19.15308 -19.15299 -19.13983 -6.87073 -1.21204 -1.17108 -1.16550 -1.10005 -1.09768 -1.04204 -1.04112 -1.03706 -1.02558 -0.59890 -0.59650 -0.58552 -0.58399 -0.57930 -0.56041 -0.55742 -0.55582 -0.53891 -0.51221 -0.51018 -0.45345 -0.44951 -0.44003 -0.43587 -0.42654 -0.41734 -0.41608 -0.41076 -0.40254 -0.39938 -0.38407 -0.37670 -0.35296 -0.35196 -0.34954 -0.33952 -0.01101 0.01279 0.01854 0.02821 0.05861 0.07048 0.08274 0.09201 0.10636 0.11092 0.12392 0.13079 0.13648 0.14195 0.14900 0.15146 0.15902 0.16290 0.16790 0.16869 0.17696 0.18307 0.18990 0.19529 0.20272 0.21213 0.21504 0.21740 0.22324 0.22840 0.24135 0.25127 0.25683 0.26338 0.26885 0.27464 0.28275 0.28967 0.29836 0.30535 0.31181 0.31944 0.32577 0.32944 0.33803 0.35490 0.36503 0.37109 0.39710 0.40813 0.43499 0.45549 0.46707 0.47381 0.47919 0.48898 0.49064 0.49674 0.50452 0.51196 0.51851 0.53113 0.53850 0.54765 0.55253 0.56322 0.60285 0.61184 0.62729 0.64580 0.64632 0.66828 0.67053 0.76667 0.89060 0.91141 0.92377 0.93231 0.95151 0.95777 0.96810 0.97630 0.99529 1.00070 1.01561 1.02180 1.03410 1.04627 1.06449 1.07020 1.08436 1.08507 1.09876 1.15656 1.17136 1.19887 1.20410 1.23293 1.24603 1.24815 1.28150 1.28543 1.32008 1.34059 1.34694 1.35601 1.36270 1.37477 1.38810 1.40746 1.41469 1.41592 1.43246 1.43668 1.45276 1.45478 1.46785 1.49236 1.50183 1.51892 1.57322 1.57868 1.59465 1.60467 1.61086 1.62192 1.65195 1.65894 1.67714 1.70162 1.72258 1.74423 1.80180 1.81023 1.82460 1.85199 1.92580 1.93585 1.98441 1.99442 1.99715 2.00134 2.03042 2.04564 2.09763 2.14178 2.17214 2.19132 2.21657 2.22728 2.25842 2.27827 2.34553 2.34948 2.37142 2.40823 2.43308 2.56981 2.59030 2.62837 2.64047 2.64606 2.66747 2.69078 2.71637 2.74279 2.75938 2.77732 2.80925 2.87542 3.09026 3.11284 3.11510 3.12063 3.13670 3.15071 3.16421 3.20023 3.21665 3.25160 3.25396 3.27892 3.28408 3.29032 3.31414 3.31880 3.45328 3.48265 3.50334 3.64328 3.68529 3.68898 3.76648 3.77816 3.79537 3.80266 3.80948 3.82831 3.83004 3.83610 3.85157 3.85659 3.87835 3.88190 3.89265 3.90855 3.90935 3.94403 3.95608 4.08236 4.20509 4.22296 4.35917 4.64916 4.65741 4.94878 4.95186 4.95960 5.01056 5.10313 5.15693 5.25769 5.33081 5.34975 5.38307 5.52387 5.59669 5.60054 5.60953 5.63321 5.65440 5.72644 5.77213 6.29457 6.33033 6.38998 6.42329 6.46727 6.53364 6.58733 6.61947 6.63171 14.53208 49.83328 49.84440 49.87369 49.87880 49.89811 49.93912 66.81776 66.83392 66.84066 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 1.095762 -0.493338 -0.487268 -0.490471 -0.780434 0.371499 0.569597 0.352394 0.336044 0.352624 -0.590533 0.366002 -0.569742 0.517251 0.521505 0.511654 -0.644924 0.347287 -0.655187 0.345731 -0.654457 0.341843 0.337163 1.00000 -1.65095007e+00 1.66416991e+00 6.87244991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1963 4.2299 1.7468 6.2090 -18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005 21.0870 -7.9144 -13.1725 -2.1735 -0.3266 -5.4005 -29.3795 13.4522 -6.3113 -3.5232 -1.6703 24.3113 -41.1692 21.1820 19.4536 16.9751 -1100.3075 -575.5087 -338.1556 -145.0304 -23.2250 50.3025 11.2588 25.1849 -22.9174 -340.1666 -289.9748 -120.4948 -69.9401 27.9292 -26.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0182175 7.786E-9 1.781E-5 8.2695521,-4.9469341,-3.322618,-11.6244536,-2.1219757,3.9210166 C01 [X(B1F3H13O6)] 0.5672974 -2.2175296 -0.8533109 -0.000002186 -0.000005149 -0.000057316 0.000015753 0.000001761 0.000046306 -0.000005412 0.000028537 -0.000004102 0.000013836 0.000017005 0.000008816 0.000011799 -0.000007997 -0.000046075 -0.000013402 -0.000012364 0.000002771 -0.000007214 0.000051464 0.000019402 0.000005889 -0.000014355 0.000005784 -0.000003748 -0.000010271 -0.000016766 -0.000015353 0.000007994 0.000007260 0.000014970 -0.000012228 -0.000011034 0.000007805 0.000013164 0.000000132 -0.000022206 -0.000003546 0.000006896 -0.000014946 -0.000022728 -0.000018365 0.000003913 0.000007998 0.000010593 0.000000169 -0.000030623 0.000023252 0.000016187 0.000000410 -0.000001871 -0.000014187 0.000009159 -0.000008842 -0.000015293 -0.000015674 -0.000015432 -0.000009510 -0.000014143 0.000008999 0.000025960 -0.000008309 0.000014423 0.000008566 0.000000168 0.000028577 -0.000001388 0.000019728 -0.000003408 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:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF7 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; Optimization basicity/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF7/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 1.4333 1.4163 1.4227 1.4474 1.889 1.4384 0.9663 0.9796 1.056 0.9721 0.9671 0.9743 0.9705 1.0348 1.0392 1.0387 1.4999 1.5071 1.4979 0.9737 0.967 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.8412 108.2129 107.6524 108.3652 111.6404 112.0295 118.8756 115.4867 112.464 110.7237 108.6233 105.689 108.6907 104.6041 104.4001 107.0256 111.5404 105.5952 101.3167 101.0336 105.6906 111.4476 100.2448 105.6596 111.1695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 158.3816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1671 172.6379 170.5577 171.5441 157.7969 178.1285 177.8054 177.9875 179.146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -60.8604 56.704 177.9748 -57.963 173.626 -177.3599 54.2291 60.8915 -67.5195 55.4424 -51.7349 -83.2456 32.6004 46.9645 162.8104 1.5433 111.9434 116.1325 -133.4674 -149.2281 -38.0672 -40.5347 70.6261 32.4464 -77.7569 -76.0131 173.7836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00136 0.00211 0.00276 0.00364 0.00575 0.00737 0.00762 0.01016 0.01160 0.01323 0.02152 0.02250 0.02352 0.02565 0.02620 0.02771 0.02808 0.02921 0.03308 0.03847 0.03931 0.04069 0.04372 0.04589 0.04666 0.05045 0.05218 0.05680 0.05936 0.06531 0.07036 0.07643 0.08027 0.08419 0.08525 0.08974 0.09124 0.09593 0.10048 0.13636 0.16461 0.19188 0.24130 0.25823 0.28267 0.31067 0.32982 0.34314 0.34578 0.38338 0.45504 0.45896 0.48501 0.49741 0.50936 0.51668 0.52091 0.52115 0.52308 0.52614 0.78477 0.84836 Angle between quadratic step and forces= 67.70 degrees. 1 2 3 0.00135967 0.00000120 0.00000000 0.00000071 0.00000006 0.00000006 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 2.70846 2.67650 2.68859 2.73525 3.56968 2.71811 1.82597 1.85113 1.99558 1.83707 1.82750 1.84111 1.83401 1.95550 1.96383 1.96286 2.83432 2.84793 2.83057 1.84005 1.82744 1.82744 1.89964 1.88867 1.87889 1.89133 1.94849 1.95528 2.07477 2.01562 1.96287 1.93249 1.89583 1.84462 1.89701 1.82569 1.82212 1.86795 1.94675 1.84298 1.76831 1.76337 1.84465 1.94513 1.74960 1.84411 1.94027 2.76428 3.03979 3.01310 2.97679 2.99401 2.75408 3.10893 3.10329 3.10647 3.12669 -1.06221 0.98967 3.10625 -1.01164 3.03035 -3.09551 0.94648 1.06276 -1.17844 0.96765 -0.90294 -1.45291 0.56898 0.81968 2.84158 0.02694 1.95378 2.02689 -2.32945 -2.60452 -0.66440 -0.70746 1.23266 0.56630 -1.35711 -1.32668 3.03310 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00017 -0.00012 0.00024 0.00323 -0.00241 0.00003 -0.00009 0.00088 -0.00002 -0.00001 -0.00007 -0.00001 -0.00041 -0.00017 0.00037 0.00050 0.00153 -0.00134 0.00000 -0.00002 -0.00001 0.00008 0.00028 0.00006 -0.00004 -0.00024 -0.00011 0.00042 0.00074 -0.00015 -0.00023 0.00009 -0.00003 -0.00017 -0.00006 0.00003 0.00004 -0.00064 0.00003 0.00056 -0.00062 -0.00011 -0.00041 0.00030 0.00004 -0.00020 -0.00106 0.00045 -0.00004 -0.00020 0.00052 -0.00106 0.00002 0.00017 0.00002 0.00013 -0.00178 -0.00164 -0.00158 0.00116 0.00095 0.00116 0.00096 0.00147 0.00127 -0.00064 -0.00060 -0.00075 -0.00083 -0.00052 -0.00061 0.00013 -0.00045 0.00010 -0.00047 -0.00088 -0.00077 -0.00088 -0.00077 0.00208 0.00190 0.00199 0.00181 -0.00051 0.00017 -0.00012 0.00024 0.00323 -0.00241 0.00003 -0.00009 0.00088 -0.00002 -0.00001 -0.00007 -0.00001 -0.00041 -0.00017 0.00037 0.00050 0.00153 -0.00134 0.00000 -0.00002 -0.00001 0.00008 0.00028 0.00006 -0.00004 -0.00024 -0.00011 0.00042 0.00074 -0.00015 -0.00023 0.00009 -0.00003 -0.00017 -0.00006 0.00003 0.00004 -0.00064 0.00003 0.00056 -0.00062 -0.00011 -0.00041 0.00030 0.00004 -0.00020 -0.00106 0.00045 -0.00004 -0.00020 0.00052 -0.00106 0.00002 0.00017 0.00002 0.00013 -0.00178 -0.00164 -0.00158 0.00116 0.00095 0.00116 0.00096 0.00147 0.00127 -0.00064 -0.00060 -0.00075 -0.00083 -0.00052 -0.00061 0.00013 -0.00045 0.00010 -0.00047 -0.00088 -0.00077 -0.00088 -0.00077 0.00208 0.00190 0.00199 0.00181 2.70795 2.67668 2.68847 2.73548 3.57291 2.71570 1.82601 1.85105 1.99646 1.83705 1.82749 1.84104 1.83400 1.95509 1.96366 1.96323 2.83482 2.84947 2.82923 1.84006 1.82742 1.82743 1.89972 1.88895 1.87895 1.89129 1.94825 1.95517 2.07519 2.01637 1.96272 1.93226 1.89593 1.84460 1.89684 1.82563 1.82216 1.86799 1.94611 1.84302 1.76887 1.76274 1.84454 1.94472 1.74990 1.84415 1.94007 2.76321 3.04024 3.01307 2.97660 2.99453 2.75302 3.10895 3.10346 3.10649 3.12682 -1.06400 0.98803 3.10467 -1.01049 3.03130 -3.09435 0.94744 1.06423 -1.17717 0.96701 -0.90354 -1.45366 0.56815 0.81916 2.84097 0.02706 1.95333 2.02700 -2.32992 -2.60540 -0.66517 -0.70834 1.23189 0.56837 -1.35521 -1.32469 3.03491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.005046 0.001360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512363e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 694.4104194479 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) -0.0223507259 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433255 0.000000 1.416345 2.317630 0.000000 1.422740 2.313672 2.302177 0.000000 1.447430 2.325391 2.369205 2.379931 0.000000 2.870084 1.888992 3.198390 3.145328 4.117225 0.000000 2.440420 2.815082 3.679042 2.918768 1.438361 4.596258 0.000000 3.008989 1.949660 4.203939 3.396081 3.305217 2.851272 2.837309 0.000000 4.305725 4.421163 3.318052 4.496105 5.604459 3.573226 6.738502 6.150649 0.000000 2.970907 3.206852 3.483491 1.866955 4.175944 2.876853 4.543979 3.993580 4.164133 0.000000 3.349131 3.449976 4.665174 3.625424 2.490903 5.100465 1.056014 2.823353 7.593311 5.031850 0.000000 3.745083 4.027679 5.076445 3.667647 2.981022 5.549754 1.646710 3.398110 7.947944 4.976933 0.970519 0.000000 3.504844 2.775635 3.582341 3.549048 4.865258 0.979578 5.430629 3.761381 3.052663 2.816604 5.960274 6.330774 0.000000 3.454522 2.988578 3.116653 3.662380 4.842841 1.597776 5.658949 4.389123 2.061527 3.159497 6.334775 6.739659 1.039214 0.000000 3.375391 3.067469 4.746905 3.635056 2.894288 4.515930 1.666433 1.943468 7.382506 4.754212 1.034808 1.629849 5.397488 5.900816 0.000000 3.475118 3.029297 3.688150 3.100641 4.864911 1.595164 5.353053 3.902055 3.293904 1.926639 5.849936 6.064459 1.038699 1.670621 5.334926 0.000000 3.729191 3.656488 2.813128 4.154253 5.003671 2.874901 6.108532 5.394366 0.967072 4.035187 6.945989 7.387175 2.533555 1.499855 6.691833 3.008184 0.000000 2.968678 3.171946 1.886337 3.515674 4.166510 2.918700 5.363707 5.053132 1.545850 3.791402 6.265248 6.700792 2.843423 1.941867 6.127135 3.188684 0.973713 0.000000 3.716766 2.851207 5.010712 3.955072 3.751636 3.766511 2.908253 0.972138 7.083586 4.564674 2.533170 3.023160 4.635341 5.318326 1.507062 4.678462 6.349300 5.985375 0.000000 4.392379 3.386496 5.601936 4.816855 4.324433 4.243110 3.482884 1.545541 7.623847 5.437739 3.042941 3.654501 5.138722 5.812955 2.066927 5.331753 6.823538 6.501080 0.967039 0.000000 3.747451 3.733289 4.118124 2.800243 5.034435 2.876351 5.395604 4.422810 4.058182 0.974274 5.833361 5.805491 2.529830 2.975821 5.438987 1.497875 4.014494 4.005897 5.015777 5.831537 0.000000 4.303478 4.143716 4.890666 3.290818 5.475351 3.298790 5.596102 4.404407 4.970116 1.546929 5.865856 5.759709 3.039202 3.697767 5.382737 2.055476 4.878950 4.893156 4.849479 5.666944 0.967038 0.000000 2.024238 3.186674 2.574287 2.675818 0.966264 4.871463 1.996539 4.233709 5.860062 4.537728 3.007217 3.300858 5.526999 5.398506 3.619217 5.443068 5.372163 4.460146 4.626258 5.226046 5.449248 5.942753 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:-.2788,-.9571,.1827;-.253,-.0043,-.8877;.8042,-1.8556,.0215;-.1004,-.2552,1.4073;-1.5529,-1.642,.13;1.2578,1.1136,-1.0776;-2.7136,-.798,.2259;-1.5778,1.3991,-1.1645;4.0035,-1.0225,-.2613;1.0907,1.1293,1.7943;-3.5207,-.1171,.213;-3.7377,.1236,1.1278;2.1656,1.3547,-.7993;2.6984,.4636,-.8428;-3.1694,.7241,-.2768;2.0704,1.6035,.2046;3.2885,-.914,-.9034;2.5506,-1.4529,-.567;-2.4415,1.8189,-1.0135;-2.8184,1.965,-1.892;1.7983,1.7866,1.6661;1.3909,2.6461,1.8405;-1.6068,-2.3706,.7624; 1.1263989 0.5714944 0.4930808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018217480662 -784.018217481 1 7.814139302188e+02 -3.233261451530e+03 9.734305301486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 9.39D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.72D+00 1.51D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.60D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.67D-05 6.15D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.12D-08 2.34D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.56D-11 7.46D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.76D-14 2.87D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.97D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.767 -2.384 80.664 -1.844 -0.980 75.672 75.746 -2.282 76.550 -1.292 -1.393 72.887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3591.300S Wed Jun 28 14:56:52 2023 -24.66316 -24.65532 -24.65377 -19.19617 -19.19614 -19.15423 -19.15308 -19.15299 -19.13983 -6.87073 -1.21204 -1.17108 -1.16550 -1.10005 -1.09768 -1.04204 -1.04112 -1.03706 -1.02558 -0.59890 -0.59650 -0.58552 -0.58399 -0.57930 -0.56041 -0.55742 -0.55582 -0.53891 -0.51221 -0.51018 -0.45345 -0.44951 -0.44003 -0.43587 -0.42654 -0.41734 -0.41608 -0.41076 -0.40254 -0.39938 -0.38407 -0.37670 -0.35296 -0.35196 -0.34954 -0.33952 -0.01101 0.01279 0.01854 0.02821 0.05861 0.07048 0.08274 0.09201 0.10636 0.11092 0.12392 0.13079 0.13648 0.14195 0.14900 0.15146 0.15902 0.16290 0.16790 0.16869 0.17696 0.18307 0.18990 0.19529 0.20272 0.21213 0.21504 0.21740 0.22324 0.22840 0.24135 0.25127 0.25683 0.26338 0.26885 0.27464 0.28275 0.28967 0.29836 0.30535 0.31181 0.31944 0.32577 0.32944 0.33803 0.35490 0.36503 0.37109 0.39710 0.40813 0.43499 0.45549 0.46707 0.47381 0.47919 0.48898 0.49064 0.49674 0.50452 0.51196 0.51851 0.53113 0.53850 0.54765 0.55253 0.56322 0.60285 0.61184 0.62729 0.64580 0.64632 0.66828 0.67053 0.76667 0.89060 0.91141 0.92377 0.93231 0.95151 0.95777 0.96810 0.97630 0.99529 1.00070 1.01561 1.02180 1.03410 1.04627 1.06449 1.07020 1.08436 1.08507 1.09876 1.15656 1.17136 1.19887 1.20410 1.23293 1.24603 1.24815 1.28150 1.28543 1.32008 1.34059 1.34694 1.35601 1.36270 1.37477 1.38810 1.40746 1.41469 1.41592 1.43246 1.43668 1.45276 1.45478 1.46785 1.49236 1.50183 1.51892 1.57322 1.57868 1.59465 1.60467 1.61086 1.62192 1.65195 1.65894 1.67714 1.70162 1.72258 1.74423 1.80180 1.81023 1.82460 1.85199 1.92580 1.93585 1.98441 1.99442 1.99715 2.00134 2.03042 2.04564 2.09763 2.14178 2.17214 2.19132 2.21657 2.22728 2.25842 2.27827 2.34553 2.34948 2.37142 2.40823 2.43308 2.56981 2.59030 2.62837 2.64047 2.64606 2.66747 2.69078 2.71637 2.74279 2.75938 2.77732 2.80925 2.87542 3.09026 3.11284 3.11510 3.12063 3.13670 3.15071 3.16421 3.20023 3.21665 3.25160 3.25396 3.27892 3.28408 3.29032 3.31414 3.31880 3.45328 3.48265 3.50334 3.64328 3.68529 3.68898 3.76648 3.77816 3.79537 3.80266 3.80948 3.82831 3.83004 3.83610 3.85157 3.85659 3.87835 3.88190 3.89265 3.90855 3.90935 3.94403 3.95608 4.08236 4.20509 4.22296 4.35917 4.64916 4.65741 4.94878 4.95185 4.95960 5.01056 5.10313 5.15693 5.25769 5.33081 5.34975 5.38307 5.52387 5.59669 5.60054 5.60953 5.63321 5.65440 5.72644 5.77213 6.29457 6.33033 6.38998 6.42329 6.46727 6.53364 6.58733 6.61947 6.63171 14.53208 49.83328 49.84440 49.87369 49.87880 49.89811 49.93912 66.81775 66.83392 66.84066 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 1.095762 -0.493339 -0.487268 -0.490471 -0.780433 0.371499 0.569597 0.352394 0.336044 0.352625 -0.590534 0.366002 -0.569743 0.517251 0.521505 0.511654 -0.644924 0.347286 -0.655187 0.345731 -0.654457 0.341843 0.337162 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.095762 -0.493339 -0.487268 -0.490471 -0.443271 0.866570 0.830662 0.038406 0.042938 0.040010 1.00000 -1.65094959e+00 1.66416902e+00 6.87244991e-01 7.97666701e+01 -2.38373474e+00 8.06637378e+01 -1.84358067e+00 -9.80199072e-01 7.56720031e+01 -27.8043 -3.9816 -0.0012 -0.0011 -0.0004 22.1812 33.1271 41.8072 49.9370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0182175 6.22E-9 1.78E-5 0.1729449 0.1910076 -783.8272099 -783.8262657 -783.8918271 8.2695393,-4.946926,-3.3226134,-11.624449,-2.1219717,3.9210197 C01 [X(B1F3H13O6)] 0.5672973 -2.2175288 -0.8533102 2.5133196 -0.0820245 0.012024 0.0029515 2.2966564 -0.0113721 0.0095591 0.0184085 2.2081697 -0.7860961 0.0651296 -0.138107 0.0529856 -0.6285107 -0.0041061 -0.1383091 -0.002594 -1.3572566 -0.881162 0.3546267 0.0963161 0.3404494 -1.1419618 -0.2418359 0.1037724 -0.2612286 -0.7227395 -1.03276 -0.350631 0.0734621 -0.3933761 -1.040208 0.1541253 0.0806974 0.1510293 -0.6556594 -1.5591324 0.2726425 -0.0279056 0.2567865 -1.1706304 -0.2295108 -0.0296668 -0.1988008 -0.8588385 0.7523273 -0.0466326 0.0650528 -0.0380223 0.3778034 -0.0083182 -0.0006923 -0.0116874 0.4842845 0.6469705 -0.4324952 -0.3144663 -0.4838363 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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:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 694.4104194479 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) -0.0223507259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433255 0.000000 1.416345 2.317630 0.000000 1.422740 2.313672 2.302177 0.000000 1.447430 2.325391 2.369205 2.379931 0.000000 2.870084 1.888992 3.198390 3.145328 4.117225 0.000000 2.440420 2.815082 3.679042 2.918768 1.438361 4.596258 0.000000 3.008989 1.949660 4.203939 3.396081 3.305217 2.851272 2.837309 0.000000 4.305725 4.421163 3.318052 4.496105 5.604459 3.573226 6.738502 6.150649 0.000000 2.970907 3.206852 3.483491 1.866955 4.175944 2.876853 4.543979 3.993580 4.164133 0.000000 3.349131 3.449976 4.665174 3.625424 2.490903 5.100465 1.056014 2.823353 7.593311 5.031850 0.000000 3.745083 4.027679 5.076445 3.667647 2.981022 5.549754 1.646710 3.398110 7.947944 4.976933 0.970519 0.000000 3.504844 2.775635 3.582341 3.549048 4.865258 0.979578 5.430629 3.761381 3.052663 2.816604 5.960274 6.330774 0.000000 3.454522 2.988578 3.116653 3.662380 4.842841 1.597776 5.658949 4.389123 2.061527 3.159497 6.334775 6.739659 1.039214 0.000000 3.375391 3.067469 4.746905 3.635056 2.894288 4.515930 1.666433 1.943468 7.382506 4.754212 1.034808 1.629849 5.397488 5.900816 0.000000 3.475118 3.029297 3.688150 3.100641 4.864911 1.595164 5.353053 3.902055 3.293904 1.926639 5.849936 6.064459 1.038699 1.670621 5.334926 0.000000 3.729191 3.656488 2.813128 4.154253 5.003671 2.874901 6.108532 5.394366 0.967072 4.035187 6.945989 7.387175 2.533555 1.499855 6.691833 3.008184 0.000000 2.968678 3.171946 1.886337 3.515674 4.166510 2.918700 5.363707 5.053132 1.545850 3.791402 6.265248 6.700792 2.843423 1.941867 6.127135 3.188684 0.973713 0.000000 3.716766 2.851207 5.010712 3.955072 3.751636 3.766511 2.908253 0.972138 7.083586 4.564674 2.533170 3.023160 4.635341 5.318326 1.507062 4.678462 6.349300 5.985375 0.000000 4.392379 3.386496 5.601936 4.816855 4.324433 4.243110 3.482884 1.545541 7.623847 5.437739 3.042941 3.654501 5.138722 5.812955 2.066927 5.331753 6.823538 6.501080 0.967039 0.000000 3.747451 3.733289 4.118124 2.800243 5.034435 2.876351 5.395604 4.422810 4.058182 0.974274 5.833361 5.805491 2.529830 2.975821 5.438987 1.497875 4.014494 4.005897 5.015777 5.831537 0.000000 4.303478 4.143716 4.890666 3.290818 5.475351 3.298790 5.596102 4.404407 4.970116 1.546929 5.865856 5.759709 3.039202 3.697767 5.382737 2.055476 4.878950 4.893156 4.849479 5.666944 0.967038 0.000000 2.024238 3.186674 2.574287 2.675818 0.966264 4.871463 1.996539 4.233709 5.860062 4.537728 3.007217 3.300858 5.526999 5.398506 3.619217 5.443068 5.372163 4.460146 4.626258 5.226046 5.449248 5.942753 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:-.2788,-.9571,.1827;-.253,-.0043,-.8877;.8042,-1.8556,.0215;-.1004,-.2552,1.4073;-1.5529,-1.642,.13;1.2578,1.1136,-1.0776;-2.7136,-.798,.2259;-1.5778,1.3991,-1.1645;4.0035,-1.0225,-.2613;1.0907,1.1293,1.7943;-3.5207,-.1171,.213;-3.7377,.1236,1.1278;2.1656,1.3547,-.7993;2.6984,.4636,-.8428;-3.1694,.7241,-.2768;2.0704,1.6035,.2046;3.2885,-.914,-.9034;2.5506,-1.4529,-.567;-2.4415,1.8189,-1.0135;-2.8184,1.965,-1.892;1.7983,1.7866,1.6661;1.3909,2.6461,1.8405;-1.6068,-2.3706,.7624; 1.1263989 0.5714944 0.4930808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018217480668 -784.018217481 1 7.814138854076e+02 -3.233261435474e+03 9.734305589039e+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. PT61.800S Wed Jun 28 14:57:01 2023 -24.66316 -24.65532 -24.65377 -19.19617 -19.19614 -19.15423 -19.15307 -19.15299 -19.13983 -6.87073 -1.21204 -1.17108 -1.16550 -1.10005 -1.09768 -1.04204 -1.04112 -1.03706 -1.02558 -0.59890 -0.59650 -0.58552 -0.58399 -0.57930 -0.56041 -0.55742 -0.55582 -0.53891 -0.51221 -0.51018 -0.45345 -0.44951 -0.44003 -0.43587 -0.42654 -0.41734 -0.41608 -0.41076 -0.40254 -0.39938 -0.38407 -0.37670 -0.35296 -0.35196 -0.34954 -0.33952 -0.01101 0.01279 0.01854 0.02821 0.05861 0.07048 0.08274 0.09201 0.10636 0.11092 0.12392 0.13079 0.13648 0.14195 0.14900 0.15146 0.15902 0.16290 0.16790 0.16869 0.17696 0.18307 0.18990 0.19529 0.20272 0.21213 0.21504 0.21740 0.22324 0.22840 0.24135 0.25127 0.25683 0.26338 0.26885 0.27464 0.28275 0.28967 0.29836 0.30535 0.31181 0.31944 0.32577 0.32944 0.33803 0.35490 0.36503 0.37109 0.39710 0.40813 0.43499 0.45549 0.46707 0.47381 0.47919 0.48898 0.49064 0.49674 0.50452 0.51196 0.51851 0.53113 0.53850 0.54765 0.55253 0.56322 0.60285 0.61184 0.62729 0.64580 0.64632 0.66828 0.67053 0.76667 0.89060 0.91141 0.92377 0.93231 0.95151 0.95777 0.96810 0.97630 0.99529 1.00070 1.01561 1.02180 1.03410 1.04627 1.06449 1.07020 1.08436 1.08507 1.09876 1.15656 1.17136 1.19887 1.20410 1.23293 1.24603 1.24815 1.28150 1.28543 1.32008 1.34059 1.34694 1.35601 1.36270 1.37477 1.38810 1.40746 1.41469 1.41592 1.43246 1.43668 1.45276 1.45478 1.46785 1.49236 1.50183 1.51892 1.57322 1.57868 1.59465 1.60467 1.61086 1.62192 1.65195 1.65894 1.67714 1.70162 1.72258 1.74423 1.80180 1.81023 1.82460 1.85199 1.92580 1.93585 1.98441 1.99442 1.99715 2.00134 2.03042 2.04564 2.09763 2.14178 2.17214 2.19132 2.21657 2.22728 2.25842 2.27827 2.34553 2.34948 2.37142 2.40823 2.43308 2.56981 2.59030 2.62837 2.64047 2.64606 2.66747 2.69078 2.71637 2.74279 2.75938 2.77732 2.80925 2.87542 3.09026 3.11284 3.11510 3.12063 3.13670 3.15071 3.16421 3.20023 3.21665 3.25160 3.25396 3.27892 3.28408 3.29032 3.31414 3.31880 3.45328 3.48265 3.50334 3.64328 3.68529 3.68898 3.76648 3.77816 3.79537 3.80266 3.80948 3.82831 3.83004 3.83610 3.85157 3.85659 3.87835 3.88190 3.89265 3.90855 3.90935 3.94403 3.95608 4.08236 4.20510 4.22296 4.35917 4.64916 4.65741 4.94878 4.95186 4.95960 5.01056 5.10313 5.15693 5.25769 5.33081 5.34975 5.38307 5.52387 5.59669 5.60054 5.60953 5.63321 5.65440 5.72644 5.77213 6.29457 6.33033 6.38998 6.42329 6.46727 6.53364 6.58733 6.61947 6.63171 14.53208 49.83328 49.84440 49.87369 49.87880 49.89811 49.93912 66.81776 66.83392 66.84066 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 1.095761 -0.493338 -0.487268 -0.490471 -0.780434 0.371499 0.569597 0.352394 0.336044 0.352624 -0.590532 0.366001 -0.569742 0.517251 0.521504 0.511654 -0.644924 0.347287 -0.655187 0.345731 -0.654456 0.341842 0.337163 1.00000 -4.1963 4.2299 1.7468 6.2090 -18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005 21.0870 -7.9145 -13.1725 -2.1735 -0.3266 -5.4005 -29.3795 13.4522 -6.3113 -3.5232 -1.6703 24.3113 -41.1692 21.1820 19.4536 16.9751 -1100.3075 -575.5087 -338.1557 -145.0304 -23.2249 50.3025 11.2588 25.1849 -22.9174 -340.1667 -289.9748 -120.4948 -69.9401 27.9292 -26.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182175 RMSD=9.047e-09 Dipole=0.5672974,-2.2175298,-0.853311 Quadrupole=8.2695601,-4.9469399,-3.3226203,-11.6244535,-2.1219793,3.9210144 PG=C01 [X(B1F3H13O6)] 0 0.5986218597 0.4245462372 0.8021466604 0 0.4018456978 0.5540879755 -0.6116138936 0 0.078197327 1.5750186486 1.4437110909 0 -0.1343283135 -0.7092205617 1.2510845399 0 2.0196706958 0.2797828275 1.0360636311 0 -1.35949278 0.7044463461 -1.2774741705 0 2.6461917488 -0.8316440805 0.3719223155 0 1.0123079571 -0.7301466967 -1.9454995949 0 -3.0134584997 2.7425545138 1.1470781886 0 -1.8607130202 -1.2420384164 0.7807432256 0 3.0587720156 -1.6097830331 -0.2106943554 0 2.9400312496 -2.4482841535 0.2633553546 0 -2.3186878491 0.8007329089 -1.103560435 0 -2.3881217618 1.6147944946 -0.4613388936 0 2.4967159166 -1.6373329556 -1.0791187545 0 -2.5672873762 -0.0437056136 -0.5521823797 0 -2.2929880384 2.760248273 0.5022230629 0 -1.4900804148 2.5248144212 1.0002470495 0 1.5509532716 -1.4830280921 -2.2422862675 0 2.0126102455 -1.1778187118 -3.0353083154 0 -2.7348682467 -1.2269791332 0.3508179901 0 -2.7904143846 -2.0483645927 -0.1565316213 0 2.2415016421 0.2853668067 1.9765029218 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 694.4104194479 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) -0.0223507259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433255 0.000000 1.416345 2.317630 0.000000 1.422740 2.313672 2.302177 0.000000 1.447430 2.325391 2.369205 2.379931 0.000000 2.870084 1.888992 3.198390 3.145328 4.117225 0.000000 2.440420 2.815082 3.679042 2.918768 1.438361 4.596258 0.000000 3.008989 1.949660 4.203939 3.396081 3.305217 2.851272 2.837309 0.000000 4.305725 4.421163 3.318052 4.496105 5.604459 3.573226 6.738502 6.150649 0.000000 2.970907 3.206852 3.483491 1.866955 4.175944 2.876853 4.543979 3.993580 4.164133 0.000000 3.349131 3.449976 4.665174 3.625424 2.490903 5.100465 1.056014 2.823353 7.593311 5.031850 0.000000 3.745083 4.027679 5.076445 3.667647 2.981022 5.549754 1.646710 3.398110 7.947944 4.976933 0.970519 0.000000 3.504844 2.775635 3.582341 3.549048 4.865258 0.979578 5.430629 3.761381 3.052663 2.816604 5.960274 6.330774 0.000000 3.454522 2.988578 3.116653 3.662380 4.842841 1.597776 5.658949 4.389123 2.061527 3.159497 6.334775 6.739659 1.039214 0.000000 3.375391 3.067469 4.746905 3.635056 2.894288 4.515930 1.666433 1.943468 7.382506 4.754212 1.034808 1.629849 5.397488 5.900816 0.000000 3.475118 3.029297 3.688150 3.100641 4.864911 1.595164 5.353053 3.902055 3.293904 1.926639 5.849936 6.064459 1.038699 1.670621 5.334926 0.000000 3.729191 3.656488 2.813128 4.154253 5.003671 2.874901 6.108532 5.394366 0.967072 4.035187 6.945989 7.387175 2.533555 1.499855 6.691833 3.008184 0.000000 2.968678 3.171946 1.886337 3.515674 4.166510 2.918700 5.363707 5.053132 1.545850 3.791402 6.265248 6.700792 2.843423 1.941867 6.127135 3.188684 0.973713 0.000000 3.716766 2.851207 5.010712 3.955072 3.751636 3.766511 2.908253 0.972138 7.083586 4.564674 2.533170 3.023160 4.635341 5.318326 1.507062 4.678462 6.349300 5.985375 0.000000 4.392379 3.386496 5.601936 4.816855 4.324433 4.243110 3.482884 1.545541 7.623847 5.437739 3.042941 3.654501 5.138722 5.812955 2.066927 5.331753 6.823538 6.501080 0.967039 0.000000 3.747451 3.733289 4.118124 2.800243 5.034435 2.876351 5.395604 4.422810 4.058182 0.974274 5.833361 5.805491 2.529830 2.975821 5.438987 1.497875 4.014494 4.005897 5.015777 5.831537 0.000000 4.303478 4.143716 4.890666 3.290818 5.475351 3.298790 5.596102 4.404407 4.970116 1.546929 5.865856 5.759709 3.039202 3.697767 5.382737 2.055476 4.878950 4.893156 4.849479 5.666944 0.967038 0.000000 2.024238 3.186674 2.574287 2.675818 0.966264 4.871463 1.996539 4.233709 5.860062 4.537728 3.007217 3.300858 5.526999 5.398506 3.619217 5.443068 5.372163 4.460146 4.626258 5.226046 5.449248 5.942753 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:-.2788,-.9571,.1827;-.253,-.0043,-.8877;.8042,-1.8556,.0215;-.1004,-.2552,1.4073;-1.5529,-1.642,.13;1.2578,1.1136,-1.0776;-2.7136,-.798,.2259;-1.5778,1.3991,-1.1645;4.0035,-1.0225,-.2613;1.0907,1.1293,1.7943;-3.5207,-.1171,.213;-3.7377,.1236,1.1278;2.1656,1.3547,-.7993;2.6984,.4636,-.8428;-3.1694,.7241,-.2768;2.0704,1.6035,.2046;3.2885,-.914,-.9034;2.5506,-1.4529,-.567;-2.4415,1.8189,-1.0135;-2.8184,1.965,-1.892;1.7983,1.7866,1.6661;1.3909,2.6461,1.8405;-1.6068,-2.3706,.7624; 1.1263989 0.5714944 0.4930808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018217480668 -784.018217481 1 7.814138854076e+02 -3.233261435474e+03 9.734305589039e+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. PT1012.600S Wed Jun 28 14:59:25 2023 -24.66316 -24.65532 -24.65377 -19.19617 -19.19614 -19.15423 -19.15307 -19.15299 -19.13983 -6.87073 -1.21204 -1.17108 -1.16550 -1.10005 -1.09768 -1.04204 -1.04112 -1.03706 -1.02558 -0.59890 -0.59650 -0.58552 -0.58399 -0.57930 -0.56041 -0.55742 -0.55582 -0.53891 -0.51221 -0.51018 -0.45345 -0.44951 -0.44003 -0.43587 -0.42654 -0.41734 -0.41608 -0.41076 -0.40254 -0.39938 -0.38407 -0.37670 -0.35296 -0.35196 -0.34954 -0.33952 -0.01101 0.01279 0.01854 0.02821 0.05861 0.07048 0.08274 0.09201 0.10636 0.11092 0.12392 0.13079 0.13648 0.14195 0.14900 0.15146 0.15902 0.16290 0.16790 0.16869 0.17696 0.18307 0.18990 0.19529 0.20272 0.21213 0.21504 0.21740 0.22324 0.22840 0.24135 0.25127 0.25683 0.26338 0.26885 0.27464 0.28275 0.28967 0.29836 0.30535 0.31181 0.31944 0.32577 0.32944 0.33803 0.35490 0.36503 0.37109 0.39710 0.40813 0.43499 0.45549 0.46707 0.47381 0.47919 0.48898 0.49064 0.49674 0.50452 0.51196 0.51851 0.53113 0.53850 0.54765 0.55253 0.56322 0.60285 0.61184 0.62729 0.64580 0.64632 0.66828 0.67053 0.76667 0.89060 0.91141 0.92377 0.93231 0.95151 0.95777 0.96810 0.97630 0.99529 1.00070 1.01561 1.02180 1.03410 1.04627 1.06449 1.07020 1.08436 1.08507 1.09876 1.15656 1.17136 1.19887 1.20410 1.23293 1.24603 1.24815 1.28150 1.28543 1.32008 1.34059 1.34694 1.35601 1.36270 1.37477 1.38810 1.40746 1.41469 1.41592 1.43246 1.43668 1.45276 1.45478 1.46785 1.49236 1.50183 1.51892 1.57322 1.57868 1.59465 1.60467 1.61086 1.62192 1.65195 1.65894 1.67714 1.70162 1.72258 1.74423 1.80180 1.81023 1.82460 1.85199 1.92580 1.93585 1.98441 1.99442 1.99715 2.00134 2.03042 2.04564 2.09763 2.14178 2.17214 2.19132 2.21657 2.22728 2.25842 2.27827 2.34553 2.34948 2.37142 2.40823 2.43308 2.56981 2.59030 2.62837 2.64047 2.64606 2.66747 2.69078 2.71637 2.74279 2.75938 2.77732 2.80925 2.87542 3.09026 3.11284 3.11510 3.12063 3.13670 3.15071 3.16421 3.20023 3.21665 3.25160 3.25396 3.27892 3.28408 3.29032 3.31414 3.31880 3.45328 3.48265 3.50334 3.64328 3.68529 3.68898 3.76648 3.77816 3.79537 3.80266 3.80948 3.82831 3.83004 3.83610 3.85157 3.85659 3.87835 3.88190 3.89265 3.90855 3.90935 3.94403 3.95608 4.08236 4.20510 4.22296 4.35917 4.64916 4.65741 4.94878 4.95186 4.95960 5.01056 5.10313 5.15693 5.25769 5.33081 5.34975 5.38307 5.52387 5.59669 5.60054 5.60953 5.63321 5.65440 5.72644 5.77213 6.29457 6.33033 6.38998 6.42329 6.46727 6.53364 6.58733 6.61947 6.63171 14.53208 49.83328 49.84440 49.87369 49.87880 49.89811 49.93912 66.81776 66.83392 66.84066 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 1.095761 -0.493338 -0.487268 -0.490471 -0.780434 0.371499 0.569597 0.352394 0.336044 0.352624 -0.590532 0.366001 -0.569742 0.517251 0.521504 0.511654 -0.644924 0.347287 -0.655187 0.345731 -0.654456 0.341842 0.337163 1.00000 -4.1963 4.2299 1.7468 6.2090 -18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005 21.0870 -7.9145 -13.1725 -2.1735 -0.3266 -5.4005 -29.3795 13.4522 -6.3113 -3.5232 -1.6703 24.3113 -41.1692 21.1820 19.4536 16.9751 -1100.3075 -575.5087 -338.1557 -145.0304 -23.2249 50.3025 11.2588 25.1849 -22.9174 -340.1667 -289.9748 -120.4948 -69.9401 27.9292 -26.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182175 RMSD=9.047e-09 Dipole=0.5672974,-2.2175298,-0.853311 Quadrupole=8.2695601,-4.9469399,-3.3226203,-11.6244535,-2.1219793,3.9210144 PG=C01 [X(B1F3H13O6)] 0 0.5986218597 0.4245462372 0.8021466604 0 0.4018456978 0.5540879755 -0.6116138936 0 0.078197327 1.5750186486 1.4437110909 0 -0.1343283135 -0.7092205617 1.2510845399 0 2.0196706958 0.2797828275 1.0360636311 0 -1.35949278 0.7044463461 -1.2774741705 0 2.6461917488 -0.8316440805 0.3719223155 0 1.0123079571 -0.7301466967 -1.9454995949 0 -3.0134584997 2.7425545138 1.1470781886 0 -1.8607130202 -1.2420384164 0.7807432256 0 3.0587720156 -1.6097830331 -0.2106943554 0 2.9400312496 -2.4482841535 0.2633553546 0 -2.3186878491 0.8007329089 -1.103560435 0 -2.3881217618 1.6147944946 -0.4613388936 0 2.4967159166 -1.6373329556 -1.0791187545 0 -2.5672873762 -0.0437056136 -0.5521823797 0 -2.2929880384 2.760248273 0.5022230629 0 -1.4900804148 2.5248144212 1.0002470495 0 1.5509532716 -1.4830280921 -2.2422862675 0 2.0126102455 -1.1778187118 -3.0353083154 0 -2.7348682467 -1.2269791332 0.3508179901 0 -2.7904143846 -2.0483645927 -0.1565316213 0 2.2415016421 0.2853668067 1.9765029218 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5986,.4245,.8021;.4018,.5541,-.6116;.0782,1.575,1.4437;-.1343,-.7092,1.2511;2.0197,.2798,1.0361;-1.3595,.7044,-1.2775;2.6462,-.8316,.3719;1.0123,-.7301,-1.9455;-3.0135,2.7426,1.1471;-1.8607,-1.242,.7807;3.0588,-1.6098,-.2107;2.94,-2.4483,.2634;-2.3187,.8007,-1.1036;-2.3881,1.6148,-.4613;2.4967,-1.6373,-1.0791;-2.5673,-.0437,-.5522;-2.293,2.7602,.5022;-1.4901,2.5248,1.0002;1.551,-1.483,-2.2423;2.0126,-1.1778,-3.0353;-2.7349,-1.227,.3508;-2.7904,-2.0484,-.1565;2.2415,.2854,1.9765; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 694.4104194479 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) -0.0223507259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433255 0.000000 1.416345 2.317630 0.000000 1.422740 2.313672 2.302177 0.000000 1.447430 2.325391 2.369205 2.379931 0.000000 2.870084 1.888992 3.198390 3.145328 4.117225 0.000000 2.440420 2.815082 3.679042 2.918768 1.438361 4.596258 0.000000 3.008989 1.949660 4.203939 3.396081 3.305217 2.851272 2.837309 0.000000 4.305725 4.421163 3.318052 4.496105 5.604459 3.573226 6.738502 6.150649 0.000000 2.970907 3.206852 3.483491 1.866955 4.175944 2.876853 4.543979 3.993580 4.164133 0.000000 3.349131 3.449976 4.665174 3.625424 2.490903 5.100465 1.056014 2.823353 7.593311 5.031850 0.000000 3.745083 4.027679 5.076445 3.667647 2.981022 5.549754 1.646710 3.398110 7.947944 4.976933 0.970519 0.000000 3.504844 2.775635 3.582341 3.549048 4.865258 0.979578 5.430629 3.761381 3.052663 2.816604 5.960274 6.330774 0.000000 3.454522 2.988578 3.116653 3.662380 4.842841 1.597776 5.658949 4.389123 2.061527 3.159497 6.334775 6.739659 1.039214 0.000000 3.375391 3.067469 4.746905 3.635056 2.894288 4.515930 1.666433 1.943468 7.382506 4.754212 1.034808 1.629849 5.397488 5.900816 0.000000 3.475118 3.029297 3.688150 3.100641 4.864911 1.595164 5.353053 3.902055 3.293904 1.926639 5.849936 6.064459 1.038699 1.670621 5.334926 0.000000 3.729191 3.656488 2.813128 4.154253 5.003671 2.874901 6.108532 5.394366 0.967072 4.035187 6.945989 7.387175 2.533555 1.499855 6.691833 3.008184 0.000000 2.968678 3.171946 1.886337 3.515674 4.166510 2.918700 5.363707 5.053132 1.545850 3.791402 6.265248 6.700792 2.843423 1.941867 6.127135 3.188684 0.973713 0.000000 3.716766 2.851207 5.010712 3.955072 3.751636 3.766511 2.908253 0.972138 7.083586 4.564674 2.533170 3.023160 4.635341 5.318326 1.507062 4.678462 6.349300 5.985375 0.000000 4.392379 3.386496 5.601936 4.816855 4.324433 4.243110 3.482884 1.545541 7.623847 5.437739 3.042941 3.654501 5.138722 5.812955 2.066927 5.331753 6.823538 6.501080 0.967039 0.000000 3.747451 3.733289 4.118124 2.800243 5.034435 2.876351 5.395604 4.422810 4.058182 0.974274 5.833361 5.805491 2.529830 2.975821 5.438987 1.497875 4.014494 4.005897 5.015777 5.831537 0.000000 4.303478 4.143716 4.890666 3.290818 5.475351 3.298790 5.596102 4.404407 4.970116 1.546929 5.865856 5.759709 3.039202 3.697767 5.382737 2.055476 4.878950 4.893156 4.849479 5.666944 0.967038 0.000000 2.024238 3.186674 2.574287 2.675818 0.966264 4.871463 1.996539 4.233709 5.860062 4.537728 3.007217 3.300858 5.526999 5.398506 3.619217 5.443068 5.372163 4.460146 4.626258 5.226046 5.449248 5.942753 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:-.2788,-.9571,.1827;-.253,-.0043,-.8877;.8042,-1.8556,.0215;-.1004,-.2552,1.4073;-1.5529,-1.642,.13;1.2578,1.1136,-1.0776;-2.7136,-.798,.2259;-1.5778,1.3991,-1.1645;4.0035,-1.0225,-.2613;1.0907,1.1293,1.7943;-3.5207,-.1171,.213;-3.7377,.1236,1.1278;2.1656,1.3547,-.7993;2.6984,.4636,-.8428;-3.1694,.7241,-.2768;2.0704,1.6035,.2046;3.2885,-.914,-.9034;2.5506,-1.4529,-.567;-2.4415,1.8189,-1.0135;-2.8184,1.965,-1.892;1.7983,1.7866,1.6661;1.3909,2.6461,1.8405;-1.6068,-2.3706,.7624; 1.1263989 0.5714944 0.4930808 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= 5.26D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023119164359 -784.056515744797 -0.033396580439 -784.056661144567 -0.000145399770 -784.056806388679 -0.000145244112 -784.056813746650 -0.000007357972 -784.056814530427 -0.000000783777 -784.056814549879 -0.000000019453 -784.056814557406 -0.000000007526 -784.056814557460 -0.000000000054 -784.056814557 9 7.812982058064e+02 -3.233498481707e+03 9.737446876616e+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. PT1132.900S Wed Jun 28 15:01:47 2023 -24.66130 -24.65350 -24.65189 -19.19561 -19.19559 -19.15401 -19.15278 -19.15270 -19.13808 -6.86061 -1.20839 -1.16822 -1.16257 -1.09888 -1.09652 -1.04085 -1.03993 -1.03581 -1.02302 -0.59617 -0.59500 -0.58440 -0.58271 -0.57763 -0.55898 -0.55597 -0.55423 -0.53604 -0.50934 -0.50726 -0.45306 -0.44858 -0.43916 -0.43524 -0.42551 -0.41708 -0.41576 -0.41063 -0.40182 -0.39880 -0.38334 -0.37561 -0.35316 -0.35216 -0.34966 -0.33901 -0.01177 0.01245 0.01776 0.02717 0.05663 0.06851 0.08105 0.09017 0.10335 0.10864 0.12187 0.12780 0.13469 0.13875 0.14441 0.14818 0.15743 0.15865 0.16338 0.16666 0.17398 0.17952 0.18598 0.19100 0.19941 0.20771 0.20991 0.21242 0.21677 0.22418 0.22974 0.24152 0.24886 0.25630 0.26131 0.26645 0.27289 0.28663 0.28876 0.29442 0.30033 0.30963 0.31788 0.31881 0.32762 0.34152 0.34937 0.35674 0.37734 0.38791 0.39375 0.41098 0.42665 0.43350 0.45351 0.45895 0.47079 0.47453 0.47980 0.48706 0.49240 0.50168 0.50821 0.50932 0.52231 0.52894 0.53252 0.54690 0.55519 0.56597 0.57601 0.60030 0.61257 0.62137 0.62721 0.63383 0.64466 0.64782 0.65398 0.66882 0.67998 0.68886 0.71587 0.72452 0.73505 0.73874 0.77782 0.79031 0.79832 0.80027 0.80316 0.81594 0.82988 0.83344 0.83680 0.84380 0.86722 0.88988 0.89841 0.90897 0.91856 0.92342 0.94296 0.94765 0.95607 0.97081 0.98200 0.98532 0.99141 1.00408 1.01460 1.02553 1.03074 1.03741 1.04961 1.05828 1.06588 1.06922 1.07959 1.10046 1.10973 1.12638 1.13878 1.14399 1.14897 1.15863 1.16685 1.18724 1.18849 1.19243 1.20130 1.21478 1.23283 1.24330 1.24549 1.26991 1.27714 1.28346 1.28961 1.30690 1.31728 1.32065 1.33084 1.33855 1.36030 1.37144 1.37677 1.37827 1.38441 1.39811 1.41325 1.42237 1.43264 1.44273 1.45033 1.46870 1.47881 1.49526 1.50654 1.51980 1.53851 1.54794 1.55419 1.56835 1.58123 1.58671 1.59884 1.61198 1.61649 1.63508 1.64500 1.65312 1.67190 1.68580 1.70216 1.71080 1.72732 1.74399 1.75392 1.77215 1.79322 1.81550 1.81909 1.84106 1.86023 1.89741 1.92108 1.94921 1.95766 1.97977 2.00275 2.02005 2.05016 2.14156 2.15886 2.19625 2.24113 2.25319 2.26595 2.28148 2.28863 2.31881 2.32629 2.35300 2.50075 2.54906 2.57529 2.65596 2.69418 2.72046 2.72909 2.74368 2.75072 2.75162 2.76473 2.77901 2.79509 2.82861 2.84260 2.89538 2.92643 2.93075 2.99252 3.02753 3.06074 3.10674 3.13226 3.13789 3.14526 3.16491 3.20239 3.20595 3.27065 3.27767 3.28970 3.32120 3.33217 3.34351 3.36050 3.36419 3.38662 3.39423 3.40108 3.41772 3.42093 3.43922 3.45465 3.47641 3.48086 3.49314 3.52197 3.52619 3.55084 3.56436 3.60581 3.69986 3.70733 3.71688 3.74929 3.78604 3.85513 3.88719 3.90163 4.00193 4.00854 4.01730 4.04542 4.07729 4.08952 4.10550 4.11264 4.12153 4.14447 4.15700 4.16433 4.22954 4.26180 4.28128 4.29161 4.29992 4.32031 4.36045 4.36698 4.53485 4.56841 4.59597 4.60794 4.62464 4.65321 4.66296 4.67992 4.69674 4.72997 4.73700 4.74592 4.76927 4.77178 4.79036 4.81059 4.82419 4.84084 4.84912 4.89078 4.89530 4.93225 4.95411 4.96675 4.97291 4.98464 5.02982 5.03398 5.05638 5.06756 5.07933 5.08706 5.09600 5.10475 5.12679 5.13578 5.15067 5.15947 5.18435 5.19898 5.21052 5.22502 5.25052 5.25610 5.27315 5.27897 5.29176 5.30137 5.31434 5.35806 5.36417 5.39267 5.39965 5.41659 5.42176 5.43129 5.45846 5.47615 5.48656 5.52585 5.56183 5.57286 5.58218 5.60028 5.60601 5.62311 5.63661 5.64135 5.68850 5.72067 5.73261 5.73596 5.73766 5.78239 5.82909 5.84624 5.90823 5.92524 5.95194 6.15930 6.40520 6.44048 6.48135 6.53742 6.55962 6.59653 6.64156 6.64344 6.64780 6.66281 6.66625 6.69178 6.69577 6.70604 6.72657 6.73158 6.77317 6.78887 6.80428 6.85083 6.86757 6.92163 6.94480 6.97517 6.98463 6.99098 7.00422 7.02909 7.05206 7.06541 7.08371 7.11389 7.13243 7.15625 7.20453 7.31979 7.35351 7.37029 7.44287 7.45402 7.67208 8.03831 8.06091 14.35376 14.36346 14.37082 14.38538 14.38593 14.38835 14.39260 14.39579 14.39880 14.40442 14.42220 14.43115 14.44186 14.44534 14.45371 14.45915 14.47421 14.53879 14.65492 14.65678 14.66506 14.66831 14.81074 14.81762 14.90866 14.94191 14.96732 15.04572 15.04618 15.04750 16.00924 19.33917 19.34177 19.34961 19.37758 19.38316 19.39363 19.41055 19.42321 19.49799 19.52959 19.56197 19.57650 19.59712 19.62050 19.64161 49.95432 49.95618 50.00671 50.02950 50.04416 50.15959 66.97998 67.05383 67.07037 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 1.440912 -0.517310 -0.504136 -0.554309 -1.069375 0.368623 0.719736 0.419649 0.298232 0.422256 -0.689466 0.307489 -0.684049 0.641862 0.644208 0.628944 -0.721937 0.408902 -0.734043 0.307408 -0.742751 0.305839 0.303319 1.00000 -4.1021 4.2883 1.6147 6.1501 -17.6138 -47.3318 -52.6648 -1.9523 -0.5037 -5.2269 21.5897 -8.1283 -13.4613 -1.9523 -0.5037 -5.2269 -29.3183 14.3224 -6.3924 -3.5762 -0.2413 23.0458 -39.4054 20.8277 19.0165 17.0007 -1078.5678 -571.8578 -337.2219 -140.9156 -24.8777 49.8446 11.1735 23.9487 -22.3123 -336.0972 -285.2148 -120.2981 -67.6211 27.7561 -25.6388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0568146 RMSD=7.002e-09 Dipole=0.5365577,-2.1805155,-0.901135 Quadrupole=8.6120793,-4.9262887,-3.6857907,-11.8024459,-2.0285551,3.8847161 PG=C01 [X(B1F3H13O6)] 0 0.5986218597 0.4245462372 0.8021466604 0 0.4018456978 0.5540879755 -0.6116138936 0 0.078197327 1.5750186486 1.4437110909 0 -0.1343283135 -0.7092205617 1.2510845399 0 2.0196706958 0.2797828275 1.0360636311 0 -1.35949278 0.7044463461 -1.2774741705 0 2.6461917488 -0.8316440805 0.3719223155 0 1.0123079571 -0.7301466967 -1.9454995949 0 -3.0134584997 2.7425545138 1.1470781886 0 -1.8607130202 -1.2420384164 0.7807432256 0 3.0587720156 -1.6097830331 -0.2106943554 0 2.9400312496 -2.4482841535 0.2633553546 0 -2.3186878491 0.8007329089 -1.103560435 0 -2.3881217618 1.6147944946 -0.4613388936 0 2.4967159166 -1.6373329556 -1.0791187545 0 -2.5672873762 -0.0437056136 -0.5521823797 0 -2.2929880384 2.760248273 0.5022230629 0 -1.4900804148 2.5248144212 1.0002470495 0 1.5509532716 -1.4830280921 -2.2422862675 0 2.0126102455 -1.1778187118 -3.0353083154 0 -2.7348682467 -1.2269791332 0.3508179901 0 -2.7904143846 -2.0483645927 -0.1565316213 0 2.2415016421 0.2853668067 1.9765029218