Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-BF3 CONF14 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:-.019,.8668,-.1322;.972,1.2836,.7456;-1.2442,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212268/Gau-18520.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212268/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF14/ #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 CONF14 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 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3879 1.4023 1.3847 1.5088 1.0592 1.0169 1.4093 1.538 0.9637 0.9649 0.9602 0.986 0.9595 1.7263 0.9796 0.9811 1.8114 1.8064 0.9611 0.9592 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 109.6101 111.9322 107.8796 110.0715 109.7725 107.5134 116.7807 114.9744 112.1337 103.9975 114.273 106.3718 102.759 103.9136 105.6595 158.4998 160.0085 100.2405 103.6802 106.2515 98.5549 105.3839 113.1384 107.7606 104.1757 102.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 174.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0159 165.9634 177.8969 181.5012 177.1246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 20 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 21 21 8 20 8 10 22 10 47.6833 -177.8377 -71.7041 62.775 168.5697 -56.9513 0.7006 115.2256 136.1327 -109.3423 -74.167 34.8553 149.2432 -101.7345 35.7773 -70.0913 -82.1242 172.0073 22.5753 -86.059 -25.5297 82.273 13.7356 -97.1205 110.8561 -71.6862 37.6809 -109.3671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 679.8397905039 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= 2.25D-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) 0.00056 0.00121 0.00183 0.00431 0.00470 0.00714 0.00849 0.01381 0.01803 0.02168 0.02317 0.02917 0.03340 0.03552 0.03616 0.04241 0.04379 0.05175 0.05596 0.05690 0.05741 0.06332 0.06763 0.07441 0.08117 0.08773 0.11004 0.11750 0.12261 0.12316 0.12858 0.13684 0.14243 0.15886 0.15955 0.16503 0.17983 0.22256 0.24935 0.25420 0.27469 0.31479 0.36497 0.40415 0.43705 0.45273 0.47265 0.50149 0.51388 0.53770 0.54519 0.54688 0.55264 0.55412 0.55662 0.56273 0.58218 0.71722 1.26223 1.99237 -3.01506738e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63770 2.67299 2.63684 2.84950 1.98590 1.90675 2.73914 2.99530 1.83459 1.83680 1.81705 1.86413 1.81763 3.28403 1.85161 1.85389 3.41932 3.41668 1.81861 1.81666 1.83574 1.92377 1.96070 1.87580 1.91173 1.90612 1.88436 1.99591 1.99917 1.95477 1.85215 2.09000 1.86919 1.83875 1.84405 1.84395 2.73293 2.75518 1.74851 1.84566 2.07391 1.74988 1.86210 2.25375 2.16791 1.85790 1.77170 3.05480 3.03981 2.85357 3.08988 3.18364 3.08653 1.00727 -2.98592 -1.07965 1.21035 3.12610 -0.86709 0.09766 2.19783 2.37876 -1.80426 -1.06592 0.86294 2.91268 -1.44164 0.29467 -1.64193 -1.89326 2.45333 0.56239 -1.38477 -0.30977 1.63365 -0.16449 -2.28628 2.12179 -2.10090 -0.02040 -2.08050 0.00000 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00010 0.00000 -0.00005 -0.00002 0.00001 0.00014 -0.00007 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00009 0.00002 0.00001 0.00005 -0.00013 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00007 -0.00004 -0.00003 0.00036 0.00005 -0.00001 0.00006 0.00004 -0.00006 -0.00001 0.00002 -0.00004 -0.00032 -0.00002 0.00003 0.00003 0.00031 0.00003 0.00007 -0.00001 -0.00008 0.00001 -0.00001 0.00021 0.00015 0.00002 -0.00001 0.00004 0.00001 0.00007 0.00005 -0.00008 0.00022 -0.00021 0.00009 -0.00027 -0.00021 -0.00030 -0.00024 0.00022 0.00037 -0.00028 -0.00012 -0.00024 -0.00032 0.00022 0.00025 0.00051 0.00046 0.00005 -0.00051 -0.00021 -0.00030 -0.00002 -0.00012 0.00005 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00002 0.00000 0.00013 -0.00022 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00003 0.00005 -0.00005 0.00007 0.00009 0.00000 -0.00001 -0.00002 0.00003 -0.00009 0.00006 0.00002 0.00007 -0.00008 -0.00004 0.00002 -0.00006 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00005 -0.00009 0.00005 -0.00012 0.00002 0.00018 -0.00003 0.00014 -0.00007 0.00010 -0.00021 -0.00017 -0.00004 -0.00001 0.00015 0.00015 -0.00001 -0.00001 0.00000 0.00002 0.00006 0.00008 -0.00001 -0.00005 0.00005 -0.00002 -0.00005 -0.00003 -0.00003 -0.00012 -0.00008 -0.00004 -0.00007 -0.00001 0.00005 -0.00005 -0.00003 0.00000 0.00010 -0.00008 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00017 -0.00036 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00004 0.00015 -0.00003 -0.00004 0.00035 0.00008 -0.00011 0.00012 0.00006 0.00002 -0.00008 -0.00003 -0.00002 -0.00038 -0.00005 0.00003 0.00005 0.00035 0.00002 0.00011 0.00000 -0.00007 -0.00005 -0.00010 0.00026 0.00002 0.00003 0.00018 0.00001 0.00015 0.00001 0.00015 -0.00029 0.00005 -0.00025 0.00008 -0.00012 -0.00006 -0.00031 -0.00025 0.00022 0.00039 -0.00022 -0.00004 -0.00025 -0.00037 0.00027 0.00022 0.00045 0.00043 0.00002 -0.00062 -0.00029 -0.00033 2.63763 2.67297 2.63688 2.84945 1.98586 1.90676 2.73924 2.99521 1.83458 1.83679 1.81705 1.86413 1.81761 3.28401 1.85161 1.85390 3.41949 3.41633 1.81861 1.81665 1.83574 1.92377 1.96067 1.87584 1.91174 1.90614 1.88434 1.99594 1.99933 1.95473 1.85211 2.09035 1.86927 1.83864 1.84417 1.84401 2.73294 2.75509 1.74848 1.84564 2.07353 1.74983 1.86213 2.25379 2.16826 1.85792 1.77180 3.05480 3.03974 2.85353 3.08978 3.18390 3.08656 1.00730 -2.98574 -1.07964 1.21050 3.12610 -0.86694 0.09737 2.19787 2.37851 -1.80417 -1.06604 0.86288 2.91237 -1.44190 0.29489 -1.64153 -1.89348 2.45329 0.56214 -1.38514 -0.30950 1.63387 -0.16404 -2.28585 2.12181 -2.10153 -0.02069 -2.08083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001752 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.507260e-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 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3958 1.4145 1.3954 1.5079 1.0509 1.009 1.4495 1.585 0.9708 0.972 0.9615 0.9865 0.9618 1.7378 0.9798 0.981 1.8094 1.808 0.9624 0.9613 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 110.2242 112.3399 107.4757 109.5343 109.2126 107.966 114.3571 114.5441 111.9998 106.1204 119.7482 107.0966 105.3524 105.6563 105.6503 156.5851 157.8599 100.182 105.7485 118.8263 100.2608 106.6905 129.1303 124.2121 106.4499 101.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 12 6 7 13 11 17 13 11 8 9 1 8 9 -1 -1 -1 -2 -2 175.0271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1683 163.4977 177.037 182.4089 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 20 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 19 19 19 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 21 21 8 20 8 10 22 57.7122 -171.0804 -61.8594 69.348 179.1121 -49.6806 5.5953 125.9263 136.2927 -103.3763 -61.0724 49.443 166.8844 -82.6001 16.8832 -94.0754 -108.476 140.5654 32.2228 -79.3415 -17.7488 93.601 -9.4246 -130.9941 121.5695 -120.373 -1.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220104127 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:-.019,.8668,-.1322;.9721,1.2836,.7456;-1.2441,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; 0.000000 1.387941 0.000000 1.402306 2.280194 0.000000 1.384731 2.297732 2.284026 0.000000 1.508843 2.342839 2.382142 2.334860 0.000000 2.199721 2.603076 2.811781 3.295358 1.059219 0.000000 2.146214 3.258510 2.701587 2.609853 1.016871 1.722672 0.000000 3.205276 2.166241 4.186307 4.066603 3.187309 2.887561 4.183143 0.000000 2.894086 4.151867 2.864178 2.106067 3.445050 4.407431 3.068058 6.000043 0.000000 3.659386 3.121007 3.282374 4.973030 4.052047 3.520020 4.786915 3.585489 6.126886 0.000000 3.402771 4.675104 3.603239 3.478702 2.551363 3.146114 1.538024 5.715984 2.946585 6.031068 0.000000 3.325344 4.694568 3.325457 3.177155 2.913561 3.659530 2.017740 6.062621 2.122103 6.148209 0.985980 0.000000 3.373824 3.356530 3.755698 4.600875 2.465034 1.409266 3.045907 2.930405 5.747497 3.143879 4.305788 4.896424 0.000000 3.568392 3.198508 4.177599 4.742805 2.815761 1.885564 3.578547 2.174681 6.181555 3.237337 4.965442 5.540124 0.979574 0.000000 4.010455 5.230722 4.415530 3.862981 3.086349 3.719048 2.121177 6.114918 3.335851 6.843043 0.959478 1.557582 4.878237 5.451825 0.000000 3.399728 3.310890 3.453041 4.744295 2.852794 1.900903 3.448477 3.196991 5.812565 2.289825 4.668908 5.121001 0.981068 1.562325 5.372454 0.000000 3.467917 4.803016 3.170876 2.945284 3.792271 4.660108 3.216141 6.607458 0.964850 6.398955 2.692706 1.726311 5.940086 6.502320 3.142568 5.971669 0.000000 3.402334 4.680700 2.724336 3.168584 3.889918 4.632537 3.428364 6.584966 1.514367 5.872670 3.091563 2.198306 5.798820 6.406446 3.742579 5.674967 0.961114 0.000000 3.939664 3.041432 4.863631 4.863201 3.611608 3.082584 4.546777 0.963699 6.713308 3.875724 6.048902 6.521648 2.746378 1.811400 6.412782 3.135327 7.253366 7.238724 0.000000 4.325490 3.547002 5.415285 5.052008 3.842929 3.432288 4.702462 1.529449 6.922517 4.797489 6.144682 6.675430 3.254799 2.359391 6.368312 3.838398 7.492164 7.595763 0.959195 0.000000 3.564779 3.379759 3.029356 4.917237 3.728897 3.135812 4.313673 3.957286 5.821336 0.960192 5.427415 5.581985 2.748907 3.126645 6.277529 1.806416 5.964804 5.418641 4.180725 5.044236 0.000000 2.927930 3.010816 2.147312 4.211437 3.298380 2.956267 3.796291 4.101727 4.944706 1.518100 4.824795 4.847746 3.014537 3.486270 5.709223 2.218582 5.074335 4.490966 4.496451 5.294394 0.964000 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:.3104,.3532,.7673;-.8868,.6516,1.4029;.6798,1.4194,-.0653;1.3233,.0839,1.6723;.0982,-.8906,-.06;-.7655,-.9148,-.6727;.924,-1.2273,-.5486;-2.6872,-.5521,1.4519;3.2045,.3507,.7638;-2.4148,2.1904,-.8417;2.2537,-1.6089,-1.2207;2.8867,-.9226,-.9039;-1.9868,-.8783,-1.3749;-2.6473,-1.034,-.6684;2.6091,-2.4548,-.94;-2.0859,.0647,-1.6269;3.6734,.374,-.0792;3.3603,1.184,-.4911;-3.3483,-1.089,1.0009;-3.2905,-1.9568,1.4056;-1.9034,1.8613,-1.5848;-.9868,1.9647,-1.3047; 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0.000000 1.395812 0.000000 1.414484 2.305233 0.000000 1.395354 2.318600 2.295143 0.000000 1.507892 2.342250 2.382910 2.349201 0.000000 2.164529 2.626633 2.699442 3.293083 1.050892 0.000000 2.134447 3.245624 2.736021 2.566149 1.009010 1.707895 0.000000 3.006020 1.869841 3.669470 4.108689 3.229579 2.907537 4.235437 0.000000 2.786543 4.021155 2.892223 1.870416 3.364451 4.285501 3.004649 5.777127 0.000000 4.296064 4.388805 3.340551 5.544364 4.537237 3.947954 4.985016 4.328421 6.102701 0.000000 3.428177 4.702929 3.695725 3.418345 2.590353 3.167423 1.585042 5.813423 2.933236 5.922496 0.000000 3.391585 4.756403 3.513848 3.099119 2.983063 3.708325 2.086558 6.114913 2.135892 6.070800 0.986455 0.000000 3.350612 3.433898 3.553797 4.628915 2.497302 1.449489 3.061220 2.938258 5.616510 3.417116 4.332632 4.946091 0.000000 3.506989 3.187589 3.859354 4.810673 2.890076 1.952723 3.658070 2.200531 6.056408 3.626891 5.076649 5.642069 0.979830 0.000000 4.144257 5.348049 4.585576 3.972869 3.199726 3.788850 2.224964 6.405220 3.479148 6.826484 0.961850 1.567202 4.940583 5.658269 0.000000 3.458557 3.614076 3.262570 4.796894 2.904769 1.957280 3.399786 3.254539 5.624590 2.479618 4.550519 5.049700 0.981034 1.562408 5.281933 0.000000 3.523673 4.843804 3.438993 2.778117 3.840754 4.694055 3.256539 6.522906 0.971991 6.407497 2.697301 1.737833 5.978583 6.540334 3.190220 5.943991 0.000000 3.845785 5.140398 3.398665 3.277161 4.322305 5.064140 3.804959 6.813093 1.542300 6.140051 3.288592 2.357747 6.228547 6.808949 3.900547 6.041443 0.962369 0.000000 3.775857 2.788086 4.328184 4.957546 3.718921 3.148796 4.687378 0.970823 6.555663 4.345246 6.250342 6.663962 2.736413 1.809426 6.819177 3.097839 7.239367 7.520593 0.000000 4.441702 3.355258 5.156835 5.490994 4.335218 3.838683 5.300889 1.550080 7.186696 5.287506 6.870332 7.314444 3.475567 2.528576 7.350907 3.962760 7.906475 8.256847 0.961336 0.000000 3.683976 3.994241 2.789162 4.933297 3.732796 3.143962 4.096792 4.099107 5.427572 0.961541 4.994510 5.197225 2.741772 3.156279 5.887949 1.808031 5.685848 5.494395 4.167467 5.123059 0.000000 2.918195 3.356440 1.861743 4.088597 3.252708 2.918273 3.622748 3.866934 4.564015 1.548308 4.539880 4.601528 2.968255 3.352193 5.468118 2.216671 4.886421 4.685071 4.160866 5.113791 0.971433 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:.2429,-.8649,.2603;-.8954,-1.6658,.3657;.3184,.0245,1.3576;1.4159,-1.6172,.188;.1208,-.07,-1.0153;-.7426,.5262,-1.0734;.9517,.442,-1.2712;-2.6738,-1.451,-.1706;3.006,-.718,.5894;-2.1479,2.0843,2.2709;2.3194,1.2046,-1.5167;2.9393,.8871,-.8182;-1.9869,1.2692,-1.0437;-2.6925,.5914,-.9894;2.7725,1.1124,-2.3601;-1.998,1.7326,-.1791;3.6489,.0057,.5008;3.6936,.4229,1.3669;-3.4499,-.9828,-.5182;-3.9306,-1.612,-1.0634;-1.5357,2.1011,1.5296;-.8734,1.4122,1.7041; 1.1490211 0.5594430 0.5105545 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= 2.10D-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 -1.21895587e-02 -7.05547053e-01 2.47693822e-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 0.002069004 -0.001005893 -0.002046529 0.009114127 -0.001762418 0.005377010 -0.007088406 -0.003887096 0.004265129 -0.003465338 0.003628085 -0.007377609 -0.000116258 -0.002960541 -0.000839193 -0.001150045 0.002857710 -0.001718417 0.002099361 0.002027466 0.002515182 -0.003616827 0.005290460 -0.000938659 0.004179344 0.003457162 0.001202720 0.001392500 0.002554847 0.002550230 -0.000039311 -0.001396930 0.000942009 -0.001796195 0.001116356 -0.001260313 0.000486588 -0.002021108 0.000774318 0.000854836 -0.000551641 0.001009061 0.000308008 -0.001405429 -0.003241416 -0.000219615 -0.000604163 0.001581919 -0.000532591 -0.002733692 -0.002037586 -0.002250001 0.000753097 0.003214169 -0.001391645 -0.003224545 0.001984571 0.003530050 0.000146357 -0.002067355 0.000896463 -0.003805907 -0.000285811 -0.003264050 0.003527823 -0.003603431 0.009114127 0.002902430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550019220808 -783.550019737974 -0.000000517167 -783.550019739760 -0.000000001785 -783.550019743491 -0.000000003731 -783.550019743733 -0.000000000242 -783.550019743727 0.000000000006 -783.550019744 6 7.811829474765e+02 -3.216259559919e+03 9.731271943908e+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) PT14231.900S Fri Sep 30 01:49:59 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 0.879946 -0.374975 -0.399802 -0.361999 -0.931749 0.561464 0.547225 0.280212 0.278879 0.257211 -0.689320 0.410130 -0.759557 0.395473 0.282141 0.413419 -0.521994 0.259866 -0.533945 0.258540 -0.534250 0.283087 -0.00000 -24.65766 -24.65756 -24.65654 -19.17348 -19.15205 -19.14971 -19.14653 -19.14417 -19.13821 -6.87872 -1.21576 -1.17415 -1.16976 -1.07471 -1.04683 -1.04030 -1.03457 -1.03196 -1.02066 -0.60436 -0.59938 -0.57054 -0.56746 -0.56407 -0.55802 -0.54775 -0.53468 -0.51493 -0.50935 -0.45386 -0.44444 -0.43529 -0.42615 -0.41884 -0.41837 -0.40998 -0.40320 -0.39826 -0.38831 -0.38273 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05131 0.06491 0.08037 0.09266 0.09719 0.11461 0.11940 0.12894 0.13080 0.14469 0.14664 0.15112 0.15812 0.16304 0.17032 0.17195 0.18100 0.18576 0.19554 0.19850 0.20656 0.21425 0.22251 0.23134 0.24280 0.24570 0.25319 0.25492 0.26070 0.27156 0.27392 0.28285 0.28875 0.29377 0.29665 0.31179 0.31438 0.32305 0.33816 0.34467 0.35160 0.35457 0.37378 0.37894 0.39024 0.40737 0.41604 0.43077 0.46129 0.46680 0.48719 0.49234 0.49432 0.50942 0.52005 0.53492 0.54097 0.55003 0.55586 0.56737 0.58208 0.58636 0.61848 0.63158 0.63826 0.66070 0.68556 0.76212 0.90895 0.91764 0.93798 0.94352 0.96622 0.97285 0.98101 0.98693 0.99664 1.00349 1.01972 1.03049 1.03619 1.05561 1.06267 1.07759 1.08180 1.08989 1.10786 1.16787 1.21371 1.21975 1.23546 1.24448 1.25892 1.27614 1.29032 1.30805 1.31907 1.32670 1.33963 1.34755 1.35874 1.36599 1.37565 1.38992 1.39945 1.40700 1.41778 1.43598 1.43819 1.44325 1.46906 1.48021 1.49293 1.52382 1.54784 1.56054 1.56425 1.60476 1.61517 1.62795 1.63157 1.66539 1.70965 1.72361 1.73461 1.75012 1.75504 1.81464 1.87711 1.94065 1.96687 1.99867 2.00143 2.00518 2.03210 2.05421 2.07714 2.18988 2.20154 2.22958 2.25891 2.26715 2.27056 2.29011 2.30986 2.36202 2.39978 2.42187 2.45828 2.47086 2.51376 2.53117 2.64889 2.65713 2.66695 2.68726 2.71811 2.75030 2.83353 2.86707 3.07421 3.07610 3.09784 3.10635 3.10679 3.13127 3.16010 3.18037 3.19637 3.19866 3.23167 3.25968 3.27990 3.29304 3.29956 3.30222 3.32776 3.44498 3.60029 3.65853 3.69236 3.69708 3.71062 3.76815 3.78275 3.79786 3.80358 3.81141 3.83012 3.84097 3.86288 3.86962 3.88276 3.89054 3.89588 3.90442 3.91518 3.95210 3.96871 4.07694 4.23550 4.25415 4.38089 4.63873 4.66533 4.95367 4.96276 4.97449 4.98449 5.00343 5.06763 5.32589 5.35403 5.36346 5.36491 5.37393 5.52010 5.60119 5.61820 5.63494 5.64061 5.65042 5.79281 6.29574 6.32521 6.37203 6.40521 6.43397 6.44925 6.49071 6.63215 6.68734 14.53713 49.84963 49.85552 49.87075 49.87924 49.91881 49.95134 66.81932 66.83568 66.84112 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 0.918870 -0.385197 -0.403454 -0.360095 -0.867682 0.559519 0.526513 0.298297 0.294656 0.273693 -0.684303 0.408396 -0.712534 0.375084 0.286900 0.390444 -0.573571 0.267259 -0.600306 0.285505 -0.577774 0.279779 -0.00000 -1.29553633e-01 9.13341703e-02 -2.67015428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3293 0.2321 -0.0679 0.4086 -50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676 5.3854 -10.9229 5.5375 7.5187 -1.5916 5.6676 -21.4972 -21.9750 7.2554 -14.3969 -4.1967 -3.9139 12.8271 7.2195 2.3549 -21.1616 -1622.6460 -643.0702 -344.8281 118.5343 54.6721 31.9190 14.6008 -66.8109 20.4674 -315.1205 -211.3346 -158.8461 64.9440 2.9648 14.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5500197 4.891E-9 1.203E-5 6.1091202,-9.1500743,3.0409541,-1.8170849,0.8638555,5.5384208 C01 [X(B1F3H12O6)] 0.0566262 -0.1130171 0.0992958 -0.000028357 -0.000029054 0.000051421 0.000003719 0.000004963 -0.000004742 0.000027844 0.000003452 -0.000025972 0.000003165 0.000013836 -0.000021555 -0.000006375 0.000003188 0.000004877 0.000005171 0.000005538 -0.000006571 0.000004407 0.000002592 0.000001489 -0.000000669 -0.000004208 0.000001725 -0.000001523 -0.000003964 -0.000003453 -0.000005209 0.000000175 -0.000001606 -0.000000292 0.000009407 -0.000012949 0.000002998 -0.000012617 0.000007545 0.000002456 0.000001818 0.000006489 -0.000021824 0.000005504 -0.000010804 -0.000002284 -0.000002024 0.000007138 -0.000006889 -0.000012087 0.000014113 -0.000001754 0.000016045 -0.000000857 0.000001235 -0.000010533 -0.000001534 0.000014231 0.000005877 -0.000000904 -0.000003914 -0.000000158 0.000002560 0.000016265 0.000006259 -0.000013124 -0.000002401 -0.000004008 0.000006713 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:.239,.8534,-.3357;1.4427,1.303,.2097;-.7722,.8427,.6533;-.1755,1.63,-1.4184;.4636,-.553,-.831;.795,-1.2244,-.0937;-.2976,-.9328,-1.3736;2.8488,.4515,1.1008;-1.9808,1.5018,-1.8903;-.4902,-.701,3.6023;-1.585,-1.3904,-2.1771;-2.1705,-.5982,-2.2304;1.2848,-2.034,1.0044;2.1324,-1.622,1.2725;-1.4926,-1.7343,-3.0706;.6656,-1.8736,1.7483;-2.7926,1.0209,-2.1239;-3.428,1.2293,-1.4319;3.3127,-.2775,1.5433;4.2353,-.218,1.2799;-.6158,-1.0353,2.7096;-.8036,-.2632,2.1506; Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-BF3 CONF14 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:.239,.8534,-.3357;1.4427,1.303,.2097;-.7722,.8427,.6533;-.1755,1.63,-1.4184;.4636,-.553,-.831;.795,-1.2244,-.0937;-.2976,-.9328,-1.3736;2.8488,.4515,1.1008;-1.9808,1.5018,-1.8903;-.4902,-.701,3.6023;-1.585,-1.3904,-2.1771;-2.1705,-.5982,-2.2304;1.2848,-2.034,1.0044;2.1324,-1.622,1.2725;-1.4926,-1.7343,-3.0706;.6656,-1.8736,1.7483;-2.7926,1.0209,-2.1239;-3.428,1.2293,-1.4319;3.3127,-.2775,1.5433;4.2353,-.218,1.2799;-.6158,-1.0353,2.7096;-.8036,-.2632,2.1506; Optimization 6Agua-BF3 CONF14 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/CONF14/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 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3958 1.4145 1.3954 1.5079 1.0509 1.009 1.4495 1.585 0.9708 0.972 0.9615 0.9865 0.9618 1.7378 0.9798 0.981 1.8094 1.808 0.9624 0.9613 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 110.2242 112.3399 107.4757 109.5343 109.2126 107.966 114.3571 114.5441 111.9998 106.1204 119.7482 107.0966 105.3524 105.6563 105.6503 156.5851 157.8599 100.182 105.7485 118.8263 100.2608 106.6905 129.1303 124.2121 106.4499 101.5107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 175.0271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1683 163.4977 177.037 182.4089 176.8453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 20 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 21 21 8 20 8 10 22 10 57.7122 -171.0804 -61.8594 69.348 179.1121 -49.6806 5.5953 125.9263 136.2927 -103.3763 -61.0724 49.443 166.8844 -82.6001 16.8832 -94.0754 -108.476 140.5654 32.2228 -79.3415 -17.7488 93.601 -9.4246 -130.9941 121.5695 -120.373 -1.1691 -119.2039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00057 0.00070 0.00180 0.00223 0.00311 0.00413 0.00468 0.00615 0.00800 0.01128 0.01151 0.01372 0.01514 0.01713 0.01872 0.02169 0.02343 0.02553 0.02774 0.03008 0.03134 0.03333 0.03423 0.03639 0.03923 0.04989 0.05229 0.05706 0.06661 0.07103 0.08117 0.08214 0.09273 0.09591 0.09870 0.11520 0.12259 0.14854 0.18909 0.20231 0.27837 0.29499 0.30039 0.34372 0.38496 0.39733 0.45713 0.46377 0.47716 0.49457 0.49559 0.49971 0.53960 0.54091 0.54213 0.54296 0.66068 0.94935 1.08339 Angle between quadratic step and forces= 76.70 degrees. 1 2 3 0.00123533 0.00000165 0.00000000 0.00000135 0.00000027 0.00000027 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63770 2.67299 2.63684 2.84950 1.98590 1.90675 2.73914 2.99530 1.83459 1.83680 1.81705 1.86413 1.81763 3.28403 1.85161 1.85389 3.41932 3.41668 1.81861 1.81666 1.83574 1.92377 1.96070 1.87580 1.91173 1.90612 1.88436 1.99591 1.99917 1.95477 1.85215 2.09000 1.86919 1.83875 1.84405 1.84395 2.73293 2.75518 1.74851 1.84566 2.07391 1.74988 1.86210 2.25375 2.16791 1.85790 1.77170 3.05480 3.03981 2.85357 3.08988 3.18364 3.08653 1.00727 -2.98592 -1.07965 1.21035 3.12610 -0.86709 0.09766 2.19783 2.37876 -1.80426 -1.06592 0.86294 2.91268 -1.44164 0.29467 -1.64193 -1.89326 2.45333 0.56239 -1.38477 -0.30977 1.63365 -0.16449 -2.28628 2.12179 -2.10090 -0.02040 -2.08050 0.00000 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00011 -0.00003 -0.00004 -0.00004 0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00026 -0.00003 -0.00001 0.00014 -0.00035 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00002 0.00006 -0.00007 0.00012 0.00008 0.00003 0.00001 0.00048 0.00010 -0.00033 0.00026 0.00008 0.00068 -0.00078 -0.00016 -0.00007 -0.00119 -0.00010 -0.00001 -0.00028 0.00163 0.00013 0.00058 -0.00003 -0.00001 -0.00016 0.00007 0.00024 0.00029 0.00029 0.00054 0.00020 0.00045 0.00019 0.00044 -0.00085 -0.00035 -0.00070 -0.00020 0.00051 0.00057 0.00020 0.00026 0.00106 0.00167 0.00039 0.00101 -0.00143 -0.00161 0.00022 -0.00001 0.00136 0.00169 -0.00033 -0.00283 -0.00114 -0.00169 0.00001 -0.00015 0.00011 -0.00003 -0.00004 -0.00004 0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00026 -0.00003 -0.00001 0.00014 -0.00035 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00002 0.00006 -0.00007 0.00012 0.00008 0.00003 0.00001 0.00048 0.00010 -0.00033 0.00026 0.00008 0.00068 -0.00078 -0.00016 -0.00007 -0.00119 -0.00010 -0.00001 -0.00028 0.00163 0.00013 0.00057 -0.00003 -0.00001 -0.00016 0.00007 0.00024 0.00029 0.00029 0.00054 0.00020 0.00045 0.00019 0.00044 -0.00085 -0.00035 -0.00070 -0.00020 0.00051 0.00057 0.00020 0.00026 0.00106 0.00167 0.00039 0.00101 -0.00143 -0.00161 0.00022 -0.00001 0.00136 0.00169 -0.00033 -0.00283 -0.00114 -0.00169 2.63771 2.67284 2.63694 2.84947 1.98586 1.90671 2.73920 2.99533 1.83458 1.83679 1.81703 1.86410 1.81761 3.28429 1.85159 1.85387 3.41946 3.41634 1.81862 1.81665 1.83572 1.92381 1.96065 1.87581 1.91175 1.90618 1.88429 1.99603 1.99925 1.95480 1.85216 2.09048 1.86929 1.83842 1.84431 1.84402 2.73360 2.75440 1.74835 1.84559 2.07273 1.74978 1.86209 2.25346 2.16954 1.85803 1.77227 3.05477 3.03981 2.85341 3.08995 3.18387 3.08683 1.00756 -2.98538 -1.07945 1.21080 3.12628 -0.86665 0.09680 2.19748 2.37806 -1.80446 -1.06541 0.86351 2.91288 -1.44138 0.29572 -1.64025 -1.89287 2.45433 0.56096 -1.38638 -0.30956 1.63363 -0.16313 -2.28459 2.12146 -2.10373 -0.02155 -2.08219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.006472 0.001236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218880e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.4208234244 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) -0.0214251166 0.000000 1.395812 0.000000 1.414484 2.305233 0.000000 1.395354 2.318600 2.295143 0.000000 1.507892 2.342250 2.382910 2.349201 0.000000 2.164529 2.626633 2.699442 3.293083 1.050892 0.000000 2.134447 3.245624 2.736021 2.566149 1.009010 1.707895 0.000000 3.006020 1.869841 3.669470 4.108689 3.229579 2.907537 4.235437 0.000000 2.786543 4.021155 2.892223 1.870416 3.364451 4.285501 3.004649 5.777127 0.000000 4.296064 4.388805 3.340551 5.544364 4.537237 3.947954 4.985016 4.328421 6.102701 0.000000 3.428177 4.702929 3.695725 3.418345 2.590353 3.167423 1.585042 5.813423 2.933236 5.922496 0.000000 3.391585 4.756403 3.513848 3.099119 2.983063 3.708325 2.086558 6.114913 2.135892 6.070800 0.986455 0.000000 3.350612 3.433898 3.553797 4.628915 2.497302 1.449489 3.061220 2.938258 5.616510 3.417116 4.332632 4.946091 0.000000 3.506989 3.187589 3.859354 4.810673 2.890076 1.952723 3.658070 2.200531 6.056408 3.626891 5.076649 5.642069 0.979830 0.000000 4.144257 5.348049 4.585576 3.972869 3.199726 3.788850 2.224964 6.405220 3.479148 6.826484 0.961850 1.567202 4.940583 5.658269 0.000000 3.458557 3.614076 3.262570 4.796894 2.904769 1.957280 3.399786 3.254539 5.624590 2.479618 4.550519 5.049700 0.981034 1.562408 5.281933 0.000000 3.523673 4.843804 3.438993 2.778117 3.840754 4.694055 3.256539 6.522906 0.971991 6.407497 2.697301 1.737833 5.978583 6.540334 3.190220 5.943991 0.000000 3.845785 5.140398 3.398665 3.277161 4.322305 5.064140 3.804959 6.813093 1.542300 6.140051 3.288592 2.357747 6.228547 6.808949 3.900547 6.041443 0.962369 0.000000 3.775857 2.788086 4.328184 4.957546 3.718921 3.148796 4.687378 0.970823 6.555663 4.345246 6.250342 6.663962 2.736413 1.809426 6.819177 3.097839 7.239367 7.520593 0.000000 4.441702 3.355258 5.156835 5.490994 4.335218 3.838683 5.300889 1.550080 7.186696 5.287506 6.870332 7.314444 3.475567 2.528576 7.350907 3.962760 7.906475 8.256847 0.961336 0.000000 3.683976 3.994241 2.789162 4.933297 3.732796 3.143962 4.096792 4.099107 5.427572 0.961541 4.994510 5.197225 2.741772 3.156279 5.887949 1.808031 5.685848 5.494395 4.167467 5.123059 0.000000 2.918195 3.356440 1.861743 4.088597 3.252708 2.918273 3.622748 3.866934 4.564015 1.548308 4.539880 4.601528 2.968255 3.352193 5.468118 2.216671 4.886421 4.685071 4.160866 5.113791 0.971433 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:.2429,-.8649,.2603;-.8954,-1.6658,.3657;.3184,.0245,1.3576;1.4159,-1.6172,.188;.1208,-.07,-1.0153;-.7426,.5262,-1.0734;.9517,.442,-1.2712;-2.6738,-1.451,-.1706;3.006,-.718,.5894;-2.1479,2.0843,2.2709;2.3194,1.2046,-1.5167;2.9393,.8871,-.8182;-1.9869,1.2692,-1.0437;-2.6925,.5914,-.9894;2.7725,1.1124,-2.3601;-1.998,1.7326,-.1791;3.6489,.0057,.5008;3.6936,.4229,1.3669;-3.4499,-.9828,-.5182;-3.9306,-1.612,-1.0634;-1.5357,2.1011,1.5296;-.8734,1.4122,1.7041; 1.1490211 0.5594430 0.5105545 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= 2.10D-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 -783.550019743727 -783.550019744 1 7.811829475234e+02 -3.216259569567e+03 9.731272039926e+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= 3.13D+01 9.52D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.36D+00 1.94D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.18D-02 2.01D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D-04 1.52D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-07 4.43D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.15D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.081 0.973 62.002 0.818 0.144 62.351 81.360 0.699 74.233 0.645 1.018 75.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3343.300S Fri Sep 30 01:57:45 2022 -24.65766 -24.65756 -24.65654 -19.17348 -19.15205 -19.14971 -19.14653 -19.14417 -19.13821 -6.87872 -1.21576 -1.17415 -1.16976 -1.07471 -1.04683 -1.04030 -1.03457 -1.03196 -1.02066 -0.60436 -0.59938 -0.57054 -0.56746 -0.56407 -0.55802 -0.54775 -0.53468 -0.51493 -0.50935 -0.45386 -0.44444 -0.43529 -0.42615 -0.41884 -0.41837 -0.40998 -0.40320 -0.39826 -0.38831 -0.38273 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05131 0.06491 0.08037 0.09266 0.09719 0.11461 0.11940 0.12894 0.13080 0.14469 0.14664 0.15112 0.15812 0.16304 0.17032 0.17195 0.18100 0.18576 0.19554 0.19850 0.20656 0.21425 0.22251 0.23134 0.24280 0.24570 0.25319 0.25492 0.26070 0.27156 0.27392 0.28285 0.28875 0.29377 0.29665 0.31179 0.31438 0.32305 0.33816 0.34467 0.35160 0.35457 0.37378 0.37894 0.39024 0.40737 0.41604 0.43077 0.46129 0.46680 0.48719 0.49234 0.49432 0.50942 0.52005 0.53492 0.54097 0.55003 0.55586 0.56737 0.58208 0.58636 0.61848 0.63158 0.63826 0.66070 0.68556 0.76212 0.90895 0.91764 0.93798 0.94352 0.96622 0.97285 0.98101 0.98693 0.99664 1.00349 1.01972 1.03049 1.03619 1.05561 1.06267 1.07759 1.08180 1.08989 1.10786 1.16787 1.21371 1.21975 1.23546 1.24448 1.25892 1.27614 1.29032 1.30805 1.31907 1.32670 1.33963 1.34755 1.35874 1.36599 1.37565 1.38992 1.39945 1.40700 1.41778 1.43598 1.43819 1.44325 1.46906 1.48021 1.49293 1.52382 1.54784 1.56054 1.56425 1.60476 1.61517 1.62795 1.63157 1.66539 1.70965 1.72361 1.73461 1.75012 1.75504 1.81464 1.87711 1.94065 1.96687 1.99867 2.00143 2.00518 2.03210 2.05421 2.07714 2.18988 2.20154 2.22958 2.25891 2.26715 2.27056 2.29011 2.30986 2.36202 2.39978 2.42187 2.45828 2.47086 2.51376 2.53117 2.64889 2.65713 2.66695 2.68726 2.71812 2.75030 2.83353 2.86707 3.07421 3.07610 3.09784 3.10635 3.10679 3.13127 3.16010 3.18037 3.19637 3.19866 3.23167 3.25968 3.27990 3.29304 3.29956 3.30222 3.32776 3.44498 3.60029 3.65853 3.69236 3.69708 3.71062 3.76815 3.78275 3.79786 3.80358 3.81141 3.83012 3.84097 3.86288 3.86962 3.88276 3.89054 3.89588 3.90442 3.91518 3.95210 3.96871 4.07694 4.23550 4.25415 4.38089 4.63873 4.66533 4.95367 4.96276 4.97449 4.98449 5.00343 5.06763 5.32589 5.35403 5.36346 5.36491 5.37393 5.52010 5.60119 5.61820 5.63494 5.64061 5.65042 5.79281 6.29574 6.32521 6.37203 6.40521 6.43397 6.44925 6.49071 6.63215 6.68734 14.53713 49.84963 49.85552 49.87075 49.87924 49.91881 49.95134 66.81932 66.83568 66.84112 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 0.918870 -0.385197 -0.403454 -0.360095 -0.867682 0.559519 0.526513 0.298297 0.294656 0.273693 -0.684303 0.408396 -0.712534 0.375084 0.286900 0.390444 -0.573571 0.267259 -0.600306 0.285505 -0.577774 0.279779 -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 0.918870 -0.385197 -0.403454 -0.360095 0.218350 0.010994 0.052994 -0.011656 -0.016504 -0.024302 0.00000 -1.29553608e-01 9.13342550e-02 -2.67014488e-02 7.40806407e+01 9.73201449e-01 6.20024224e+01 8.17942019e-01 1.43894071e-01 6.23509162e+01 -4.6122 -3.0197 -0.0011 0.0004 0.0005 2.5442 21.2145 30.4207 40.7252 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 21.2123 30.4176 40.7221 43.4425 74.8898 93.3066 107.4631 137.0923 168.2308 186.7261 202.0778 212.9585 225.7666 227.1695 238.6158 241.3252 272.3122 280.7925 301.6287 332.1638 347.4956 366.0630 388.0417 399.3496 485.7595 495.8767 511.0612 534.1242 550.0050 564.4256 611.9319 623.6424 740.7084 783.1320 891.6883 915.0606 942.8782 988.4073 1050.4068 1082.5982 1297.8896 1376.2050 1624.0120 1630.8389 1634.2080 1651.9092 1694.4805 1740.2138 2299.5403 2982.9838 3407.1050 3515.4495 3545.0896 3695.3216 3700.6762 3714.6836 3880.4453 3881.7161 3892.5506 3896.3480 6.2384 5.0001 6.1257 5.0195 6.5679 8.4846 7.8861 5.2866 6.6337 7.2928 1.1623 1.2747 3.2201 1.1450 5.2446 5.1229 5.5827 6.2406 1.1736 1.0967 1.3708 1.9943 1.5614 5.7263 1.9149 6.9173 5.4960 1.8798 1.1265 1.1506 1.1125 1.0761 11.4890 1.0475 1.0854 1.1167 5.9645 1.2385 6.1256 3.6102 1.1257 1.1715 1.0805 1.0791 1.0830 1.0749 1.0726 1.0582 1.1117 1.0719 1.0637 1.0513 1.0793 1.0556 1.0557 1.0544 1.0677 1.0716 1.0729 1.0737 0.0017 0.0027 0.0060 0.0056 0.0217 0.0435 0.0537 0.0585 0.1106 0.1498 0.0280 0.0341 0.0967 0.0348 0.1759 0.1758 0.2439 0.2899 0.0629 0.0713 0.0975 0.1575 0.1385 0.5381 0.2662 1.0021 0.8457 0.3160 0.2008 0.2160 0.2455 0.2466 3.7139 0.3785 0.5085 0.5509 3.1242 0.7129 3.9821 2.4930 1.1172 1.3073 1.6790 1.6910 1.7041 1.7282 1.8145 1.8880 3.4635 5.6197 7.2749 7.6551 7.9921 8.4930 8.5181 8.5721 9.4728 9.5133 9.5777 9.6036 3.4802 3.5233 0.6802 4.0614 1.7416 0.5262 1.8367 1.9273 8.1825 8.9990 99.0790 131.3137 59.0099 101.6281 3.0321 40.8229 17.4937 31.5471 131.5147 82.2518 29.4831 46.7264 11.4272 142.6178 16.8738 44.8269 10.4892 94.3600 140.3185 100.6423 222.4474 206.6809 0.3767 21.9544 216.8000 214.3780 343.8373 44.8718 356.4305 308.3450 265.4658 87.5344 65.6284 84.6762 48.1683 20.4823 77.6309 52.0331 2782.3824 1564.5809 750.6820 416.2076 669.6871 378.6763 255.1777 321.3217 118.7760 73.9414 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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:.239,.8534,-.3357;1.4427,1.303,.2097;-.7722,.8427,.6533;-.1755,1.63,-1.4184;.4636,-.553,-.831;.795,-1.2244,-.0937;-.2976,-.9328,-1.3736;2.8488,.4515,1.1008;-1.9808,1.5018,-1.8903;-.4902,-.701,3.6023;-1.585,-1.3904,-2.1771;-2.1705,-.5982,-2.2304;1.2848,-2.034,1.0044;2.1324,-1.622,1.2725;-1.4926,-1.7343,-3.0706;.6656,-1.8736,1.7483;-2.7926,1.0209,-2.1239;-3.428,1.2293,-1.4319;3.3127,-.2775,1.5433;4.2353,-.218,1.2799;-.6158,-1.0353,2.7096;-.8036,-.2632,2.1506; 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 CONF14 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 46 678.4208234244 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) -0.0214251166 0.000000 1.395812 0.000000 1.414484 2.305233 0.000000 1.395354 2.318600 2.295143 0.000000 1.507892 2.342250 2.382910 2.349201 0.000000 2.164529 2.626633 2.699442 3.293083 1.050892 0.000000 2.134447 3.245624 2.736021 2.566149 1.009010 1.707895 0.000000 3.006020 1.869841 3.669470 4.108689 3.229579 2.907537 4.235437 0.000000 2.786543 4.021155 2.892223 1.870416 3.364451 4.285501 3.004649 5.777127 0.000000 4.296064 4.388805 3.340551 5.544364 4.537237 3.947954 4.985016 4.328421 6.102701 0.000000 3.428177 4.702929 3.695725 3.418345 2.590353 3.167423 1.585042 5.813423 2.933236 5.922496 0.000000 3.391585 4.756403 3.513848 3.099119 2.983063 3.708325 2.086558 6.114913 2.135892 6.070800 0.986455 0.000000 3.350612 3.433898 3.553797 4.628915 2.497302 1.449489 3.061220 2.938258 5.616510 3.417116 4.332632 4.946091 0.000000 3.506989 3.187589 3.859354 4.810673 2.890076 1.952723 3.658070 2.200531 6.056408 3.626891 5.076649 5.642069 0.979830 0.000000 4.144257 5.348049 4.585576 3.972869 3.199726 3.788850 2.224964 6.405220 3.479148 6.826484 0.961850 1.567202 4.940583 5.658269 0.000000 3.458557 3.614076 3.262570 4.796894 2.904769 1.957280 3.399786 3.254539 5.624590 2.479618 4.550519 5.049700 0.981034 1.562408 5.281933 0.000000 3.523673 4.843804 3.438993 2.778117 3.840754 4.694055 3.256539 6.522906 0.971991 6.407497 2.697301 1.737833 5.978583 6.540334 3.190220 5.943991 0.000000 3.845785 5.140398 3.398665 3.277161 4.322305 5.064140 3.804959 6.813093 1.542300 6.140051 3.288592 2.357747 6.228547 6.808949 3.900547 6.041443 0.962369 0.000000 3.775857 2.788086 4.328184 4.957546 3.718921 3.148796 4.687378 0.970823 6.555663 4.345246 6.250342 6.663962 2.736413 1.809426 6.819177 3.097839 7.239367 7.520593 0.000000 4.441702 3.355258 5.156835 5.490994 4.335218 3.838683 5.300889 1.550080 7.186696 5.287506 6.870332 7.314444 3.475567 2.528576 7.350907 3.962760 7.906475 8.256847 0.961336 0.000000 3.683976 3.994241 2.789162 4.933297 3.732796 3.143962 4.096792 4.099107 5.427572 0.961541 4.994510 5.197225 2.741772 3.156279 5.887949 1.808031 5.685848 5.494395 4.167467 5.123059 0.000000 2.918195 3.356440 1.861743 4.088597 3.252708 2.918273 3.622748 3.866934 4.564015 1.548308 4.539880 4.601528 2.968255 3.352193 5.468118 2.216671 4.886421 4.685071 4.160866 5.113791 0.971433 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:.2429,-.8649,.2603;-.8954,-1.6658,.3657;.3184,.0245,1.3576;1.4159,-1.6172,.188;.1208,-.07,-1.0153;-.7426,.5262,-1.0734;.9517,.442,-1.2712;-2.6738,-1.451,-.1706;3.006,-.718,.5894;-2.1479,2.0843,2.2709;2.3194,1.2046,-1.5167;2.9393,.8871,-.8182;-1.9869,1.2692,-1.0437;-2.6925,.5914,-.9894;2.7725,1.1124,-2.3601;-1.998,1.7326,-.1791;3.6489,.0057,.5008;3.6936,.4229,1.3669;-3.4499,-.9828,-.5182;-3.9306,-1.612,-1.0634;-1.5357,2.1011,1.5296;-.8734,1.4122,1.7041; 1.1490211 0.5594430 0.5105545 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= 2.10D-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 -783.550019743731 -783.550019744 1 7.811829480706e+02 -3.216259570172e+03 9.731272040502e+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. PT53.300S Fri Sep 30 01:57:53 2022 -24.65766 -24.65756 -24.65654 -19.17348 -19.15205 -19.14971 -19.14653 -19.14417 -19.13821 -6.87872 -1.21576 -1.17415 -1.16976 -1.07471 -1.04683 -1.04030 -1.03457 -1.03196 -1.02066 -0.60436 -0.59938 -0.57054 -0.56746 -0.56407 -0.55802 -0.54775 -0.53468 -0.51493 -0.50935 -0.45386 -0.44444 -0.43529 -0.42615 -0.41884 -0.41837 -0.40998 -0.40320 -0.39826 -0.38831 -0.38273 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05131 0.06491 0.08037 0.09266 0.09719 0.11461 0.11940 0.12894 0.13080 0.14469 0.14664 0.15112 0.15812 0.16304 0.17032 0.17195 0.18100 0.18576 0.19554 0.19850 0.20656 0.21425 0.22251 0.23134 0.24280 0.24570 0.25319 0.25492 0.26070 0.27156 0.27392 0.28285 0.28875 0.29377 0.29665 0.31179 0.31438 0.32305 0.33816 0.34467 0.35160 0.35457 0.37378 0.37894 0.39024 0.40737 0.41604 0.43077 0.46129 0.46680 0.48719 0.49234 0.49432 0.50942 0.52005 0.53492 0.54097 0.55003 0.55586 0.56737 0.58208 0.58636 0.61848 0.63158 0.63826 0.66070 0.68556 0.76212 0.90895 0.91764 0.93798 0.94352 0.96622 0.97285 0.98101 0.98693 0.99664 1.00349 1.01972 1.03049 1.03619 1.05561 1.06267 1.07759 1.08180 1.08989 1.10786 1.16787 1.21371 1.21975 1.23546 1.24448 1.25892 1.27614 1.29032 1.30805 1.31907 1.32670 1.33963 1.34755 1.35874 1.36599 1.37565 1.38992 1.39945 1.40700 1.41778 1.43598 1.43819 1.44325 1.46906 1.48021 1.49293 1.52382 1.54784 1.56054 1.56425 1.60476 1.61517 1.62795 1.63157 1.66539 1.70965 1.72361 1.73461 1.75012 1.75504 1.81464 1.87711 1.94065 1.96687 1.99867 2.00143 2.00518 2.03210 2.05421 2.07714 2.18988 2.20154 2.22958 2.25891 2.26715 2.27056 2.29011 2.30986 2.36202 2.39978 2.42187 2.45828 2.47086 2.51376 2.53117 2.64889 2.65713 2.66695 2.68726 2.71811 2.75030 2.83353 2.86707 3.07421 3.07610 3.09784 3.10635 3.10679 3.13127 3.16010 3.18037 3.19637 3.19866 3.23167 3.25968 3.27990 3.29304 3.29956 3.30222 3.32776 3.44498 3.60029 3.65853 3.69236 3.69708 3.71062 3.76815 3.78275 3.79786 3.80358 3.81141 3.83012 3.84097 3.86288 3.86962 3.88276 3.89054 3.89588 3.90442 3.91518 3.95210 3.96871 4.07694 4.23550 4.25415 4.38089 4.63873 4.66533 4.95367 4.96276 4.97449 4.98449 5.00343 5.06763 5.32589 5.35403 5.36346 5.36491 5.37393 5.52010 5.60119 5.61820 5.63494 5.64061 5.65042 5.79281 6.29574 6.32521 6.37203 6.40521 6.43397 6.44925 6.49071 6.63215 6.68734 14.53713 49.84963 49.85552 49.87075 49.87924 49.91881 49.95134 66.81932 66.83568 66.84112 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 0.918870 -0.385197 -0.403454 -0.360095 -0.867682 0.559519 0.526513 0.298297 0.294656 0.273693 -0.684303 0.408396 -0.712534 0.375084 0.286900 0.390444 -0.573571 0.267259 -0.600306 0.285505 -0.577774 0.279779 -0.00000 -0.3293 0.2321 -0.0679 0.4086 -50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676 5.3854 -10.9229 5.5375 7.5187 -1.5916 5.6676 -21.4972 -21.9750 7.2554 -14.3969 -4.1967 -3.9139 12.8271 7.2195 2.3549 -21.1616 -1622.6460 -643.0702 -344.8281 118.5343 54.6721 31.9190 14.6008 -66.8109 20.4674 -315.1205 -211.3346 -158.8461 64.9440 2.9648 14.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500197 RMSD=1.293e-09 Dipole=0.0566262,-0.1130169,0.0992957 Quadrupole=6.10912,-9.1500746,3.0409546,-1.8170853,0.8638553,5.5384202 PG=C01 [X(B1F3H12O6)] 0 0.2390245025 0.853431301 -0.3357091437 0 1.4426546891 1.3029652686 0.2097118316 0 -0.7721769125 0.8426849437 0.6532909634 0 -0.1754696879 1.6300075725 -1.4183612532 0 0.4636214902 -0.5529626 -0.8310376501 0 0.7950087767 -1.224426075 -0.0936815451 0 -0.2976080302 -0.9328411853 -1.3735540231 0 2.8488397748 0.4515265786 1.100778253 0 -1.9808369228 1.5018419437 -1.8902509976 0 -0.4901965134 -0.7009717372 3.6023408228 0 -1.5849740462 -1.390367386 -2.1771193639 0 -2.1704681928 -0.5982489952 -2.2303898693 0 1.2847633725 -2.0339787962 1.0044004692 0 2.1323845561 -1.6220057509 1.2725114251 0 -1.4926359808 -1.7343447457 -3.0706003087 0 0.6655937209 -1.8736010916 1.7482658892 0 -2.7925529996 1.0209304054 -2.1239347203 0 -3.4280132297 1.2293037937 -1.4318912422 0 3.312701445 -0.2775451455 1.5432535385 0 4.235341976 -0.2180072927 1.2798964018 0 -0.6158278786 -1.0352588144 2.7095756488 0 -0.8035690124 -0.2632323482 2.1506383389 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:.239,.8534,-.3357;1.4427,1.303,.2097;-.7722,.8427,.6533;-.1755,1.63,-1.4184;.4636,-.553,-.831;.795,-1.2244,-.0937;-.2976,-.9328,-1.3736;2.8488,.4515,1.1008;-1.9808,1.5018,-1.8903;-.4902,-.701,3.6023;-1.585,-1.3904,-2.1771;-2.1705,-.5982,-2.2304;1.2848,-2.034,1.0044;2.1324,-1.622,1.2725;-1.4926,-1.7343,-3.0706;.6656,-1.8736,1.7483;-2.7926,1.0209,-2.1239;-3.428,1.2293,-1.4319;3.3127,-.2775,1.5433;4.2353,-.218,1.2799;-.6158,-1.0353,2.7096;-.8036,-.2632,2.1506; 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 CONF14 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 46 678.4208234244 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) -0.0214251166 0.000000 1.395812 0.000000 1.414484 2.305233 0.000000 1.395354 2.318600 2.295143 0.000000 1.507892 2.342250 2.382910 2.349201 0.000000 2.164529 2.626633 2.699442 3.293083 1.050892 0.000000 2.134447 3.245624 2.736021 2.566149 1.009010 1.707895 0.000000 3.006020 1.869841 3.669470 4.108689 3.229579 2.907537 4.235437 0.000000 2.786543 4.021155 2.892223 1.870416 3.364451 4.285501 3.004649 5.777127 0.000000 4.296064 4.388805 3.340551 5.544364 4.537237 3.947954 4.985016 4.328421 6.102701 0.000000 3.428177 4.702929 3.695725 3.418345 2.590353 3.167423 1.585042 5.813423 2.933236 5.922496 0.000000 3.391585 4.756403 3.513848 3.099119 2.983063 3.708325 2.086558 6.114913 2.135892 6.070800 0.986455 0.000000 3.350612 3.433898 3.553797 4.628915 2.497302 1.449489 3.061220 2.938258 5.616510 3.417116 4.332632 4.946091 0.000000 3.506989 3.187589 3.859354 4.810673 2.890076 1.952723 3.658070 2.200531 6.056408 3.626891 5.076649 5.642069 0.979830 0.000000 4.144257 5.348049 4.585576 3.972869 3.199726 3.788850 2.224964 6.405220 3.479148 6.826484 0.961850 1.567202 4.940583 5.658269 0.000000 3.458557 3.614076 3.262570 4.796894 2.904769 1.957280 3.399786 3.254539 5.624590 2.479618 4.550519 5.049700 0.981034 1.562408 5.281933 0.000000 3.523673 4.843804 3.438993 2.778117 3.840754 4.694055 3.256539 6.522906 0.971991 6.407497 2.697301 1.737833 5.978583 6.540334 3.190220 5.943991 0.000000 3.845785 5.140398 3.398665 3.277161 4.322305 5.064140 3.804959 6.813093 1.542300 6.140051 3.288592 2.357747 6.228547 6.808949 3.900547 6.041443 0.962369 0.000000 3.775857 2.788086 4.328184 4.957546 3.718921 3.148796 4.687378 0.970823 6.555663 4.345246 6.250342 6.663962 2.736413 1.809426 6.819177 3.097839 7.239367 7.520593 0.000000 4.441702 3.355258 5.156835 5.490994 4.335218 3.838683 5.300889 1.550080 7.186696 5.287506 6.870332 7.314444 3.475567 2.528576 7.350907 3.962760 7.906475 8.256847 0.961336 0.000000 3.683976 3.994241 2.789162 4.933297 3.732796 3.143962 4.096792 4.099107 5.427572 0.961541 4.994510 5.197225 2.741772 3.156279 5.887949 1.808031 5.685848 5.494395 4.167467 5.123059 0.000000 2.918195 3.356440 1.861743 4.088597 3.252708 2.918273 3.622748 3.866934 4.564015 1.548308 4.539880 4.601528 2.968255 3.352193 5.468118 2.216671 4.886421 4.685071 4.160866 5.113791 0.971433 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:.2429,-.8649,.2603;-.8954,-1.6658,.3657;.3184,.0245,1.3576;1.4159,-1.6172,.188;.1208,-.07,-1.0153;-.7426,.5262,-1.0734;.9517,.442,-1.2712;-2.6738,-1.451,-.1706;3.006,-.718,.5894;-2.1479,2.0843,2.2709;2.3194,1.2046,-1.5167;2.9393,.8871,-.8182;-1.9869,1.2692,-1.0437;-2.6925,.5914,-.9894;2.7725,1.1124,-2.3601;-1.998,1.7326,-.1791;3.6489,.0057,.5008;3.6936,.4229,1.3669;-3.4499,-.9828,-.5182;-3.9306,-1.612,-1.0634;-1.5357,2.1011,1.5296;-.8734,1.4122,1.7041; 1.1490211 0.5594430 0.5105545 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= 2.10D-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 -783.550019743731 -783.550019744 1 7.811829480706e+02 -3.216259570172e+03 9.731272040502e+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 7.7632 159.71 0.0393 0.000 45 47 0.13384 45 49 0.13037 46 47 0.61066 46 48 -0.22519 46 49 0.12686 -783.264727923 2 Singlet-A 7.9266 156.42 0.0427 0.000 43 47 0.16563 44 47 0.46104 44 48 0.26110 45 47 -0.35402 45 48 0.15481 3 Singlet-A 7.9462 156.03 0.0622 0.000 43 47 0.10347 43 48 0.17558 44 47 0.36661 45 47 0.38738 45 48 -0.32515 46 48 0.14186 46 49 0.11178 4 Singlet-A 8.0659 153.71 0.0538 0.000 42 47 0.20307 42 48 0.16619 43 47 0.51966 44 47 -0.15703 44 48 0.11491 45 47 0.11628 45 48 0.10445 46 47 -0.17503 46 48 -0.14261 5 Singlet-A 8.2560 150.17 0.0503 0.000 42 47 0.55831 43 47 -0.15423 43 48 0.25998 44 48 -0.13164 45 49 -0.12800 46 47 0.11092 6 Singlet-A 8.3770 148.01 0.0055 0.000 43 47 0.17471 44 47 -0.14401 46 47 0.24067 46 48 0.60489 7 Singlet-A 8.5258 145.42 0.0046 0.000 43 47 -0.15059 44 47 0.12217 45 47 0.41956 45 48 0.42527 46 49 -0.24441 8 Singlet-A 8.6600 143.17 0.0019 0.000 41 47 -0.15616 42 47 -0.23379 43 47 0.26211 43 48 0.33189 44 48 -0.24217 45 49 -0.21162 46 48 -0.11040 46 49 -0.27388 9 Singlet-A 8.7402 141.86 0.0011 0.000 44 47 0.18843 44 48 -0.38717 45 48 0.31445 46 49 0.42693 10 Singlet-A 8.7687 141.39 0.0005 0.000 41 47 -0.13202 42 47 -0.11620 43 47 -0.13290 43 48 0.38200 44 47 -0.20861 44 48 0.36226 44 50 -0.11024 45 48 0.16248 46 49 0.27098 11 Singlet-A 8.8839 139.56 0.0169 0.000 41 47 0.59313 42 48 -0.21181 43 48 0.17692 44 49 -0.14757 12 Singlet-A 8.9521 138.50 0.0017 0.000 43 48 0.25591 43 49 0.11427 44 48 -0.12560 45 49 0.56438 45 50 0.12673 46 48 0.10127 46 49 -0.16441 13 Singlet-A 8.9693 138.23 0.0045 0.000 41 47 0.29523 42 47 -0.23323 42 48 0.40032 42 49 -0.10227 44 49 0.29165 44 50 -0.18594 46 50 -0.13134 14 Singlet-A 9.0566 136.90 0.0039 0.000 42 48 0.45055 44 49 -0.41427 44 50 0.20491 46 50 0.17263 15 Singlet-A 9.0928 136.35 0.0058 0.000 43 48 -0.11102 43 49 0.55276 44 50 -0.20542 45 48 0.14095 45 49 -0.10277 46 50 0.23925 16 Singlet-A 9.1625 135.32 0.0039 0.000 40 47 -0.32645 42 49 0.16959 43 49 -0.22844 43 50 -0.14519 44 49 0.19436 46 50 0.47043 17 Singlet-A 9.1881 134.94 0.0021 0.000 40 47 0.60758 43 49 -0.11505 44 49 0.13216 46 50 0.26844 18 Singlet-A 9.2361 134.24 0.0050 0.000 42 48 0.14217 42 49 0.44691 42 50 -0.26202 43 50 -0.25127 45 50 -0.13615 46 50 -0.24215 19 Singlet-A 9.3359 132.80 0.0092 0.000 39 47 0.54400 41 48 -0.32387 43 49 -0.10866 44 49 -0.10547 20 Singlet-A 9.4147 131.69 0.0012 0.000 39 47 0.16267 42 49 -0.12089 43 49 0.16711 43 50 0.11925 44 49 0.32268 44 50 0.43889 45 50 -0.28557 PT3016.700S Fri Sep 30 02:04:50 2022 -24.65766 -24.65756 -24.65654 -19.17348 -19.15205 -19.14971 -19.14653 -19.14417 -19.13821 -6.87872 -1.21576 -1.17415 -1.16976 -1.07471 -1.04683 -1.04030 -1.03457 -1.03196 -1.02066 -0.60436 -0.59938 -0.57054 -0.56746 -0.56407 -0.55802 -0.54775 -0.53468 -0.51493 -0.50935 -0.45386 -0.44444 -0.43529 -0.42615 -0.41884 -0.41837 -0.40998 -0.40320 -0.39826 -0.38831 -0.38273 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05131 0.06491 0.08037 0.09266 0.09719 0.11461 0.11940 0.12894 0.13080 0.14469 0.14664 0.15112 0.15812 0.16304 0.17032 0.17195 0.18100 0.18576 0.19554 0.19850 0.20656 0.21425 0.22251 0.23134 0.24280 0.24570 0.25319 0.25492 0.26070 0.27156 0.27392 0.28285 0.28875 0.29377 0.29665 0.31179 0.31438 0.32305 0.33816 0.34467 0.35160 0.35457 0.37378 0.37894 0.39024 0.40737 0.41604 0.43077 0.46129 0.46680 0.48719 0.49234 0.49432 0.50942 0.52005 0.53492 0.54097 0.55003 0.55586 0.56737 0.58208 0.58636 0.61848 0.63158 0.63826 0.66070 0.68556 0.76212 0.90895 0.91764 0.93798 0.94352 0.96622 0.97285 0.98101 0.98693 0.99664 1.00349 1.01972 1.03049 1.03619 1.05561 1.06267 1.07759 1.08180 1.08989 1.10786 1.16787 1.21371 1.21975 1.23546 1.24448 1.25892 1.27614 1.29032 1.30805 1.31907 1.32670 1.33963 1.34755 1.35874 1.36599 1.37565 1.38992 1.39945 1.40700 1.41778 1.43598 1.43819 1.44325 1.46906 1.48021 1.49293 1.52382 1.54784 1.56054 1.56425 1.60476 1.61517 1.62795 1.63157 1.66539 1.70965 1.72361 1.73461 1.75012 1.75504 1.81464 1.87711 1.94065 1.96687 1.99867 2.00143 2.00518 2.03210 2.05421 2.07714 2.18988 2.20154 2.22958 2.25891 2.26715 2.27056 2.29011 2.30986 2.36202 2.39978 2.42187 2.45828 2.47086 2.51376 2.53117 2.64889 2.65713 2.66695 2.68726 2.71811 2.75030 2.83353 2.86707 3.07421 3.07610 3.09784 3.10635 3.10679 3.13127 3.16010 3.18037 3.19637 3.19866 3.23167 3.25968 3.27990 3.29304 3.29956 3.30222 3.32776 3.44498 3.60029 3.65853 3.69236 3.69708 3.71062 3.76815 3.78275 3.79786 3.80358 3.81141 3.83012 3.84097 3.86288 3.86962 3.88276 3.89054 3.89588 3.90442 3.91518 3.95210 3.96871 4.07694 4.23550 4.25415 4.38089 4.63873 4.66533 4.95367 4.96276 4.97449 4.98449 5.00343 5.06763 5.32589 5.35403 5.36346 5.36491 5.37393 5.52010 5.60119 5.61820 5.63494 5.64061 5.65042 5.79281 6.29574 6.32521 6.37203 6.40521 6.43397 6.44925 6.49071 6.63215 6.68734 14.53713 49.84963 49.85552 49.87075 49.87924 49.91881 49.95134 66.81932 66.83568 66.84112 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 0.918870 -0.385197 -0.403454 -0.360095 -0.867682 0.559519 0.526513 0.298297 0.294656 0.273693 -0.684303 0.408396 -0.712534 0.375084 0.286900 0.390444 -0.573571 0.267259 -0.600306 0.285505 -0.577774 0.279779 -0.00000 -0.3293 0.2321 -0.0679 0.4086 -50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676 5.3854 -10.9229 5.5375 7.5187 -1.5916 5.6676 -21.4972 -21.9750 7.2554 -14.3969 -4.1967 -3.9139 12.8271 7.2195 2.3549 -21.1616 -1622.6460 -643.0702 -344.8281 118.5343 54.6721 31.9190 14.6008 -66.8109 20.4674 -315.1205 -211.3346 -158.8461 64.9440 2.9648 14.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500197 RMSD=1.293e-09 PG=C01 [X(B1F3H12O6)] 0 0.2390245025 0.853431301 -0.3357091437 0 1.4426546891 1.3029652686 0.2097118316 0 -0.7721769125 0.8426849437 0.6532909634 0 -0.1754696879 1.6300075725 -1.4183612532 0 0.4636214902 -0.5529626 -0.8310376501 0 0.7950087767 -1.224426075 -0.0936815451 0 -0.2976080302 -0.9328411853 -1.3735540231 0 2.8488397748 0.4515265786 1.100778253 0 -1.9808369228 1.5018419437 -1.8902509976 0 -0.4901965134 -0.7009717372 3.6023408228 0 -1.5849740462 -1.390367386 -2.1771193639 0 -2.1704681928 -0.5982489952 -2.2303898693 0 1.2847633725 -2.0339787962 1.0044004692 0 2.1323845561 -1.6220057509 1.2725114251 0 -1.4926359808 -1.7343447457 -3.0706003087 0 0.6655937209 -1.8736010916 1.7482658892 0 -2.7925529996 1.0209304054 -2.1239347203 0 -3.4280132297 1.2293037937 -1.4318912422 0 3.312701445 -0.2775451455 1.5432535385 0 4.235341976 -0.2180072927 1.2798964018 0 -0.6158278786 -1.0352588144 2.7095756488 0 -0.8035690124 -0.2632323482 2.1506383389 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:.239,.8534,-.3357;1.4427,1.303,.2097;-.7722,.8427,.6533;-.1755,1.63,-1.4184;.4636,-.553,-.831;.795,-1.2244,-.0937;-.2976,-.9328,-1.3736;2.8488,.4515,1.1008;-1.9808,1.5018,-1.8903;-.4902,-.701,3.6023;-1.585,-1.3904,-2.1771;-2.1705,-.5982,-2.2304;1.2848,-2.034,1.0044;2.1324,-1.622,1.2725;-1.4926,-1.7343,-3.0706;.6656,-1.8736,1.7483;-2.7926,1.0209,-2.1239;-3.428,1.2293,-1.4319;3.3127,-.2775,1.5433;4.2353,-.218,1.2799;-.6158,-1.0353,2.7096;-.8036,-.2632,2.1506; 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 CONF14 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 46 678.4208234244 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) -0.0214251166 0.000000 1.395812 0.000000 1.414484 2.305233 0.000000 1.395354 2.318600 2.295143 0.000000 1.507892 2.342250 2.382910 2.349201 0.000000 2.164529 2.626633 2.699442 3.293083 1.050892 0.000000 2.134447 3.245624 2.736021 2.566149 1.009010 1.707895 0.000000 3.006020 1.869841 3.669470 4.108689 3.229579 2.907537 4.235437 0.000000 2.786543 4.021155 2.892223 1.870416 3.364451 4.285501 3.004649 5.777127 0.000000 4.296064 4.388805 3.340551 5.544364 4.537237 3.947954 4.985016 4.328421 6.102701 0.000000 3.428177 4.702929 3.695725 3.418345 2.590353 3.167423 1.585042 5.813423 2.933236 5.922496 0.000000 3.391585 4.756403 3.513848 3.099119 2.983063 3.708325 2.086558 6.114913 2.135892 6.070800 0.986455 0.000000 3.350612 3.433898 3.553797 4.628915 2.497302 1.449489 3.061220 2.938258 5.616510 3.417116 4.332632 4.946091 0.000000 3.506989 3.187589 3.859354 4.810673 2.890076 1.952723 3.658070 2.200531 6.056408 3.626891 5.076649 5.642069 0.979830 0.000000 4.144257 5.348049 4.585576 3.972869 3.199726 3.788850 2.224964 6.405220 3.479148 6.826484 0.961850 1.567202 4.940583 5.658269 0.000000 3.458557 3.614076 3.262570 4.796894 2.904769 1.957280 3.399786 3.254539 5.624590 2.479618 4.550519 5.049700 0.981034 1.562408 5.281933 0.000000 3.523673 4.843804 3.438993 2.778117 3.840754 4.694055 3.256539 6.522906 0.971991 6.407497 2.697301 1.737833 5.978583 6.540334 3.190220 5.943991 0.000000 3.845785 5.140398 3.398665 3.277161 4.322305 5.064140 3.804959 6.813093 1.542300 6.140051 3.288592 2.357747 6.228547 6.808949 3.900547 6.041443 0.962369 0.000000 3.775857 2.788086 4.328184 4.957546 3.718921 3.148796 4.687378 0.970823 6.555663 4.345246 6.250342 6.663962 2.736413 1.809426 6.819177 3.097839 7.239367 7.520593 0.000000 4.441702 3.355258 5.156835 5.490994 4.335218 3.838683 5.300889 1.550080 7.186696 5.287506 6.870332 7.314444 3.475567 2.528576 7.350907 3.962760 7.906475 8.256847 0.961336 0.000000 3.683976 3.994241 2.789162 4.933297 3.732796 3.143962 4.096792 4.099107 5.427572 0.961541 4.994510 5.197225 2.741772 3.156279 5.887949 1.808031 5.685848 5.494395 4.167467 5.123059 0.000000 2.918195 3.356440 1.861743 4.088597 3.252708 2.918273 3.622748 3.866934 4.564015 1.548308 4.539880 4.601528 2.968255 3.352193 5.468118 2.216671 4.886421 4.685071 4.160866 5.113791 0.971433 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:.2429,-.8649,.2603;-.8954,-1.6658,.3657;.3184,.0245,1.3576;1.4159,-1.6172,.188;.1208,-.07,-1.0153;-.7426,.5262,-1.0734;.9517,.442,-1.2712;-2.6738,-1.451,-.1706;3.006,-.718,.5894;-2.1479,2.0843,2.2709;2.3194,1.2046,-1.5167;2.9393,.8871,-.8182;-1.9869,1.2692,-1.0437;-2.6925,.5914,-.9894;2.7725,1.1124,-2.3601;-1.998,1.7326,-.1791;3.6489,.0057,.5008;3.6936,.4229,1.3669;-3.4499,-.9828,-.5182;-3.9306,-1.612,-1.0634;-1.5357,2.1011,1.5296;-.8734,1.4122,1.7041; 1.1490211 0.5594430 0.5105545 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= 4.14D-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 -783.554842904545 -783.592543343493 -0.037700438948 -783.592742513170 -0.000199169677 -783.593017522978 -0.000275009807 -783.593035724355 -0.000018201377 -783.593036916307 -0.000001191953 -783.593036990387 -0.000000074079 -783.593037002567 -0.000000012180 -783.593037002595 -0.000000000029 -783.593037002742 -0.000000000146 -783.593037003 10 7.810573390105e+02 -3.216458547583e+03 9.734087732620e+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. PT1377.200S Fri Sep 30 02:07:57 2022 -24.65468 -24.65449 -24.65285 -19.16989 -19.15105 -19.14842 -19.14483 -19.14285 -19.13745 -6.86680 -1.21050 -1.16965 -1.16510 -1.07089 -1.04436 -1.03746 -1.03166 -1.02942 -1.01814 -0.59969 -0.59523 -0.56785 -0.56444 -0.56069 -0.55538 -0.54526 -0.53057 -0.51064 -0.50536 -0.45248 -0.44296 -0.43315 -0.42395 -0.41737 -0.41686 -0.40857 -0.40188 -0.39690 -0.38732 -0.38079 -0.37020 -0.35287 -0.34436 -0.34221 -0.33888 -0.33079 -0.01444 0.00096 0.01635 0.02691 0.05074 0.06353 0.07951 0.09102 0.09617 0.11195 0.11740 0.12781 0.12892 0.14256 0.14479 0.15047 0.15497 0.16081 0.16907 0.17080 0.17972 0.18112 0.19365 0.19606 0.20151 0.20687 0.21799 0.22476 0.22866 0.23947 0.24873 0.25109 0.25182 0.26311 0.26561 0.27340 0.28006 0.28631 0.28904 0.30116 0.30900 0.31249 0.32062 0.33489 0.33911 0.34222 0.36686 0.37193 0.37889 0.39225 0.39838 0.40502 0.41158 0.43141 0.44464 0.44979 0.46768 0.47403 0.48270 0.49305 0.50272 0.50600 0.52275 0.52725 0.53431 0.54071 0.54896 0.55719 0.57219 0.59855 0.60407 0.62406 0.63137 0.64613 0.65562 0.66358 0.67008 0.68413 0.69065 0.70532 0.71011 0.71149 0.74368 0.77080 0.77613 0.78097 0.78503 0.80614 0.80907 0.81163 0.82859 0.83695 0.84280 0.86207 0.86665 0.89281 0.89494 0.90585 0.91524 0.92675 0.93857 0.94060 0.95677 0.95966 0.97589 0.98829 0.99411 1.01050 1.01811 1.03101 1.03369 1.04765 1.06170 1.06226 1.07120 1.08136 1.10081 1.10338 1.12253 1.13083 1.14141 1.14670 1.14933 1.15438 1.16949 1.17518 1.18666 1.19178 1.20186 1.21315 1.23858 1.24258 1.24824 1.25785 1.27267 1.28416 1.29521 1.30077 1.31346 1.32310 1.32993 1.34089 1.34687 1.35938 1.37195 1.37948 1.38722 1.40185 1.41961 1.42597 1.43498 1.44438 1.44929 1.46195 1.49629 1.50551 1.51377 1.51879 1.53067 1.55576 1.55941 1.56038 1.57756 1.58672 1.59180 1.60813 1.61571 1.64115 1.64877 1.68110 1.69117 1.70428 1.72120 1.74926 1.76807 1.76949 1.77990 1.79909 1.81869 1.82821 1.84389 1.87404 1.91849 1.98108 1.98946 2.04443 2.07697 2.09173 2.10526 2.15089 2.17327 2.18295 2.19609 2.24061 2.26148 2.29137 2.31492 2.37210 2.41085 2.52587 2.55249 2.60556 2.65799 2.67487 2.70374 2.72611 2.74180 2.75013 2.76786 2.77833 2.78563 2.80063 2.83378 2.85173 2.87285 2.89623 2.97900 3.06191 3.10812 3.12297 3.13776 3.14801 3.17336 3.20384 3.24174 3.24599 3.28192 3.29416 3.31056 3.32656 3.33877 3.35523 3.37175 3.38684 3.39836 3.40738 3.42399 3.43579 3.44248 3.44981 3.45772 3.46810 3.48459 3.49900 3.50197 3.50928 3.53416 3.61867 3.64821 3.68534 3.70638 3.72186 3.72456 3.75443 3.81287 3.85031 3.98612 3.99858 4.00810 4.01335 4.02276 4.08661 4.10520 4.13911 4.15005 4.16634 4.23291 4.24320 4.27893 4.28410 4.30095 4.31362 4.32473 4.34675 4.39725 4.60145 4.61030 4.61479 4.62142 4.65246 4.65815 4.68392 4.70316 4.70846 4.71331 4.73416 4.74987 4.75885 4.76410 4.78405 4.79661 4.80821 4.82277 4.83924 4.86859 4.90250 4.92308 4.92857 4.95822 4.99548 5.02911 5.03521 5.05714 5.06545 5.07665 5.08459 5.10042 5.10156 5.10794 5.13026 5.14000 5.14505 5.16755 5.17833 5.20434 5.22081 5.24435 5.25192 5.27231 5.28149 5.29039 5.30645 5.32082 5.32745 5.36472 5.37568 5.38997 5.41752 5.42976 5.44414 5.45267 5.45596 5.47788 5.50230 5.52226 5.53186 5.53413 5.57322 5.58005 5.59081 5.61368 5.64756 5.65136 5.68404 5.70438 5.74412 5.75624 5.75893 5.76776 5.77270 5.78489 5.80334 5.85384 5.92377 6.09101 6.40445 6.47450 6.51202 6.51584 6.55183 6.60032 6.63906 6.64625 6.64933 6.66995 6.69150 6.71691 6.73155 6.74808 6.77108 6.77177 6.86351 6.88884 6.91518 6.94101 6.94814 6.96292 6.98188 6.98245 7.00218 7.01295 7.02257 7.04077 7.04496 7.07843 7.11991 7.14130 7.18973 7.22502 7.33997 7.36706 7.41761 7.45404 7.47233 7.64902 8.03553 8.05152 14.33532 14.34399 14.35488 14.36956 14.37926 14.38569 14.38954 14.41019 14.41411 14.42667 14.43275 14.43818 14.44770 14.45576 14.45889 14.46911 14.48203 14.58159 14.64982 14.65183 14.65664 14.66028 14.69256 14.79331 14.92447 15.03276 15.04408 15.06373 15.06679 15.07040 16.02075 19.33344 19.35505 19.36978 19.37551 19.38023 19.38625 19.40717 19.43162 19.45341 19.48454 19.53315 19.57873 19.58491 19.63467 19.65460 49.98055 49.98610 49.98893 50.00259 50.04830 50.10708 66.98615 67.06606 67.07873 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 1.249882 -0.462983 -0.485668 -0.406305 -1.094159 0.667270 0.575243 0.369669 0.321173 0.235923 -0.688739 0.442626 -0.738863 0.367051 0.240537 0.376302 -0.575442 0.233194 -0.617355 0.240053 -0.590557 0.341148 -0.00000 -0.2953 0.4107 -0.1755 0.5355 -50.1825 -66.1827 -50.6976 7.0637 -1.5580 5.3266 5.5051 -10.4951 4.9900 7.0637 -1.5580 5.3266 -20.3258 -19.9657 6.3951 -13.9496 -3.2507 -4.1805 12.3047 7.2730 2.2479 -20.3479 -1597.0128 -634.5652 -346.3749 114.3148 52.8253 28.1665 13.9765 -64.7705 18.5847 -316.0649 -213.8654 -157.9073 63.8022 2.3190 13.9223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.593037 RMSD=2.396e-09 Dipole=0.028086,-0.1900272,0.0864968 Quadrupole=5.8036825,-8.7559566,2.9522741,-1.7611155,1.0560868,5.1532129 PG=C01 [X(B1F3H12O6)] 0 0.2390245025 0.853431301 -0.3357091437 0 1.4426546891 1.3029652686 0.2097118316 0 -0.7721769125 0.8426849437 0.6532909634 0 -0.1754696879 1.6300075725 -1.4183612532 0 0.4636214902 -0.5529626 -0.8310376501 0 0.7950087767 -1.224426075 -0.0936815451 0 -0.2976080302 -0.9328411853 -1.3735540231 0 2.8488397748 0.4515265786 1.100778253 0 -1.9808369228 1.5018419437 -1.8902509976 0 -0.4901965134 -0.7009717372 3.6023408228 0 -1.5849740462 -1.390367386 -2.1771193639 0 -2.1704681928 -0.5982489952 -2.2303898693 0 1.2847633725 -2.0339787962 1.0044004692 0 2.1323845561 -1.6220057509 1.2725114251 0 -1.4926359808 -1.7343447457 -3.0706003087 0 0.6655937209 -1.8736010916 1.7482658892 0 -2.7925529996 1.0209304054 -2.1239347203 0 -3.4280132297 1.2293037937 -1.4318912422 0 3.312701445 -0.2775451455 1.5432535385 0 4.235341976 -0.2180072927 1.2798964018 0 -0.6158278786 -1.0352588144 2.7095756488 0 -0.8035690124 -0.2632323482 2.1506383389