Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF43 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:.6146,.4259,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6736,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212294/Gau-18940.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212294/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF43/ #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 CONF43 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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 8 6 7 13 11 19 17 21 12 15 17 14 16 21 18 19 20 22 1.387 1.3915 1.3885 1.5154 1.8953 1.02 1.0348 1.5307 1.4708 0.9666 0.9613 0.9594 0.999 0.9599 1.6342 0.9599 0.9868 1.7039 0.9814 1.7623 0.9586 0.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 9 9 12 8 8 18 10 10 16 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 19 12 15 15 14 16 16 12 18 18 18 20 20 16 22 22 110.9682 110.7753 109.5958 110.8589 106.7494 107.7521 127.949 114.7875 114.3701 110.0687 163.4403 107.4571 112.5872 106.6108 112.5858 105.2858 106.1786 104.0358 104.0486 106.2925 100.0329 105.2728 114.4279 112.8932 105.3774 99.3592 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 A33 A34 A35 A36 5 5 11 13 17 5 5 11 13 17 6 7 12 16 18 6 7 12 16 18 13 11 17 21 19 13 11 17 21 19 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.7448 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 177.7832 170.622 166.5278 166.9273 178.74 183.7828 179.5892 180.5045 178.692 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 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 14 14 9 9 12 12 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 13 13 13 13 17 17 17 17 3 3 3 5 5 5 5 5 5 8 11 11 11 11 13 13 13 13 19 19 17 17 17 17 21 21 21 21 19 19 19 19 8 8 8 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 18 20 9 18 9 18 10 22 10 22 8 20 8 20 -14.3762 -137.9167 104.9916 -63.5854 65.0331 176.1615 -55.2199 57.0322 -174.3492 -24.4086 -25.772 90.8856 103.5141 -139.8283 75.9052 -38.4263 -54.5679 -168.8994 -11.6648 107.2596 -33.8579 74.18 -152.7113 -44.6733 -93.5202 15.5734 149.8431 -101.0632 63.5659 -46.2076 -42.8554 -152.6289 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 671.0339696960 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= 2.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00078 0.00139 0.00206 0.00459 0.00527 0.00868 0.01019 0.01349 0.01551 0.01806 0.02143 0.02221 0.02537 0.02705 0.02975 0.03384 0.03708 0.04086 0.04628 0.04772 0.05538 0.06441 0.06895 0.07338 0.07486 0.07753 0.08722 0.09567 0.09648 0.10597 0.10682 0.11072 0.11510 0.11806 0.12843 0.14198 0.15070 0.16775 0.18352 0.19874 0.20816 0.24854 0.26332 0.40722 0.42375 0.43579 0.45827 0.47385 0.48711 0.50150 0.50504 0.54023 0.55155 0.55556 0.55655 0.55736 0.57015 0.59198 2.02574 -4.19420320e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D29 D30 D31 D32 2.64522 2.64040 2.64019 2.87304 3.48542 1.91306 1.93426 2.97589 2.87729 1.83533 1.82839 1.81739 1.88702 1.81784 3.15114 1.81845 1.86356 3.27172 1.84891 3.44614 1.81663 1.83698 1.93620 1.93446 1.90496 1.95208 1.86282 1.87019 2.29814 1.99176 1.98745 1.92240 2.81692 1.85799 2.07109 1.87350 2.05173 1.86936 1.86491 1.79821 1.81024 1.84407 1.76461 1.85909 2.23334 2.16346 1.85873 1.75148 3.06245 3.11736 2.91026 2.84341 2.79192 3.15397 3.25409 3.16089 3.15254 3.00981 -0.33603 -2.50567 1.73735 -1.17628 1.05158 3.01327 -1.04205 0.91952 -3.13580 -0.57188 -0.34821 1.75963 1.86819 -2.30717 1.53630 -0.54834 -0.73249 -2.81713 0.27393 2.63714 -0.43427 1.42890 -2.62512 -0.76195 -1.91224 0.08405 2.22491 -2.06199 0.73232 -1.31804 -1.08143 -3.13179 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00013 -0.00003 0.00001 0.00017 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00018 0.00002 -0.00028 -0.00001 -0.00000 -0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00007 0.00002 -0.00018 0.00012 -0.00001 0.00006 -0.00025 -0.00006 -0.00003 0.00012 0.00001 0.00010 -0.00005 0.00003 -0.00005 0.00035 0.00004 0.00008 0.00000 -0.00006 -0.00000 -0.00005 0.00020 -0.00003 0.00009 0.00018 -0.00008 -0.00002 0.00050 0.00057 0.00053 0.00025 0.00018 0.00023 0.00017 0.00023 0.00016 -0.00107 0.00007 0.00024 -0.00004 0.00012 -0.00047 -0.00022 -0.00035 -0.00010 0.00055 0.00048 -0.00027 -0.00019 -0.00040 -0.00032 -0.00018 0.00011 0.00021 0.00050 0.00025 0.00024 0.00008 0.00007 -0.00001 -0.00006 0.00001 -0.00007 -0.00006 -0.00001 -0.00001 0.00012 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00005 -0.00004 0.00004 -0.00001 0.00005 -0.00010 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00010 0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00004 0.00004 0.00023 -0.00002 0.00001 0.00001 -0.00013 -0.00006 -0.00001 -0.00007 -0.00010 -0.00002 -0.00010 0.00005 0.00008 0.00002 -0.00001 -0.00000 0.00019 0.00010 0.00018 0.00008 0.00015 0.00005 0.00008 -0.00023 -0.00035 -0.00027 -0.00039 -0.00040 -0.00029 -0.00035 -0.00023 -0.00012 -0.00009 0.00019 0.00023 0.00027 0.00030 -0.00006 0.00002 0.00006 0.00014 -0.00007 -0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00006 -0.00014 0.00007 -0.00004 -0.00001 0.00029 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00006 0.00000 -0.00002 0.00016 0.00001 -0.00032 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00006 -0.00001 0.00008 -0.00004 -0.00002 -0.00008 -0.00023 0.00012 -0.00001 -0.00000 -0.00031 -0.00016 -0.00002 0.00009 0.00006 0.00007 -0.00003 -0.00002 -0.00000 0.00058 0.00002 0.00010 0.00001 -0.00020 -0.00006 -0.00007 0.00013 -0.00014 0.00007 0.00008 -0.00003 0.00005 0.00052 0.00056 0.00053 0.00044 0.00028 0.00041 0.00025 0.00038 0.00022 -0.00098 -0.00015 -0.00011 -0.00031 -0.00027 -0.00087 -0.00051 -0.00070 -0.00033 0.00043 0.00039 -0.00007 0.00003 -0.00013 -0.00003 -0.00024 0.00013 0.00027 0.00064 0.00019 0.00023 0.00005 0.00009 2.64522 2.64033 2.64025 2.87290 3.48550 1.91302 1.93425 2.97618 2.87724 1.83531 1.82837 1.81738 1.88701 1.81784 3.15108 1.81845 1.86353 3.27188 1.84892 3.44582 1.81662 1.83696 1.93621 1.93442 1.90493 1.95208 1.86288 1.87018 2.29823 1.99172 1.98743 1.92232 2.81669 1.85811 2.07108 1.87350 2.05142 1.86920 1.86489 1.79830 1.81031 1.84414 1.76458 1.85908 2.23334 2.16404 1.85875 1.75158 3.06247 3.11717 2.91020 2.84334 2.79205 3.15384 3.25416 3.16097 3.15251 3.00986 -0.33551 -2.50511 1.73788 -1.17584 1.05186 3.01368 -1.04180 0.91990 -3.13558 -0.57286 -0.34836 1.75951 1.86788 -2.30744 1.53543 -0.54885 -0.73318 -2.81746 0.27436 2.63754 -0.43434 1.42894 -2.62525 -0.76197 -1.91247 0.08418 2.22518 -2.06135 0.73250 -1.31781 -1.08138 -3.13170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.001564 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.088397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 8 6 7 13 11 19 17 21 12 15 17 14 16 21 18 19 20 22 1.3998 1.3972 1.3971 1.5203 1.8444 1.0123 1.0236 1.5748 1.5226 0.9712 0.9675 0.9617 0.9986 0.962 1.6675 0.9623 0.9862 1.7313 0.9784 1.8236 0.9613 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 3 7 7 12 6 6 14 9 9 12 8 8 18 10 10 16 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 19 12 15 15 14 16 16 12 18 18 18 20 20 16 22 22 110.9362 110.8362 109.146 111.8457 106.7317 107.1539 131.674 114.1192 113.8726 110.1454 161.3976 106.4552 118.6648 107.3439 117.5554 107.1064 106.8515 103.03 103.7194 105.6573 101.1046 106.5183 127.9609 123.9573 106.4972 100.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 5 5 11 13 17 5 5 11 13 6 7 12 16 18 6 7 12 16 13 11 17 21 19 13 11 17 21 22 8 1 1 1 22 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6117 166.7458 162.9152 159.9653 180.7094 186.4458 181.1058 180.627 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 D29 D30 D31 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 14 14 9 9 12 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 13 13 13 13 17 17 17 3 3 3 5 5 5 5 5 5 8 11 11 11 11 13 13 13 13 19 19 17 17 17 17 21 21 21 21 19 19 19 8 8 8 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 18 20 9 18 9 18 10 22 10 22 8 20 8 -19.2533 -143.5642 99.543 -67.3959 60.2514 172.6477 -59.705 52.6847 -179.668 -32.7661 -19.9507 100.8193 107.0392 -132.1908 88.0233 -31.4178 -41.9685 -161.4096 15.695 151.0972 -24.8817 81.8701 -150.4082 -43.6564 -109.563 4.8158 127.4779 -118.1433 41.9588 -75.5182 -61.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210381303 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:.6145,.4258,.1808;-.5174,.4473,.982;.6794,1.5619,-.62;1.7619,.2988,.9525;.5526,-.7648,-.7546;.5635,-1.6735,-.2914;-.2183,-.7267,-1.4438;-.6968,2.8146,-.9795;-2.7909,.657,-.0676;3.2434,-2.3438,2.1985;-1.3801,-.6346,-2.3409;-2.0665,-.0696,-1.8853;.6172,-2.982,.5012;-.2194,-3.1928,.922;-1.1719,-.1981,-3.1701;1.2589,-2.817,1.2324;-2.9925,.9185,-.9705;-2.6019,1.8152,-1.0517;-1.5589,3.2349,-1.0993;-1.6583,3.8251,-.3505;2.3224,-2.1503,2.3847;2.2106,-1.213,2.178; 0.000000 1.386974 0.000000 1.391455 2.289341 0.000000 1.388532 2.284281 2.289120 0.000000 1.515380 2.372738 2.334064 2.346808 0.000000 2.152443 2.699588 3.254193 2.621720 1.020050 0.000000 2.158993 2.711507 2.592747 3.273345 1.034788 1.683952 0.000000 2.961774 3.079594 1.895340 4.013364 3.797877 4.712260 3.603543 0.000000 3.422326 2.512886 3.628618 4.679398 3.697697 4.090685 3.229108 3.141965 0.000000 4.318916 4.838774 5.456455 3.275772 4.295835 3.718984 5.278695 7.227321 7.110099 0.000000 3.385557 3.599505 3.468078 4.646453 2.503772 3.009573 1.470756 3.770557 2.970953 6.701090 0.000000 3.420804 3.299717 3.435464 4.779620 2.936250 3.468410 2.010608 3.318872 2.087281 7.074198 0.998957 0.000000 3.422873 3.643972 4.680624 3.503907 2.548946 1.530721 3.093112 6.125338 5.018116 3.191418 4.192522 4.623811 0.000000 3.786699 3.652722 5.078634 4.014611 3.049894 2.095972 3.417339 6.319176 4.734235 3.787002 4.305573 4.587661 0.959881 0.000000 3.848269 4.252631 3.609454 5.084259 3.021568 3.670879 2.041788 3.755142 3.602479 7.274665 0.959858 1.570813 4.942583 5.159448 0.000000 3.469500 3.724746 4.789856 3.168537 2.942571 2.028101 3.703202 6.358684 5.491837 2.257347 4.949369 5.322288 0.986753 1.556558 5.670066 0.000000 3.818202 3.187511 3.744243 5.165807 3.930376 4.452473 3.259878 2.977504 0.961323 7.718235 2.624833 1.634191 5.514461 5.307873 3.065862 6.072966 0.000000 3.714097 3.217463 3.319191 5.035708 4.085997 4.771641 3.506610 2.152527 1.531475 7.875789 3.025869 2.129249 5.982193 5.886491 3.253560 6.448252 0.981439 0.000000 3.775359 3.631436 2.835227 4.884493 4.535976 5.408339 4.196467 0.966561 3.037678 8.065959 4.067711 3.434365 6.778412 6.869830 4.027867 7.071274 2.727174 1.762282 0.000000 4.123489 3.806166 3.264875 5.082376 5.110655 5.930853 4.897749 1.530113 3.376281 8.281295 4.891582 4.206002 7.227724 7.275987 4.936902 7.425216 3.257715 2.328462 0.958584 0.000000 3.796143 4.096287 5.050607 2.891973 3.860953 3.237698 4.810330 6.714467 6.327808 0.959381 6.191737 6.467195 2.673401 3.112406 6.846692 1.703922 6.994474 7.195997 7.496899 7.683310 0.000000 3.036775 3.410104 4.227722 1.997172 3.398471 3.003799 4.387839 5.885949 5.792645 1.531613 5.800685 6.009219 2.911996 3.376639 6.408832 2.091085 6.444205 6.539139 6.688321 6.836987 0.966311 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:-.2507,-.7467,-.2226;.0816,-.5725,1.1127;.813,-1.2944,-.9331;-1.3872,-1.5345,-.3486;-.5493,.5991,-.8518;-1.3563,1.0847,-.4601;.2627,1.239,-.8967;2.6247,-1.4357,-.3944;2.0849,.8111,1.7345;-4.5695,-.7707,-.2071;1.4434,2.115,-.8568;2.0151,1.8129,-.0953;-2.5996,1.7108,.1766;-2.4211,2.0871,1.0413;1.9815,2.0449,-1.6485;-3.2214,.9594,.3268;2.7934,1.1022,1.1535;3.172,.2674,.8028;3.4757,-1.2923,.0408;3.5712,-2.0219,.6553;-3.9704,-.5598,.5119;-3.202,-1.1309,.381; 1.2965874 0.5264202 0.4407787 -24.65255 -24.65071 -24.64621 -19.16967 -19.16070 -19.15770 -19.15280 -19.14701 -19.13725 -6.86837 -1.21210 -1.16843 -1.16385 -1.07555 -1.05816 -1.04789 -1.04190 -1.03667 -1.02190 -0.60020 -0.59826 -0.57616 -0.56747 -0.56673 -0.56166 -0.54663 -0.53637 -0.51334 -0.50685 -0.45971 -0.44555 -0.43123 -0.42870 -0.42111 -0.41837 -0.41047 -0.40572 -0.39499 -0.39003 -0.37591 -0.37161 -0.35566 -0.35289 -0.34942 -0.34039 -0.33147 -0.01994 -0.00548 0.01618 0.02424 0.04711 0.05896 0.07293 0.09489 0.10233 0.10921 0.11488 0.12317 0.13300 0.13553 0.14052 0.15023 0.15579 0.15917 0.16583 0.16881 0.17067 0.17765 0.18565 0.19856 0.21277 0.21704 0.22447 0.22652 0.23916 0.24434 0.24671 0.25426 0.26273 0.26669 0.27080 0.28022 0.29047 0.29450 0.29697 0.30570 0.30841 0.32418 0.33879 0.34325 0.35238 0.36200 0.37956 0.38515 0.39150 0.40968 0.42233 0.43048 0.46405 0.47788 0.48244 0.48968 0.49866 0.50897 0.52237 0.52383 0.53881 0.54596 0.55418 0.56458 0.57327 0.59378 0.62238 0.63281 0.63349 0.65824 0.66417 0.75221 0.90424 0.91094 0.93560 0.94528 0.95676 0.96202 0.97668 0.98023 0.98360 0.99834 1.00371 1.01429 1.02786 1.04743 1.05531 1.06886 1.07997 1.09300 1.09558 1.16165 1.20423 1.21392 1.24211 1.25087 1.26120 1.27826 1.29843 1.30307 1.32640 1.32963 1.34778 1.35587 1.35663 1.37371 1.38631 1.38775 1.39932 1.40938 1.41654 1.43242 1.44564 1.45567 1.46254 1.47811 1.50370 1.52397 1.53542 1.57019 1.57823 1.60066 1.60875 1.61604 1.64167 1.67226 1.67576 1.69717 1.72353 1.73974 1.78942 1.80954 1.86711 1.97226 1.97304 1.98856 2.00082 2.00315 2.01318 2.02348 2.07129 2.11260 2.15305 2.20093 2.26397 2.27203 2.29332 2.31684 2.33506 2.35901 2.37954 2.41477 2.54404 2.55600 2.57244 2.59632 2.62477 2.64292 2.67916 2.70845 2.71472 2.79326 2.81323 2.84891 3.06762 3.08171 3.08721 3.10153 3.11794 3.12451 3.15399 3.16783 3.17488 3.20914 3.22928 3.26219 3.28088 3.28750 3.30487 3.30703 3.33015 3.44477 3.59181 3.64042 3.67671 3.69103 3.71239 3.77808 3.78982 3.79829 3.80022 3.81283 3.83133 3.83605 3.85338 3.86587 3.88419 3.89174 3.89378 3.91169 3.92090 3.96879 3.97467 4.09443 4.26440 4.27789 4.39527 4.65118 4.66396 4.95117 4.96800 4.97722 4.97856 5.00237 5.07665 5.31599 5.35362 5.35723 5.37259 5.39463 5.55276 5.59244 5.62342 5.63846 5.65218 5.65376 5.80745 6.30053 6.32453 6.35924 6.41215 6.42754 6.47488 6.47799 6.59166 6.68686 14.56245 49.84400 49.86059 49.87318 49.89410 49.92570 49.94933 66.82659 66.83923 66.84673 1-A. -1.3348 0.3204 0.2480 1.3950 -54.6844 -61.8043 -59.0384 -3.4586 1.2477 -1.9090 3.8247 -3.2953 -0.5294 -3.4586 1.2477 -1.9090 -67.6988 -24.6740 -1.3565 6.8407 -31.2888 -19.4372 8.3212 9.3648 9.8161 -31.9910 -1860.0328 -676.0183 -238.6374 17.8044 116.8342 -47.6133 0.2006 -12.8519 -7.2713 -397.8778 -364.1683 -134.1494 -28.6548 -19.4958 -8.9570 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:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5038,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; 0.000000 1.399790 0.000000 1.397241 2.304224 0.000000 1.397127 2.302746 2.314531 0.000000 1.520348 2.380514 2.342407 2.348701 0.000000 2.143407 2.718489 3.248813 2.577711 1.012349 0.000000 2.149121 2.669486 2.619885 3.265589 1.023564 1.669215 0.000000 2.963289 3.156622 1.844407 4.041731 3.748903 4.684914 3.558370 0.000000 3.067313 2.075387 3.319742 4.291304 3.494260 3.936254 3.102743 3.028314 0.000000 4.415390 4.873438 5.553098 3.281457 4.541423 3.963281 5.508060 7.296556 6.834693 0.000000 3.407239 3.521198 3.560071 4.678435 2.542120 3.028818 1.522594 3.769034 2.953157 6.947162 0.000000 3.399255 3.178909 3.481329 4.760389 2.950903 3.482044 2.043720 3.332848 2.108137 7.222677 0.998568 0.000000 3.453186 3.730050 4.713045 3.446923 2.585148 1.574772 3.128363 6.178349 4.984695 3.359106 4.245513 4.693960 0.000000 3.958574 3.910571 5.252852 4.093536 3.160578 2.192701 3.503416 6.549708 4.904136 3.917805 4.364687 4.715712 0.962283 0.000000 4.005912 4.282842 3.866808 5.271600 3.147941 3.742841 2.156113 3.855263 3.626618 7.652368 0.961960 1.579625 5.012627 5.205034 0.000000 3.499884 3.788220 4.820401 3.117897 3.000426 2.089498 3.743518 6.405245 5.344273 2.404680 4.997844 5.357957 0.986153 1.564824 5.773388 0.000000 3.646094 2.902398 3.641994 4.973115 3.856285 4.391233 3.237044 2.988417 0.967541 7.614405 2.649275 1.667511 5.530094 5.455523 3.140438 6.004630 0.000000 3.671908 3.113188 3.308941 4.992182 4.090590 4.790956 3.531150 2.225104 1.530501 7.901528 3.050306 2.149068 6.079734 6.128191 3.333165 6.491198 0.978403 0.000000 3.779716 3.729183 2.782182 4.932457 4.456332 5.365297 4.092383 0.971212 3.035058 8.153968 3.953064 3.357379 6.838199 7.116007 3.952423 7.132293 2.757788 1.823621 0.000000 4.392238 4.295276 3.331753 5.399447 5.252542 6.156398 4.982582 1.548643 3.690055 8.646876 4.910428 4.286644 7.608330 7.896197 4.905746 7.822061 3.490523 2.531096 0.961318 0.000000 3.731838 4.032351 4.979834 2.762287 3.876420 3.263712 4.799714 6.652037 5.944031 0.961723 6.187042 6.401745 2.689566 3.170937 6.946649 1.731318 6.738959 7.076184 7.463061 7.987052 0.000000 2.956248 3.371985 4.125482 1.846784 3.377186 2.996560 4.342785 5.806607 5.388664 1.549458 5.772275 5.927578 2.925837 3.500085 6.493047 2.132442 6.181462 6.412079 6.645983 7.125197 0.972089 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:-.2293,-.7316,-.1993;.0984,-.4875,1.1395;.8396,-1.3261,-.8746;-1.3944,-1.4968,-.2942;-.5044,.5922,-.8947;-1.3375,1.0657,-.5681;.2915,1.2357,-.8901;2.6416,-1.406,-.4893;1.8261,.5122,1.7076;-4.6243,-1.0526,.0779;1.4784,2.1723,-.7099;2.0033,1.8183,.0624;-2.6876,1.689,-.0498;-2.645,2.2673,.7182;2.09,2.2885,-1.4432;-3.2804,.9383,.1901;2.6112,.9497,1.3494;3.1252,.2169,.9542;3.5252,-1.1656,-.1658;3.9716,-1.9897,.048;-3.8861,-.6453,.5405;-3.1018,-1.1816,.3351; 1.3091197 0.5291699 0.4463084 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= 2.22D-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 -5.25154555e-01 1.26049201e-01 9.75890845e-02 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 0.002449536 -0.001356970 -0.002138874 -0.008479299 -0.000695516 0.003230723 -0.002189524 0.006575012 -0.005951110 0.006240240 -0.004868540 0.005693535 -0.000245509 -0.003080467 -0.001543775 -0.000096717 0.003849912 -0.001328068 0.002697665 0.000601979 0.002656979 0.005442909 -0.002357076 0.001067842 0.000643575 -0.000529358 0.004183431 0.003931469 -0.000560600 0.000625226 -0.000468834 -0.001304852 -0.000386154 -0.001087853 0.000534839 -0.000762523 0.000825014 -0.000772626 -0.001190739 -0.002597531 -0.001934075 0.001226944 -0.000166356 0.000457444 -0.003338508 0.000296083 -0.000783917 0.001529024 -0.001083432 -0.001331381 -0.001969394 -0.000243511 0.001899891 0.000184494 -0.002944599 -0.001243250 -0.002677199 -0.000354942 0.003403920 0.002394019 -0.002316293 -0.002470803 -0.000005773 -0.000252090 0.005966434 -0.001500100 0.008479299 0.002795054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549376649141 -783.549377048861 -0.000000399719 -783.549377047796 0.000000001065 -783.549377054766 -0.000000006970 -783.549377054858 -0.000000000093 -783.549377054882 -0.000000000023 -783.549377055 6 7.811817204988e+02 -3.203519997431e+03 9.667550086960e+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) PT25825.400S Fri Sep 30 02:40:43 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 0.876822 -0.331277 -0.394147 -0.384186 -0.888938 0.547123 0.544445 0.310242 0.260282 0.272797 -0.709572 0.436578 -0.669105 0.272544 0.281524 0.406752 -0.636893 0.404029 -0.606704 0.274019 -0.576651 0.310317 -0.00000 -24.65901 -24.65823 -24.65235 -19.18000 -19.15519 -19.15284 -19.14925 -19.14187 -19.12773 -6.87927 -1.21570 -1.17478 -1.16858 -1.08084 -1.04989 -1.04023 -1.03481 -1.03164 -1.01318 -0.60641 -0.60546 -0.57566 -0.56315 -0.56121 -0.55923 -0.54463 -0.53007 -0.51579 -0.51149 -0.45689 -0.44249 -0.43260 -0.42692 -0.42083 -0.41783 -0.41073 -0.40771 -0.39592 -0.38658 -0.38119 -0.37473 -0.35299 -0.34959 -0.34682 -0.33491 -0.32332 -0.01498 -0.00127 0.01774 0.03115 0.04599 0.05744 0.08047 0.09605 0.09999 0.11287 0.11438 0.12965 0.13067 0.14085 0.14893 0.15006 0.15832 0.16002 0.17201 0.17615 0.17718 0.18120 0.18621 0.19984 0.20763 0.21751 0.21912 0.22549 0.24088 0.24501 0.25106 0.25690 0.26266 0.26973 0.27388 0.27769 0.28592 0.29095 0.29734 0.30107 0.30905 0.32233 0.33002 0.34387 0.34641 0.36017 0.37329 0.39333 0.39775 0.41101 0.42669 0.43132 0.46493 0.47535 0.48591 0.48782 0.49546 0.49980 0.51142 0.52569 0.53013 0.55293 0.56628 0.56843 0.58035 0.59745 0.61389 0.62891 0.63509 0.65606 0.66786 0.75507 0.91109 0.92026 0.93723 0.95181 0.95637 0.97396 0.98250 0.98819 0.99360 1.00399 1.01109 1.01880 1.02457 1.04848 1.05787 1.07021 1.07838 1.09035 1.09921 1.15343 1.20766 1.22859 1.24156 1.24976 1.27234 1.28810 1.30473 1.31444 1.31952 1.33865 1.34166 1.34767 1.36516 1.37128 1.38424 1.38506 1.40508 1.41118 1.42047 1.43607 1.44102 1.44323 1.45958 1.46642 1.49981 1.51556 1.52138 1.56224 1.56549 1.58846 1.60237 1.60855 1.61789 1.67555 1.69209 1.71225 1.72890 1.74274 1.79210 1.80323 1.85712 1.95598 1.97633 1.98836 2.00316 2.01797 2.02586 2.05384 2.08874 2.09983 2.20014 2.22168 2.25184 2.26653 2.27887 2.29506 2.32947 2.36677 2.37846 2.40269 2.45980 2.47724 2.52452 2.54909 2.64640 2.65648 2.66859 2.67992 2.71232 2.76049 2.79869 2.83355 3.07157 3.07744 3.10164 3.10895 3.12296 3.13431 3.14696 3.17867 3.18493 3.20250 3.23186 3.26617 3.27943 3.28313 3.29484 3.30554 3.33538 3.43018 3.62319 3.65899 3.68523 3.70444 3.71361 3.75858 3.77806 3.79075 3.79657 3.80862 3.82552 3.83219 3.85433 3.86857 3.87435 3.88812 3.89353 3.91358 3.91694 3.95765 3.96850 4.07681 4.23952 4.25831 4.38062 4.64705 4.66223 4.94761 4.95590 4.96417 4.97788 5.00942 5.06984 5.31596 5.35275 5.35856 5.36977 5.41000 5.50994 5.60644 5.62121 5.63855 5.64055 5.64933 5.76102 6.29910 6.32079 6.35009 6.41356 6.41962 6.47521 6.48071 6.59652 6.70405 14.53842 49.84444 49.85758 49.87083 49.88976 49.92418 49.94418 66.81918 66.83226 66.83996 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 0.896502 -0.343219 -0.387505 -0.380476 -0.861514 0.549313 0.531902 0.305748 0.270147 0.280662 -0.698025 0.407195 -0.664421 0.274703 0.283424 0.400953 -0.603583 0.363089 -0.618442 0.286205 -0.603349 0.310690 -0.00000 -4.60109869e-01 -5.10228289e-04 -2.58204997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1695 -0.0013 -0.6563 1.3410 -47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736 8.9351 -1.0457 -7.8894 -4.3220 -3.2105 -1.5736 -50.1491 -16.9579 -6.0121 7.7576 -44.5309 -15.0094 2.9038 6.4250 2.2160 -28.3298 -1571.7371 -629.6209 -264.9715 -1.7899 36.1413 -56.4593 3.2027 -18.4019 -12.1763 -304.8234 -404.6330 -141.5136 -7.5805 -46.4424 -4.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5493771 5.387E-9 1.381E-5 -4.6667006,5.6939037,-1.027203,-3.3189156,3.3350428,-2.6825551 C01 [X(B1F3H12O6)] 0.4445044 -0.2837661 0.0162421 0.000007567 0.000040853 -0.000028668 0.000002260 -0.000006694 -0.000013810 -0.000010904 -0.000037564 0.000019302 0.000002423 -0.000011993 0.000000355 -0.000002545 0.000025370 0.000029568 -0.000010814 0.000008070 -0.000009451 0.000004479 -0.000012041 -0.000005909 0.000004880 0.000021723 -0.000002041 -0.000006672 -0.000009447 -0.000011917 0.000005647 0.000015781 0.000009459 0.000014502 -0.000024173 0.000020129 -0.000005106 0.000009069 -0.000006323 -0.000000462 -0.000024302 -0.000000795 -0.000005294 0.000001405 0.000000467 -0.000003631 0.000012213 -0.000004382 0.000000358 0.000015487 0.000011662 0.000007394 0.000010969 0.000019909 0.000000155 -0.000002099 -0.000011125 -0.000011512 -0.000021671 -0.000006415 0.000008110 0.000003448 0.000004342 -0.000012819 -0.000007037 -0.000015000 0.000011984 -0.000007370 0.000000641 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:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5037,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF43 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:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5038,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; Optimization 6Agua-BF3 CONF43 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/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 18 19 21 2 3 4 5 8 6 7 13 11 19 17 21 12 15 17 14 16 21 18 19 20 22 1.3998 1.3972 1.3971 1.5203 1.8444 1.0123 1.0236 1.5748 1.5226 0.9712 0.9675 0.9617 0.9986 0.962 1.6675 0.9623 0.9862 1.7313 0.9784 1.8236 0.9613 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 3 7 7 12 6 6 14 9 9 12 8 8 18 10 10 16 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 19 12 15 15 14 16 16 12 18 18 18 20 20 16 22 22 110.9362 110.8362 109.146 111.8457 106.7317 107.1539 131.674 114.1192 113.8726 110.1454 161.3976 106.4552 118.6648 107.3439 117.5554 107.1064 106.8515 103.03 103.7194 105.6573 101.1046 106.5183 127.9609 123.9573 106.4972 100.3527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 5 5 11 13 17 5 5 11 13 17 6 7 12 16 18 6 7 12 16 18 13 11 17 21 19 13 11 17 21 19 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6117 166.7458 162.9152 159.9653 180.7094 186.4458 181.1058 180.627 172.4494 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 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 14 14 9 9 12 12 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 13 13 13 13 17 17 17 17 3 3 3 5 5 5 5 5 5 8 11 11 11 11 13 13 13 13 19 19 17 17 17 17 21 21 21 21 19 19 19 19 8 8 8 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 18 20 9 18 9 18 10 22 10 22 8 20 8 20 -19.2533 -143.5642 99.543 -67.3959 60.2514 172.6477 -59.705 52.6847 -179.668 -32.7661 -19.9507 100.8193 107.0392 -132.1908 88.0233 -31.4178 -41.9685 -161.4096 15.695 151.0972 -24.8817 81.8701 -150.4082 -43.6564 -109.563 4.8158 127.4779 -118.1433 41.9588 -75.5182 -61.9615 -179.4385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00057 0.00067 0.00096 0.00284 0.00336 0.00387 0.00533 0.00595 0.00639 0.00784 0.00859 0.01262 0.01298 0.01466 0.01598 0.01748 0.01877 0.01958 0.02047 0.02186 0.02376 0.02582 0.03006 0.03070 0.03118 0.03280 0.03647 0.03683 0.04353 0.05262 0.06437 0.06739 0.06893 0.07530 0.07890 0.08307 0.08891 0.09635 0.10993 0.12671 0.15429 0.19603 0.24210 0.27664 0.28682 0.36108 0.37746 0.39404 0.41236 0.45862 0.47133 0.49419 0.50011 0.51771 0.53938 0.54041 0.54181 0.54285 1.00614 Angle between quadratic step and forces= 77.68 degrees. 1 2 3 0.00158139 0.00000183 0.00000000 0.00000145 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D29 D30 D31 D32 2.64522 2.64040 2.64019 2.87304 3.48542 1.91306 1.93426 2.97589 2.87729 1.83533 1.82839 1.81739 1.88702 1.81784 3.15114 1.81845 1.86356 3.27172 1.84891 3.44614 1.81663 1.83698 1.93620 1.93446 1.90496 1.95208 1.86282 1.87019 2.29814 1.99176 1.98745 1.92240 2.81692 1.85799 2.07109 1.87350 2.05173 1.86936 1.86491 1.79821 1.81024 1.84407 1.76461 1.85909 2.23334 2.16346 1.85873 1.75148 3.06245 3.11736 2.91026 2.84341 2.79192 3.15397 3.25409 3.16089 3.15254 3.00981 -0.33603 -2.50567 1.73735 -1.17628 1.05158 3.01327 -1.04205 0.91952 -3.13580 -0.57188 -0.34821 1.75963 1.86819 -2.30717 1.53630 -0.54834 -0.73249 -2.81713 0.27393 2.63714 -0.43427 1.42890 -2.62512 -0.76195 -1.91224 0.08405 2.22491 -2.06199 0.73232 -1.31804 -1.08143 -3.13179 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00019 0.00003 -0.00007 0.00084 -0.00005 0.00005 0.00053 -0.00023 -0.00003 -0.00002 -0.00000 0.00003 0.00003 0.00006 0.00001 -0.00000 -0.00007 0.00000 -0.00023 0.00002 -0.00001 0.00004 -0.00002 -0.00014 0.00008 0.00005 -0.00003 0.00053 -0.00005 -0.00005 -0.00021 -0.00144 -0.00006 -0.00032 -0.00019 -0.00040 -0.00054 -0.00005 -0.00017 0.00007 0.00006 0.00028 -0.00010 -0.00034 0.00181 0.00002 0.00037 -0.00019 -0.00021 -0.00003 -0.00008 0.00046 -0.00015 0.00022 0.00015 -0.00004 0.00043 0.00193 0.00186 0.00181 0.00161 0.00123 0.00161 0.00123 0.00150 0.00112 -0.00220 -0.00095 -0.00154 -0.00132 -0.00191 -0.00277 -0.00195 -0.00247 -0.00165 -0.00011 -0.00040 0.00027 0.00031 0.00081 0.00084 -0.00063 0.00054 0.00026 0.00143 0.00028 0.00029 0.00038 0.00039 0.00004 -0.00019 0.00003 -0.00007 0.00084 -0.00005 0.00005 0.00053 -0.00023 -0.00003 -0.00002 -0.00000 0.00003 0.00003 0.00006 0.00001 -0.00000 -0.00007 0.00000 -0.00023 0.00002 -0.00001 0.00004 -0.00002 -0.00014 0.00008 0.00005 -0.00003 0.00053 -0.00005 -0.00005 -0.00021 -0.00144 -0.00006 -0.00032 -0.00019 -0.00040 -0.00054 -0.00005 -0.00017 0.00007 0.00006 0.00028 -0.00010 -0.00034 0.00181 0.00002 0.00037 -0.00019 -0.00021 -0.00003 -0.00008 0.00046 -0.00015 0.00022 0.00015 -0.00004 0.00043 0.00193 0.00186 0.00181 0.00161 0.00123 0.00161 0.00123 0.00150 0.00112 -0.00220 -0.00095 -0.00154 -0.00132 -0.00191 -0.00277 -0.00195 -0.00247 -0.00165 -0.00011 -0.00040 0.00027 0.00031 0.00081 0.00084 -0.00063 0.00054 0.00026 0.00143 0.00028 0.00029 0.00038 0.00039 2.64526 2.64021 2.64022 2.87298 3.48626 1.91301 1.93430 2.97642 2.87706 1.83530 1.82837 1.81739 1.88705 1.81787 3.15120 1.81846 1.86356 3.27164 1.84891 3.44591 1.81665 1.83697 1.93625 1.93444 1.90482 1.95216 1.86287 1.87016 2.29867 1.99170 1.98740 1.92219 2.81548 1.85793 2.07077 1.87331 2.05133 1.86882 1.86486 1.79804 1.81032 1.84413 1.76489 1.85900 2.23300 2.16528 1.85874 1.75186 3.06226 3.11715 2.91023 2.84333 2.79238 3.15382 3.25432 3.16104 3.15249 3.01023 -0.33410 -2.50381 1.73917 -1.17467 1.05281 3.01488 -1.04082 0.92102 -3.13468 -0.57408 -0.34916 1.75809 1.86687 -2.30907 1.53352 -0.55030 -0.73495 -2.81878 0.27382 2.63675 -0.43399 1.42921 -2.62431 -0.76111 -1.91286 0.08459 2.22517 -2.06056 0.73260 -1.31775 -1.08106 -3.13140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.005392 0.001581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.746479e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0549293719 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) -0.0210381901 0.000000 1.399790 0.000000 1.397241 2.304224 0.000000 1.397127 2.302746 2.314531 0.000000 1.520348 2.380514 2.342407 2.348701 0.000000 2.143407 2.718489 3.248813 2.577711 1.012349 0.000000 2.149121 2.669486 2.619885 3.265589 1.023564 1.669215 0.000000 2.963289 3.156622 1.844407 4.041731 3.748903 4.684914 3.558370 0.000000 3.067313 2.075387 3.319742 4.291304 3.494260 3.936254 3.102743 3.028314 0.000000 4.415390 4.873438 5.553098 3.281457 4.541423 3.963281 5.508060 7.296556 6.834693 0.000000 3.407239 3.521198 3.560071 4.678435 2.542120 3.028818 1.522594 3.769034 2.953157 6.947162 0.000000 3.399255 3.178909 3.481329 4.760389 2.950903 3.482044 2.043720 3.332848 2.108137 7.222677 0.998568 0.000000 3.453186 3.730050 4.713045 3.446923 2.585148 1.574772 3.128363 6.178349 4.984695 3.359106 4.245513 4.693960 0.000000 3.958574 3.910571 5.252852 4.093536 3.160578 2.192701 3.503416 6.549708 4.904136 3.917805 4.364687 4.715712 0.962283 0.000000 4.005912 4.282842 3.866808 5.271600 3.147941 3.742841 2.156113 3.855263 3.626618 7.652368 0.961960 1.579625 5.012627 5.205034 0.000000 3.499884 3.788220 4.820401 3.117897 3.000426 2.089498 3.743518 6.405245 5.344273 2.404680 4.997844 5.357957 0.986153 1.564824 5.773388 0.000000 3.646094 2.902398 3.641994 4.973115 3.856285 4.391233 3.237044 2.988417 0.967541 7.614405 2.649275 1.667511 5.530094 5.455523 3.140438 6.004630 0.000000 3.671908 3.113188 3.308941 4.992182 4.090590 4.790956 3.531150 2.225104 1.530501 7.901528 3.050306 2.149068 6.079734 6.128191 3.333165 6.491198 0.978403 0.000000 3.779716 3.729183 2.782182 4.932457 4.456332 5.365297 4.092383 0.971212 3.035058 8.153968 3.953064 3.357379 6.838199 7.116007 3.952423 7.132293 2.757788 1.823621 0.000000 4.392238 4.295276 3.331753 5.399447 5.252542 6.156398 4.982582 1.548643 3.690055 8.646876 4.910428 4.286644 7.608330 7.896197 4.905746 7.822061 3.490523 2.531096 0.961318 0.000000 3.731838 4.032351 4.979834 2.762287 3.876420 3.263712 4.799714 6.652037 5.944031 0.961723 6.187042 6.401745 2.689566 3.170937 6.946649 1.731318 6.738959 7.076184 7.463061 7.987052 0.000000 2.956248 3.371985 4.125482 1.846784 3.377186 2.996560 4.342785 5.806607 5.388664 1.549458 5.772275 5.927578 2.925837 3.500085 6.493047 2.132442 6.181462 6.412079 6.645983 7.125197 0.972089 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:-.2293,-.7316,-.1993;.0984,-.4875,1.1395;.8396,-1.3261,-.8746;-1.3944,-1.4968,-.2942;-.5044,.5922,-.8947;-1.3375,1.0657,-.5681;.2915,1.2357,-.8901;2.6416,-1.406,-.4893;1.8261,.5122,1.7076;-4.6243,-1.0526,.0779;1.4784,2.1723,-.7099;2.0033,1.8183,.0624;-2.6876,1.689,-.0498;-2.645,2.2673,.7182;2.09,2.2885,-1.4432;-3.2804,.9383,.1901;2.6112,.9497,1.3494;3.1252,.2169,.9542;3.5252,-1.1656,-.1658;3.9716,-1.9897,.048;-3.8861,-.6453,.5405;-3.1018,-1.1816,.3351; 1.3091197 0.5291699 0.4463084 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= 2.22D-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 -783.549377054870 -783.549377055 1 7.811817223784e+02 -3.203520012135e+03 9.667550215202e+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= 3.14D+01 9.80D-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= 2.37D+00 1.92D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.89D-02 1.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-07 3.49D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.66D-10 1.29D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.28D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.310 0.330 65.495 -0.878 -0.120 58.120 82.444 0.750 76.323 -1.131 0.891 72.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5746.400S Fri Sep 30 02:53:43 2022 -24.65901 -24.65823 -24.65236 -19.18000 -19.15519 -19.15284 -19.14925 -19.14187 -19.12773 -6.87927 -1.21570 -1.17478 -1.16858 -1.08084 -1.04989 -1.04023 -1.03481 -1.03164 -1.01318 -0.60641 -0.60546 -0.57566 -0.56315 -0.56121 -0.55923 -0.54463 -0.53007 -0.51579 -0.51149 -0.45689 -0.44249 -0.43260 -0.42692 -0.42083 -0.41783 -0.41073 -0.40771 -0.39592 -0.38658 -0.38119 -0.37473 -0.35299 -0.34959 -0.34682 -0.33491 -0.32332 -0.01498 -0.00127 0.01774 0.03115 0.04599 0.05744 0.08047 0.09605 0.09999 0.11287 0.11438 0.12965 0.13067 0.14085 0.14893 0.15006 0.15832 0.16002 0.17201 0.17615 0.17718 0.18120 0.18621 0.19984 0.20763 0.21751 0.21912 0.22549 0.24088 0.24501 0.25106 0.25690 0.26266 0.26973 0.27388 0.27769 0.28592 0.29095 0.29734 0.30107 0.30905 0.32233 0.33002 0.34387 0.34641 0.36017 0.37329 0.39333 0.39775 0.41101 0.42669 0.43132 0.46493 0.47535 0.48591 0.48782 0.49546 0.49980 0.51142 0.52569 0.53013 0.55293 0.56628 0.56843 0.58035 0.59745 0.61389 0.62891 0.63509 0.65606 0.66786 0.75507 0.91109 0.92026 0.93723 0.95181 0.95637 0.97396 0.98250 0.98819 0.99360 1.00399 1.01109 1.01880 1.02457 1.04848 1.05787 1.07021 1.07838 1.09035 1.09921 1.15343 1.20766 1.22859 1.24156 1.24976 1.27234 1.28810 1.30473 1.31444 1.31952 1.33865 1.34166 1.34767 1.36516 1.37128 1.38424 1.38506 1.40508 1.41118 1.42047 1.43607 1.44102 1.44323 1.45958 1.46642 1.49981 1.51556 1.52138 1.56224 1.56549 1.58846 1.60237 1.60855 1.61789 1.67555 1.69209 1.71225 1.72890 1.74274 1.79210 1.80323 1.85712 1.95598 1.97633 1.98836 2.00316 2.01797 2.02586 2.05384 2.08874 2.09983 2.20014 2.22168 2.25184 2.26653 2.27887 2.29506 2.32947 2.36677 2.37846 2.40269 2.45980 2.47724 2.52452 2.54909 2.64640 2.65648 2.66859 2.67992 2.71232 2.76049 2.79869 2.83355 3.07157 3.07744 3.10164 3.10895 3.12296 3.13431 3.14696 3.17867 3.18493 3.20250 3.23186 3.26617 3.27943 3.28313 3.29484 3.30554 3.33538 3.43018 3.62319 3.65899 3.68523 3.70444 3.71361 3.75858 3.77806 3.79075 3.79657 3.80862 3.82552 3.83219 3.85433 3.86857 3.87435 3.88812 3.89353 3.91358 3.91694 3.95765 3.96850 4.07681 4.23952 4.25831 4.38062 4.64705 4.66223 4.94761 4.95590 4.96417 4.97788 5.00942 5.06984 5.31596 5.35275 5.35856 5.36977 5.41000 5.50994 5.60644 5.62121 5.63855 5.64055 5.64933 5.76102 6.29910 6.32079 6.35009 6.41356 6.41962 6.47521 6.48071 6.59652 6.70405 14.53842 49.84444 49.85758 49.87083 49.88976 49.92418 49.94418 66.81918 66.83226 66.83996 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 0.896502 -0.343219 -0.387505 -0.380476 -0.861515 0.549313 0.531903 0.305748 0.270147 0.280662 -0.698025 0.407195 -0.664421 0.274703 0.283424 0.400953 -0.603583 0.363089 -0.618442 0.286205 -0.603349 0.310690 -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 0.896502 -0.343219 -0.387505 -0.380476 0.219701 -0.007405 0.011235 0.029654 -0.026489 -0.011997 -0.00000 -4.60110032e-01 -5.10075297e-04 -2.58205004e-01 7.53096046e+01 3.30306311e-01 6.54945510e+01 -8.77776822e-01 -1.20060656e-01 5.81199876e+01 -1.9896 -0.0014 -0.0011 -0.0010 4.0028 6.8228 21.6765 27.7282 35.6363 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 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-0.000005283 0.000001410 0.000000464 -0.000003629 0.000012215 -0.000004386 0.000000351 0.000015478 0.000011648 0.000007381 0.000010959 0.000019920 0.000000164 -0.000002084 -0.000011130 -0.000011504 -0.000021678 -0.000006407 0.000008111 0.000003447 0.000004343 -0.000012820 -0.000007036 -0.000014995 0.000011985 -0.000007369 0.000000638 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:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5037,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5038,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; 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 CONF43 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 46 672.0549293719 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) -0.0210381901 0.000000 1.399790 0.000000 1.397241 2.304224 0.000000 1.397127 2.302746 2.314531 0.000000 1.520348 2.380514 2.342407 2.348701 0.000000 2.143407 2.718489 3.248813 2.577711 1.012349 0.000000 2.149121 2.669486 2.619885 3.265589 1.023564 1.669215 0.000000 2.963289 3.156622 1.844407 4.041731 3.748903 4.684914 3.558370 0.000000 3.067313 2.075387 3.319742 4.291304 3.494260 3.936254 3.102743 3.028314 0.000000 4.415390 4.873438 5.553098 3.281457 4.541423 3.963281 5.508060 7.296556 6.834693 0.000000 3.407239 3.521198 3.560071 4.678435 2.542120 3.028818 1.522594 3.769034 2.953157 6.947162 0.000000 3.399255 3.178909 3.481329 4.760389 2.950903 3.482044 2.043720 3.332848 2.108137 7.222677 0.998568 0.000000 3.453186 3.730050 4.713045 3.446923 2.585148 1.574772 3.128363 6.178349 4.984695 3.359106 4.245513 4.693960 0.000000 3.958574 3.910571 5.252852 4.093536 3.160578 2.192701 3.503416 6.549708 4.904136 3.917805 4.364687 4.715712 0.962283 0.000000 4.005912 4.282842 3.866808 5.271600 3.147941 3.742841 2.156113 3.855263 3.626618 7.652368 0.961960 1.579625 5.012627 5.205034 0.000000 3.499884 3.788220 4.820401 3.117897 3.000426 2.089498 3.743518 6.405245 5.344273 2.404680 4.997844 5.357957 0.986153 1.564824 5.773388 0.000000 3.646094 2.902398 3.641994 4.973115 3.856285 4.391233 3.237044 2.988417 0.967541 7.614405 2.649275 1.667511 5.530094 5.455523 3.140438 6.004630 0.000000 3.671908 3.113188 3.308941 4.992182 4.090590 4.790956 3.531150 2.225104 1.530501 7.901528 3.050306 2.149068 6.079734 6.128191 3.333165 6.491198 0.978403 0.000000 3.779716 3.729183 2.782182 4.932457 4.456332 5.365297 4.092383 0.971212 3.035058 8.153968 3.953064 3.357379 6.838199 7.116007 3.952423 7.132293 2.757788 1.823621 0.000000 4.392238 4.295276 3.331753 5.399447 5.252542 6.156398 4.982582 1.548643 3.690055 8.646876 4.910428 4.286644 7.608330 7.896197 4.905746 7.822061 3.490523 2.531096 0.961318 0.000000 3.731838 4.032351 4.979834 2.762287 3.876420 3.263712 4.799714 6.652037 5.944031 0.961723 6.187042 6.401745 2.689566 3.170937 6.946649 1.731318 6.738959 7.076184 7.463061 7.987052 0.000000 2.956248 3.371985 4.125482 1.846784 3.377186 2.996560 4.342785 5.806607 5.388664 1.549458 5.772275 5.927578 2.925837 3.500085 6.493047 2.132442 6.181462 6.412079 6.645983 7.125197 0.972089 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:-.2293,-.7316,-.1993;.0984,-.4875,1.1395;.8396,-1.3261,-.8746;-1.3944,-1.4968,-.2942;-.5044,.5922,-.8947;-1.3375,1.0657,-.5681;.2915,1.2357,-.8901;2.6416,-1.406,-.4893;1.8261,.5122,1.7076;-4.6243,-1.0526,.0779;1.4784,2.1723,-.7099;2.0033,1.8183,.0624;-2.6876,1.689,-.0498;-2.645,2.2673,.7182;2.09,2.2885,-1.4432;-3.2804,.9383,.1901;2.6112,.9497,1.3494;3.1252,.2169,.9542;3.5252,-1.1656,-.1658;3.9716,-1.9897,.048;-3.8861,-.6453,.5405;-3.1018,-1.1816,.3351; 1.3091197 0.5291699 0.4463084 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= 2.22D-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 -783.549377054870 -783.549377055 1 7.811817203385e+02 -3.203520012296e+03 9.667550237210e+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. PT109.200S Fri Sep 30 02:54:07 2022 -24.65901 -24.65823 -24.65235 -19.18000 -19.15519 -19.15284 -19.14925 -19.14187 -19.12773 -6.87927 -1.21570 -1.17478 -1.16858 -1.08084 -1.04989 -1.04023 -1.03481 -1.03164 -1.01318 -0.60641 -0.60546 -0.57566 -0.56315 -0.56121 -0.55923 -0.54463 -0.53007 -0.51579 -0.51149 -0.45689 -0.44249 -0.43260 -0.42692 -0.42083 -0.41783 -0.41073 -0.40771 -0.39592 -0.38658 -0.38119 -0.37473 -0.35299 -0.34959 -0.34682 -0.33491 -0.32332 -0.01498 -0.00127 0.01774 0.03115 0.04599 0.05744 0.08047 0.09605 0.09999 0.11287 0.11438 0.12965 0.13067 0.14085 0.14893 0.15006 0.15832 0.16002 0.17201 0.17615 0.17718 0.18120 0.18621 0.19984 0.20763 0.21751 0.21912 0.22549 0.24088 0.24501 0.25106 0.25690 0.26266 0.26973 0.27388 0.27769 0.28592 0.29095 0.29734 0.30107 0.30905 0.32233 0.33002 0.34387 0.34641 0.36017 0.37329 0.39333 0.39775 0.41101 0.42669 0.43132 0.46493 0.47535 0.48591 0.48782 0.49546 0.49980 0.51142 0.52569 0.53013 0.55293 0.56628 0.56843 0.58035 0.59745 0.61389 0.62891 0.63509 0.65606 0.66786 0.75507 0.91109 0.92026 0.93723 0.95181 0.95637 0.97396 0.98250 0.98819 0.99360 1.00399 1.01109 1.01880 1.02457 1.04848 1.05787 1.07021 1.07838 1.09035 1.09921 1.15343 1.20766 1.22859 1.24156 1.24976 1.27234 1.28810 1.30473 1.31444 1.31952 1.33865 1.34166 1.34767 1.36516 1.37128 1.38424 1.38506 1.40508 1.41118 1.42047 1.43607 1.44102 1.44323 1.45958 1.46642 1.49981 1.51556 1.52138 1.56224 1.56549 1.58846 1.60237 1.60855 1.61789 1.67555 1.69209 1.71225 1.72890 1.74274 1.79210 1.80323 1.85712 1.95598 1.97633 1.98836 2.00316 2.01797 2.02586 2.05384 2.08874 2.09983 2.20014 2.22168 2.25184 2.26653 2.27887 2.29506 2.32947 2.36677 2.37846 2.40269 2.45980 2.47724 2.52452 2.54909 2.64640 2.65648 2.66859 2.67992 2.71232 2.76049 2.79869 2.83355 3.07157 3.07744 3.10164 3.10895 3.12296 3.13431 3.14696 3.17867 3.18493 3.20250 3.23186 3.26617 3.27943 3.28313 3.29484 3.30554 3.33538 3.43018 3.62319 3.65899 3.68523 3.70444 3.71361 3.75858 3.77806 3.79075 3.79657 3.80862 3.82552 3.83219 3.85433 3.86857 3.87435 3.88812 3.89353 3.91358 3.91694 3.95765 3.96850 4.07681 4.23952 4.25831 4.38062 4.64705 4.66223 4.94761 4.95590 4.96417 4.97788 5.00942 5.06984 5.31596 5.35275 5.35856 5.36977 5.41000 5.50994 5.60644 5.62121 5.63855 5.64055 5.64933 5.76102 6.29910 6.32079 6.35009 6.41356 6.41962 6.47521 6.48071 6.59652 6.70405 14.53842 49.84444 49.85758 49.87083 49.88976 49.92418 49.94418 66.81918 66.83226 66.83996 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 0.896502 -0.343219 -0.387505 -0.380476 -0.861514 0.549313 0.531902 0.305748 0.270147 0.280662 -0.698025 0.407195 -0.664422 0.274703 0.283424 0.400953 -0.603583 0.363089 -0.618442 0.286205 -0.603349 0.310690 -0.00000 -1.1695 -0.0013 -0.6563 1.3410 -47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736 8.9351 -1.0457 -7.8894 -4.3220 -3.2105 -1.5736 -50.1491 -16.9579 -6.0121 7.7576 -44.5309 -15.0094 2.9038 6.4250 2.2160 -28.3298 -1571.7372 -629.6209 -264.9715 -1.7900 36.1413 -56.4593 3.2027 -18.4019 -12.1763 -304.8234 -404.6330 -141.5136 -7.5805 -46.4424 -4.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5493771 RMSD=1.386e-09 Dipole=0.4445045,-0.2837661,0.0162422 Quadrupole=-4.6667007,5.6939041,-1.0272034,-3.3189155,3.335042,-2.6825551 PG=C01 [X(B1F3H12O6)] 0 0.5489111263 0.4077092523 0.2356235101 0 -0.6375434225 0.3416020309 0.9754654945 0 0.627332757 1.6075748466 -0.4760337544 0 1.6603570224 0.2191528175 1.0609110053 0 0.5585685522 -0.712350389 -0.7923995833 0 0.6237614348 -1.640166882 -0.3927030236 0 -0.2169042798 -0.6694087733 -1.4590933743 0 -0.6652858601 2.8266641351 -0.9708017326 0 -2.5037495815 0.6905042379 0.1371489458 0 3.1414193978 -2.2703428142 2.602606075 0 -1.4764316259 -0.6010495882 -2.3118596605 0 -2.1332108786 -0.047598797 -1.8024765299 0 0.8029945679 -3.0351873527 0.3156050531 0 0.0071177275 -3.4968907711 0.5973808894 0 -1.4146294364 -0.2301739807 -3.1972965954 0 1.3462289777 -2.8822318578 1.1243066579 0 -2.9397785558 0.907451752 -0.6988819784 0 -2.649606681 1.823926203 -0.8809436306 0 -1.5163421599 3.2053202833 -1.2457128593 0 -1.5430895475 4.1002933262 -0.8957974696 0 2.2089768926 -2.1227883633 2.41905576 0 2.1224902439 -1.1891264732 2.1626336932 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5038,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; 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 CONF43 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 46 672.0549293719 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) -0.0210381901 0.000000 1.399790 0.000000 1.397241 2.304224 0.000000 1.397127 2.302746 2.314531 0.000000 1.520348 2.380514 2.342407 2.348701 0.000000 2.143407 2.718489 3.248813 2.577711 1.012349 0.000000 2.149121 2.669486 2.619885 3.265589 1.023564 1.669215 0.000000 2.963289 3.156622 1.844407 4.041731 3.748903 4.684914 3.558370 0.000000 3.067313 2.075387 3.319742 4.291304 3.494260 3.936254 3.102743 3.028314 0.000000 4.415390 4.873438 5.553098 3.281457 4.541423 3.963281 5.508060 7.296556 6.834693 0.000000 3.407239 3.521198 3.560071 4.678435 2.542120 3.028818 1.522594 3.769034 2.953157 6.947162 0.000000 3.399255 3.178909 3.481329 4.760389 2.950903 3.482044 2.043720 3.332848 2.108137 7.222677 0.998568 0.000000 3.453186 3.730050 4.713045 3.446923 2.585148 1.574772 3.128363 6.178349 4.984695 3.359106 4.245513 4.693960 0.000000 3.958574 3.910571 5.252852 4.093536 3.160578 2.192701 3.503416 6.549708 4.904136 3.917805 4.364687 4.715712 0.962283 0.000000 4.005912 4.282842 3.866808 5.271600 3.147941 3.742841 2.156113 3.855263 3.626618 7.652368 0.961960 1.579625 5.012627 5.205034 0.000000 3.499884 3.788220 4.820401 3.117897 3.000426 2.089498 3.743518 6.405245 5.344273 2.404680 4.997844 5.357957 0.986153 1.564824 5.773388 0.000000 3.646094 2.902398 3.641994 4.973115 3.856285 4.391233 3.237044 2.988417 0.967541 7.614405 2.649275 1.667511 5.530094 5.455523 3.140438 6.004630 0.000000 3.671908 3.113188 3.308941 4.992182 4.090590 4.790956 3.531150 2.225104 1.530501 7.901528 3.050306 2.149068 6.079734 6.128191 3.333165 6.491198 0.978403 0.000000 3.779716 3.729183 2.782182 4.932457 4.456332 5.365297 4.092383 0.971212 3.035058 8.153968 3.953064 3.357379 6.838199 7.116007 3.952423 7.132293 2.757788 1.823621 0.000000 4.392238 4.295276 3.331753 5.399447 5.252542 6.156398 4.982582 1.548643 3.690055 8.646876 4.910428 4.286644 7.608330 7.896197 4.905746 7.822061 3.490523 2.531096 0.961318 0.000000 3.731838 4.032351 4.979834 2.762287 3.876420 3.263712 4.799714 6.652037 5.944031 0.961723 6.187042 6.401745 2.689566 3.170937 6.946649 1.731318 6.738959 7.076184 7.463061 7.987052 0.000000 2.956248 3.371985 4.125482 1.846784 3.377186 2.996560 4.342785 5.806607 5.388664 1.549458 5.772275 5.927578 2.925837 3.500085 6.493047 2.132442 6.181462 6.412079 6.645983 7.125197 0.972089 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:-.2293,-.7316,-.1993;.0984,-.4875,1.1395;.8396,-1.3261,-.8746;-1.3944,-1.4968,-.2942;-.5044,.5922,-.8947;-1.3375,1.0657,-.5681;.2915,1.2357,-.8901;2.6416,-1.406,-.4893;1.8261,.5122,1.7076;-4.6243,-1.0526,.0779;1.4784,2.1723,-.7099;2.0033,1.8183,.0624;-2.6876,1.689,-.0498;-2.645,2.2673,.7182;2.09,2.2885,-1.4432;-3.2804,.9383,.1901;2.6112,.9497,1.3494;3.1252,.2169,.9542;3.5252,-1.1656,-.1658;3.9716,-1.9897,.048;-3.8861,-.6453,.5405;-3.1018,-1.1816,.3351; 1.3091197 0.5291699 0.4463084 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= 2.22D-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 -783.549377054871 -783.549377055 1 7.811817203385e+02 -3.203520012296e+03 9.667550237210e+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 7.6088 162.95 0.0411 0.000 46 47 0.64238 46 48 0.27256 -783.269759772 2 Singlet-A 7.8271 158.40 0.0425 0.000 45 47 0.50500 45 48 0.44299 45 49 -0.16897 3 Singlet-A 8.0340 154.32 0.0645 0.000 43 47 -0.10523 44 47 0.57900 44 48 -0.33689 44 49 -0.11250 4 Singlet-A 8.1171 152.74 0.0505 0.000 42 47 0.28825 42 48 -0.18163 43 47 0.52560 44 47 0.13983 46 48 0.19503 5 Singlet-A 8.1441 152.24 0.0051 0.000 42 47 -0.12446 43 47 -0.14342 46 47 -0.26500 46 48 0.60593 6 Singlet-A 8.2397 150.47 0.0525 0.000 42 47 0.53194 43 47 -0.28366 43 48 -0.25130 43 50 0.10225 46 49 0.10359 7 Singlet-A 8.3721 148.09 0.0042 0.000 45 47 0.48650 45 48 -0.43811 45 49 0.21242 8 Singlet-A 8.5975 144.21 0.0100 0.000 42 47 -0.13456 43 47 0.12375 46 49 0.62353 46 50 -0.21598 9 Singlet-A 8.7350 141.94 0.0025 0.000 43 47 -0.15847 44 47 0.35694 44 48 0.50606 44 49 0.21154 44 50 0.11654 10 Singlet-A 8.7859 141.12 0.0041 0.000 41 47 -0.28166 42 47 0.26121 43 48 0.51750 44 48 0.13488 46 49 0.16248 11 Singlet-A 8.8479 140.13 0.0057 0.000 45 48 0.30677 45 49 0.57769 45 50 -0.18875 45 51 0.13116 12 Singlet-A 8.8866 139.52 0.0068 0.000 41 47 -0.28099 42 48 0.57028 43 47 0.20257 46 50 -0.10395 13 Singlet-A 8.9543 138.46 0.0015 0.000 41 47 -0.12530 43 48 -0.17114 46 49 0.18721 46 50 0.59669 46 51 0.16743 46 53 -0.10636 14 Singlet-A 8.9879 137.95 0.0132 0.000 41 47 0.53814 42 48 0.29803 42 49 0.11043 43 48 0.24338 46 50 0.14188 15 Singlet-A 9.1595 135.36 0.0032 0.000 40 47 0.55859 44 48 0.16572 44 49 -0.32396 44 50 -0.14382 16 Singlet-A 9.1637 135.30 0.0009 0.000 40 47 0.40477 44 48 -0.20400 44 49 0.43916 44 50 0.20341 17 Singlet-A 9.2391 134.19 0.0017 0.000 42 49 0.14700 42 50 0.22885 43 47 -0.11580 43 48 -0.13734 43 49 0.57373 18 Singlet-A 9.2749 133.68 0.0075 0.000 42 49 0.34178 43 50 0.23790 46 51 0.47533 19 Singlet-A 9.2960 133.37 0.0264 0.000 39 47 0.49404 39 48 0.18247 41 48 -0.12996 42 49 -0.17141 43 49 0.16316 46 50 -0.14096 46 51 0.27925 20 Singlet-A 9.3181 133.06 0.0134 0.000 39 47 0.33000 39 48 0.13740 42 49 0.35400 43 49 -0.10102 43 50 0.21373 46 51 -0.32776 PT4852.900S Fri Sep 30 03:05:02 2022 -24.65901 -24.65823 -24.65235 -19.18000 -19.15519 -19.15284 -19.14925 -19.14187 -19.12773 -6.87927 -1.21570 -1.17478 -1.16858 -1.08084 -1.04989 -1.04023 -1.03481 -1.03164 -1.01318 -0.60641 -0.60546 -0.57566 -0.56315 -0.56121 -0.55923 -0.54463 -0.53007 -0.51579 -0.51149 -0.45689 -0.44249 -0.43260 -0.42692 -0.42083 -0.41783 -0.41073 -0.40771 -0.39592 -0.38658 -0.38119 -0.37473 -0.35299 -0.34959 -0.34682 -0.33491 -0.32332 -0.01498 -0.00127 0.01774 0.03115 0.04599 0.05744 0.08047 0.09605 0.09999 0.11287 0.11438 0.12965 0.13067 0.14085 0.14893 0.15006 0.15832 0.16002 0.17201 0.17615 0.17718 0.18120 0.18621 0.19984 0.20763 0.21751 0.21912 0.22549 0.24088 0.24501 0.25106 0.25690 0.26266 0.26973 0.27388 0.27769 0.28592 0.29095 0.29734 0.30107 0.30905 0.32233 0.33002 0.34387 0.34641 0.36017 0.37329 0.39333 0.39775 0.41101 0.42669 0.43132 0.46493 0.47535 0.48591 0.48782 0.49546 0.49980 0.51142 0.52569 0.53013 0.55293 0.56628 0.56843 0.58035 0.59745 0.61389 0.62891 0.63509 0.65606 0.66786 0.75507 0.91109 0.92026 0.93723 0.95181 0.95637 0.97396 0.98250 0.98819 0.99360 1.00399 1.01109 1.01880 1.02457 1.04848 1.05787 1.07021 1.07838 1.09035 1.09921 1.15343 1.20766 1.22859 1.24156 1.24976 1.27234 1.28810 1.30473 1.31444 1.31952 1.33865 1.34166 1.34767 1.36516 1.37128 1.38424 1.38506 1.40508 1.41118 1.42047 1.43607 1.44102 1.44323 1.45958 1.46642 1.49981 1.51556 1.52138 1.56224 1.56549 1.58846 1.60237 1.60855 1.61789 1.67555 1.69209 1.71225 1.72890 1.74274 1.79210 1.80323 1.85712 1.95598 1.97633 1.98836 2.00316 2.01797 2.02586 2.05384 2.08874 2.09983 2.20014 2.22168 2.25184 2.26653 2.27887 2.29506 2.32947 2.36677 2.37846 2.40269 2.45980 2.47724 2.52452 2.54909 2.64640 2.65648 2.66859 2.67992 2.71232 2.76049 2.79869 2.83355 3.07157 3.07744 3.10164 3.10895 3.12296 3.13431 3.14696 3.17867 3.18493 3.20250 3.23186 3.26617 3.27943 3.28313 3.29484 3.30554 3.33538 3.43018 3.62319 3.65899 3.68523 3.70444 3.71361 3.75858 3.77806 3.79075 3.79657 3.80862 3.82552 3.83219 3.85433 3.86857 3.87435 3.88812 3.89353 3.91358 3.91694 3.95765 3.96850 4.07681 4.23952 4.25831 4.38062 4.64705 4.66223 4.94761 4.95590 4.96417 4.97788 5.00942 5.06984 5.31596 5.35275 5.35856 5.36977 5.41000 5.50994 5.60644 5.62121 5.63855 5.64055 5.64933 5.76102 6.29910 6.32079 6.35009 6.41356 6.41962 6.47521 6.48071 6.59652 6.70405 14.53842 49.84444 49.85758 49.87083 49.88976 49.92418 49.94418 66.81918 66.83226 66.83996 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 0.896502 -0.343219 -0.387505 -0.380476 -0.861514 0.549313 0.531902 0.305748 0.270147 0.280662 -0.698025 0.407195 -0.664422 0.274703 0.283424 0.400953 -0.603583 0.363089 -0.618442 0.286205 -0.603349 0.310690 -0.00000 -1.1695 -0.0013 -0.6563 1.3410 -47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736 8.9351 -1.0457 -7.8894 -4.3220 -3.2105 -1.5736 -50.1491 -16.9579 -6.0121 7.7576 -44.5309 -15.0094 2.9038 6.4250 2.2160 -28.3298 -1571.7372 -629.6209 -264.9715 -1.7900 36.1413 -56.4593 3.2027 -18.4019 -12.1763 -304.8234 -404.6330 -141.5136 -7.5805 -46.4424 -4.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5493771 RMSD=1.387e-09 PG=C01 [X(B1F3H12O6)] 0 0.5489111263 0.4077092523 0.2356235101 0 -0.6375434225 0.3416020309 0.9754654945 0 0.627332757 1.6075748466 -0.4760337544 0 1.6603570224 0.2191528175 1.0609110053 0 0.5585685522 -0.712350389 -0.7923995833 0 0.6237614348 -1.640166882 -0.3927030236 0 -0.2169042798 -0.6694087733 -1.4590933743 0 -0.6652858601 2.8266641351 -0.9708017326 0 -2.5037495815 0.6905042379 0.1371489458 0 3.1414193978 -2.2703428142 2.602606075 0 -1.4764316259 -0.6010495882 -2.3118596605 0 -2.1332108786 -0.047598797 -1.8024765299 0 0.8029945679 -3.0351873527 0.3156050531 0 0.0071177275 -3.4968907711 0.5973808894 0 -1.4146294364 -0.2301739807 -3.1972965954 0 1.3462289777 -2.8822318578 1.1243066579 0 -2.9397785558 0.907451752 -0.6988819784 0 -2.649606681 1.823926203 -0.8809436306 0 -1.5163421599 3.2053202833 -1.2457128593 0 -1.5430895475 4.1002933262 -0.8957974696 0 2.2089768926 -2.1227883633 2.41905576 0 2.1224902439 -1.1891264732 2.1626336932 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5489,.4077,.2356;-.6375,.3416,.9755;.6273,1.6076,-.476;1.6604,.2192,1.0609;.5586,-.7124,-.7924;.6238,-1.6402,-.3927;-.2169,-.6694,-1.4591;-.6653,2.8267,-.9708;-2.5038,.6905,.1371;3.1414,-2.2703,2.6026;-1.4764,-.601,-2.3119;-2.1332,-.0476,-1.8025;.803,-3.0352,.3156;.0071,-3.4969,.5974;-1.4146,-.2302,-3.1973;1.3462,-2.8822,1.1243;-2.9398,.9075,-.6989;-2.6496,1.8239,-.8809;-1.5163,3.2053,-1.2457;-1.5431,4.1003,-.8958;2.209,-2.1228,2.4191;2.1225,-1.1891,2.1626; 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 CONF43 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 46 672.0549293719 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) -0.0210381901 0.000000 1.399790 0.000000 1.397241 2.304224 0.000000 1.397127 2.302746 2.314531 0.000000 1.520348 2.380514 2.342407 2.348701 0.000000 2.143407 2.718489 3.248813 2.577711 1.012349 0.000000 2.149121 2.669486 2.619885 3.265589 1.023564 1.669215 0.000000 2.963289 3.156622 1.844407 4.041731 3.748903 4.684914 3.558370 0.000000 3.067313 2.075387 3.319742 4.291304 3.494260 3.936254 3.102743 3.028314 0.000000 4.415390 4.873438 5.553098 3.281457 4.541423 3.963281 5.508060 7.296556 6.834693 0.000000 3.407239 3.521198 3.560071 4.678435 2.542120 3.028818 1.522594 3.769034 2.953157 6.947162 0.000000 3.399255 3.178909 3.481329 4.760389 2.950903 3.482044 2.043720 3.332848 2.108137 7.222677 0.998568 0.000000 3.453186 3.730050 4.713045 3.446923 2.585148 1.574772 3.128363 6.178349 4.984695 3.359106 4.245513 4.693960 0.000000 3.958574 3.910571 5.252852 4.093536 3.160578 2.192701 3.503416 6.549708 4.904136 3.917805 4.364687 4.715712 0.962283 0.000000 4.005912 4.282842 3.866808 5.271600 3.147941 3.742841 2.156113 3.855263 3.626618 7.652368 0.961960 1.579625 5.012627 5.205034 0.000000 3.499884 3.788220 4.820401 3.117897 3.000426 2.089498 3.743518 6.405245 5.344273 2.404680 4.997844 5.357957 0.986153 1.564824 5.773388 0.000000 3.646094 2.902398 3.641994 4.973115 3.856285 4.391233 3.237044 2.988417 0.967541 7.614405 2.649275 1.667511 5.530094 5.455523 3.140438 6.004630 0.000000 3.671908 3.113188 3.308941 4.992182 4.090590 4.790956 3.531150 2.225104 1.530501 7.901528 3.050306 2.149068 6.079734 6.128191 3.333165 6.491198 0.978403 0.000000 3.779716 3.729183 2.782182 4.932457 4.456332 5.365297 4.092383 0.971212 3.035058 8.153968 3.953064 3.357379 6.838199 7.116007 3.952423 7.132293 2.757788 1.823621 0.000000 4.392238 4.295276 3.331753 5.399447 5.252542 6.156398 4.982582 1.548643 3.690055 8.646876 4.910428 4.286644 7.608330 7.896197 4.905746 7.822061 3.490523 2.531096 0.961318 0.000000 3.731838 4.032351 4.979834 2.762287 3.876420 3.263712 4.799714 6.652037 5.944031 0.961723 6.187042 6.401745 2.689566 3.170937 6.946649 1.731318 6.738959 7.076184 7.463061 7.987052 0.000000 2.956248 3.371985 4.125482 1.846784 3.377186 2.996560 4.342785 5.806607 5.388664 1.549458 5.772275 5.927578 2.925837 3.500085 6.493047 2.132442 6.181462 6.412079 6.645983 7.125197 0.972089 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:-.2293,-.7316,-.1993;.0984,-.4875,1.1395;.8396,-1.3261,-.8746;-1.3944,-1.4968,-.2942;-.5044,.5922,-.8947;-1.3375,1.0657,-.5681;.2915,1.2357,-.8901;2.6416,-1.406,-.4893;1.8261,.5122,1.7076;-4.6243,-1.0526,.0779;1.4784,2.1723,-.7099;2.0033,1.8183,.0624;-2.6876,1.689,-.0498;-2.645,2.2673,.7182;2.09,2.2885,-1.4432;-3.2804,.9383,.1901;2.6112,.9497,1.3494;3.1252,.2169,.9542;3.5252,-1.1656,-.1658;3.9716,-1.9897,.048;-3.8861,-.6453,.5405;-3.1018,-1.1816,.3351; 1.3091197 0.5291699 0.4463084 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= 4.71D-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 -783.554208067884 -783.591868724590 -0.037660656707 -783.592073790269 -0.000205065679 -783.592340611128 -0.000266820859 -783.592357404842 -0.000016793714 -783.592358507762 -0.000001102920 -783.592358573630 -0.000000065868 -783.592358585010 -0.000000011381 -783.592358585096 -0.000000000086 -783.592358585196 -0.000000000100 -783.592358585 10 7.810551828837e+02 -3.203720595027e+03 9.670391623766e+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. PT2263.800S Fri Sep 30 03:09:52 2022 -24.65617 -24.65496 -24.64847 -19.17670 -19.15432 -19.15157 -19.14805 -19.13989 -19.12674 -6.86724 -1.21038 -1.17029 -1.16367 -1.07721 -1.04749 -1.03766 -1.03223 -1.02847 -1.01057 -0.60242 -0.60100 -0.57300 -0.56051 -0.55840 -0.55595 -0.54081 -0.52700 -0.51130 -0.50738 -0.45536 -0.44117 -0.42985 -0.42475 -0.41945 -0.41653 -0.40922 -0.40599 -0.39447 -0.38578 -0.37914 -0.37324 -0.35238 -0.34892 -0.34633 -0.33362 -0.32297 -0.01491 -0.00082 0.01732 0.03050 0.04502 0.05692 0.07909 0.09534 0.09899 0.10999 0.11199 0.12736 0.12891 0.13945 0.14747 0.14911 0.15548 0.15912 0.16976 0.17314 0.17485 0.17760 0.18333 0.19538 0.20487 0.21357 0.21511 0.21836 0.23332 0.24028 0.24296 0.24905 0.25433 0.25867 0.26558 0.27540 0.27630 0.28339 0.28751 0.29145 0.30319 0.30848 0.31477 0.32740 0.33127 0.34860 0.36772 0.37563 0.38413 0.39008 0.41075 0.41703 0.42055 0.43615 0.43853 0.45209 0.46407 0.47525 0.48151 0.48419 0.49578 0.50400 0.51459 0.52235 0.53701 0.54141 0.54677 0.55737 0.57307 0.59149 0.60454 0.62068 0.62100 0.62330 0.64575 0.65687 0.67021 0.67863 0.68583 0.69893 0.71133 0.72107 0.74044 0.75704 0.76732 0.77684 0.79343 0.79535 0.80524 0.82106 0.82719 0.84107 0.84517 0.85583 0.86271 0.88582 0.88889 0.90598 0.92453 0.92962 0.93634 0.94969 0.95439 0.95917 0.97707 0.99883 0.99948 1.00360 1.01664 1.02250 1.03875 1.04021 1.05103 1.06537 1.06955 1.07947 1.09509 1.10226 1.10396 1.11111 1.12372 1.13013 1.15156 1.15645 1.16560 1.17893 1.18408 1.19837 1.20808 1.21283 1.21838 1.22602 1.24452 1.25034 1.26904 1.27346 1.28157 1.29796 1.31066 1.31412 1.32271 1.34067 1.35534 1.36478 1.36724 1.37477 1.38873 1.39579 1.41234 1.42044 1.42774 1.45064 1.45868 1.47353 1.47909 1.50221 1.50812 1.51669 1.52184 1.54074 1.55179 1.56911 1.57760 1.59351 1.59946 1.61540 1.62639 1.63367 1.65519 1.66845 1.68769 1.70195 1.71059 1.73233 1.73791 1.77159 1.78930 1.79908 1.81727 1.82980 1.84218 1.87976 1.92132 1.96712 1.98412 2.00521 2.03280 2.06673 2.10911 2.12721 2.16034 2.17450 2.23000 2.23632 2.26603 2.30101 2.33338 2.35504 2.38450 2.51079 2.59022 2.61236 2.63871 2.67058 2.70627 2.72509 2.73590 2.74471 2.75793 2.76843 2.77247 2.80327 2.82832 2.84739 2.88694 2.91130 2.97299 3.02867 3.09261 3.12045 3.13163 3.15169 3.15390 3.17854 3.22021 3.23610 3.25698 3.28873 3.30670 3.31887 3.33190 3.35090 3.36912 3.37567 3.37840 3.40447 3.41214 3.42033 3.42917 3.44847 3.45791 3.46782 3.47030 3.49082 3.49737 3.51088 3.56219 3.61185 3.63414 3.66360 3.71898 3.73131 3.74497 3.78423 3.82535 3.86625 3.97077 3.98601 3.99174 4.01522 4.04365 4.08568 4.09666 4.12192 4.14763 4.16652 4.18321 4.23286 4.24780 4.26971 4.29279 4.31629 4.32647 4.35009 4.39398 4.60533 4.61095 4.61778 4.63063 4.63513 4.65910 4.67523 4.69347 4.70922 4.71956 4.72628 4.74087 4.76339 4.76722 4.79213 4.80524 4.81395 4.82257 4.84661 4.85737 4.89271 4.90365 4.95893 4.96987 4.98871 5.02561 5.02918 5.04525 5.05784 5.07374 5.08189 5.09074 5.09796 5.13471 5.13722 5.14895 5.15545 5.16318 5.17115 5.21548 5.21939 5.22456 5.24255 5.26620 5.27645 5.28603 5.30001 5.31166 5.33429 5.37578 5.39382 5.39662 5.40932 5.43372 5.44609 5.45323 5.46113 5.46864 5.50609 5.51845 5.53306 5.55546 5.56913 5.58085 5.59318 5.60219 5.62762 5.65582 5.67510 5.70681 5.72630 5.74328 5.74886 5.77866 5.77944 5.80897 5.82323 5.87663 5.91215 6.08751 6.43205 6.45857 6.47951 6.52837 6.55134 6.57954 6.64096 6.64269 6.64481 6.65421 6.68230 6.71760 6.72129 6.75143 6.77562 6.79438 6.86753 6.90185 6.91100 6.91575 6.93777 6.95031 6.97964 6.99202 7.00506 7.00920 7.02998 7.04753 7.05641 7.07772 7.10719 7.15638 7.17889 7.23360 7.34191 7.35615 7.43503 7.44250 7.47355 7.64467 8.03340 8.04567 14.33956 14.34175 14.36767 14.37948 14.38019 14.38732 14.39505 14.41233 14.41507 14.42630 14.42772 14.43643 14.44179 14.44779 14.45068 14.46343 14.47491 14.57482 14.64781 14.65403 14.65702 14.65943 14.68378 14.78958 14.94423 15.01506 15.02814 15.05618 15.07294 15.08693 16.00238 19.32874 19.34481 19.36035 19.36495 19.37849 19.39369 19.40638 19.44373 19.44588 19.49062 19.51283 19.57341 19.59379 19.61466 19.66546 49.97611 49.99175 49.99914 50.01126 50.04498 50.08861 66.99032 67.07016 67.07421 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 1.206060 -0.384655 -0.445810 -0.447618 -1.115427 0.604767 0.619317 0.367819 0.280996 0.237888 -0.708854 0.457222 -0.667534 0.229592 0.233078 0.434864 -0.633117 0.367817 -0.628037 0.241300 -0.623632 0.373966 -0.00000 -1.1572 0.2269 -0.6491 1.3461 -46.5093 -56.5907 -63.2742 -4.0635 -3.1213 -1.5020 8.9488 -1.1326 -7.8162 -4.0635 -3.1213 -1.5020 -47.6983 -15.0908 -5.7227 7.4824 -41.8204 -13.7598 2.5446 6.5955 2.0849 -26.9095 -1555.0644 -625.2897 -263.3399 -1.3365 33.4704 -54.6781 3.0064 -18.1264 -11.4546 -307.6810 -400.0544 -140.4903 -7.2486 -43.4354 -2.9088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5923586 RMSD=2.626e-09 Dipole=0.3983486,-0.3479748,-0.0266406 Quadrupole=-4.4632539,5.4722943,-1.0090404,-3.3129216,3.3802806,-2.6994187 PG=C01 [X(B1F3H12O6)] 0 0.5489111263 0.4077092523 0.2356235101 0 -0.6375434225 0.3416020309 0.9754654945 0 0.627332757 1.6075748466 -0.4760337544 0 1.6603570224 0.2191528175 1.0609110053 0 0.5585685522 -0.712350389 -0.7923995833 0 0.6237614348 -1.640166882 -0.3927030236 0 -0.2169042798 -0.6694087733 -1.4590933743 0 -0.6652858601 2.8266641351 -0.9708017326 0 -2.5037495815 0.6905042379 0.1371489458 0 3.1414193978 -2.2703428142 2.602606075 0 -1.4764316259 -0.6010495882 -2.3118596605 0 -2.1332108786 -0.047598797 -1.8024765299 0 0.8029945679 -3.0351873527 0.3156050531 0 0.0071177275 -3.4968907711 0.5973808894 0 -1.4146294364 -0.2301739807 -3.1972965954 0 1.3462289777 -2.8822318578 1.1243066579 0 -2.9397785558 0.907451752 -0.6988819784 0 -2.649606681 1.823926203 -0.8809436306 0 -1.5163421599 3.2053202833 -1.2457128593 0 -1.5430895475 4.1002933262 -0.8957974696 0 2.2089768926 -2.1227883633 2.41905576 0 2.1224902439 -1.1891264732 2.1626336932