Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-BF3 CONF37 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3145,.3806,.1808;.3321,1.0436,.9335;1.9835,1.3066,-.6052;2.14,-.3626,.9792;.6273,-.5981,-.7728;.4454,-1.5483,-.3695;-.1722,-.2321,-1.2435;.6709,2.6393,-1.4219;-1.5898,.5147,1.2076;-2.2849,-1.5403,1.3395;-1.4573,.6233,-1.8216;-1.1007,1.5478,-1.787;.2281,-2.8097,.2704;-.6238,-2.7752,.7884;-1.7255,.4597,-2.7282;.9425,-2.9217,.9032;-2.4398,.1186,.9808;-2.5037,.2457,.0264;-.2303,2.9638,-1.5551;-.4699,3.3388,-.7031;-2.0482,-2.4825,1.5067;-2.1485,-2.6247,2.4488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212258/Gau-16640.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212258/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF37/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF37 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4041 1.3867 1.3678 1.5296 1.0481 0.9973 1.431 1.6485 0.9671 0.9648 1.7043 0.9858 0.9915 0.9595 1.6782 0.9976 0.961 1.6219 0.9649 0.9613 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 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 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.027 111.4665 108.7823 113.7385 106.896 106.7048 114.7151 114.812 112.0336 101.0245 117.4347 107.0069 109.3525 106.5192 107.2746 105.6681 103.7012 110.0221 102.6682 103.948 108.8082 107.9527 106.4716 120.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 14 6 7 10 12 14 13 11 21 19 21 13 11 21 19 21 4 2 4 1 2 4 2 4 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0893 171.2641 168.0605 172.362 178.2287 177.2254 181.8795 178.6477 174.2434 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 22 -87.7201 44.1752 154.6871 -73.4177 32.6534 164.5486 29.472 144.7495 159.6176 -85.1049 84.3454 -30.4008 -47.9426 -162.6888 13.8885 -94.0157 -107.6337 144.4621 -3.4505 -124.2066 110.2764 -10.4797 -47.422 80.6512 62.3335 -169.5934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 684.2973102054 22 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= 292 RedAO= T EigKep= 1.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00194 0.00330 0.00522 0.00642 0.00721 0.01070 0.01441 0.01620 0.01793 0.02074 0.02325 0.02597 0.02981 0.03517 0.03641 0.04067 0.04716 0.04917 0.05526 0.05817 0.06758 0.07261 0.08069 0.08162 0.08290 0.09225 0.10221 0.10512 0.11383 0.12201 0.13028 0.13789 0.14431 0.15285 0.16764 0.18274 0.22656 0.24810 0.25246 0.27077 0.31610 0.40187 0.42153 0.46261 0.47488 0.49040 0.49963 0.51987 0.52450 0.54070 0.55198 0.55262 0.55306 0.55829 0.56053 0.58230 0.65673 1.32378 5.10251 -2.90777038e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.66525 2.64569 2.58920 2.90947 1.94966 1.87532 2.82861 3.20945 1.84128 1.83267 3.25202 1.86600 1.87753 1.81910 3.18767 1.87127 1.82053 3.18723 1.83409 1.81871 1.81476 1.90592 1.96055 1.88411 1.99243 1.86006 1.85437 1.96559 1.98984 1.94957 1.78660 2.09932 1.87260 1.93710 1.90963 1.87571 1.89471 1.80423 1.95058 1.80775 1.84779 2.08170 1.90361 1.88394 2.30142 3.07662 2.94515 2.95016 2.89111 2.95112 3.11786 3.05755 3.25209 3.10334 2.96186 -1.39832 0.84651 2.83932 -1.19904 0.70818 2.95300 0.56347 2.62082 2.76646 -1.45937 1.59746 -0.45495 -0.65622 -2.70864 0.00034 -1.99203 -2.18494 2.10588 -0.30127 -2.70730 1.74763 -0.65840 -0.69379 1.89257 1.23939 -2.45743 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00002 -0.00005 -0.00006 -0.00000 0.00017 -0.00002 -0.00001 -0.00000 -0.00011 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 0.00003 -0.00002 0.00003 0.00002 -0.00001 -0.00005 0.00007 0.00027 0.00004 0.00009 -0.00017 0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00042 -0.00013 0.00012 0.00024 -0.00003 -0.00002 0.00001 0.00000 -0.00007 0.00006 0.00000 -0.00011 0.00005 -0.00001 0.00013 0.00007 0.00015 0.00008 0.00011 0.00004 -0.00022 0.00003 -0.00026 -0.00000 0.00011 0.00014 0.00013 0.00016 0.00039 0.00064 -0.00001 0.00025 -0.00004 -0.00042 -0.00021 -0.00059 0.00003 0.00038 0.00002 0.00037 0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00008 -0.00003 -0.00000 0.00001 0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00010 -0.00005 0.00000 0.00008 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00010 -0.00003 -0.00010 0.00000 -0.00001 0.00004 0.00011 -0.00003 0.00005 -0.00007 0.00003 0.00002 -0.00003 0.00012 -0.00003 0.00001 -0.00021 -0.00017 -0.00021 -0.00017 -0.00023 -0.00019 -0.00007 0.00003 0.00003 0.00013 -0.00010 -0.00011 -0.00013 -0.00013 0.00009 0.00012 0.00004 0.00008 0.00005 -0.00002 0.00011 0.00003 -0.00000 0.00011 -0.00000 0.00010 0.00005 -0.00002 0.00002 -0.00006 -0.00004 -0.00000 0.00009 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00002 0.00012 -0.00007 -0.00005 0.00016 0.00027 0.00007 0.00008 -0.00013 -0.00001 0.00003 -0.00001 -0.00004 0.00007 -0.00006 -0.00053 -0.00013 0.00011 0.00028 0.00008 -0.00005 0.00006 -0.00006 -0.00004 0.00009 -0.00003 0.00001 0.00002 0.00000 -0.00008 -0.00010 -0.00007 -0.00009 -0.00012 -0.00014 -0.00029 0.00007 -0.00023 0.00013 0.00001 0.00003 0.00001 0.00002 0.00048 0.00076 0.00003 0.00032 0.00001 -0.00044 -0.00011 -0.00056 0.00003 0.00048 0.00002 0.00047 2.66530 2.64567 2.58922 2.90941 1.94962 1.87532 2.82870 3.20940 1.84127 1.83268 3.25201 1.86600 1.87753 1.81909 3.18767 1.87126 1.82054 3.18723 1.83409 1.81872 1.81475 1.90591 1.96051 1.88410 1.99246 1.86006 1.85439 1.96571 1.98978 1.94952 1.78676 2.09960 1.87267 1.93718 1.90950 1.87570 1.89474 1.80422 1.95054 1.80782 1.84773 2.08117 1.90349 1.88405 2.30170 3.07671 2.94511 2.95023 2.89104 2.95108 3.11795 3.05752 3.25209 3.10336 2.96187 -1.39839 0.84641 2.83926 -1.19912 0.70805 2.95286 0.56318 2.62089 2.76623 -1.45924 1.59747 -0.45493 -0.65622 -2.70862 0.00081 -1.99127 -2.18491 2.10620 -0.30126 -2.70774 1.74753 -0.65896 -0.69376 1.89306 1.23941 -2.45696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001483 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.453937e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4104 1.4 1.3701 1.5396 1.0317 0.9924 1.4968 1.6984 0.9744 0.9698 1.7209 0.9874 0.9935 0.9626 1.6868 0.9902 0.9634 1.6866 0.9706 0.9624 0.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 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 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.2009 112.3314 107.9514 114.1576 106.5736 106.2474 112.6201 114.0096 111.7022 102.3648 120.2824 107.2918 110.9877 109.4136 107.4701 108.5589 103.375 111.7598 103.5766 105.8708 119.2724 109.069 107.9418 131.8617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 10 12 14 6 7 10 12 13 11 21 19 21 13 11 21 19 4 2 4 1 2 4 2 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.7449 169.032 165.6482 169.0869 178.6405 175.1847 186.3308 177.8083 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 -80.1176 48.5016 162.6811 -68.6997 40.5755 169.1947 32.2846 150.1621 158.5065 -83.6159 91.5277 -26.067 -37.5989 -155.1936 0.0194 -114.135 -125.1879 120.6578 -17.2617 -155.117 100.132 -37.7233 -39.7511 108.4365 71.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0224042617 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3145,.3806,.1808;.3321,1.0436,.9334;1.9835,1.3066,-.6052;2.14,-.3626,.9792;.6273,-.5981,-.7728;.4454,-1.5483,-.3695;-.1722,-.2321,-1.2435;.6709,2.6393,-1.4219;-1.5898,.5147,1.2076;-2.2849,-1.5403,1.3395;-1.4573,.6233,-1.8216;-1.1007,1.5478,-1.787;.2281,-2.8097,.2704;-.6238,-2.7752,.7884;-1.7255,.4597,-2.7282;.9425,-2.9217,.9032;-2.4398,.1186,.9807;-2.5037,.2457,.0264;-.2303,2.9638,-1.5551;-.4699,3.3388,-.7031;-2.0482,-2.4825,1.5067;-2.1485,-2.6247,2.4488; 0.000000 1.404053 0.000000 1.386699 2.272399 0.000000 1.367843 2.290856 2.306747 0.000000 1.529563 2.386180 2.344226 2.326656 0.000000 2.186039 2.903201 3.251443 2.469138 1.048138 0.000000 2.148132 2.573143 2.724346 3.209916 0.997309 1.696326 0.000000 2.843403 2.865065 2.041060 4.115188 3.302131 4.323693 2.997954 0.000000 3.083380 2.012064 4.084301 3.838319 3.174216 3.299214 2.928355 4.066783 0.000000 4.241278 3.700048 5.486915 4.593114 3.718946 3.221057 3.584269 5.816459 2.173396 0.000000 3.428095 3.311934 3.712908 4.664436 2.633879 3.231800 1.648493 2.958607 3.034023 3.918986 0.000000 3.326912 3.115780 3.311667 4.669433 2.935890 3.739704 2.079830 2.112657 3.205345 4.551235 0.991489 0.000000 3.371356 3.911328 4.559837 3.185290 2.477647 1.431019 3.015949 5.722886 3.903112 3.011558 4.359169 4.998625 0.000000 3.752992 3.939306 5.039955 3.673611 2.956727 1.997269 3.286308 5.989853 3.454298 2.141990 4.365386 5.054550 0.997572 0.000000 4.208376 4.240542 4.356711 5.418734 3.236955 3.782571 2.257346 3.492843 3.938495 4.567125 0.959477 1.568482 4.847327 4.903511 0.000000 3.400761 4.012167 4.608440 2.826431 2.882308 1.937363 3.617326 6.033648 4.279487 3.537690 5.074561 5.602577 0.960998 1.577346 5.633774 0.000000 3.847499 2.922489 4.846820 4.604943 3.604918 3.595228 3.195675 4.669326 0.964788 1.704318 3.012136 3.390595 4.024537 3.421840 3.792437 4.548583 0.000000 3.823722 3.082372 4.653932 4.779268 3.339701 3.474463 2.697561 4.231393 1.517532 2.227532 2.156936 2.636694 4.105771 3.638751 2.870336 4.762124 0.964925 0.000000 3.474626 3.193144 2.923927 4.806827 3.746241 4.713884 3.211561 0.967052 3.934288 5.734692 2.655986 1.678187 6.072495 6.211472 3.143576 6.485198 4.405339 3.880347 0.000000 3.566056 2.930728 3.187238 4.831329 4.087535 4.983228 3.623845 1.519017 3.588911 5.592130 3.098387 2.186455 6.264074 6.295158 3.737241 6.615827 4.133402 3.773001 0.961286 0.000000 4.611234 4.292826 5.922210 4.723728 3.988179 3.257439 4.018398 6.496414 3.046799 0.985787 4.590500 5.290536 2.610941 1.621940 5.166684 3.082506 2.682518 3.137189 6.507032 6.423547 0.000000 5.115469 4.680426 6.469600 5.066345 4.710731 3.978649 4.823249 7.116273 3.421812 1.557332 5.409608 6.037403 3.229187 2.259278 6.041008 3.468624 3.125085 3.772783 7.137375 6.950951 0.958081 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7328,-1.22,-.2726;-.6244,-.2635,-1.2947;-2.0735,-1.4168,.022;-.0642,-2.3702,-.5903;-.0765,-.6651,.9927;.9518,-.8523,1.0712;-.3007,.2846,1.1984;-3.0716,.3632,.0568;.6079,1.3246,-1.3839;2.625,1.3534,-.5751;-.8088,1.8521,1.2467;-1.692,1.7789,.8021;2.3525,-1.1449,1.0843;2.8414,-.4444,.5692;-.9608,2.2411,2.1105;2.4627,-1.975,.6128;1.1413,2.0513,-1.0403;.6545,2.3432,-.26;-3.0828,1.327,-.021;-2.9523,1.4852,-.9602;3.4,.8254,-.2713;3.9519,.6851,-1.0418; 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0.000000 1.410391 0.000000 1.400041 2.290882 0.000000 1.370146 2.309766 2.325405 0.000000 1.539626 2.387088 2.358026 2.329843 0.000000 2.157959 2.809077 3.256312 2.472994 1.031716 0.000000 2.144442 2.581780 2.688351 3.210694 0.992378 1.675248 0.000000 2.743093 2.863931 1.827358 3.983709 3.265164 4.252081 2.988684 0.000000 3.025503 1.911165 3.949898 3.880655 3.134599 3.222729 2.875814 3.929651 0.000000 4.326679 3.697976 5.505699 4.825944 3.763494 3.262030 3.559558 5.749946 2.228090 0.000000 3.442792 3.353249 3.628923 4.703157 2.676659 3.266139 1.698370 2.961554 2.994039 3.844327 0.000000 3.364092 3.229317 3.217620 4.716359 2.992140 3.779474 2.143423 2.136931 3.210462 4.532867 0.993546 0.000000 3.384536 3.803127 4.627579 3.231287 2.527106 1.496834 3.057998 5.698416 3.841966 3.052064 4.450223 5.096585 0.000000 3.832666 3.903185 5.132465 3.835758 3.027987 2.069504 3.328428 5.989824 3.470277 2.215383 4.437557 5.153814 0.990236 0.000000 4.264861 4.301003 4.341707 5.488352 3.315437 3.850355 2.336650 3.583098 3.877855 4.422204 0.962625 1.575546 4.963345 4.959892 0.000000 3.438379 3.880354 4.729450 2.911907 2.968928 2.031560 3.678219 6.010294 4.176539 3.572439 5.163537 5.703108 0.963385 1.575265 5.759204 0.000000 3.777588 2.820235 4.679200 4.654734 3.536981 3.517297 3.092661 4.491801 0.969810 1.720893 2.884227 3.307003 3.985674 3.445949 3.623970 4.476180 0.000000 3.711455 2.972248 4.416416 4.773631 3.249335 3.406085 2.572951 4.007986 1.522492 2.267557 1.985767 2.491197 4.120581 3.711510 2.674462 4.743902 0.970557 0.000000 3.478259 3.357030 2.755822 4.794709 3.759110 4.708775 3.237525 0.974365 3.974902 5.775921 2.660350 1.686841 6.130062 6.306181 3.171316 6.547374 4.374731 3.774959 0.000000 3.884961 3.453989 3.241925 5.156303 4.393435 5.285058 3.909336 1.545488 3.976219 5.969559 3.261548 2.315017 6.637784 6.727691 3.839507 6.996248 4.419630 3.947322 0.962422 0.000000 4.726385 4.310593 5.985480 5.010441 4.025896 3.303071 3.967824 6.436417 3.101560 0.987447 4.486952 5.251074 2.655697 1.686609 4.982190 3.164884 2.693174 3.150778 6.536759 6.806377 0.000000 5.536797 5.000915 6.824169 5.736712 4.949246 4.211851 4.904610 7.258183 3.674938 1.575285 5.336121 6.078458 3.423243 2.434884 5.823798 3.782936 3.226146 3.818157 7.334784 7.527788 0.960332 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7826,-1.2247,-.2478;-.5297,-.341,-1.3175;-2.1527,-1.2191,.0401;-.2611,-2.4723,-.4688;-.0692,-.6746,1.0008;.9383,-.8962,1.0122;-.2349,.2893,1.1687;-2.9718,.4131,-.0254;.617,1.1839,-1.4283;2.6722,1.3581,-.5855;-.7105,1.9197,1.1525;-1.6242,1.8709,.7654;2.3861,-1.2694,.9407;2.9154,-.5551,.5046;-.7746,2.4148,1.9756;2.4852,-2.0676,.4104;1.1241,1.9303,-1.0729;.5931,2.2218,-.3146;-3.069,1.3799,.0464;-3.2828,1.6894,-.8395;3.4449,.888,-.1893;4.2209,1.1001,-.7139; 1.0054428 0.6779784 0.5006015 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 4.83849996e-01 1.12816789e+00 2.08202636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001400055 -0.001517449 -0.001817893 -0.009396630 0.002198585 0.003020911 0.001584768 0.006566514 -0.005677932 0.003567583 -0.005433958 0.003156184 -0.002521622 -0.001442230 -0.001945696 0.000600996 0.003509259 -0.000657381 0.002175732 -0.000831111 0.001817137 0.005267710 -0.001686110 0.001251147 0.005197941 0.002927808 0.000759659 -0.001198553 0.001875343 0.000735094 -0.001028678 -0.001847072 0.003391332 -0.000067371 0.001981486 -0.001041297 -0.000968734 -0.001831321 -0.001300540 0.001019088 -0.000952543 0.000178777 -0.001807426 -0.000369630 -0.003020772 0.002313699 -0.001074533 0.001997451 -0.002149239 -0.002128061 0.000911035 0.000158887 0.001517544 -0.004418847 -0.001958277 -0.000934685 -0.001349566 -0.000608923 0.002287276 0.002332319 -0.000104557 -0.001666252 -0.001803744 -0.001476447 -0.001148860 0.003482620 0.009396630 0.002670930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551652772433 -783.551653106714 -0.000000334281 -783.551653107724 -0.000000001011 -783.551653110448 -0.000000002724 -783.551653110617 -0.000000000169 -783.551653110640 -0.000000000023 -783.551653111 6 7.811782199192e+02 -3.224323148313e+03 9.770522890782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT14328.900S Fri Sep 30 01:40:57 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.945014 -0.415375 -0.361909 -0.357092 -0.945628 0.596159 0.494124 0.286084 0.269137 0.400340 -0.774320 0.423406 -0.705709 0.468586 0.302570 0.281435 -0.528677 0.297656 -0.524388 0.257779 -0.684921 0.275729 -0.00000 -24.65625 -24.65426 -24.64560 -19.18506 -19.17083 -19.15810 -19.15352 -19.13841 -19.13557 -6.87563 -1.21203 -1.16951 -1.16635 -1.08506 -1.06120 -1.04451 -1.04267 -1.03085 -1.01766 -0.61262 -0.59965 -0.58466 -0.57217 -0.56858 -0.55275 -0.55252 -0.53068 -0.51421 -0.50518 -0.47121 -0.44785 -0.44231 -0.42487 -0.41976 -0.41364 -0.40962 -0.40504 -0.39470 -0.38771 -0.37816 -0.37513 -0.36819 -0.35311 -0.35115 -0.33572 -0.33192 -0.02191 0.00218 0.02045 0.03094 0.04926 0.05696 0.07260 0.08726 0.09173 0.10177 0.11572 0.12292 0.13267 0.13680 0.14360 0.15026 0.15386 0.16144 0.16502 0.17554 0.18171 0.19388 0.20274 0.20316 0.21177 0.21751 0.22127 0.22634 0.24052 0.24702 0.25381 0.25836 0.26079 0.26453 0.26832 0.27781 0.27881 0.28715 0.29736 0.30690 0.31157 0.32860 0.33191 0.34584 0.34924 0.35406 0.37315 0.38057 0.38315 0.41701 0.41942 0.44796 0.47520 0.47690 0.48957 0.49805 0.50091 0.51082 0.51451 0.53329 0.53957 0.54821 0.55238 0.55488 0.57692 0.58287 0.59309 0.61399 0.63406 0.64721 0.67484 0.76361 0.89046 0.90635 0.92418 0.93417 0.94973 0.96937 0.97829 0.99470 1.00197 1.01145 1.02050 1.02652 1.03665 1.05594 1.06023 1.07076 1.08959 1.10027 1.13425 1.14254 1.20581 1.22482 1.23339 1.26504 1.27477 1.29196 1.29568 1.31183 1.31751 1.33467 1.35176 1.36053 1.37197 1.37389 1.38157 1.38949 1.39807 1.40810 1.41556 1.42568 1.43606 1.45460 1.47436 1.48914 1.49268 1.52062 1.53548 1.56241 1.57003 1.60191 1.60652 1.62630 1.65721 1.67627 1.68549 1.69709 1.73189 1.76881 1.78627 1.81491 1.86893 1.93649 1.95372 1.99282 2.00307 2.00870 2.01960 2.06167 2.08722 2.16226 2.20371 2.21739 2.26005 2.26604 2.28605 2.30269 2.32791 2.35763 2.38038 2.40608 2.44577 2.51286 2.52334 2.56336 2.60287 2.65707 2.66476 2.70063 2.74196 2.76291 2.81841 2.84701 3.04432 3.08351 3.08977 3.10010 3.11153 3.11705 3.14314 3.15656 3.18163 3.19515 3.21773 3.25201 3.27623 3.28321 3.28635 3.29727 3.36261 3.41979 3.63033 3.65104 3.66943 3.70685 3.73527 3.75628 3.77051 3.79401 3.79976 3.81383 3.82886 3.83434 3.86161 3.87412 3.88321 3.89503 3.89787 3.90163 3.91291 3.96091 3.98176 4.07623 4.24977 4.26443 4.38524 4.63578 4.65260 4.93765 4.96651 4.97599 4.99250 5.01293 5.06508 5.31594 5.34717 5.36345 5.39986 5.44181 5.47317 5.60382 5.62942 5.63354 5.64609 5.66331 5.75823 6.31079 6.32511 6.35997 6.39878 6.41870 6.45104 6.47334 6.63102 6.64610 14.54765 49.84959 49.86010 49.86983 49.90117 49.91158 49.93750 66.81976 66.83550 66.84734 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 B F F F O H H H H H O H O H H H O H O H O H 0.928863 -0.405055 -0.355668 -0.342988 -0.894976 0.581395 0.487640 0.296942 0.261214 0.394345 -0.770962 0.423349 -0.692743 0.441528 0.305682 0.283380 -0.534391 0.309935 -0.574946 0.269548 -0.709068 0.296977 0.00000 5.02946013e-01 1.34758588e+00 1.61121637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2784 3.4252 0.4095 3.6789 -52.8673 -62.2460 -60.0944 -8.4390 -2.4284 3.3456 5.5353 -3.8434 -1.6919 -8.4390 -2.4284 3.3456 41.4529 11.0981 5.1587 2.6798 6.8151 -44.8559 -12.3965 14.3821 14.0371 4.8097 -1191.1615 -841.4824 -283.7519 22.3619 -42.4665 -62.1748 39.2573 -13.2009 41.5018 -342.0100 -274.6526 -172.8108 -38.9993 3.3015 -10.2485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5516531 4.784E-9 8.012E-6 -6.351314,3.3994171,2.951897,-1.2345368,2.202724,-5.0471137 C01 [X(B1F3H12O6)] -1.4272497 -0.0922101 -0.2221668 -0.000005215 0.000017135 -0.000028631 -0.000001598 0.000004659 0.000005461 -0.000001611 -0.000007011 0.000001501 0.000010479 -0.000012612 0.000011089 0.000009961 -0.000004405 0.000010028 -0.000000584 -0.000008500 0.000000324 -0.000009916 0.000002588 0.000001539 0.000002399 0.000009112 0.000002509 0.000001883 0.000007060 -0.000001830 -0.000000235 -0.000005336 -0.000004390 0.000020424 -0.000001289 -0.000005930 -0.000011992 0.000009330 0.000004848 -0.000007120 0.000007689 -0.000013505 0.000002909 0.000000805 0.000000264 -0.000004903 -0.000002860 0.000001268 0.000000347 -0.000001774 0.000004614 -0.000003088 -0.000001516 0.000007942 -0.000000333 -0.000000039 -0.000003014 0.000007308 -0.000013269 -0.000013411 -0.000001534 -0.000002072 0.000005201 0.000000431 -0.000001966 0.000017449 -0.000008015 0.000004271 -0.000003327 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-BF3 CONF37 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; Optimization 6Agua-BF3 CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF37/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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4104 1.4 1.3701 1.5396 1.0317 0.9924 1.4968 1.6984 0.9744 0.9698 1.7209 0.9874 0.9935 0.9626 1.6868 0.9902 0.9634 1.6866 0.9706 0.9624 0.9603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 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 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.2009 112.3314 107.9514 114.1576 106.5736 106.2474 112.6201 114.0096 111.7022 102.3648 120.2824 107.2918 110.9877 109.4136 107.4701 108.5589 103.375 111.7598 103.5766 105.8708 119.2724 109.069 107.9418 131.8617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 14 6 7 10 12 14 13 11 21 19 21 13 11 21 19 21 4 2 4 1 2 4 2 4 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7449 169.032 165.6482 169.0869 178.6405 175.1847 186.3308 177.8083 169.7023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 22 -80.1176 48.5016 162.6811 -68.6997 40.5755 169.1947 32.2846 150.1621 158.5065 -83.6159 91.5277 -26.067 -37.5989 -155.1936 0.0194 -114.135 -125.1879 120.6578 -17.2617 -155.117 100.132 -37.7233 -39.7511 108.4365 71.0121 -140.8003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00151 0.00160 0.00247 0.00421 0.00559 0.00727 0.00800 0.00894 0.01280 0.01368 0.01496 0.01620 0.01745 0.01861 0.02018 0.02140 0.02249 0.02528 0.02733 0.02814 0.03233 0.03288 0.03546 0.03930 0.03977 0.05393 0.05950 0.06249 0.06998 0.07612 0.08161 0.08544 0.10208 0.10451 0.11468 0.12513 0.12895 0.19614 0.20348 0.20753 0.28475 0.32002 0.35323 0.35710 0.41267 0.42627 0.44262 0.44340 0.46219 0.48338 0.49827 0.50709 0.53519 0.53787 0.53942 0.54638 0.62489 1.12922 2.32690 Angle between quadratic step and forces= 78.82 degrees. 1 2 3 0.00078721 0.00000308 0.00000000 0.00000141 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.66525 2.64569 2.58920 2.90947 1.94966 1.87532 2.82861 3.20945 1.84128 1.83267 3.25202 1.86600 1.87753 1.81910 3.18767 1.87127 1.82053 3.18723 1.83409 1.81871 1.81476 1.90592 1.96055 1.88411 1.99243 1.86006 1.85437 1.96559 1.98984 1.94957 1.78660 2.09932 1.87260 1.93710 1.90963 1.87571 1.89471 1.80423 1.95058 1.80775 1.84779 2.08170 1.90361 1.88394 2.30142 3.07662 2.94515 2.95016 2.89111 2.95112 3.11786 3.05755 3.25209 3.10334 2.96186 -1.39832 0.84651 2.83932 -1.19904 0.70818 2.95300 0.56347 2.62082 2.76646 -1.45937 1.59746 -0.45495 -0.65622 -2.70864 0.00034 -1.99203 -2.18494 2.10588 -0.30127 -2.70730 1.74763 -0.65840 -0.69379 1.89257 1.23939 -2.45743 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00006 -0.00007 -0.00002 0.00004 -0.00005 -0.00045 -0.00001 0.00001 0.00024 -0.00004 0.00003 -0.00000 -0.00010 -0.00006 0.00001 0.00021 0.00000 0.00002 -0.00002 -0.00005 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00038 -0.00006 -0.00001 0.00025 0.00031 0.00008 0.00031 0.00018 -0.00009 0.00024 -0.00003 0.00004 0.00014 -0.00014 -0.00098 0.00015 0.00014 0.00202 0.00045 -0.00010 -0.00016 -0.00014 -0.00036 0.00024 0.00006 0.00001 0.00001 0.00013 -0.00045 -0.00018 -0.00041 -0.00014 -0.00046 -0.00019 -0.00065 -0.00017 -0.00021 0.00027 -0.00053 -0.00081 -0.00088 -0.00116 0.00077 0.00134 0.00025 0.00082 0.00118 -0.00248 0.00148 -0.00218 -0.00084 0.00279 -0.00076 0.00287 0.00007 -0.00004 0.00006 -0.00007 -0.00002 0.00004 -0.00005 -0.00045 -0.00001 0.00001 0.00024 -0.00004 0.00003 -0.00000 -0.00010 -0.00006 0.00001 0.00021 0.00000 0.00002 -0.00002 -0.00005 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00038 -0.00006 -0.00001 0.00025 0.00031 0.00008 0.00031 0.00018 -0.00009 0.00024 -0.00003 0.00004 0.00014 -0.00014 -0.00098 0.00014 0.00014 0.00202 0.00045 -0.00010 -0.00015 -0.00014 -0.00036 0.00024 0.00006 0.00001 0.00001 0.00014 -0.00045 -0.00018 -0.00041 -0.00014 -0.00046 -0.00019 -0.00065 -0.00017 -0.00021 0.00027 -0.00053 -0.00081 -0.00088 -0.00116 0.00077 0.00134 0.00025 0.00082 0.00118 -0.00248 0.00148 -0.00219 -0.00084 0.00279 -0.00076 0.00287 2.66532 2.64566 2.58926 2.90940 1.94964 1.87536 2.82856 3.20900 1.84128 1.83268 3.25226 1.86596 1.87756 1.81910 3.18756 1.87122 1.82054 3.18744 1.83409 1.81873 1.81474 1.90587 1.96054 1.88412 1.99246 1.86008 1.85437 1.96597 1.98979 1.94956 1.78685 2.09963 1.87268 1.93741 1.90981 1.87562 1.89495 1.80421 1.95061 1.80789 1.84765 2.08071 1.90376 1.88408 2.30344 3.07708 2.94506 2.95001 2.89096 2.95076 3.11810 3.05761 3.25209 3.10335 2.96200 -1.39877 0.84634 2.83891 -1.19917 0.70771 2.95282 0.56282 2.62065 2.76625 -1.45911 1.59693 -0.45576 -0.65711 -2.70980 0.00111 -1.99069 -2.18469 2.10669 -0.30009 -2.70978 1.74911 -0.66058 -0.69462 1.89537 1.23864 -2.45456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.002963 0.000788 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.334514e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 682.5631925506 22 22 22 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) -0.0222063459 0.000000 1.410391 0.000000 1.400041 2.290882 0.000000 1.370146 2.309766 2.325405 0.000000 1.539626 2.387088 2.358026 2.329843 0.000000 2.157959 2.809077 3.256312 2.472994 1.031716 0.000000 2.144442 2.581780 2.688351 3.210694 0.992378 1.675248 0.000000 2.743093 2.863931 1.827358 3.983709 3.265164 4.252081 2.988684 0.000000 3.025503 1.911165 3.949898 3.880655 3.134599 3.222729 2.875814 3.929651 0.000000 4.326679 3.697976 5.505699 4.825944 3.763494 3.262030 3.559558 5.749946 2.228090 0.000000 3.442792 3.353249 3.628923 4.703157 2.676659 3.266139 1.698370 2.961554 2.994039 3.844327 0.000000 3.364092 3.229317 3.217620 4.716359 2.992140 3.779474 2.143423 2.136931 3.210462 4.532867 0.993546 0.000000 3.384536 3.803127 4.627579 3.231287 2.527106 1.496834 3.057998 5.698416 3.841966 3.052064 4.450223 5.096585 0.000000 3.832666 3.903185 5.132465 3.835758 3.027987 2.069504 3.328428 5.989824 3.470277 2.215383 4.437557 5.153814 0.990236 0.000000 4.264861 4.301003 4.341707 5.488352 3.315437 3.850355 2.336650 3.583098 3.877855 4.422204 0.962625 1.575546 4.963345 4.959892 0.000000 3.438379 3.880354 4.729450 2.911907 2.968928 2.031560 3.678219 6.010294 4.176539 3.572439 5.163537 5.703108 0.963385 1.575265 5.759204 0.000000 3.777588 2.820235 4.679200 4.654734 3.536981 3.517297 3.092661 4.491801 0.969810 1.720893 2.884227 3.307003 3.985674 3.445949 3.623970 4.476180 0.000000 3.711455 2.972248 4.416416 4.773631 3.249335 3.406085 2.572951 4.007986 1.522492 2.267557 1.985767 2.491197 4.120581 3.711510 2.674462 4.743902 0.970557 0.000000 3.478259 3.357030 2.755822 4.794709 3.759110 4.708775 3.237525 0.974365 3.974902 5.775921 2.660350 1.686841 6.130062 6.306181 3.171316 6.547374 4.374731 3.774959 0.000000 3.884961 3.453989 3.241925 5.156303 4.393435 5.285058 3.909336 1.545488 3.976219 5.969559 3.261548 2.315017 6.637784 6.727691 3.839507 6.996248 4.419630 3.947322 0.962422 0.000000 4.726385 4.310593 5.985480 5.010441 4.025896 3.303071 3.967824 6.436417 3.101560 0.987447 4.486952 5.251074 2.655697 1.686609 4.982190 3.164884 2.693174 3.150778 6.536759 6.806377 0.000000 5.536797 5.000915 6.824169 5.736712 4.949246 4.211851 4.904610 7.258183 3.674938 1.575285 5.336121 6.078458 3.423243 2.434884 5.823798 3.782936 3.226146 3.818157 7.334784 7.527788 0.960332 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7826,-1.2247,-.2478;-.5297,-.341,-1.3175;-2.1527,-1.2191,.0401;-.2611,-2.4723,-.4688;-.0692,-.6746,1.0008;.9383,-.8962,1.0122;-.2349,.2893,1.1687;-2.9718,.4131,-.0254;.617,1.1839,-1.4283;2.6722,1.3581,-.5855;-.7105,1.9197,1.1525;-1.6242,1.8709,.7654;2.3861,-1.2694,.9407;2.9154,-.5551,.5046;-.7746,2.4148,1.9756;2.4852,-2.0676,.4104;1.1241,1.9303,-1.0729;.5931,2.2218,-.3146;-3.069,1.3799,.0464;-3.2828,1.6894,-.8395;3.4449,.888,-.1893;4.2209,1.1001,-.7139; 1.0054428 0.6779784 0.5006015 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= 292 RedAO= T EigKep= 1.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551653110624 -783.551653111 1 7.811782221102e+02 -3.224323151366e+03 9.770522899409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D+01 1.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D+00 1.98D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D-02 2.25D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.11D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.30D-07 2.97D-05. 48 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.35D-10 1.07D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.24D-13 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.337 -2.002 67.504 0.287 -0.161 57.825 80.857 -1.643 79.515 -0.267 0.572 72.731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3419.600S Fri Sep 30 01:49:10 2022 -24.65625 -24.65426 -24.64560 -19.18506 -19.17083 -19.15810 -19.15352 -19.13841 -19.13557 -6.87563 -1.21203 -1.16951 -1.16635 -1.08506 -1.06120 -1.04451 -1.04267 -1.03085 -1.01766 -0.61262 -0.59965 -0.58466 -0.57217 -0.56858 -0.55275 -0.55252 -0.53068 -0.51421 -0.50518 -0.47121 -0.44785 -0.44231 -0.42487 -0.41976 -0.41364 -0.40962 -0.40504 -0.39470 -0.38771 -0.37816 -0.37513 -0.36819 -0.35311 -0.35115 -0.33572 -0.33192 -0.02191 0.00218 0.02045 0.03094 0.04926 0.05696 0.07260 0.08726 0.09173 0.10177 0.11572 0.12292 0.13267 0.13680 0.14360 0.15026 0.15386 0.16144 0.16502 0.17554 0.18171 0.19388 0.20274 0.20316 0.21177 0.21751 0.22127 0.22634 0.24052 0.24702 0.25381 0.25836 0.26079 0.26453 0.26832 0.27781 0.27881 0.28715 0.29736 0.30690 0.31157 0.32860 0.33191 0.34584 0.34924 0.35406 0.37315 0.38057 0.38315 0.41701 0.41942 0.44796 0.47520 0.47690 0.48957 0.49805 0.50091 0.51082 0.51451 0.53329 0.53957 0.54821 0.55238 0.55488 0.57692 0.58287 0.59309 0.61399 0.63406 0.64721 0.67484 0.76361 0.89046 0.90635 0.92418 0.93417 0.94973 0.96937 0.97829 0.99470 1.00197 1.01145 1.02050 1.02652 1.03665 1.05594 1.06023 1.07076 1.08959 1.10027 1.13425 1.14254 1.20581 1.22482 1.23339 1.26504 1.27477 1.29196 1.29568 1.31183 1.31751 1.33467 1.35176 1.36053 1.37197 1.37389 1.38157 1.38949 1.39807 1.40810 1.41556 1.42568 1.43606 1.45460 1.47436 1.48914 1.49268 1.52062 1.53548 1.56241 1.57003 1.60191 1.60652 1.62630 1.65721 1.67627 1.68549 1.69709 1.73189 1.76881 1.78627 1.81491 1.86893 1.93649 1.95372 1.99282 2.00307 2.00870 2.01960 2.06167 2.08722 2.16226 2.20371 2.21739 2.26005 2.26604 2.28605 2.30269 2.32791 2.35763 2.38038 2.40608 2.44577 2.51286 2.52334 2.56336 2.60287 2.65707 2.66477 2.70063 2.74196 2.76291 2.81841 2.84701 3.04432 3.08351 3.08977 3.10010 3.11153 3.11705 3.14314 3.15656 3.18163 3.19515 3.21773 3.25201 3.27623 3.28321 3.28635 3.29727 3.36261 3.41979 3.63033 3.65104 3.66943 3.70685 3.73527 3.75628 3.77051 3.79401 3.79976 3.81383 3.82886 3.83434 3.86161 3.87412 3.88321 3.89503 3.89787 3.90163 3.91291 3.96091 3.98176 4.07623 4.24977 4.26443 4.38524 4.63578 4.65260 4.93765 4.96651 4.97599 4.99250 5.01293 5.06508 5.31594 5.34717 5.36345 5.39986 5.44181 5.47317 5.60382 5.62942 5.63354 5.64609 5.66331 5.75823 6.31079 6.32511 6.35997 6.39878 6.41870 6.45104 6.47334 6.63102 6.64610 14.54765 49.84959 49.86010 49.86983 49.90116 49.91158 49.93750 66.81976 66.83550 66.84734 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 B F F F O H H H H H O H O H H H O H O H O H 0.928863 -0.405055 -0.355668 -0.342988 -0.894976 0.581395 0.487640 0.296942 0.261214 0.394346 -0.770962 0.423349 -0.692743 0.441528 0.305682 0.283380 -0.534391 0.309935 -0.574946 0.269548 -0.709068 0.296977 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.928863 -0.405055 -0.355668 -0.342988 0.174059 -0.041932 0.032165 0.036758 -0.008457 -0.017745 0.00000 5.02945834e-01 1.34758582e+00 1.61121693e-01 7.33368411e+01 -2.00242440e+00 6.75041208e+01 2.87010408e-01 -1.61214313e-01 5.78250835e+01 -5.1246 -0.0008 -0.0007 0.0010 3.1240 6.0963 36.7126 40.2719 48.0384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6984 40.2654 48.0372 60.6128 63.0414 93.4278 97.6371 139.2661 168.3306 182.3102 187.3229 217.8319 236.3032 249.4388 276.0549 291.8492 303.2916 331.6973 364.4524 375.0014 392.8979 401.2290 449.2314 474.7570 489.0887 497.7906 502.7089 522.8108 548.8002 566.9567 656.2165 692.8955 728.1162 822.8586 883.1425 904.2052 956.2276 995.1303 1047.9017 1108.1432 1154.4146 1331.7354 1636.5307 1640.0778 1663.7970 1666.7769 1698.3899 1758.8328 2603.8443 3226.5555 3306.7605 3335.3102 3396.8881 3654.1967 3709.4113 3763.7758 3859.3946 3871.1651 3878.5888 3900.0653 5.6893 6.5776 5.7743 5.3698 6.0841 7.2807 7.6644 6.8617 3.0157 2.9637 1.9639 6.2521 6.7702 1.1184 5.4962 5.3868 5.7819 1.7959 1.6275 1.4915 1.8986 1.6641 1.1702 1.3103 5.2792 1.6729 3.5834 1.3630 1.2689 1.3176 1.1071 1.1163 9.5444 1.0645 1.6195 2.2844 1.0823 1.1832 2.8757 2.5010 1.3741 1.4683 1.0808 1.0757 1.0706 1.0729 1.0760 1.0608 1.0902 1.0682 1.0644 1.0687 1.0635 1.0576 1.0476 1.0795 1.0668 1.0664 1.0705 1.0675 0.0045 0.0063 0.0079 0.0116 0.0142 0.0374 0.0430 0.0784 0.0503 0.0580 0.0406 0.1748 0.2227 0.0410 0.2468 0.2703 0.3134 0.1164 0.1274 0.1236 0.1727 0.1578 0.1391 0.1740 0.7440 0.2442 0.5335 0.2195 0.2252 0.2495 0.2809 0.3158 2.9813 0.4247 0.7442 1.1004 0.5831 0.6904 1.8605 1.8095 1.0789 1.5343 1.7055 1.7047 1.7462 1.7562 1.8286 1.9335 4.3550 6.5520 6.8576 7.0044 7.2304 8.3203 8.4930 9.0103 9.3618 9.4158 9.4880 9.5667 0.6664 2.1253 4.3868 8.1678 7.2690 1.5432 1.0237 0.9170 37.8277 48.4458 48.0446 18.0477 38.4554 91.8447 1.7000 38.1113 39.9081 30.3021 50.5235 141.1809 70.0188 13.3576 61.9341 58.6008 13.6168 58.3791 4.4723 138.1125 66.5174 52.7176 227.9922 168.9882 30.7351 22.5488 291.6393 152.4102 57.7622 139.3956 371.3754 178.7821 426.2980 198.1538 99.5526 77.5844 19.7714 18.7349 81.3952 62.2244 2344.4758 833.3650 706.4706 1369.3126 896.6265 373.9819 225.0859 317.1064 91.3633 81.4029 98.4362 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0.000002903 0.000000806 0.000000267 -0.000004905 -0.000002862 0.000001255 0.000000354 -0.000001775 0.000004621 -0.000003075 -0.000001517 0.000007932 -0.000000335 -0.000000040 -0.000003001 0.000007328 -0.000013293 -0.000013408 -0.000001536 -0.000002063 0.000005211 0.000000437 -0.000001975 0.000017436 -0.000008022 0.000004264 -0.000003314 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 682.5631925506 22 22 22 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) -0.0222063459 0.000000 1.410391 0.000000 1.400041 2.290882 0.000000 1.370146 2.309766 2.325405 0.000000 1.539626 2.387088 2.358026 2.329843 0.000000 2.157959 2.809077 3.256312 2.472994 1.031716 0.000000 2.144442 2.581780 2.688351 3.210694 0.992378 1.675248 0.000000 2.743093 2.863931 1.827358 3.983709 3.265164 4.252081 2.988684 0.000000 3.025503 1.911165 3.949898 3.880655 3.134599 3.222729 2.875814 3.929651 0.000000 4.326679 3.697976 5.505699 4.825944 3.763494 3.262030 3.559558 5.749946 2.228090 0.000000 3.442792 3.353249 3.628923 4.703157 2.676659 3.266139 1.698370 2.961554 2.994039 3.844327 0.000000 3.364092 3.229317 3.217620 4.716359 2.992140 3.779474 2.143423 2.136931 3.210462 4.532867 0.993546 0.000000 3.384536 3.803127 4.627579 3.231287 2.527106 1.496834 3.057998 5.698416 3.841966 3.052064 4.450223 5.096585 0.000000 3.832666 3.903185 5.132465 3.835758 3.027987 2.069504 3.328428 5.989824 3.470277 2.215383 4.437557 5.153814 0.990236 0.000000 4.264861 4.301003 4.341707 5.488352 3.315437 3.850355 2.336650 3.583098 3.877855 4.422204 0.962625 1.575546 4.963345 4.959892 0.000000 3.438379 3.880354 4.729450 2.911907 2.968928 2.031560 3.678219 6.010294 4.176539 3.572439 5.163537 5.703108 0.963385 1.575265 5.759204 0.000000 3.777588 2.820235 4.679200 4.654734 3.536981 3.517297 3.092661 4.491801 0.969810 1.720893 2.884227 3.307003 3.985674 3.445949 3.623970 4.476180 0.000000 3.711455 2.972248 4.416416 4.773631 3.249335 3.406085 2.572951 4.007986 1.522492 2.267557 1.985767 2.491197 4.120581 3.711510 2.674462 4.743902 0.970557 0.000000 3.478259 3.357030 2.755822 4.794709 3.759110 4.708775 3.237525 0.974365 3.974902 5.775921 2.660350 1.686841 6.130062 6.306181 3.171316 6.547374 4.374731 3.774959 0.000000 3.884961 3.453989 3.241925 5.156303 4.393435 5.285058 3.909336 1.545488 3.976219 5.969559 3.261548 2.315017 6.637784 6.727691 3.839507 6.996248 4.419630 3.947322 0.962422 0.000000 4.726385 4.310593 5.985480 5.010441 4.025896 3.303071 3.967824 6.436417 3.101560 0.987447 4.486952 5.251074 2.655697 1.686609 4.982190 3.164884 2.693174 3.150778 6.536759 6.806377 0.000000 5.536797 5.000915 6.824169 5.736712 4.949246 4.211851 4.904610 7.258183 3.674938 1.575285 5.336121 6.078458 3.423243 2.434884 5.823798 3.782936 3.226146 3.818157 7.334784 7.527788 0.960332 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7826,-1.2247,-.2478;-.5297,-.341,-1.3175;-2.1527,-1.2191,.0401;-.2611,-2.4723,-.4688;-.0692,-.6746,1.0008;.9383,-.8962,1.0122;-.2349,.2893,1.1687;-2.9718,.4131,-.0254;.617,1.1839,-1.4283;2.6722,1.3581,-.5855;-.7105,1.9197,1.1525;-1.6242,1.8709,.7654;2.3861,-1.2694,.9407;2.9154,-.5551,.5046;-.7746,2.4148,1.9756;2.4852,-2.0676,.4104;1.1241,1.9303,-1.0729;.5931,2.2218,-.3146;-3.069,1.3799,.0464;-3.2828,1.6894,-.8395;3.4449,.888,-.1893;4.2209,1.1001,-.7139; 1.0054428 0.6779784 0.5006015 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= 292 RedAO= T EigKep= 1.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551653110614 -783.551653111 1 7.811782190123e+02 -3.224323149972e+03 9.770522916440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT58S Fri Sep 30 01:49:19 2022 -24.65625 -24.65426 -24.64560 -19.18506 -19.17083 -19.15810 -19.15352 -19.13841 -19.13557 -6.87563 -1.21203 -1.16951 -1.16635 -1.08506 -1.06120 -1.04451 -1.04267 -1.03085 -1.01766 -0.61262 -0.59965 -0.58466 -0.57217 -0.56858 -0.55275 -0.55252 -0.53068 -0.51421 -0.50518 -0.47121 -0.44785 -0.44231 -0.42487 -0.41976 -0.41364 -0.40962 -0.40504 -0.39470 -0.38771 -0.37816 -0.37513 -0.36819 -0.35311 -0.35115 -0.33572 -0.33192 -0.02191 0.00218 0.02045 0.03094 0.04926 0.05696 0.07260 0.08726 0.09173 0.10177 0.11572 0.12292 0.13267 0.13680 0.14360 0.15026 0.15386 0.16144 0.16502 0.17554 0.18171 0.19388 0.20274 0.20316 0.21177 0.21751 0.22127 0.22634 0.24052 0.24702 0.25381 0.25836 0.26079 0.26453 0.26832 0.27781 0.27881 0.28715 0.29736 0.30690 0.31157 0.32860 0.33191 0.34584 0.34924 0.35406 0.37315 0.38057 0.38315 0.41701 0.41942 0.44796 0.47520 0.47690 0.48957 0.49805 0.50091 0.51082 0.51451 0.53329 0.53957 0.54821 0.55238 0.55488 0.57692 0.58287 0.59309 0.61399 0.63406 0.64721 0.67484 0.76361 0.89046 0.90635 0.92418 0.93417 0.94973 0.96937 0.97829 0.99470 1.00197 1.01145 1.02050 1.02652 1.03665 1.05594 1.06023 1.07076 1.08959 1.10027 1.13425 1.14254 1.20581 1.22482 1.23339 1.26504 1.27477 1.29196 1.29568 1.31183 1.31751 1.33467 1.35176 1.36053 1.37197 1.37389 1.38157 1.38949 1.39807 1.40810 1.41556 1.42568 1.43606 1.45460 1.47436 1.48914 1.49268 1.52062 1.53548 1.56241 1.57003 1.60191 1.60652 1.62630 1.65721 1.67627 1.68549 1.69709 1.73189 1.76881 1.78627 1.81491 1.86893 1.93649 1.95372 1.99282 2.00307 2.00870 2.01960 2.06167 2.08722 2.16226 2.20371 2.21739 2.26005 2.26604 2.28605 2.30269 2.32791 2.35763 2.38038 2.40608 2.44577 2.51286 2.52334 2.56336 2.60287 2.65707 2.66476 2.70063 2.74196 2.76291 2.81841 2.84701 3.04432 3.08351 3.08977 3.10010 3.11153 3.11705 3.14314 3.15656 3.18163 3.19515 3.21773 3.25201 3.27623 3.28321 3.28635 3.29727 3.36261 3.41979 3.63033 3.65104 3.66943 3.70685 3.73527 3.75628 3.77051 3.79401 3.79976 3.81383 3.82886 3.83434 3.86161 3.87412 3.88321 3.89503 3.89787 3.90163 3.91291 3.96091 3.98176 4.07623 4.24977 4.26443 4.38524 4.63578 4.65260 4.93765 4.96651 4.97599 4.99250 5.01293 5.06508 5.31594 5.34717 5.36345 5.39986 5.44181 5.47317 5.60382 5.62942 5.63354 5.64609 5.66331 5.75823 6.31079 6.32511 6.35997 6.39878 6.41870 6.45104 6.47334 6.63102 6.64610 14.54765 49.84959 49.86010 49.86983 49.90117 49.91158 49.93750 66.81976 66.83550 66.84734 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 B F F F O H H H H H O H O H H H O H O H O H 0.928863 -0.405054 -0.355668 -0.342988 -0.894976 0.581395 0.487640 0.296942 0.261214 0.394345 -0.770962 0.423349 -0.692743 0.441528 0.305682 0.283380 -0.534391 0.309935 -0.574946 0.269548 -0.709067 0.296977 0.00000 1.2784 3.4252 0.4095 3.6789 -52.8673 -62.2460 -60.0944 -8.4390 -2.4283 3.3456 5.5353 -3.8434 -1.6919 -8.4390 -2.4283 3.3456 41.4529 11.0981 5.1587 2.6798 6.8151 -44.8559 -12.3965 14.3821 14.0371 4.8097 -1191.1615 -841.4824 -283.7519 22.3619 -42.4665 -62.1748 39.2573 -13.2009 41.5018 -342.0100 -274.6526 -172.8108 -38.9993 3.3015 -10.2485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5516531 RMSD=8.531e-10 Dipole=-1.4272496,-0.0922101,-0.2221669 Quadrupole=-6.3513151,3.3994178,2.9518973,-1.2345365,2.202724,-5.0471137 PG=C01 [X(B1F3H12O6)] 0 1.3625783071 0.3968663796 0.1488213757 0 0.3902042511 0.9433726905 1.0119673143 0 1.8701341344 1.4100885718 -0.673299762 0 2.3219585212 -0.3091180533 0.8259298967 0 0.6604948582 -0.6112590256 -0.7791928368 0 0.5018029581 -1.5242575173 -0.3256649447 0 -0.1669874022 -0.2626607417 -1.2017644931 0 0.6453132149 2.6117775766 -1.3017843798 0 -1.4503936959 0.4918508393 1.2587006962 0 -2.3117834252 -1.5619400246 1.3245318234 0 -1.5119900007 0.628818104 -1.7315695554 0 -1.1563710368 1.5562214113 -1.7558855291 0 0.3199136429 -2.8120099844 0.4153624213 0 -0.5604551039 -2.8395273335 0.8678669893 0 -1.9043196984 0.4501559253 -2.5922695207 0 0.997443307 -2.8882518059 1.0959876443 0 -2.3092334727 0.1270044078 0.9944809502 0 -2.3462491937 0.3074506203 0.0415644296 0 -0.2149480703 2.9484625352 -1.6115911528 0 -0.4738357804 3.6283883117 -0.9815642378 0 -2.1330871745 -2.5306459284 1.3932926562 0 -2.6405136333 -2.8732893219 2.1331249175 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 682.5631925506 22 22 22 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) -0.0222063459 0.000000 1.410391 0.000000 1.400041 2.290882 0.000000 1.370146 2.309766 2.325405 0.000000 1.539626 2.387088 2.358026 2.329843 0.000000 2.157959 2.809077 3.256312 2.472994 1.031716 0.000000 2.144442 2.581780 2.688351 3.210694 0.992378 1.675248 0.000000 2.743093 2.863931 1.827358 3.983709 3.265164 4.252081 2.988684 0.000000 3.025503 1.911165 3.949898 3.880655 3.134599 3.222729 2.875814 3.929651 0.000000 4.326679 3.697976 5.505699 4.825944 3.763494 3.262030 3.559558 5.749946 2.228090 0.000000 3.442792 3.353249 3.628923 4.703157 2.676659 3.266139 1.698370 2.961554 2.994039 3.844327 0.000000 3.364092 3.229317 3.217620 4.716359 2.992140 3.779474 2.143423 2.136931 3.210462 4.532867 0.993546 0.000000 3.384536 3.803127 4.627579 3.231287 2.527106 1.496834 3.057998 5.698416 3.841966 3.052064 4.450223 5.096585 0.000000 3.832666 3.903185 5.132465 3.835758 3.027987 2.069504 3.328428 5.989824 3.470277 2.215383 4.437557 5.153814 0.990236 0.000000 4.264861 4.301003 4.341707 5.488352 3.315437 3.850355 2.336650 3.583098 3.877855 4.422204 0.962625 1.575546 4.963345 4.959892 0.000000 3.438379 3.880354 4.729450 2.911907 2.968928 2.031560 3.678219 6.010294 4.176539 3.572439 5.163537 5.703108 0.963385 1.575265 5.759204 0.000000 3.777588 2.820235 4.679200 4.654734 3.536981 3.517297 3.092661 4.491801 0.969810 1.720893 2.884227 3.307003 3.985674 3.445949 3.623970 4.476180 0.000000 3.711455 2.972248 4.416416 4.773631 3.249335 3.406085 2.572951 4.007986 1.522492 2.267557 1.985767 2.491197 4.120581 3.711510 2.674462 4.743902 0.970557 0.000000 3.478259 3.357030 2.755822 4.794709 3.759110 4.708775 3.237525 0.974365 3.974902 5.775921 2.660350 1.686841 6.130062 6.306181 3.171316 6.547374 4.374731 3.774959 0.000000 3.884961 3.453989 3.241925 5.156303 4.393435 5.285058 3.909336 1.545488 3.976219 5.969559 3.261548 2.315017 6.637784 6.727691 3.839507 6.996248 4.419630 3.947322 0.962422 0.000000 4.726385 4.310593 5.985480 5.010441 4.025896 3.303071 3.967824 6.436417 3.101560 0.987447 4.486952 5.251074 2.655697 1.686609 4.982190 3.164884 2.693174 3.150778 6.536759 6.806377 0.000000 5.536797 5.000915 6.824169 5.736712 4.949246 4.211851 4.904610 7.258183 3.674938 1.575285 5.336121 6.078458 3.423243 2.434884 5.823798 3.782936 3.226146 3.818157 7.334784 7.527788 0.960332 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7826,-1.2247,-.2478;-.5297,-.341,-1.3175;-2.1527,-1.2191,.0401;-.2611,-2.4723,-.4688;-.0692,-.6746,1.0008;.9383,-.8962,1.0122;-.2349,.2893,1.1687;-2.9718,.4131,-.0254;.617,1.1839,-1.4283;2.6722,1.3581,-.5855;-.7105,1.9197,1.1525;-1.6242,1.8709,.7654;2.3861,-1.2694,.9407;2.9154,-.5551,.5046;-.7746,2.4148,1.9756;2.4852,-2.0676,.4104;1.1241,1.9303,-1.0729;.5931,2.2218,-.3146;-3.069,1.3799,.0464;-3.2828,1.6894,-.8395;3.4449,.888,-.1893;4.2209,1.1001,-.7139; 1.0054428 0.6779784 0.5006015 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= 292 RedAO= T EigKep= 1.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551653110614 -783.551653111 1 7.811782190123e+02 -3.224323149972e+03 9.770522916440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. 1 Singlet-A 7.6134 162.85 0.0244 0.000 45 47 -0.16682 46 47 0.67359 -783.271867616 2 Singlet-A 7.7561 159.85 0.0321 0.000 45 47 0.62508 45 48 0.23441 46 47 0.12652 46 48 0.14047 3 Singlet-A 8.0170 154.65 0.0754 0.000 43 47 0.65653 43 48 -0.22074 43 49 -0.10522 4 Singlet-A 8.1545 152.04 0.0391 0.000 42 47 -0.12100 44 47 0.63323 44 48 0.25187 5 Singlet-A 8.3234 148.96 0.0076 0.000 45 47 -0.25206 45 48 0.34760 46 47 -0.14274 46 48 0.49260 46 50 0.10127 6 Singlet-A 8.3604 148.30 0.0408 0.000 42 47 0.62246 42 49 0.13707 44 48 0.12047 45 48 -0.14812 46 48 0.17199 7 Singlet-A 8.4426 146.85 0.0409 0.000 42 47 0.21383 45 47 -0.10641 45 48 0.49212 46 48 -0.41098 8 Singlet-A 8.6751 142.92 0.0282 0.000 40 47 0.12600 41 47 0.27365 44 47 -0.25341 44 48 0.51084 45 50 0.16942 9 Singlet-A 8.8409 140.24 0.0069 0.000 40 47 0.13633 41 47 0.60122 44 47 0.13319 44 48 -0.21602 10 Singlet-A 8.8919 139.44 0.0027 0.000 43 48 -0.17631 43 49 -0.14037 45 49 -0.20111 46 48 0.10503 46 49 0.58250 46 50 -0.14223 11 Singlet-A 8.9059 139.22 0.0011 0.000 40 47 0.34384 41 47 -0.19949 43 47 0.19135 43 48 0.40743 43 49 0.29907 46 49 0.15663 12 Singlet-A 8.9312 138.82 0.0049 0.000 40 47 0.57701 43 47 -0.12057 43 48 -0.25741 43 49 -0.18588 46 49 -0.12876 13 Singlet-A 8.9423 138.65 0.0032 0.000 44 48 -0.23316 45 48 -0.17879 45 49 -0.13973 45 50 0.38052 45 51 0.13709 46 48 -0.10091 46 49 0.18882 46 50 0.36159 46 51 0.10580 14 Singlet-A 9.1328 135.76 0.0099 0.000 39 47 0.26315 45 49 0.33885 45 50 -0.26519 46 49 0.17614 46 50 0.41234 15 Singlet-A 9.1454 135.57 0.0025 0.000 39 47 0.53794 42 48 -0.12258 45 49 -0.35862 46 49 -0.14554 16 Singlet-A 9.1751 135.13 0.0115 0.000 39 47 0.24718 45 49 0.41932 45 50 0.35289 46 49 0.10197 46 50 -0.30404 17 Singlet-A 9.2776 133.64 0.0080 0.000 38 47 0.26669 39 47 -0.10087 42 48 -0.22134 43 48 -0.34821 43 49 0.45814 18 Singlet-A 9.3423 132.71 0.0071 0.000 38 47 0.41212 39 47 -0.16100 42 48 -0.34134 43 48 0.22015 43 49 -0.32514 19 Singlet-A 9.4279 131.51 0.0079 0.000 37 47 0.12437 38 47 0.43171 42 48 0.50284 44 49 -0.13137 20 Singlet-A 9.4690 130.94 0.0015 0.000 41 48 -0.41710 42 49 -0.19012 44 48 0.11051 44 49 0.47334 PT3091.100S Fri Sep 30 01:56:29 2022 -24.65625 -24.65426 -24.64560 -19.18506 -19.17083 -19.15810 -19.15352 -19.13841 -19.13557 -6.87563 -1.21203 -1.16951 -1.16635 -1.08506 -1.06120 -1.04451 -1.04267 -1.03085 -1.01766 -0.61262 -0.59965 -0.58466 -0.57217 -0.56858 -0.55275 -0.55252 -0.53068 -0.51421 -0.50518 -0.47121 -0.44785 -0.44231 -0.42487 -0.41976 -0.41364 -0.40962 -0.40504 -0.39470 -0.38771 -0.37816 -0.37513 -0.36819 -0.35311 -0.35115 -0.33572 -0.33192 -0.02191 0.00218 0.02045 0.03094 0.04926 0.05696 0.07260 0.08726 0.09173 0.10177 0.11572 0.12292 0.13267 0.13680 0.14360 0.15026 0.15386 0.16144 0.16502 0.17554 0.18171 0.19388 0.20274 0.20316 0.21177 0.21751 0.22127 0.22634 0.24052 0.24702 0.25381 0.25836 0.26079 0.26453 0.26832 0.27781 0.27881 0.28715 0.29736 0.30690 0.31157 0.32860 0.33191 0.34584 0.34924 0.35406 0.37315 0.38057 0.38315 0.41701 0.41942 0.44796 0.47520 0.47690 0.48957 0.49805 0.50091 0.51082 0.51451 0.53329 0.53957 0.54821 0.55238 0.55488 0.57692 0.58287 0.59309 0.61399 0.63406 0.64721 0.67484 0.76361 0.89046 0.90635 0.92418 0.93417 0.94973 0.96937 0.97829 0.99470 1.00197 1.01145 1.02050 1.02652 1.03665 1.05594 1.06023 1.07076 1.08959 1.10027 1.13425 1.14254 1.20581 1.22482 1.23339 1.26504 1.27477 1.29196 1.29568 1.31183 1.31751 1.33467 1.35176 1.36053 1.37197 1.37389 1.38157 1.38949 1.39807 1.40810 1.41556 1.42568 1.43606 1.45460 1.47436 1.48914 1.49268 1.52062 1.53548 1.56241 1.57003 1.60191 1.60652 1.62630 1.65721 1.67627 1.68549 1.69709 1.73189 1.76881 1.78627 1.81491 1.86893 1.93649 1.95372 1.99282 2.00307 2.00870 2.01960 2.06167 2.08722 2.16226 2.20371 2.21739 2.26005 2.26604 2.28605 2.30269 2.32791 2.35763 2.38038 2.40608 2.44577 2.51286 2.52334 2.56336 2.60287 2.65707 2.66476 2.70063 2.74196 2.76291 2.81841 2.84701 3.04432 3.08351 3.08977 3.10010 3.11153 3.11705 3.14314 3.15656 3.18163 3.19515 3.21773 3.25201 3.27623 3.28321 3.28635 3.29727 3.36261 3.41979 3.63033 3.65104 3.66943 3.70685 3.73527 3.75628 3.77051 3.79401 3.79976 3.81383 3.82886 3.83434 3.86161 3.87412 3.88321 3.89503 3.89787 3.90163 3.91291 3.96091 3.98176 4.07623 4.24977 4.26443 4.38524 4.63578 4.65260 4.93765 4.96651 4.97599 4.99250 5.01293 5.06508 5.31594 5.34717 5.36345 5.39986 5.44181 5.47317 5.60382 5.62942 5.63354 5.64609 5.66331 5.75823 6.31079 6.32511 6.35997 6.39878 6.41870 6.45104 6.47334 6.63102 6.64610 14.54765 49.84959 49.86010 49.86983 49.90117 49.91158 49.93750 66.81976 66.83550 66.84734 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 B F F F O H H H H H O H O H H H O H O H O H 0.928863 -0.405054 -0.355668 -0.342988 -0.894976 0.581395 0.487640 0.296942 0.261214 0.394345 -0.770962 0.423349 -0.692743 0.441528 0.305682 0.283380 -0.534391 0.309935 -0.574946 0.269548 -0.709067 0.296977 -0.00000 1.2784 3.4252 0.4095 3.6789 -52.8673 -62.2460 -60.0944 -8.4390 -2.4283 3.3456 5.5353 -3.8434 -1.6919 -8.4390 -2.4283 3.3456 41.4529 11.0981 5.1587 2.6798 6.8151 -44.8559 -12.3965 14.3821 14.0371 4.8097 -1191.1615 -841.4824 -283.7519 22.3619 -42.4665 -62.1748 39.2573 -13.2009 41.5018 -342.0100 -274.6526 -172.8108 -38.9993 3.3015 -10.2485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5516531 RMSD=8.531e-10 PG=C01 [X(B1F3H12O6)] 0 1.3625783071 0.3968663796 0.1488213757 0 0.3902042511 0.9433726905 1.0119673143 0 1.8701341344 1.4100885718 -0.673299762 0 2.3219585212 -0.3091180533 0.8259298967 0 0.6604948582 -0.6112590256 -0.7791928368 0 0.5018029581 -1.5242575173 -0.3256649447 0 -0.1669874022 -0.2626607417 -1.2017644931 0 0.6453132149 2.6117775766 -1.3017843798 0 -1.4503936959 0.4918508393 1.2587006962 0 -2.3117834252 -1.5619400246 1.3245318234 0 -1.5119900007 0.628818104 -1.7315695554 0 -1.1563710368 1.5562214113 -1.7558855291 0 0.3199136429 -2.8120099844 0.4153624213 0 -0.5604551039 -2.8395273335 0.8678669893 0 -1.9043196984 0.4501559253 -2.5922695207 0 0.997443307 -2.8882518059 1.0959876443 0 -2.3092334727 0.1270044078 0.9944809502 0 -2.3462491937 0.3074506203 0.0415644296 0 -0.2149480703 2.9484625352 -1.6115911528 0 -0.4738357804 3.6283883117 -0.9815642378 0 -2.1330871745 -2.5306459284 1.3932926562 0 -2.6405136333 -2.8732893219 2.1331249175 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3626,.3969,.1488;.3902,.9434,1.012;1.8701,1.4101,-.6733;2.322,-.3091,.8259;.6605,-.6113,-.7792;.5018,-1.5243,-.3257;-.167,-.2627,-1.2018;.6453,2.6118,-1.3018;-1.4504,.4919,1.2587;-2.3118,-1.5619,1.3245;-1.512,.6288,-1.7316;-1.1564,1.5562,-1.7559;.3199,-2.812,.4154;-.5605,-2.8395,.8679;-1.9043,.4502,-2.5923;.9974,-2.8883,1.096;-2.3092,.127,.9945;-2.3462,.3075,.0416;-.2149,2.9485,-1.6116;-.4738,3.6284,-.9816;-2.1331,-2.5306,1.3933;-2.6405,-2.8733,2.1331; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 682.5631925506 22 22 22 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) -0.0222063459 0.000000 1.410391 0.000000 1.400041 2.290882 0.000000 1.370146 2.309766 2.325405 0.000000 1.539626 2.387088 2.358026 2.329843 0.000000 2.157959 2.809077 3.256312 2.472994 1.031716 0.000000 2.144442 2.581780 2.688351 3.210694 0.992378 1.675248 0.000000 2.743093 2.863931 1.827358 3.983709 3.265164 4.252081 2.988684 0.000000 3.025503 1.911165 3.949898 3.880655 3.134599 3.222729 2.875814 3.929651 0.000000 4.326679 3.697976 5.505699 4.825944 3.763494 3.262030 3.559558 5.749946 2.228090 0.000000 3.442792 3.353249 3.628923 4.703157 2.676659 3.266139 1.698370 2.961554 2.994039 3.844327 0.000000 3.364092 3.229317 3.217620 4.716359 2.992140 3.779474 2.143423 2.136931 3.210462 4.532867 0.993546 0.000000 3.384536 3.803127 4.627579 3.231287 2.527106 1.496834 3.057998 5.698416 3.841966 3.052064 4.450223 5.096585 0.000000 3.832666 3.903185 5.132465 3.835758 3.027987 2.069504 3.328428 5.989824 3.470277 2.215383 4.437557 5.153814 0.990236 0.000000 4.264861 4.301003 4.341707 5.488352 3.315437 3.850355 2.336650 3.583098 3.877855 4.422204 0.962625 1.575546 4.963345 4.959892 0.000000 3.438379 3.880354 4.729450 2.911907 2.968928 2.031560 3.678219 6.010294 4.176539 3.572439 5.163537 5.703108 0.963385 1.575265 5.759204 0.000000 3.777588 2.820235 4.679200 4.654734 3.536981 3.517297 3.092661 4.491801 0.969810 1.720893 2.884227 3.307003 3.985674 3.445949 3.623970 4.476180 0.000000 3.711455 2.972248 4.416416 4.773631 3.249335 3.406085 2.572951 4.007986 1.522492 2.267557 1.985767 2.491197 4.120581 3.711510 2.674462 4.743902 0.970557 0.000000 3.478259 3.357030 2.755822 4.794709 3.759110 4.708775 3.237525 0.974365 3.974902 5.775921 2.660350 1.686841 6.130062 6.306181 3.171316 6.547374 4.374731 3.774959 0.000000 3.884961 3.453989 3.241925 5.156303 4.393435 5.285058 3.909336 1.545488 3.976219 5.969559 3.261548 2.315017 6.637784 6.727691 3.839507 6.996248 4.419630 3.947322 0.962422 0.000000 4.726385 4.310593 5.985480 5.010441 4.025896 3.303071 3.967824 6.436417 3.101560 0.987447 4.486952 5.251074 2.655697 1.686609 4.982190 3.164884 2.693174 3.150778 6.536759 6.806377 0.000000 5.536797 5.000915 6.824169 5.736712 4.949246 4.211851 4.904610 7.258183 3.674938 1.575285 5.336121 6.078458 3.423243 2.434884 5.823798 3.782936 3.226146 3.818157 7.334784 7.527788 0.960332 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7826,-1.2247,-.2478;-.5297,-.341,-1.3175;-2.1527,-1.2191,.0401;-.2611,-2.4723,-.4688;-.0692,-.6746,1.0008;.9383,-.8962,1.0122;-.2349,.2893,1.1687;-2.9718,.4131,-.0254;.617,1.1839,-1.4283;2.6722,1.3581,-.5855;-.7105,1.9197,1.1525;-1.6242,1.8709,.7654;2.3861,-1.2694,.9407;2.9154,-.5551,.5046;-.7746,2.4148,1.9756;2.4852,-2.0676,.4104;1.1241,1.9303,-1.0729;.5931,2.2218,-.3146;-3.069,1.3799,.0464;-3.2828,1.6894,-.8395;3.4449,.888,-.1893;4.2209,1.1001,-.7139; 1.0054428 0.6779784 0.5006015 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= 498 RedAO= T EigKep= 3.82D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556559439092 -783.593350329297 -0.036790890205 -783.593538538089 -0.000188208791 -783.593808110889 -0.000269572800 -783.593823915561 -0.000015804672 -783.593824950250 -0.000001034689 -783.593825019630 -0.000000069380 -783.593825030113 -0.000000010483 -783.593825030181 -0.000000000068 -783.593825030288 -0.000000000107 -783.593825030 10 7.810569758895e+02 -3.224527491210e+03 9.773357040853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1450.700S Fri Sep 30 01:59:46 2022 -24.65367 -24.65058 -24.64302 -19.18136 -19.16863 -19.15640 -19.15242 -19.13723 -19.13428 -6.86392 -1.20693 -1.16535 -1.16174 -1.08107 -1.05823 -1.04195 -1.03978 -1.02833 -1.01521 -0.60856 -0.59497 -0.58148 -0.56977 -0.56547 -0.55024 -0.54920 -0.52704 -0.51013 -0.50139 -0.46924 -0.44641 -0.44073 -0.42232 -0.41798 -0.41186 -0.40840 -0.40366 -0.39328 -0.38628 -0.37654 -0.37352 -0.36667 -0.35215 -0.35036 -0.33518 -0.33134 -0.02157 0.00221 0.01963 0.03028 0.04818 0.05612 0.07187 0.08612 0.09039 0.09990 0.11440 0.12133 0.13197 0.13601 0.14158 0.14928 0.15032 0.16056 0.16257 0.17234 0.17839 0.19141 0.19665 0.20024 0.20846 0.21520 0.21756 0.22371 0.23226 0.23712 0.24673 0.24846 0.25615 0.25979 0.26201 0.26554 0.27182 0.27867 0.29266 0.29988 0.30802 0.31369 0.32133 0.33026 0.34215 0.34482 0.35673 0.36956 0.37819 0.39725 0.40738 0.42136 0.43358 0.43935 0.44914 0.45240 0.46126 0.47576 0.48164 0.48743 0.49586 0.50596 0.51047 0.51295 0.53266 0.54415 0.54985 0.55478 0.56333 0.58604 0.59364 0.60085 0.61146 0.62256 0.63437 0.64814 0.65905 0.67253 0.67696 0.69748 0.71443 0.73261 0.73488 0.75406 0.76632 0.77878 0.79075 0.80150 0.81463 0.81599 0.82395 0.83336 0.84651 0.85727 0.86607 0.88365 0.89897 0.90067 0.91691 0.92672 0.93677 0.94358 0.96536 0.97216 0.98530 0.99168 0.99838 1.00409 1.01979 1.03767 1.04138 1.04606 1.05648 1.07793 1.08253 1.09091 1.10428 1.11324 1.12384 1.12955 1.13494 1.14283 1.16165 1.16536 1.18036 1.18763 1.20271 1.20658 1.21572 1.22898 1.23841 1.25235 1.25530 1.26208 1.27314 1.28751 1.30022 1.31353 1.31573 1.32057 1.33471 1.34361 1.35895 1.36552 1.37491 1.39092 1.39878 1.40289 1.40540 1.41382 1.43294 1.44825 1.45450 1.46876 1.49053 1.49801 1.50776 1.51534 1.53633 1.53980 1.55113 1.55563 1.58146 1.59019 1.61568 1.62980 1.64369 1.64633 1.65717 1.66588 1.67424 1.69008 1.72673 1.74327 1.75378 1.76741 1.78104 1.79446 1.81323 1.85130 1.88292 1.89603 1.94120 1.97062 1.98826 2.03657 2.03970 2.09664 2.11725 2.16059 2.18272 2.19667 2.20566 2.22234 2.24979 2.28350 2.29885 2.32059 2.39248 2.53451 2.56038 2.58143 2.63619 2.68130 2.69950 2.71281 2.72209 2.72845 2.75575 2.76637 2.78864 2.82358 2.83882 2.87312 2.90033 2.92413 3.00595 3.01034 3.07376 3.10444 3.12903 3.17563 3.19451 3.21670 3.24300 3.25805 3.27145 3.29411 3.30916 3.33584 3.34425 3.35491 3.37639 3.37873 3.39922 3.40118 3.41436 3.42477 3.43249 3.43974 3.46142 3.46918 3.48109 3.48634 3.51981 3.55855 3.58076 3.59820 3.64400 3.65913 3.69630 3.76109 3.77550 3.77857 3.79617 3.94481 3.98557 3.99150 4.00655 4.02467 4.04662 4.09441 4.12598 4.13765 4.15579 4.17228 4.18098 4.20814 4.23100 4.27096 4.31188 4.32407 4.33544 4.34779 4.43366 4.59798 4.61249 4.62118 4.62769 4.63934 4.65400 4.67114 4.68886 4.70387 4.70922 4.72623 4.73334 4.75584 4.76573 4.78852 4.80773 4.81894 4.82204 4.83464 4.85245 4.88528 4.92104 4.93049 4.94086 4.95092 4.98198 5.02253 5.05073 5.06494 5.07396 5.08249 5.08784 5.09925 5.10974 5.13313 5.15557 5.16580 5.18325 5.19714 5.21080 5.23023 5.24536 5.25601 5.26860 5.27399 5.28030 5.30312 5.33456 5.34829 5.36299 5.38866 5.40901 5.41962 5.43179 5.45147 5.45637 5.46670 5.48291 5.50042 5.51291 5.53151 5.54329 5.56474 5.57230 5.58803 5.60919 5.62534 5.67106 5.67310 5.70842 5.72862 5.74417 5.74758 5.77122 5.80586 5.81315 5.83395 5.85430 5.90371 6.08199 6.40010 6.45402 6.49019 6.50051 6.53071 6.59840 6.64886 6.64993 6.65345 6.66126 6.66848 6.73042 6.74175 6.75499 6.78237 6.78730 6.87221 6.90012 6.91340 6.92102 6.94092 6.94460 6.96175 6.97520 7.01889 7.02637 7.02872 7.04566 7.05810 7.07731 7.09479 7.16158 7.18739 7.24387 7.32945 7.35738 7.44468 7.47273 7.48999 7.63332 7.99584 8.03407 14.33602 14.34097 14.36431 14.36993 14.37870 14.39450 14.40600 14.41010 14.41885 14.42292 14.42766 14.43309 14.44647 14.45200 14.46413 14.46739 14.49139 14.57829 14.64325 14.64785 14.65818 14.67030 14.67561 14.79361 14.94289 15.01555 15.01707 15.05239 15.05471 15.09072 16.02569 19.32906 19.34271 19.36005 19.37242 19.38557 19.40050 19.40670 19.42377 19.44473 19.47461 19.52173 19.55302 19.58758 19.60954 19.62956 49.98211 49.99344 50.00544 50.01408 50.03447 50.07998 66.99213 67.06871 67.08463 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 B F F F O H H H H H O H O H H H O H O H O H 1.104082 -0.458687 -0.370502 -0.345305 -0.994265 0.632281 0.485435 0.321268 0.289008 0.443923 -0.745972 0.475993 -0.703494 0.456687 0.260894 0.246614 -0.600993 0.303171 -0.574968 0.228885 -0.694151 0.240097 -0.00000 1.2601 3.3802 0.5392 3.6476 -52.4461 -61.6043 -59.5385 -8.2063 -2.2137 3.1892 5.4168 -3.7413 -1.6755 -8.2063 -2.2137 3.1892 40.1655 10.9469 5.0648 2.2614 7.2216 -42.1815 -11.7537 13.9681 13.7398 4.2854 -1186.8558 -836.7977 -281.7947 20.8123 -40.6277 -60.3294 37.9635 -12.0035 40.0354 -339.5508 -272.5393 -171.2785 -37.4887 2.9362 -10.1956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.593825 RMSD=3.290e-09 Dipole=-1.4053899,-0.115041,-0.2665273 Quadrupole=-6.1749129,3.4162253,2.7586876,-1.1993409,2.1376984,-4.8575633 PG=C01 [X(B1F3H12O6)] 0 1.3625783071 0.3968663796 0.1488213757 0 0.3902042511 0.9433726905 1.0119673143 0 1.8701341344 1.4100885718 -0.673299762 0 2.3219585212 -0.3091180533 0.8259298967 0 0.6604948582 -0.6112590256 -0.7791928368 0 0.5018029581 -1.5242575173 -0.3256649447 0 -0.1669874022 -0.2626607417 -1.2017644931 0 0.6453132149 2.6117775766 -1.3017843798 0 -1.4503936959 0.4918508393 1.2587006962 0 -2.3117834252 -1.5619400246 1.3245318234 0 -1.5119900007 0.628818104 -1.7315695554 0 -1.1563710368 1.5562214113 -1.7558855291 0 0.3199136429 -2.8120099844 0.4153624213 0 -0.5604551039 -2.8395273335 0.8678669893 0 -1.9043196984 0.4501559253 -2.5922695207 0 0.997443307 -2.8882518059 1.0959876443 0 -2.3092334727 0.1270044078 0.9944809502 0 -2.3462491937 0.3074506203 0.0415644296 0 -0.2149480703 2.9484625352 -1.6115911528 0 -0.4738357804 3.6283883117 -0.9815642378 0 -2.1330871745 -2.5306459284 1.3932926562 0 -2.6405136333 -2.8732893219 2.1331249175