Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-BF3 CONF15 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:.5514,.466,.5355;-.3909,-.0386,1.4469;.2601,1.7876,.2318;1.8281,.3304,1.0603;.4874,-.3196,-.7492;.7818,-1.291,-.6815;-.4062,-.2152,-1.3113;-.4566,2.694,-1.5047;-2.3481,.1487,.886;2.0735,-1.4276,2.0559;-1.6057,.0541,-2.004;-2.2925,.094,-1.3035;1.2548,-2.7325,-.4386;1.4716,-2.7541,.5229;-1.497,.979,-2.3088;2.0664,-2.9495,-.9026;-3.0725,.3725,.2892;-3.2244,1.3096,.4293;-.9422,2.6957,-2.3376;-.2894,2.8827,-3.0145;1.819,-2.3521,2.1675;.9868,-2.3085,2.6453; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212253/Gau-19530.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212253/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF15/ #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 CONF15 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 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4048 1.387 1.387 1.5072 1.0173 1.0608 1.5365 1.4112 0.9641 0.9648 0.9654 0.9818 0.9799 1.7952 0.986 0.9597 1.7282 1.8043 0.9596 0.9588 0.9606 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 11 6 6 14 11 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 14 22 22 110.0807 109.6856 109.7181 111.6727 107.5251 108.1006 115.3801 115.8567 111.899 104.6043 103.7986 105.1376 160.6067 104.0259 113.3341 106.2948 159.5743 100.7486 104.7758 110.4744 98.0119 105.5037 113.9633 99.544 104.0383 108.0438 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 13 5 5 13 6 7 14 6 7 14 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 174.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7531 165.6303 178.9934 182.4483 183.2426 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 15 7 12 11 11 18 6 6 16 16 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -66.68 66.844 173.6067 -52.8693 52.8988 -173.5771 -39.3229 69.715 96.0964 -154.8657 0.3994 -113.7126 -133.9896 111.8984 31.3697 -77.6456 -29.3321 80.2652 -34.3793 75.9842 -110.3634 -32.0141 74.3051 84.6652 -169.0156 -2.9684 108.0063 -110.9748 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 456 302 678.7756852934 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= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00129 0.00173 0.00443 0.00528 0.00815 0.00916 0.01520 0.01654 0.02198 0.02402 0.02752 0.03242 0.03698 0.03916 0.04377 0.04649 0.05038 0.05418 0.06017 0.06207 0.06329 0.07006 0.07439 0.08056 0.08662 0.10776 0.11534 0.11702 0.12676 0.13183 0.14638 0.15004 0.16042 0.16127 0.16745 0.18073 0.21856 0.25247 0.25327 0.27086 0.31749 0.36515 0.37862 0.42065 0.45046 0.45618 0.50227 0.50910 0.52198 0.54583 0.54625 0.55194 0.55396 0.55625 0.55782 0.58293 0.71494 1.14226 1.52527 -2.46369011e-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 2.67290 2.63769 2.63679 2.84960 1.90671 1.98584 2.99539 2.73920 1.83458 1.83572 1.83679 1.85389 1.85158 3.41630 1.86412 1.81763 3.28417 3.41963 1.81705 1.81665 1.81862 1.92379 1.91179 1.90613 1.96072 1.87574 1.88432 1.99925 1.99599 1.95472 1.84397 1.83863 1.84395 2.75546 1.85199 2.09028 1.86923 2.73247 1.77181 1.85788 2.16771 1.74994 1.86211 2.25468 1.74839 1.84561 2.07316 3.03978 3.05494 2.85370 3.09939 3.19331 3.19657 -1.21048 1.07961 2.98580 -1.00729 0.86700 -3.12609 -0.86223 1.06658 1.44251 -2.91187 -0.09724 -2.19753 -2.37841 1.80449 0.30949 -1.63377 -0.56267 1.38435 0.02012 2.10057 -2.08045 -0.29514 1.64110 1.89309 -2.45385 0.16460 2.28712 -2.12252 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00008 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00017 0.00001 -0.00000 0.00001 0.00012 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00000 0.00009 0.00003 -0.00007 0.00004 -0.00002 0.00002 -0.00004 -0.00008 0.00028 0.00005 0.00003 0.00004 -0.00000 0.00028 -0.00002 -0.00001 -0.00016 -0.00005 -0.00001 -0.00026 -0.00008 -0.00003 0.00006 -0.00013 0.00003 -0.00013 0.00004 0.00005 0.00003 0.00004 -0.00001 0.00000 0.00005 0.00007 0.00014 0.00016 0.00003 -0.00015 0.00004 -0.00014 -0.00032 -0.00033 0.00031 0.00035 0.00052 0.00073 -0.00021 -0.00013 -0.00024 0.00023 0.00011 -0.00043 -0.00059 0.00016 -0.00006 0.00002 0.00007 -0.00004 -0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00011 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00006 0.00000 0.00001 -0.00008 0.00009 0.00003 0.00003 0.00010 0.00002 0.00002 0.00006 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00014 -0.00002 0.00002 -0.00007 -0.00009 -0.00007 -0.00013 -0.00011 -0.00008 -0.00006 -0.00017 -0.00014 -0.00017 -0.00014 0.00002 -0.00013 0.00002 -0.00013 0.00012 0.00009 -0.00006 0.00001 0.00011 0.00019 -0.00008 -0.00006 -0.00005 0.00002 0.00004 0.00011 0.00016 -0.00005 0.00001 -0.00002 0.00008 -0.00007 0.00001 0.00001 -0.00007 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00024 -0.00000 -0.00001 0.00003 0.00023 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00008 0.00003 -0.00005 0.00010 -0.00002 0.00003 -0.00012 0.00001 0.00030 0.00008 0.00013 0.00007 0.00001 0.00034 -0.00001 0.00000 -0.00014 -0.00002 0.00001 -0.00025 -0.00005 -0.00008 -0.00007 -0.00015 0.00005 -0.00020 -0.00005 -0.00002 -0.00010 -0.00007 -0.00010 -0.00006 -0.00012 -0.00007 -0.00002 0.00002 0.00005 -0.00027 0.00005 -0.00027 -0.00021 -0.00024 0.00025 0.00036 0.00063 0.00092 -0.00029 -0.00019 -0.00030 0.00025 0.00015 -0.00032 -0.00042 0.00010 2.67291 2.63767 2.63687 2.84952 1.90672 1.98585 2.99532 2.73925 1.83459 1.83574 1.83680 1.85392 1.85157 3.41607 1.86412 1.81762 3.28421 3.41986 1.81705 1.81665 1.81862 1.92380 1.91176 1.90614 1.96070 1.87579 1.88430 1.99933 1.99602 1.95467 1.84406 1.83861 1.84398 2.75534 1.85200 2.09058 1.86931 2.73260 1.77187 1.85790 2.16805 1.74992 1.86211 2.25454 1.74837 1.84562 2.07291 3.03973 3.05486 2.85363 3.09924 3.19336 3.19636 -1.21053 1.07959 2.98570 -1.00736 0.86691 -3.12615 -0.86234 1.06651 1.44248 -2.91185 -0.09719 -2.19781 -2.37835 1.80422 0.30928 -1.63401 -0.56242 1.38471 0.02075 2.10149 -2.08074 -0.29533 1.64081 1.89334 -2.45370 0.16429 2.28670 -2.12241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001670 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.231928e-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 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4144 1.3958 1.3953 1.5079 1.009 1.0509 1.5851 1.4495 0.9708 0.9714 0.972 0.981 0.9798 1.8078 0.9864 0.9618 1.7379 1.8096 0.9615 0.9613 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 14 11 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 14 22 22 110.2249 109.5376 109.2132 112.3413 107.4721 107.9634 114.5484 114.3617 111.9975 105.6516 105.3456 105.6505 157.8762 106.1114 119.764 107.099 156.5591 101.5172 106.4489 124.2005 100.264 106.6908 129.1834 100.1753 105.7456 118.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 6 7 14 6 7 13 11 21 13 11 10 8 1 10 8 -1 -1 -1 -2 -2 174.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0353 163.5051 177.582 182.9632 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 15 7 12 11 11 18 6 6 16 16 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 -69.3556 61.8572 171.0736 -57.7135 49.6756 -179.1115 -49.402 61.1105 82.6495 -166.8381 -5.5714 -125.9093 -136.2726 103.3895 17.7322 -93.608 -32.2386 79.3177 1.1527 120.354 -119.2013 -16.9102 94.0281 108.4663 -140.5953 9.4311 131.0423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0218179585 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:.5514,.466,.5355;-.3909,-.0386,1.4469;.2601,1.7876,.2318;1.8281,.3304,1.0603;.4874,-.3196,-.7492;.7818,-1.291,-.6815;-.4061,-.2152,-1.3113;-.4566,2.694,-1.5047;-2.3481,.1487,.886;2.0735,-1.4276,2.0559;-1.6057,.0541,-2.004;-2.2925,.094,-1.3035;1.2548,-2.7325,-.4387;1.4716,-2.7541,.5229;-1.497,.979,-2.3088;2.0664,-2.9495,-.9026;-3.0725,.3725,.2892;-3.2244,1.3096,.4293;-.9422,2.6957,-2.3376;-.2894,2.8827,-3.0145;1.819,-2.3521,2.1675;.9868,-2.3085,2.6453; 0.000000 1.404764 0.000000 1.386986 2.288017 0.000000 1.387002 2.282501 2.295301 0.000000 1.507179 2.381937 2.335440 2.343996 0.000000 2.149596 2.733833 3.253266 2.599506 1.017271 0.000000 2.188949 2.763920 2.614644 3.303666 1.060815 1.721959 0.000000 3.184727 4.022828 2.085847 4.169618 3.247097 4.253398 2.916088 0.000000 2.937847 2.044602 3.149033 4.183836 3.306616 3.784979 2.954953 3.971303 0.000000 2.865994 2.893749 4.117383 2.035160 3.407631 3.029895 4.353907 6.005543 4.837838 0.000000 3.357357 3.659670 3.388977 4.610609 2.468914 3.042812 1.411169 2.922132 2.985284 5.675830 0.000000 3.407037 3.346381 3.426496 4.756342 2.864667 3.428762 1.911538 3.189144 2.190840 5.715140 0.981787 0.000000 3.416720 3.677137 4.676577 3.457927 2.551003 1.536480 3.139593 5.789008 4.799738 2.931897 4.289325 4.617429 0.000000 3.349007 3.420108 4.709519 3.151240 2.917870 2.016726 3.651894 6.124650 4.811329 2.114728 4.872530 5.061247 0.985957 0.000000 3.542473 4.045280 3.193100 4.777870 2.838441 3.604744 1.900332 2.161040 3.408837 6.131145 0.979914 1.557756 4.984541 5.546878 0.000000 4.003598 4.475776 5.195188 3.829881 3.071362 2.109483 3.709028 6.211088 5.682109 3.327041 4.870261 5.331399 0.959701 1.556957 5.487159 0.000000 3.633520 2.949615 3.621046 4.961122 3.772386 4.308753 3.164929 3.930688 0.964841 5.730922 2.740753 1.795213 5.375593 5.520850 3.098351 6.234189 0.000000 3.870402 3.298739 3.522667 5.185080 4.221512 4.903731 3.646576 3.649325 1.524456 6.181108 3.180784 2.312730 6.095537 6.210899 3.254288 6.921482 0.959583 0.000000 3.931568 4.701354 2.978625 4.981482 3.695794 4.648524 3.132776 0.964131 4.342218 6.737867 2.744028 3.108259 6.156199 6.611351 1.804332 6.555905 4.103116 3.845187 0.000000 4.376033 5.333680 3.469840 5.253754 3.998678 4.900000 3.537173 1.530706 5.189046 7.061895 3.279445 3.836192 6.367906 6.883907 2.362250 6.635114 4.996117 4.790472 0.958810 0.000000 3.494465 3.279487 4.828382 2.901992 3.796182 3.212158 4.649616 6.642709 5.026020 0.965384 5.909251 5.910571 2.693498 1.728249 6.490664 3.137460 5.905739 6.470273 7.307509 7.661618 0.000000 3.512634 2.913223 4.809446 3.191235 3.965835 3.484897 4.687916 6.658131 4.500557 1.518069 5.823986 5.667326 3.124450 2.222149 6.443600 3.763498 5.405274 5.977912 7.320681 7.785252 0.960567 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:.3031,.8144,.3051;.535,-.0143,1.4154;-.8707,1.5315,.483;1.3912,1.6526,.1123;.1365,-.0289,-.9329;.9687,-.5306,-1.2339;-.7278,-.6433,-.9613;-2.7335,1.4102,-.4476;-.9991,-1.2709,1.9135;3.1637,.7099,.4463;-1.941,-1.3628,-.9178;-2.0175,-1.6631,.0138;2.2952,-1.226,-1.577;2.9118,-.9276,-.8679;-2.627,-.6707,-1.0208;2.6758,-.9303,-2.4069;-1.8597,-1.6925,1.8018;-2.484,-1.0848,2.2039;-3.4293,.9425,-.9237;-3.5074,1.39,-1.7681;3.669,-.1126,.4547;3.3954,-.546,1.2671; 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0.000000 1.414437 0.000000 1.395807 2.305200 0.000000 1.395327 2.295129 2.318593 0.000000 1.507941 2.382921 2.342232 2.349182 0.000000 2.134522 2.736142 3.245612 2.566151 1.008987 0.000000 2.164605 2.699502 2.626669 3.293070 1.050864 1.707829 0.000000 3.005857 3.669660 1.869803 4.108402 3.228977 4.234823 2.907042 0.000000 2.918096 1.861827 3.355938 4.088640 3.252836 3.623247 2.918383 3.866662 0.000000 2.786445 2.891800 4.021158 1.870668 3.364421 3.004668 4.285356 5.776894 4.563901 0.000000 3.350804 3.553979 3.434137 4.629010 2.497313 3.061137 1.449522 2.938208 2.968311 5.616329 0.000000 3.458462 3.262534 3.613847 4.796784 2.904697 3.399837 1.957254 3.254244 2.216571 5.624247 0.981038 0.000000 3.428271 3.695837 4.702972 3.418428 2.590374 1.585094 3.167353 5.812885 4.540590 2.933277 4.332449 4.550597 0.000000 3.391488 3.513646 4.756303 3.099168 2.982933 2.086486 3.708068 6.114334 4.601868 2.135867 4.945721 5.049459 0.986448 0.000000 3.507364 3.859858 3.188069 4.810908 2.890036 3.657908 1.952656 2.200722 3.352391 6.056446 0.979813 1.562399 5.076421 5.641761 0.000000 4.144453 4.585718 5.348240 3.972960 3.199967 2.225174 3.789035 6.404784 5.468891 3.479184 4.940654 5.282243 0.961846 1.567218 5.658219 0.000000 3.683809 2.789204 3.993615 4.933274 3.732839 4.097245 3.143970 4.098588 0.971422 5.427455 2.741645 1.807829 4.995243 5.197580 3.156177 5.888788 0.000000 4.295691 3.340600 4.387797 5.544164 4.537066 4.985334 3.947748 4.327554 1.548289 6.102593 3.416822 2.479308 5.923233 6.071214 3.626541 6.827295 0.961540 0.000000 3.775803 4.328485 2.788109 4.957330 3.718435 4.686852 3.148408 0.970819 4.160766 6.555474 2.736445 3.097719 6.249864 6.663438 1.809593 6.818810 4.167106 4.344525 0.000000 4.441892 5.157221 3.355420 5.490987 4.335255 5.300862 3.838892 1.550075 5.113727 7.186797 3.476189 3.963032 6.870343 7.314362 2.529225 7.351091 5.122763 5.286654 0.961331 0.000000 3.523507 3.438411 4.843715 2.778358 3.840676 3.256557 4.693792 6.522533 4.886190 0.971987 5.978188 5.943471 2.697397 1.737910 6.540152 3.190354 5.685634 6.407360 7.239027 7.906488 0.000000 3.844847 3.397142 5.139547 3.277061 4.321328 3.804166 5.062835 6.811929 4.683679 1.542269 6.226983 6.039692 3.288098 2.357354 6.807698 3.900245 5.492980 6.138838 7.519381 8.255969 0.962370 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:.243,.8649,.2604;.3187,-.0244,1.3576;-.8954,1.6657,.3659;1.4158,1.6174,.1878;.1207,.0701,-1.0152;.9516,-.4419,-1.2714;-.7426,-.5263,-1.0733;-2.6735,1.4508,-.1712;-.8736,-1.4117,1.7045;3.006,.7177,.5895;-1.9867,-1.2696,-1.0436;-1.9978,-1.7326,-.1787;2.3193,-1.2044,-1.5171;2.9391,-.887,-.8184;-2.6923,-.592,-.9898;2.7727,-1.1121,-2.3604;-1.5361,-2.1004,1.53;-2.1486,-2.083,2.2711;-3.4496,.9826,-.5189;-3.9307,1.6121,-1.0634;3.6486,-.0061,.501;3.6922,-.4239,1.3669; 1.1489778 0.5594438 0.5106105 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 -1.17944207e-01 1.78311178e-01 -5.55150918e-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 0.002197082 -0.000396079 -0.002440487 -0.006794396 -0.003920656 0.002529694 -0.004247355 0.007829776 -0.005257881 0.006426751 -0.004196262 0.002750513 -0.000788644 -0.002272044 -0.001952438 -0.000937328 0.003680639 0.000344570 0.002915447 0.000079419 0.002327257 0.003207553 -0.000027867 0.005795308 0.004593676 -0.000980143 0.003986574 0.001218336 0.005732640 -0.000375637 -0.001242121 -0.000555559 -0.001196480 -0.001488855 0.000097746 -0.000220949 -0.001280557 -0.000377763 -0.000590233 0.001196613 -0.001076473 0.001717943 -0.000878763 0.000747538 -0.000832345 0.002251169 -0.002084174 -0.001672431 -0.001103874 -0.002243558 -0.003152719 -0.001694330 0.003403670 0.001118768 -0.003497362 -0.002442979 -0.000802881 0.002292870 0.002179732 -0.002957492 0.000356872 -0.003028674 -0.002105217 -0.002702785 -0.000148928 0.002986559 0.007829776 0.002843560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550019323676 -783.550019740839 -0.000000417162 -783.550019743534 -0.000000002696 -783.550019744837 -0.000000001303 -783.550019745120 -0.000000000283 -783.550019745107 0.000000000014 -783.550019745 6 7.811831043482e+02 -3.216271238074e+03 9.731326535944e+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) PT22883.400S Fri Sep 30 01:52:04 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 0.904528 -0.406734 -0.382183 -0.369021 -0.928536 0.548177 0.569570 0.290310 0.288104 0.285654 -0.754192 0.408388 -0.687843 0.412667 0.391966 0.281872 -0.548731 0.261832 -0.554102 0.264827 -0.536674 0.260123 -0.00000 -24.65767 -24.65757 -24.65656 -19.17348 -19.15205 -19.14971 -19.14652 -19.14419 -19.13821 -6.87872 -1.21578 -1.17416 -1.16979 -1.07472 -1.04683 -1.04030 -1.03458 -1.03197 -1.02066 -0.60437 -0.59938 -0.57053 -0.56747 -0.56408 -0.55803 -0.54775 -0.53470 -0.51494 -0.50937 -0.45385 -0.44445 -0.43531 -0.42616 -0.41884 -0.41838 -0.40999 -0.40321 -0.39827 -0.38831 -0.38274 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05130 0.06491 0.08037 0.09265 0.09720 0.11461 0.11941 0.12894 0.13080 0.14468 0.14664 0.15113 0.15811 0.16303 0.17032 0.17195 0.18101 0.18574 0.19553 0.19851 0.20656 0.21428 0.22249 0.23132 0.24280 0.24568 0.25320 0.25492 0.26069 0.27154 0.27390 0.28284 0.28873 0.29376 0.29666 0.31180 0.31437 0.32302 0.33813 0.34472 0.35160 0.35456 0.37376 0.37893 0.39026 0.40741 0.41606 0.43075 0.46125 0.46677 0.48716 0.49231 0.49433 0.50943 0.52010 0.53494 0.54098 0.55010 0.55588 0.56739 0.58207 0.58635 0.61844 0.63159 0.63824 0.66073 0.68555 0.76208 0.90895 0.91762 0.93798 0.94351 0.96620 0.97285 0.98100 0.98692 0.99663 1.00350 1.01971 1.03046 1.03617 1.05563 1.06269 1.07759 1.08184 1.08990 1.10781 1.16787 1.21372 1.21976 1.23547 1.24442 1.25889 1.27617 1.29032 1.30805 1.31910 1.32673 1.33961 1.34751 1.35876 1.36602 1.37568 1.38990 1.39942 1.40702 1.41776 1.43601 1.43818 1.44326 1.46910 1.48017 1.49287 1.52381 1.54786 1.56054 1.56418 1.60479 1.61521 1.62794 1.63161 1.66542 1.70963 1.72354 1.73466 1.75012 1.75506 1.81463 1.87710 1.94064 1.96683 1.99867 2.00143 2.00518 2.03211 2.05421 2.07719 2.18981 2.20156 2.22960 2.25894 2.26709 2.27055 2.29015 2.30993 2.36195 2.39976 2.42196 2.45819 2.47088 2.51373 2.53144 2.64891 2.65714 2.66693 2.68732 2.71811 2.75036 2.83346 2.86712 3.07421 3.07608 3.09782 3.10632 3.10679 3.13126 3.16009 3.18033 3.19632 3.19861 3.23172 3.25968 3.27990 3.29309 3.29959 3.30220 3.32777 3.44498 3.60029 3.65852 3.69237 3.69708 3.71063 3.76813 3.78275 3.79785 3.80355 3.81140 3.83011 3.84095 3.86288 3.86960 3.88277 3.89052 3.89587 3.90443 3.91521 3.95211 3.96873 4.07693 4.23553 4.25419 4.38089 4.63870 4.66531 4.95362 4.96274 4.97452 4.98453 5.00343 5.06762 5.32592 5.35402 5.36353 5.36491 5.37397 5.52008 5.60118 5.61819 5.63496 5.64063 5.65041 5.79282 6.29572 6.32521 6.37200 6.40520 6.43397 6.44921 6.49071 6.63211 6.68729 14.53713 49.84966 49.85552 49.87078 49.87925 49.91882 49.95136 66.81931 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 0.918686 -0.403397 -0.385070 -0.360045 -0.867675 0.526467 0.559492 0.298265 0.279763 0.294640 -0.712498 0.390494 -0.684342 0.408392 0.375013 0.286930 -0.577736 0.273678 -0.600363 0.285566 -0.573472 0.267212 0.00000 -1.30508788e-01 -9.10979518e-02 -2.65639176e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3317 -0.2315 -0.0675 0.4101 -50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674 5.3834 -10.9218 5.5384 -7.5236 -1.6021 -5.6674 -21.6097 21.9854 7.2512 -14.3815 4.2088 -3.9373 12.8190 -7.2099 2.3476 21.1435 -1622.6541 -642.9699 -344.9460 -118.5508 54.3810 -31.9856 -14.5790 -66.8533 -20.4406 -315.0525 -211.3585 -158.9079 -64.9507 3.0092 -14.4093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.514E-9 1.054E-5 -3.6960019,2.0663349,1.629667,-5.7432719,-6.0320793,-4.500289 C01 [X(B1F3H12O6)] -0.1266769 0.0153167 -0.0987694 -0.000050677 -0.000018900 -0.000024192 0.000014755 0.000004696 -0.000007453 0.000004904 0.000009805 0.000000400 0.000029722 -0.000003671 0.000013793 0.000001879 0.000009110 0.000015169 0.000001572 -0.000001676 0.000000689 0.000002166 -0.000000326 -0.000005132 -0.000002383 -0.000000430 0.000001935 0.000000082 -0.000001400 0.000003954 0.000003027 -0.000001709 0.000000095 0.000002796 0.000008100 -0.000001329 -0.000023401 -0.000005783 -0.000003437 0.000007548 0.000004588 0.000004314 -0.000002716 -0.000008284 -0.000005824 0.000007270 -0.000013889 0.000015482 -0.000004952 0.000000884 0.000001655 0.000009947 0.000008401 -0.000008267 -0.000001943 -0.000002927 0.000003583 0.000003605 0.000013153 -0.000002295 -0.000002943 -0.000002836 -0.000002538 0.000001041 0.000006168 0.000002410 -0.000001298 -0.000003073 -0.000003012 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:.6782,.5283,.3684;-.3808,.2187,1.2534;.5874,1.8581,-.0462;1.8983,.2469,.9841;.5669,-.3378,-.8609;.7603,-1.3155,-.7037;-.3155,-.195,-1.4134;-.3228,2.712,-1.4385;-2.1853,.1664,.798;1.9549,-1.2872,2.0531;-1.5504,.126,-2.1013;-2.2518,.0911,-1.4163;1.0633,-2.8146,-.287;1.343,-2.7847,.6584;-1.4707,1.0704,-2.3501;1.7308,-3.317,-.7637;-2.9756,.077,.2403;-3.6087,.7268,.559;-.9439,2.7933,-2.1802;-.5262,3.3674,-2.8284;1.8214,-2.2326,2.2354;1.1824,-2.2724,2.9539; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-BF3 CONF15 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:.6782,.5283,.3684;-.3808,.2187,1.2534;.5874,1.8581,-.0462;1.8983,.2469,.9841;.5669,-.3378,-.8609;.7603,-1.3155,-.7037;-.3155,-.195,-1.4134;-.3228,2.7119,-1.4385;-2.1853,.1664,.798;1.9549,-1.2872,2.0531;-1.5504,.126,-2.1013;-2.2518,.0911,-1.4163;1.0633,-2.8146,-.287;1.343,-2.7847,.6584;-1.4707,1.0704,-2.3501;1.7308,-3.317,-.7637;-2.9756,.077,.2403;-3.6087,.7268,.559;-.9439,2.7933,-2.1802;-.5262,3.3674,-2.8284;1.8214,-2.2326,2.2354;1.1824,-2.2724,2.9539; Optimization 6Agua-BF3 CONF15 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/CONF15/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 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4144 1.3958 1.3953 1.5079 1.009 1.0509 1.5851 1.4495 0.9708 0.9714 0.972 0.981 0.9798 1.8078 0.9864 0.9618 1.7379 1.8096 0.9615 0.9613 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 6 6 14 11 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 14 22 22 110.2249 109.5376 109.2132 112.3413 107.4721 107.9634 114.5484 114.3617 111.9975 105.6516 105.3456 105.6505 157.8762 106.1114 119.764 107.099 156.5591 101.5172 106.4489 124.2005 100.264 106.6908 129.1834 100.1753 105.7456 118.7834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 5 5 13 6 7 14 6 7 14 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 174.1665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0353 163.5051 177.582 182.9632 183.1497 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 15 7 12 11 11 18 6 6 16 16 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -69.3556 61.8572 171.0736 -57.7135 49.6756 -179.1115 -49.402 61.1105 82.6495 -166.8381 -5.5714 -125.9093 -136.2726 103.3895 17.7322 -93.608 -32.2386 79.3177 1.1527 120.354 -119.2013 -16.9102 94.0281 108.4663 -140.5953 9.4311 131.0423 -121.6112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00310 0.00413 0.00468 0.00615 0.00800 0.01127 0.01152 0.01373 0.01514 0.01713 0.01871 0.02169 0.02344 0.02554 0.02774 0.03007 0.03135 0.03333 0.03424 0.03640 0.03924 0.04990 0.05229 0.05707 0.06661 0.07102 0.08117 0.08214 0.09275 0.09591 0.09869 0.11522 0.12259 0.14851 0.18910 0.20233 0.27841 0.29503 0.30043 0.34374 0.38501 0.39737 0.45714 0.46378 0.47719 0.49460 0.49563 0.49972 0.53959 0.54092 0.54213 0.54298 0.66056 0.94856 1.08309 Angle between quadratic step and forces= 75.56 degrees. 1 2 3 0.00132140 0.00000228 0.00000000 0.00000172 0.00000029 0.00000029 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 2.67290 2.63769 2.63679 2.84960 1.90671 1.98584 2.99539 2.73920 1.83458 1.83572 1.83679 1.85389 1.85158 3.41630 1.86412 1.81763 3.28417 3.41963 1.81705 1.81665 1.81862 1.92379 1.91179 1.90613 1.96072 1.87574 1.88432 1.99925 1.99599 1.95472 1.84397 1.83863 1.84395 2.75546 1.85199 2.09028 1.86923 2.73247 1.77181 1.85788 2.16771 1.74994 1.86211 2.25468 1.74839 1.84561 2.07316 3.03978 3.05494 2.85370 3.09939 3.19331 3.19657 -1.21048 1.07961 2.98580 -1.00729 0.86700 -3.12609 -0.86223 1.06658 1.44251 -2.91187 -0.09724 -2.19753 -2.37841 1.80449 0.30949 -1.63377 -0.56267 1.38435 0.02012 2.10057 -2.08045 -0.29514 1.64110 1.89309 -2.45385 0.16460 2.28712 -2.12252 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00006 0.00002 0.00016 -0.00012 0.00001 0.00001 -0.00006 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00012 -0.00017 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00008 0.00007 -0.00003 0.00001 0.00004 0.00007 0.00034 -0.00021 0.00007 -0.00106 0.00017 0.00021 0.00006 0.00113 0.00046 0.00014 0.00183 -0.00016 -0.00002 -0.00121 -0.00004 -0.00002 -0.00043 0.00003 -0.00018 -0.00029 -0.00008 -0.00007 -0.00021 -0.00032 -0.00016 -0.00042 -0.00027 -0.00035 -0.00020 -0.00128 -0.00117 -0.00112 -0.00101 0.00043 0.00005 0.00034 -0.00004 0.00007 0.00014 0.00171 0.00203 0.00143 0.00316 -0.00173 -0.00058 -0.00084 -0.00022 -0.00048 -0.00147 -0.00253 0.00106 -0.00006 0.00002 0.00016 -0.00012 0.00001 0.00001 -0.00006 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00012 -0.00017 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00008 0.00007 -0.00003 0.00001 0.00004 0.00007 0.00034 -0.00021 0.00007 -0.00106 0.00017 0.00020 0.00006 0.00113 0.00046 0.00014 0.00183 -0.00016 -0.00002 -0.00121 -0.00004 -0.00002 -0.00043 0.00003 -0.00018 -0.00029 -0.00008 -0.00007 -0.00021 -0.00032 -0.00016 -0.00042 -0.00027 -0.00035 -0.00020 -0.00128 -0.00117 -0.00112 -0.00101 0.00043 0.00005 0.00034 -0.00004 0.00007 0.00014 0.00171 0.00203 0.00143 0.00316 -0.00173 -0.00058 -0.00084 -0.00022 -0.00048 -0.00147 -0.00253 0.00106 2.67284 2.63771 2.63694 2.84947 1.90671 1.98586 2.99533 2.73920 1.83458 1.83572 1.83679 1.85387 1.85159 3.41634 1.86410 1.81761 3.28429 3.41946 1.81703 1.81665 1.81862 1.92381 1.91175 1.90618 1.96065 1.87581 1.88429 1.99925 1.99603 1.95480 1.84431 1.83842 1.84402 2.75440 1.85216 2.09048 1.86929 2.73360 1.77227 1.85803 2.16954 1.74978 1.86209 2.25346 1.74835 1.84559 2.07273 3.03981 3.05477 2.85341 3.09931 3.19324 3.19636 -1.21080 1.07945 2.98538 -1.00756 0.86665 -3.12628 -0.86351 1.06541 1.44138 -2.91288 -0.09681 -2.19748 -2.37806 1.80445 0.30956 -1.63363 -0.56096 1.38638 0.02154 2.10373 -2.08218 -0.29572 1.64026 1.89288 -2.45433 0.16313 2.28459 -2.12146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007521 0.001322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.102163e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.4268862697 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) -0.0214258838 0.000000 1.414437 0.000000 1.395807 2.305200 0.000000 1.395327 2.295129 2.318593 0.000000 1.507941 2.382921 2.342232 2.349182 0.000000 2.134522 2.736142 3.245612 2.566151 1.008987 0.000000 2.164605 2.699502 2.626669 3.293070 1.050864 1.707829 0.000000 3.005857 3.669660 1.869803 4.108402 3.228977 4.234823 2.907042 0.000000 2.918096 1.861827 3.355938 4.088640 3.252836 3.623247 2.918383 3.866662 0.000000 2.786445 2.891800 4.021158 1.870668 3.364421 3.004668 4.285356 5.776894 4.563901 0.000000 3.350804 3.553979 3.434137 4.629010 2.497313 3.061137 1.449522 2.938208 2.968311 5.616329 0.000000 3.458462 3.262534 3.613847 4.796784 2.904697 3.399837 1.957254 3.254244 2.216571 5.624247 0.981038 0.000000 3.428271 3.695837 4.702972 3.418428 2.590374 1.585094 3.167353 5.812885 4.540590 2.933277 4.332449 4.550597 0.000000 3.391488 3.513646 4.756303 3.099168 2.982933 2.086486 3.708068 6.114334 4.601868 2.135867 4.945721 5.049459 0.986448 0.000000 3.507364 3.859858 3.188069 4.810908 2.890036 3.657908 1.952656 2.200722 3.352391 6.056446 0.979813 1.562399 5.076421 5.641761 0.000000 4.144453 4.585718 5.348240 3.972960 3.199967 2.225174 3.789035 6.404784 5.468891 3.479184 4.940654 5.282243 0.961846 1.567218 5.658219 0.000000 3.683809 2.789204 3.993615 4.933274 3.732839 4.097245 3.143970 4.098588 0.971422 5.427455 2.741645 1.807829 4.995243 5.197580 3.156177 5.888788 0.000000 4.295691 3.340600 4.387797 5.544164 4.537066 4.985334 3.947748 4.327554 1.548289 6.102593 3.416822 2.479308 5.923233 6.071214 3.626541 6.827295 0.961540 0.000000 3.775803 4.328485 2.788109 4.957330 3.718435 4.686852 3.148408 0.970819 4.160766 6.555474 2.736445 3.097719 6.249864 6.663438 1.809593 6.818810 4.167106 4.344525 0.000000 4.441892 5.157221 3.355420 5.490987 4.335255 5.300862 3.838892 1.550075 5.113727 7.186797 3.476189 3.963032 6.870343 7.314362 2.529225 7.351091 5.122763 5.286654 0.961331 0.000000 3.523507 3.438411 4.843715 2.778358 3.840676 3.256557 4.693792 6.522533 4.886190 0.971987 5.978188 5.943471 2.697397 1.737910 6.540152 3.190354 5.685634 6.407360 7.239027 7.906488 0.000000 3.844847 3.397142 5.139547 3.277061 4.321328 3.804166 5.062835 6.811929 4.683679 1.542269 6.226983 6.039692 3.288098 2.357354 6.807698 3.900245 5.492980 6.138838 7.519381 8.255969 0.962370 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:.243,.8649,.2604;.3187,-.0244,1.3576;-.8954,1.6657,.3659;1.4158,1.6174,.1878;.1207,.0701,-1.0152;.9516,-.4419,-1.2714;-.7426,-.5263,-1.0733;-2.6735,1.4508,-.1712;-.8736,-1.4117,1.7045;3.006,.7177,.5895;-1.9867,-1.2696,-1.0436;-1.9978,-1.7326,-.1787;2.3193,-1.2044,-1.5171;2.9391,-.887,-.8184;-2.6923,-.592,-.9898;2.7727,-1.1121,-2.3604;-1.5361,-2.1004,1.53;-2.1486,-2.083,2.2711;-3.4496,.9826,-.5189;-3.9307,1.6121,-1.0634;3.6486,-.0061,.501;3.6922,-.4239,1.3669; 1.1489778 0.5594438 0.5106105 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 -783.550019745115 -783.550019745 1 7.811831037406e+02 -3.216271227264e+03 9.731326433922e+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. 48 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 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 384 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. 74.077 -0.973 61.999 0.816 -0.144 62.353 81.358 -0.698 74.232 0.642 -1.018 75.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5971.600S Fri Sep 30 02:04:32 2022 -24.65767 -24.65757 -24.65656 -19.17348 -19.15205 -19.14971 -19.14652 -19.14419 -19.13821 -6.87873 -1.21578 -1.17416 -1.16979 -1.07472 -1.04683 -1.04030 -1.03458 -1.03197 -1.02066 -0.60437 -0.59938 -0.57053 -0.56747 -0.56408 -0.55803 -0.54775 -0.53470 -0.51494 -0.50937 -0.45385 -0.44445 -0.43531 -0.42616 -0.41884 -0.41838 -0.40999 -0.40321 -0.39827 -0.38831 -0.38274 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05130 0.06491 0.08037 0.09265 0.09720 0.11461 0.11941 0.12894 0.13080 0.14468 0.14664 0.15113 0.15811 0.16303 0.17032 0.17195 0.18101 0.18574 0.19553 0.19851 0.20656 0.21428 0.22249 0.23132 0.24280 0.24568 0.25320 0.25492 0.26069 0.27154 0.27390 0.28284 0.28873 0.29376 0.29666 0.31180 0.31437 0.32302 0.33813 0.34472 0.35160 0.35456 0.37376 0.37893 0.39026 0.40741 0.41606 0.43075 0.46125 0.46677 0.48716 0.49231 0.49433 0.50943 0.52010 0.53494 0.54098 0.55010 0.55588 0.56739 0.58207 0.58635 0.61844 0.63159 0.63824 0.66073 0.68555 0.76208 0.90895 0.91762 0.93798 0.94351 0.96620 0.97285 0.98100 0.98692 0.99663 1.00350 1.01971 1.03046 1.03617 1.05563 1.06269 1.07759 1.08184 1.08990 1.10781 1.16787 1.21372 1.21976 1.23547 1.24442 1.25889 1.27617 1.29032 1.30805 1.31910 1.32673 1.33961 1.34751 1.35876 1.36602 1.37568 1.38990 1.39942 1.40702 1.41776 1.43601 1.43818 1.44326 1.46910 1.48017 1.49287 1.52381 1.54786 1.56054 1.56418 1.60479 1.61521 1.62794 1.63161 1.66542 1.70963 1.72354 1.73466 1.75012 1.75506 1.81463 1.87710 1.94064 1.96683 1.99867 2.00143 2.00518 2.03211 2.05421 2.07719 2.18981 2.20156 2.22960 2.25894 2.26709 2.27055 2.29015 2.30993 2.36195 2.39976 2.42196 2.45819 2.47088 2.51373 2.53144 2.64891 2.65714 2.66693 2.68732 2.71811 2.75036 2.83346 2.86712 3.07421 3.07608 3.09782 3.10632 3.10679 3.13126 3.16009 3.18033 3.19632 3.19861 3.23172 3.25968 3.27990 3.29309 3.29959 3.30220 3.32777 3.44498 3.60029 3.65852 3.69237 3.69708 3.71063 3.76813 3.78275 3.79785 3.80355 3.81140 3.83011 3.84095 3.86288 3.86960 3.88277 3.89052 3.89587 3.90443 3.91521 3.95211 3.96873 4.07693 4.23553 4.25419 4.38089 4.63870 4.66531 4.95362 4.96274 4.97452 4.98453 5.00343 5.06762 5.32592 5.35402 5.36353 5.36491 5.37397 5.52008 5.60118 5.61819 5.63496 5.64063 5.65041 5.79282 6.29572 6.32521 6.37200 6.40520 6.43397 6.44921 6.49071 6.63211 6.68729 14.53713 49.84966 49.85552 49.87078 49.87925 49.91882 49.95136 66.81931 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 0.918686 -0.403397 -0.385070 -0.360045 -0.867675 0.526467 0.559492 0.298265 0.279763 0.294640 -0.712498 0.390494 -0.684342 0.408392 0.375013 0.286930 -0.577736 0.273678 -0.600363 0.285566 -0.573472 0.267212 -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 0.918686 -0.403397 -0.385070 -0.360045 0.218284 0.053009 0.010980 -0.024295 -0.016532 -0.011619 0.00000 -1.30508920e-01 -9.10976630e-02 -2.65640272e-02 7.40768657e+01 -9.72813082e-01 6.19994975e+01 8.15873909e-01 -1.43824737e-01 6.23532970e+01 -4.7849 -3.2365 0.0006 0.0007 0.0013 2.4019 21.1896 30.4127 40.6771 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 21.1873 30.4093 40.6737 43.3904 74.8843 93.2870 107.4487 137.0663 168.2119 186.6562 201.8103 212.8399 225.7906 227.2075 238.6133 241.3328 272.2785 280.7754 301.5520 332.0987 347.4116 366.0130 387.9824 399.3614 485.7709 495.8634 511.0574 534.1332 549.9267 564.3566 611.9210 623.5127 740.7147 783.0105 891.6401 915.0160 942.8217 988.3134 1050.4672 1082.6361 1297.8186 1376.1609 1624.0146 1630.8309 1634.2317 1651.8949 1694.4591 1740.2314 2299.8926 2983.3341 3407.1752 3515.4003 3545.3580 3695.4130 3700.8122 3714.7291 3880.4887 3881.7145 3892.5715 3896.4223 6.2419 5.0004 6.1179 5.0174 6.5678 8.4860 7.8849 5.2845 6.6310 7.2819 1.1604 1.2754 3.2296 1.1463 5.2221 5.1348 5.5740 6.2424 1.1736 1.0967 1.3703 1.9926 1.5636 5.7265 1.9150 6.9070 5.4884 1.8795 1.1268 1.1508 1.1125 1.0762 11.4853 1.0476 1.0855 1.1166 5.9601 1.2378 6.1371 3.6127 1.1259 1.1715 1.0805 1.0791 1.0830 1.0749 1.0726 1.0582 1.1117 1.0719 1.0637 1.0515 1.0792 1.0556 1.0557 1.0544 1.0678 1.0716 1.0729 1.0737 0.0017 0.0027 0.0060 0.0056 0.0217 0.0435 0.0536 0.0585 0.1105 0.1495 0.0278 0.0340 0.0970 0.0349 0.1752 0.1762 0.2435 0.2899 0.0629 0.0713 0.0974 0.1573 0.1387 0.5381 0.2663 1.0006 0.8446 0.3159 0.2008 0.2160 0.2454 0.2465 3.7127 0.3784 0.5084 0.5508 3.1215 0.7123 3.9901 2.4949 1.1173 1.3071 1.6790 1.6910 1.7041 1.7281 1.8145 1.8881 3.4645 5.6210 7.2752 7.6559 7.9922 8.4934 8.5187 8.5724 9.4735 9.5128 9.5779 9.6040 3.4931 3.5320 0.6846 4.0436 1.7391 0.5259 1.8445 1.9433 8.1368 8.9600 99.5576 130.6720 59.7509 101.0545 3.1033 40.6074 17.5554 31.5535 131.5522 82.4794 29.5677 46.6486 11.3595 142.5739 16.8462 44.7614 10.5026 94.3622 139.9386 100.6599 222.5864 206.7374 0.3695 22.0485 216.7827 214.4324 344.0350 44.5590 356.3020 308.4451 265.4657 87.5157 65.6372 84.5215 48.3921 20.4811 77.7010 51.9405 2781.9911 1564.3764 750.6808 418.0694 667.6220 378.5923 254.3376 321.8626 120.1284 72.5610 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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:.6782,.5283,.3684;-.3808,.2187,1.2534;.5874,1.8581,-.0462;1.8983,.2469,.9841;.5669,-.3378,-.8609;.7603,-1.3155,-.7037;-.3155,-.195,-1.4134;-.3228,2.7119,-1.4385;-2.1853,.1664,.798;1.9549,-1.2872,2.0531;-1.5504,.126,-2.1013;-2.2518,.0911,-1.4163;1.0633,-2.8146,-.287;1.343,-2.7847,.6584;-1.4707,1.0704,-2.3501;1.7308,-3.317,-.7637;-2.9756,.077,.2403;-3.6087,.7268,.559;-.9439,2.7933,-2.1802;-.5262,3.3674,-2.8284;1.8214,-2.2326,2.2354;1.1824,-2.2724,2.9539; 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 CONF15 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 46 678.4268862697 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) -0.0214258838 0.000000 1.414437 0.000000 1.395807 2.305200 0.000000 1.395327 2.295129 2.318593 0.000000 1.507941 2.382921 2.342232 2.349182 0.000000 2.134522 2.736142 3.245612 2.566151 1.008987 0.000000 2.164605 2.699502 2.626669 3.293070 1.050864 1.707829 0.000000 3.005857 3.669660 1.869803 4.108402 3.228977 4.234823 2.907042 0.000000 2.918096 1.861827 3.355938 4.088640 3.252836 3.623247 2.918383 3.866662 0.000000 2.786445 2.891800 4.021158 1.870668 3.364421 3.004668 4.285356 5.776894 4.563901 0.000000 3.350804 3.553979 3.434137 4.629010 2.497313 3.061137 1.449522 2.938208 2.968311 5.616329 0.000000 3.458462 3.262534 3.613847 4.796784 2.904697 3.399837 1.957254 3.254244 2.216571 5.624247 0.981038 0.000000 3.428271 3.695837 4.702972 3.418428 2.590374 1.585094 3.167353 5.812885 4.540590 2.933277 4.332449 4.550597 0.000000 3.391488 3.513646 4.756303 3.099168 2.982933 2.086486 3.708068 6.114334 4.601868 2.135867 4.945721 5.049459 0.986448 0.000000 3.507364 3.859858 3.188069 4.810908 2.890036 3.657908 1.952656 2.200722 3.352391 6.056446 0.979813 1.562399 5.076421 5.641761 0.000000 4.144453 4.585718 5.348240 3.972960 3.199967 2.225174 3.789035 6.404784 5.468891 3.479184 4.940654 5.282243 0.961846 1.567218 5.658219 0.000000 3.683809 2.789204 3.993615 4.933274 3.732839 4.097245 3.143970 4.098588 0.971422 5.427455 2.741645 1.807829 4.995243 5.197580 3.156177 5.888788 0.000000 4.295691 3.340600 4.387797 5.544164 4.537066 4.985334 3.947748 4.327554 1.548289 6.102593 3.416822 2.479308 5.923233 6.071214 3.626541 6.827295 0.961540 0.000000 3.775803 4.328485 2.788109 4.957330 3.718435 4.686852 3.148408 0.970819 4.160766 6.555474 2.736445 3.097719 6.249864 6.663438 1.809593 6.818810 4.167106 4.344525 0.000000 4.441892 5.157221 3.355420 5.490987 4.335255 5.300862 3.838892 1.550075 5.113727 7.186797 3.476189 3.963032 6.870343 7.314362 2.529225 7.351091 5.122763 5.286654 0.961331 0.000000 3.523507 3.438411 4.843715 2.778358 3.840676 3.256557 4.693792 6.522533 4.886190 0.971987 5.978188 5.943471 2.697397 1.737910 6.540152 3.190354 5.685634 6.407360 7.239027 7.906488 0.000000 3.844847 3.397142 5.139547 3.277061 4.321328 3.804166 5.062835 6.811929 4.683679 1.542269 6.226983 6.039692 3.288098 2.357354 6.807698 3.900245 5.492980 6.138838 7.519381 8.255969 0.962370 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:.243,.8649,.2604;.3187,-.0244,1.3576;-.8954,1.6657,.3659;1.4158,1.6174,.1878;.1207,.0701,-1.0152;.9516,-.4419,-1.2714;-.7426,-.5263,-1.0733;-2.6735,1.4508,-.1712;-.8736,-1.4117,1.7045;3.006,.7177,.5895;-1.9867,-1.2696,-1.0436;-1.9978,-1.7326,-.1787;2.3193,-1.2044,-1.5171;2.9391,-.887,-.8184;-2.6923,-.592,-.9898;2.7727,-1.1121,-2.3604;-1.5361,-2.1004,1.53;-2.1486,-2.083,2.2711;-3.4496,.9826,-.5189;-3.9307,1.6121,-1.0634;3.6486,-.0061,.501;3.6922,-.4239,1.3669; 1.1489778 0.5594438 0.5106105 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 -783.550019745116 -783.550019745 1 7.811831045182e+02 -3.216271227401e+03 9.731326427517e+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. PT69.200S Fri Sep 30 02:04:41 2022 -24.65767 -24.65757 -24.65656 -19.17348 -19.15205 -19.14971 -19.14652 -19.14419 -19.13821 -6.87872 -1.21578 -1.17416 -1.16979 -1.07472 -1.04683 -1.04030 -1.03458 -1.03197 -1.02066 -0.60437 -0.59938 -0.57053 -0.56747 -0.56408 -0.55803 -0.54775 -0.53470 -0.51494 -0.50937 -0.45385 -0.44445 -0.43531 -0.42616 -0.41884 -0.41838 -0.40999 -0.40321 -0.39827 -0.38831 -0.38274 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05130 0.06491 0.08037 0.09265 0.09720 0.11461 0.11941 0.12894 0.13080 0.14468 0.14664 0.15113 0.15811 0.16303 0.17032 0.17195 0.18101 0.18574 0.19553 0.19851 0.20656 0.21428 0.22249 0.23132 0.24280 0.24568 0.25320 0.25492 0.26069 0.27154 0.27390 0.28284 0.28873 0.29376 0.29666 0.31180 0.31437 0.32302 0.33813 0.34472 0.35160 0.35456 0.37376 0.37893 0.39026 0.40741 0.41606 0.43075 0.46125 0.46677 0.48716 0.49231 0.49433 0.50943 0.52010 0.53494 0.54098 0.55010 0.55588 0.56739 0.58207 0.58635 0.61844 0.63159 0.63824 0.66073 0.68555 0.76208 0.90895 0.91762 0.93798 0.94351 0.96620 0.97285 0.98100 0.98692 0.99663 1.00350 1.01971 1.03046 1.03617 1.05563 1.06269 1.07759 1.08184 1.08990 1.10781 1.16787 1.21372 1.21976 1.23547 1.24442 1.25889 1.27617 1.29032 1.30805 1.31910 1.32673 1.33961 1.34751 1.35876 1.36602 1.37568 1.38990 1.39942 1.40702 1.41776 1.43601 1.43818 1.44326 1.46910 1.48017 1.49287 1.52381 1.54786 1.56054 1.56418 1.60479 1.61521 1.62794 1.63161 1.66542 1.70963 1.72354 1.73466 1.75012 1.75506 1.81463 1.87710 1.94064 1.96683 1.99867 2.00143 2.00518 2.03211 2.05421 2.07719 2.18981 2.20156 2.22960 2.25894 2.26709 2.27055 2.29015 2.30993 2.36195 2.39976 2.42196 2.45819 2.47088 2.51373 2.53144 2.64891 2.65714 2.66693 2.68732 2.71811 2.75036 2.83346 2.86712 3.07421 3.07608 3.09782 3.10632 3.10679 3.13126 3.16009 3.18033 3.19632 3.19861 3.23172 3.25968 3.27990 3.29309 3.29959 3.30220 3.32777 3.44498 3.60029 3.65852 3.69237 3.69708 3.71063 3.76813 3.78275 3.79785 3.80355 3.81140 3.83011 3.84095 3.86288 3.86960 3.88277 3.89052 3.89587 3.90443 3.91521 3.95211 3.96873 4.07693 4.23553 4.25419 4.38089 4.63870 4.66531 4.95362 4.96274 4.97452 4.98453 5.00343 5.06762 5.32592 5.35402 5.36353 5.36491 5.37397 5.52008 5.60118 5.61819 5.63496 5.64063 5.65041 5.79282 6.29572 6.32521 6.37200 6.40520 6.43397 6.44921 6.49071 6.63211 6.68729 14.53713 49.84966 49.85552 49.87078 49.87925 49.91882 49.95136 66.81931 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 0.918686 -0.403397 -0.385070 -0.360045 -0.867675 0.526467 0.559492 0.298265 0.279763 0.294640 -0.712498 0.390494 -0.684342 0.408392 0.375013 0.286930 -0.577736 0.273678 -0.600363 0.285566 -0.573472 0.267212 0.00000 -0.3317 -0.2315 -0.0675 0.4101 -50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674 5.3834 -10.9218 5.5384 -7.5236 -1.6021 -5.6674 -21.6097 21.9854 7.2512 -14.3815 4.2088 -3.9373 12.8190 -7.2099 2.3476 21.1435 -1622.6541 -642.9699 -344.9460 -118.5508 54.3810 -31.9856 -14.5790 -66.8533 -20.4406 -315.0525 -211.3585 -158.9079 -64.9507 3.0092 -14.4093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500197 RMSD=1.044e-09 Dipole=-0.1266769,0.0153167,-0.0987693 Quadrupole=-3.6960018,2.0663345,1.6296673,-5.7432721,-6.0320787,-4.5002889 PG=C01 [X(B1F3H12O6)] 0 0.6781874124 0.52834885 0.3684281083 0 -0.380812762 0.2186801501 1.2534452784 0 0.5873609661 1.8580581196 -0.046179867 0 1.8982856812 0.2469063612 0.984129773 0 0.5668946757 -0.3378143568 -0.860905275 0 0.7602915376 -1.3155397651 -0.703727275 0 -0.3155374655 -0.1949735207 -1.413376912 0 -0.3228231035 2.7119504983 -1.4385139415 0 -2.1853222715 0.1663542608 0.7980266694 0 1.9548627944 -1.2871889326 2.0531235013 0 -1.5503752627 0.1260463432 -2.1012984877 0 -2.2517676346 0.0911139252 -1.4162702204 0 1.0633234023 -2.8145632019 -0.2870476063 0 1.3430155739 -2.7846684094 0.6584459147 0 -1.4706648821 1.0703949664 -2.3500682026 0 1.7307965529 -3.3170204011 -0.7636654758 0 -2.9756230656 0.0770301063 0.2402567438 0 -3.6086839629 0.7268010337 0.5589894111 0 -0.9438766318 2.7932650714 -2.1802486631 0 -0.5262113379 3.3673907275 -2.8283935381 0 1.8214347566 -2.2325711001 2.2353531311 0 1.1824319005 -2.2723924866 2.9538551692 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=checkguess=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:.6782,.5283,.3684;-.3808,.2187,1.2534;.5874,1.8581,-.0462;1.8983,.2469,.9841;.5669,-.3378,-.8609;.7603,-1.3155,-.7037;-.3155,-.195,-1.4134;-.3228,2.7119,-1.4385;-2.1853,.1664,.798;1.9549,-1.2872,2.0531;-1.5504,.126,-2.1013;-2.2518,.0911,-1.4163;1.0633,-2.8146,-.287;1.343,-2.7847,.6584;-1.4707,1.0704,-2.3501;1.7308,-3.317,-.7637;-2.9756,.077,.2403;-3.6087,.7268,.559;-.9439,2.7933,-2.1802;-.5262,3.3674,-2.8284;1.8214,-2.2326,2.2354;1.1824,-2.2724,2.9539; 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 CONF15 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 46 678.4268862697 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) -0.0214258838 0.000000 1.414437 0.000000 1.395807 2.305200 0.000000 1.395327 2.295129 2.318593 0.000000 1.507941 2.382921 2.342232 2.349182 0.000000 2.134522 2.736142 3.245612 2.566151 1.008987 0.000000 2.164605 2.699502 2.626669 3.293070 1.050864 1.707829 0.000000 3.005857 3.669660 1.869803 4.108402 3.228977 4.234823 2.907042 0.000000 2.918096 1.861827 3.355938 4.088640 3.252836 3.623247 2.918383 3.866662 0.000000 2.786445 2.891800 4.021158 1.870668 3.364421 3.004668 4.285356 5.776894 4.563901 0.000000 3.350804 3.553979 3.434137 4.629010 2.497313 3.061137 1.449522 2.938208 2.968311 5.616329 0.000000 3.458462 3.262534 3.613847 4.796784 2.904697 3.399837 1.957254 3.254244 2.216571 5.624247 0.981038 0.000000 3.428271 3.695837 4.702972 3.418428 2.590374 1.585094 3.167353 5.812885 4.540590 2.933277 4.332449 4.550597 0.000000 3.391488 3.513646 4.756303 3.099168 2.982933 2.086486 3.708068 6.114334 4.601868 2.135867 4.945721 5.049459 0.986448 0.000000 3.507364 3.859858 3.188069 4.810908 2.890036 3.657908 1.952656 2.200722 3.352391 6.056446 0.979813 1.562399 5.076421 5.641761 0.000000 4.144453 4.585718 5.348240 3.972960 3.199967 2.225174 3.789035 6.404784 5.468891 3.479184 4.940654 5.282243 0.961846 1.567218 5.658219 0.000000 3.683809 2.789204 3.993615 4.933274 3.732839 4.097245 3.143970 4.098588 0.971422 5.427455 2.741645 1.807829 4.995243 5.197580 3.156177 5.888788 0.000000 4.295691 3.340600 4.387797 5.544164 4.537066 4.985334 3.947748 4.327554 1.548289 6.102593 3.416822 2.479308 5.923233 6.071214 3.626541 6.827295 0.961540 0.000000 3.775803 4.328485 2.788109 4.957330 3.718435 4.686852 3.148408 0.970819 4.160766 6.555474 2.736445 3.097719 6.249864 6.663438 1.809593 6.818810 4.167106 4.344525 0.000000 4.441892 5.157221 3.355420 5.490987 4.335255 5.300862 3.838892 1.550075 5.113727 7.186797 3.476189 3.963032 6.870343 7.314362 2.529225 7.351091 5.122763 5.286654 0.961331 0.000000 3.523507 3.438411 4.843715 2.778358 3.840676 3.256557 4.693792 6.522533 4.886190 0.971987 5.978188 5.943471 2.697397 1.737910 6.540152 3.190354 5.685634 6.407360 7.239027 7.906488 0.000000 3.844847 3.397142 5.139547 3.277061 4.321328 3.804166 5.062835 6.811929 4.683679 1.542269 6.226983 6.039692 3.288098 2.357354 6.807698 3.900245 5.492980 6.138838 7.519381 8.255969 0.962370 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:.243,.8649,.2604;.3187,-.0244,1.3576;-.8954,1.6657,.3659;1.4158,1.6174,.1878;.1207,.0701,-1.0152;.9516,-.4419,-1.2714;-.7426,-.5263,-1.0733;-2.6735,1.4508,-.1712;-.8736,-1.4117,1.7045;3.006,.7177,.5895;-1.9867,-1.2696,-1.0436;-1.9978,-1.7326,-.1787;2.3193,-1.2044,-1.5171;2.9391,-.887,-.8184;-2.6923,-.592,-.9898;2.7727,-1.1121,-2.3604;-1.5361,-2.1004,1.53;-2.1486,-2.083,2.2711;-3.4496,.9826,-.5189;-3.9307,1.6121,-1.0634;3.6486,-.0061,.501;3.6922,-.4239,1.3669; 1.1489778 0.5594438 0.5106105 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 -783.550019745116 -783.550019745 1 7.811831045182e+02 -3.216271227401e+03 9.731326427517e+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 0.13383 45 49 0.13034 46 47 0.61067 46 48 -0.22522 46 49 0.12652 -783.264726211 2 Singlet-A 7.9265 156.42 0.0427 0.000 43 47 0.16550 44 47 0.46098 44 48 0.26074 45 47 -0.35409 45 48 0.15539 3 Singlet-A 7.9461 156.03 0.0622 0.000 43 47 0.10404 43 48 0.17527 44 47 0.36670 45 47 0.38730 45 48 -0.32507 46 48 0.14198 46 49 0.11170 4 Singlet-A 8.0658 153.72 0.0537 0.000 42 47 -0.20303 42 48 -0.16619 43 47 0.51977 44 47 -0.15735 44 48 0.11483 45 47 0.11562 45 48 0.10426 46 47 -0.17517 46 48 -0.14261 5 Singlet-A 8.2560 150.18 0.0504 0.000 42 47 0.55837 43 47 0.15426 43 48 -0.25978 44 48 0.13183 45 49 0.12792 46 47 -0.11100 6 Singlet-A 8.3770 148.01 0.0054 0.000 43 47 0.17476 44 47 -0.14427 46 47 0.24059 46 48 0.60486 7 Singlet-A 8.5257 145.42 0.0046 0.000 43 47 -0.15011 44 47 0.12168 45 47 0.41977 45 48 0.42535 46 49 -0.24421 8 Singlet-A 8.6601 143.17 0.0020 0.000 41 47 -0.15615 42 47 0.23371 43 47 0.26190 43 48 0.33194 44 48 -0.24269 45 49 -0.21167 46 48 -0.11028 46 49 -0.27368 9 Singlet-A 8.7403 141.85 0.0011 0.000 44 47 0.18870 44 48 -0.38771 45 48 0.31378 46 49 0.42700 10 Singlet-A 8.7688 141.39 0.0005 0.000 41 47 -0.13225 42 47 0.11615 43 47 -0.13297 43 48 0.38219 44 47 -0.20818 44 48 0.36160 44 50 0.11001 45 48 0.16285 46 49 0.27171 11 Singlet-A 8.8838 139.56 0.0169 0.000 41 47 0.59316 42 48 0.21171 43 48 0.17685 44 49 -0.14770 12 Singlet-A 8.9521 138.50 0.0017 0.000 43 48 0.25656 43 49 0.11417 44 48 -0.12605 45 49 0.56409 45 50 -0.12697 46 48 0.10133 46 49 -0.16391 13 Singlet-A 8.9693 138.23 0.0045 0.000 41 47 -0.29535 42 47 -0.23322 42 48 0.39971 42 49 -0.10222 44 49 -0.29218 44 50 -0.18606 46 50 -0.13162 14 Singlet-A 9.0566 136.90 0.0039 0.000 42 48 0.45100 44 49 0.41417 44 50 0.20418 46 50 0.17258 15 Singlet-A 9.0927 136.36 0.0058 0.000 43 48 -0.11074 43 49 0.55334 44 50 0.20570 45 48 0.14101 45 49 -0.10262 46 50 -0.23796 16 Singlet-A 9.1626 135.32 0.0039 0.000 40 47 0.32572 42 49 0.17019 43 49 0.22738 43 50 -0.14549 44 49 -0.19449 46 50 0.47102 17 Singlet-A 9.1882 134.94 0.0022 0.000 40 47 0.60798 43 49 -0.11434 44 49 0.13199 46 50 -0.26790 18 Singlet-A 9.2362 134.24 0.0050 0.000 42 48 0.14235 42 49 0.44695 42 50 0.26194 43 50 -0.25090 45 50 -0.13543 46 50 -0.24281 19 Singlet-A 9.3359 132.80 0.0092 0.000 39 47 0.54423 41 48 -0.32357 43 49 -0.10899 44 49 -0.10503 20 Singlet-A 9.4149 131.69 0.0012 0.000 39 47 -0.16312 42 49 -0.12061 43 49 -0.16732 43 50 0.11960 44 49 -0.32251 44 50 0.43952 45 50 -0.28459 PT5602.600S Fri Sep 30 02:16:23 2022 -24.65767 -24.65757 -24.65656 -19.17348 -19.15205 -19.14971 -19.14652 -19.14419 -19.13821 -6.87872 -1.21578 -1.17416 -1.16979 -1.07472 -1.04683 -1.04030 -1.03458 -1.03197 -1.02066 -0.60437 -0.59938 -0.57053 -0.56747 -0.56408 -0.55803 -0.54775 -0.53470 -0.51494 -0.50937 -0.45385 -0.44445 -0.43531 -0.42616 -0.41884 -0.41838 -0.40999 -0.40321 -0.39827 -0.38831 -0.38274 -0.37177 -0.35350 -0.34520 -0.34276 -0.33974 -0.33113 -0.01483 0.00061 0.01684 0.02778 0.05130 0.06491 0.08037 0.09265 0.09720 0.11461 0.11941 0.12894 0.13080 0.14468 0.14664 0.15113 0.15811 0.16303 0.17032 0.17195 0.18101 0.18574 0.19553 0.19851 0.20656 0.21428 0.22249 0.23132 0.24280 0.24568 0.25320 0.25492 0.26069 0.27154 0.27390 0.28284 0.28873 0.29376 0.29666 0.31180 0.31437 0.32302 0.33813 0.34472 0.35160 0.35456 0.37376 0.37893 0.39026 0.40741 0.41606 0.43075 0.46125 0.46677 0.48716 0.49231 0.49433 0.50943 0.52010 0.53494 0.54098 0.55010 0.55588 0.56739 0.58207 0.58635 0.61844 0.63159 0.63824 0.66073 0.68555 0.76208 0.90895 0.91762 0.93798 0.94351 0.96620 0.97285 0.98100 0.98692 0.99663 1.00350 1.01971 1.03046 1.03617 1.05563 1.06269 1.07759 1.08184 1.08990 1.10781 1.16787 1.21372 1.21976 1.23547 1.24442 1.25889 1.27617 1.29032 1.30805 1.31910 1.32673 1.33961 1.34751 1.35876 1.36602 1.37568 1.38990 1.39942 1.40702 1.41776 1.43601 1.43818 1.44326 1.46910 1.48017 1.49287 1.52381 1.54786 1.56054 1.56418 1.60479 1.61521 1.62794 1.63161 1.66542 1.70963 1.72354 1.73466 1.75012 1.75506 1.81463 1.87710 1.94064 1.96683 1.99867 2.00143 2.00518 2.03211 2.05421 2.07719 2.18981 2.20156 2.22960 2.25894 2.26709 2.27055 2.29015 2.30993 2.36195 2.39976 2.42196 2.45819 2.47088 2.51373 2.53144 2.64891 2.65714 2.66693 2.68732 2.71811 2.75036 2.83346 2.86712 3.07421 3.07608 3.09782 3.10632 3.10679 3.13126 3.16009 3.18033 3.19632 3.19861 3.23172 3.25968 3.27990 3.29309 3.29959 3.30220 3.32777 3.44498 3.60029 3.65852 3.69237 3.69708 3.71063 3.76813 3.78275 3.79785 3.80355 3.81140 3.83011 3.84095 3.86288 3.86960 3.88277 3.89052 3.89587 3.90443 3.91521 3.95211 3.96873 4.07693 4.23553 4.25419 4.38089 4.63870 4.66531 4.95362 4.96274 4.97452 4.98453 5.00343 5.06762 5.32592 5.35402 5.36353 5.36491 5.37397 5.52008 5.60118 5.61819 5.63496 5.64063 5.65041 5.79282 6.29572 6.32521 6.37200 6.40520 6.43397 6.44921 6.49071 6.63211 6.68729 14.53713 49.84966 49.85552 49.87078 49.87925 49.91882 49.95136 66.81931 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 0.918686 -0.403397 -0.385070 -0.360045 -0.867675 0.526467 0.559492 0.298265 0.279763 0.294640 -0.712498 0.390494 -0.684342 0.408392 0.375013 0.286930 -0.577736 0.273678 -0.600363 0.285566 -0.573472 0.267212 -0.00000 -0.3317 -0.2315 -0.0675 0.4101 -50.8267 -67.1319 -50.6716 -7.5236 -1.6021 -5.6674 5.3834 -10.9218 5.5384 -7.5236 -1.6021 -5.6674 -21.6097 21.9854 7.2512 -14.3815 4.2088 -3.9373 12.8190 -7.2099 2.3476 21.1435 -1622.6541 -642.9699 -344.9460 -118.5508 54.3810 -31.9856 -14.5790 -66.8533 -20.4406 -315.0525 -211.3585 -158.9079 -64.9507 3.0092 -14.4093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500197 RMSD=1.044e-09 PG=C01 [X(B1F3H12O6)] 0 0.6781874124 0.52834885 0.3684281083 0 -0.380812762 0.2186801501 1.2534452784 0 0.5873609661 1.8580581196 -0.046179867 0 1.8982856812 0.2469063612 0.984129773 0 0.5668946757 -0.3378143568 -0.860905275 0 0.7602915376 -1.3155397651 -0.703727275 0 -0.3155374655 -0.1949735207 -1.413376912 0 -0.3228231035 2.7119504983 -1.4385139415 0 -2.1853222715 0.1663542608 0.7980266694 0 1.9548627944 -1.2871889326 2.0531235013 0 -1.5503752627 0.1260463432 -2.1012984877 0 -2.2517676346 0.0911139252 -1.4162702204 0 1.0633234023 -2.8145632019 -0.2870476063 0 1.3430155739 -2.7846684094 0.6584459147 0 -1.4706648821 1.0703949664 -2.3500682026 0 1.7307965529 -3.3170204011 -0.7636654758 0 -2.9756230656 0.0770301063 0.2402567438 0 -3.6086839629 0.7268010337 0.5589894111 0 -0.9438766318 2.7932650714 -2.1802486631 0 -0.5262113379 3.3673907275 -2.8283935381 0 1.8214347566 -2.2325711001 2.2353531311 0 1.1824319005 -2.2723924866 2.9538551692 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=checkguess=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:.6782,.5283,.3684;-.3808,.2187,1.2534;.5874,1.8581,-.0462;1.8983,.2469,.9841;.5669,-.3378,-.8609;.7603,-1.3155,-.7037;-.3155,-.195,-1.4134;-.3228,2.7119,-1.4385;-2.1853,.1664,.798;1.9549,-1.2872,2.0531;-1.5504,.126,-2.1013;-2.2518,.0911,-1.4163;1.0633,-2.8146,-.287;1.343,-2.7847,.6584;-1.4707,1.0704,-2.3501;1.7308,-3.317,-.7637;-2.9756,.077,.2403;-3.6087,.7268,.559;-.9439,2.7933,-2.1802;-.5262,3.3674,-2.8284;1.8214,-2.2326,2.2354;1.1824,-2.2724,2.9539; 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 CONF15 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 46 678.4268862697 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) -0.0214258838 0.000000 1.414437 0.000000 1.395807 2.305200 0.000000 1.395327 2.295129 2.318593 0.000000 1.507941 2.382921 2.342232 2.349182 0.000000 2.134522 2.736142 3.245612 2.566151 1.008987 0.000000 2.164605 2.699502 2.626669 3.293070 1.050864 1.707829 0.000000 3.005857 3.669660 1.869803 4.108402 3.228977 4.234823 2.907042 0.000000 2.918096 1.861827 3.355938 4.088640 3.252836 3.623247 2.918383 3.866662 0.000000 2.786445 2.891800 4.021158 1.870668 3.364421 3.004668 4.285356 5.776894 4.563901 0.000000 3.350804 3.553979 3.434137 4.629010 2.497313 3.061137 1.449522 2.938208 2.968311 5.616329 0.000000 3.458462 3.262534 3.613847 4.796784 2.904697 3.399837 1.957254 3.254244 2.216571 5.624247 0.981038 0.000000 3.428271 3.695837 4.702972 3.418428 2.590374 1.585094 3.167353 5.812885 4.540590 2.933277 4.332449 4.550597 0.000000 3.391488 3.513646 4.756303 3.099168 2.982933 2.086486 3.708068 6.114334 4.601868 2.135867 4.945721 5.049459 0.986448 0.000000 3.507364 3.859858 3.188069 4.810908 2.890036 3.657908 1.952656 2.200722 3.352391 6.056446 0.979813 1.562399 5.076421 5.641761 0.000000 4.144453 4.585718 5.348240 3.972960 3.199967 2.225174 3.789035 6.404784 5.468891 3.479184 4.940654 5.282243 0.961846 1.567218 5.658219 0.000000 3.683809 2.789204 3.993615 4.933274 3.732839 4.097245 3.143970 4.098588 0.971422 5.427455 2.741645 1.807829 4.995243 5.197580 3.156177 5.888788 0.000000 4.295691 3.340600 4.387797 5.544164 4.537066 4.985334 3.947748 4.327554 1.548289 6.102593 3.416822 2.479308 5.923233 6.071214 3.626541 6.827295 0.961540 0.000000 3.775803 4.328485 2.788109 4.957330 3.718435 4.686852 3.148408 0.970819 4.160766 6.555474 2.736445 3.097719 6.249864 6.663438 1.809593 6.818810 4.167106 4.344525 0.000000 4.441892 5.157221 3.355420 5.490987 4.335255 5.300862 3.838892 1.550075 5.113727 7.186797 3.476189 3.963032 6.870343 7.314362 2.529225 7.351091 5.122763 5.286654 0.961331 0.000000 3.523507 3.438411 4.843715 2.778358 3.840676 3.256557 4.693792 6.522533 4.886190 0.971987 5.978188 5.943471 2.697397 1.737910 6.540152 3.190354 5.685634 6.407360 7.239027 7.906488 0.000000 3.844847 3.397142 5.139547 3.277061 4.321328 3.804166 5.062835 6.811929 4.683679 1.542269 6.226983 6.039692 3.288098 2.357354 6.807698 3.900245 5.492980 6.138838 7.519381 8.255969 0.962370 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:.243,.8649,.2604;.3187,-.0244,1.3576;-.8954,1.6657,.3659;1.4158,1.6174,.1878;.1207,.0701,-1.0152;.9516,-.4419,-1.2714;-.7426,-.5263,-1.0733;-2.6735,1.4508,-.1712;-.8736,-1.4117,1.7045;3.006,.7177,.5895;-1.9867,-1.2696,-1.0436;-1.9978,-1.7326,-.1787;2.3193,-1.2044,-1.5171;2.9391,-.887,-.8184;-2.6923,-.592,-.9898;2.7727,-1.1121,-2.3604;-1.5361,-2.1004,1.53;-2.1486,-2.083,2.2711;-3.4496,.9826,-.5189;-3.9307,1.6121,-1.0634;3.6486,-.0061,.501;3.6922,-.4239,1.3669; 1.1489778 0.5594438 0.5106105 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 -783.554843167715 -783.592544812336 -0.037701644621 -783.592743988321 -0.000199175985 -783.593019046446 -0.000275058125 -783.593037249614 -0.000018203168 -783.593038441704 -0.000001192090 -783.593038515755 -0.000000074051 -783.593038527964 -0.000000012209 -783.593038528010 -0.000000000046 -783.593038528093 -0.000000000083 -783.593038528 10 7.810574970831e+02 -3.216470246036e+03 9.734142500387e+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. PT2438.700S Fri Sep 30 02:21:28 2022 -24.65468 -24.65450 -24.65288 -19.16989 -19.15105 -19.14843 -19.14482 -19.14287 -19.13745 -6.86680 -1.21051 -1.16966 -1.16513 -1.07089 -1.04436 -1.03746 -1.03167 -1.02943 -1.01814 -0.59969 -0.59523 -0.56784 -0.56444 -0.56070 -0.55539 -0.54526 -0.53059 -0.51065 -0.50537 -0.45248 -0.44297 -0.43317 -0.42396 -0.41738 -0.41686 -0.40858 -0.40189 -0.39690 -0.38732 -0.38080 -0.37020 -0.35287 -0.34436 -0.34221 -0.33888 -0.33080 -0.01444 0.00096 0.01634 0.02691 0.05073 0.06353 0.07951 0.09101 0.09618 0.11195 0.11741 0.12782 0.12892 0.14256 0.14478 0.15047 0.15497 0.16081 0.16906 0.17080 0.17972 0.18110 0.19364 0.19608 0.20150 0.20690 0.21798 0.22475 0.22864 0.23947 0.24874 0.25108 0.25181 0.26312 0.26561 0.27337 0.28006 0.28630 0.28902 0.30116 0.30899 0.31249 0.32058 0.33492 0.33910 0.34223 0.36684 0.37192 0.37890 0.39227 0.39838 0.40501 0.41156 0.43141 0.44464 0.44981 0.46768 0.47403 0.48270 0.49307 0.50274 0.50600 0.52276 0.52726 0.53432 0.54075 0.54904 0.55716 0.57217 0.59851 0.60406 0.62405 0.63137 0.64614 0.65560 0.66357 0.67001 0.68413 0.69064 0.70531 0.71012 0.71147 0.74369 0.77076 0.77607 0.78095 0.78502 0.80613 0.80911 0.81159 0.82858 0.83695 0.84277 0.86209 0.86665 0.89281 0.89491 0.90585 0.91525 0.92674 0.93857 0.94062 0.95677 0.95966 0.97591 0.98831 0.99410 1.01050 1.01806 1.03101 1.03371 1.04762 1.06170 1.06226 1.07118 1.08134 1.10084 1.10338 1.12258 1.13084 1.14142 1.14669 1.14932 1.15441 1.16948 1.17524 1.18665 1.19182 1.20187 1.21312 1.23858 1.24259 1.24825 1.25784 1.27265 1.28419 1.29518 1.30073 1.31345 1.32318 1.32993 1.34094 1.34689 1.35932 1.37197 1.37943 1.38724 1.40184 1.41957 1.42592 1.43500 1.44436 1.44932 1.46195 1.49624 1.50548 1.51378 1.51878 1.53067 1.55572 1.55939 1.56044 1.57759 1.58677 1.59179 1.60810 1.61575 1.64120 1.64875 1.68109 1.69116 1.70425 1.72118 1.74923 1.76815 1.76945 1.77984 1.79908 1.81866 1.82823 1.84397 1.87402 1.91852 1.98111 1.98949 2.04448 2.07700 2.09171 2.10530 2.15085 2.17327 2.18288 2.19612 2.24061 2.26138 2.29138 2.31485 2.37206 2.41085 2.52589 2.55247 2.60551 2.65798 2.67485 2.70367 2.72613 2.74181 2.75018 2.76784 2.77833 2.78561 2.80062 2.83375 2.85171 2.87288 2.89623 2.97899 3.06197 3.10808 3.12299 3.13773 3.14808 3.17335 3.20381 3.24172 3.24584 3.28191 3.29415 3.31054 3.32664 3.33872 3.35524 3.37179 3.38683 3.39830 3.40741 3.42403 3.43574 3.44252 3.44981 3.45766 3.46808 3.48461 3.49908 3.50194 3.50930 3.53416 3.61862 3.64820 3.68530 3.70636 3.72185 3.72462 3.75446 3.81284 3.85034 3.98610 3.99853 4.00810 4.01338 4.02279 4.08652 4.10526 4.13915 4.15012 4.16641 4.23294 4.24316 4.27898 4.28400 4.30096 4.31362 4.32476 4.34675 4.39722 4.60143 4.61032 4.61480 4.62140 4.65253 4.65812 4.68394 4.70312 4.70845 4.71332 4.73414 4.74984 4.75883 4.76411 4.78406 4.79656 4.80823 4.82279 4.83919 4.86860 4.90263 4.92307 4.92852 4.95824 4.99546 5.02903 5.03518 5.05707 5.06537 5.07654 5.08467 5.10049 5.10156 5.10794 5.13025 5.13999 5.14510 5.16757 5.17828 5.20436 5.22085 5.24434 5.25188 5.27231 5.28146 5.29039 5.30644 5.32087 5.32737 5.36477 5.37563 5.38990 5.41741 5.42972 5.44412 5.45268 5.45606 5.47778 5.50219 5.52231 5.53188 5.53414 5.57319 5.58005 5.59081 5.61370 5.64755 5.65137 5.68401 5.70445 5.74411 5.75625 5.75894 5.76779 5.77274 5.78490 5.80331 5.85388 5.92384 6.09102 6.40443 6.47449 6.51201 6.51586 6.55183 6.60032 6.63906 6.64625 6.64932 6.66994 6.69149 6.71699 6.73156 6.74816 6.77105 6.77170 6.86352 6.88888 6.91518 6.94102 6.94813 6.96294 6.98193 6.98247 7.00216 7.01301 7.02262 7.04084 7.04497 7.07847 7.11992 7.14130 7.18976 7.22505 7.33996 7.36708 7.41765 7.45409 7.47234 7.64900 8.03553 8.05149 14.33526 14.34400 14.35492 14.36949 14.37924 14.38574 14.38954 14.41016 14.41412 14.42666 14.43273 14.43817 14.44769 14.45574 14.45887 14.46912 14.48202 14.58162 14.64983 14.65184 14.65666 14.66028 14.69259 14.79332 14.92455 15.03277 15.04411 15.06374 15.06680 15.07047 16.02083 19.33344 19.35504 19.36978 19.37550 19.38026 19.38625 19.40715 19.43158 19.45341 19.48450 19.53312 19.57871 19.58492 19.63463 19.65452 49.98058 49.98614 49.98893 50.00260 50.04832 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 1.249586 -0.485550 -0.462815 -0.406210 -1.094119 0.575129 0.667293 0.369601 0.341082 0.321114 -0.738843 0.376402 -0.688746 0.442646 0.366888 0.240533 -0.590491 0.235914 -0.617301 0.240072 -0.575384 0.233198 -0.00000 -0.2976 -0.4103 -0.1752 0.5362 -50.1873 -66.1845 -50.6996 -7.0681 -1.5681 -5.3265 5.5031 -10.4940 4.9909 -7.0681 -1.5681 -5.3265 -20.4313 19.9760 6.3909 -13.9348 3.2625 -4.2032 12.2969 -7.2645 2.2412 20.3306 -1597.0093 -634.4656 -346.4943 -114.3282 52.5473 -28.2308 -13.9552 -64.8135 -18.5584 -315.9958 -213.8899 -157.9658 -63.8083 2.3619 -13.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5930385 RMSD=2.396e-09 Dipole=-0.1525305,-0.0549464,-0.1349886 Quadrupole=-3.4677939,2.0070175,1.4607764,-5.6014559,-5.5426807,-4.3766734 PG=C01 [X(B1F3H12O6)] 0 0.6781874124 0.52834885 0.3684281083 0 -0.380812762 0.2186801501 1.2534452784 0 0.5873609661 1.8580581196 -0.046179867 0 1.8982856812 0.2469063612 0.984129773 0 0.5668946757 -0.3378143568 -0.860905275 0 0.7602915376 -1.3155397651 -0.703727275 0 -0.3155374655 -0.1949735207 -1.413376912 0 -0.3228231035 2.7119504983 -1.4385139415 0 -2.1853222715 0.1663542608 0.7980266694 0 1.9548627944 -1.2871889326 2.0531235013 0 -1.5503752627 0.1260463432 -2.1012984877 0 -2.2517676346 0.0911139252 -1.4162702204 0 1.0633234023 -2.8145632019 -0.2870476063 0 1.3430155739 -2.7846684094 0.6584459147 0 -1.4706648821 1.0703949664 -2.3500682026 0 1.7307965529 -3.3170204011 -0.7636654758 0 -2.9756230656 0.0770301063 0.2402567438 0 -3.6086839629 0.7268010337 0.5589894111 0 -0.9438766318 2.7932650714 -2.1802486631 0 -0.5262113379 3.3673907275 -2.8283935381 0 1.8214347566 -2.2325711001 2.2353531311 0 1.1824319005 -2.2723924866 2.9538551692