Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization 5H2O-BF3/ CONF36 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2363;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1393;1.0012,.2723,-.4679;.6963,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.5639,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070922/Gau-3473.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070922/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF36/o #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 5H2O-BF3/ CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 17 9 16 11 12 14 15 17 18 19 0.9939 1.67 0.9833 0.9744 1.4298 1.8065 0.9664 1.9211 0.9582 1.9427 1.0527 1.5299 0.9621 0.9627 0.9631 0.9616 1.4055 1.3786 1.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 6 2 5 5 6 4 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 3 4 4 4 5 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 10 6 7 7 17 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 162.8183 101.9305 104.1972 106.2867 154.9286 96.4928 106.066 125.2728 156.2031 149.0101 113.4911 111.9098 116.034 99.3346 101.1566 104.1948 99.1821 106.946 104.5711 108.114 107.0035 107.0291 110.4109 110.49 113.5369 115.5863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 9 8 8 5 5 -1 -2 175.3834 estimate D2E/DX2|estimate D2E/DX2 174.9903 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 6 7 5 7 4 1 1 1 9 9 9 3 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 8 8 8 8 8 8 10 13 16 16 16 8 8 13 13 3 3 6 6 8 8 8 8 10 10 5 5 6 6 17 16 16 16 16 16 16 11 14 17 17 17 9 16 14 15 10 10 4 4 1 16 1 16 11 12 17 17 2 2 16 17 18 19 17 18 19 12 15 5 5 5 154.2656 20.5857 35.4404 -72.9607 -42.5906 67.8429 45.0276 -63.8099 158.2014 -69.884 -95.7446 36.17 44.8972 -61.7044 6.4177 -123.1951 62.9468 177.8865 -63.2029 77.3254 -163.7446 -41.7118 -55.0988 63.8312 -174.136 -104.1134 -110.309 76.9557 -39.789 -166.2249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 563.6703350305 19 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 32 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00122 0.00217 0.00340 0.00509 0.00675 0.01206 0.01342 0.01469 0.01761 0.02066 0.02935 0.03274 0.03658 0.04517 0.05234 0.05693 0.07175 0.07367 0.07658 0.08822 0.10354 0.10755 0.11119 0.11489 0.12022 0.12236 0.13124 0.14595 0.15567 0.17482 0.18832 0.19464 0.20200 0.22069 0.23959 0.29845 0.37198 0.40393 0.44684 0.48064 0.49485 0.51276 0.51444 0.53995 0.54728 0.54955 0.55152 0.55746 0.57333 0.69320 -1.61879813e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87226 3.21432 1.86519 1.83570 2.79867 3.41362 1.84025 3.90012 1.81746 3.42853 1.96339 2.89749 1.83211 1.82886 1.83063 1.81845 2.67525 2.61674 2.62018 2.72724 1.77527 1.79501 1.90046 2.66248 1.68082 1.86449 2.36912 2.74621 2.38711 1.99643 1.95535 2.01756 1.63942 1.81560 1.81602 1.68166 2.19768 1.86255 1.88119 1.87321 1.85600 1.92550 1.93232 1.99024 2.18321 3.06544 3.02324 2.82378 0.48425 -0.10627 -2.13043 -0.79388 1.17363 0.72046 -1.16653 2.93038 -1.03023 -1.50305 0.81952 0.64614 -1.19597 -0.36477 -2.84018 1.16998 -2.98300 -0.61199 1.44658 -2.76270 -0.62617 -0.88265 1.19125 -2.95540 -1.84173 -2.27802 1.25932 -0.78085 -3.00060 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00007 0.00003 0.00004 -0.00006 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00012 0.00001 -0.00003 -0.00023 -0.00001 0.00026 -0.00007 -0.00007 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00006 -0.00012 0.00016 0.00016 0.00001 0.00002 0.00010 0.00001 -0.00023 0.00017 0.00005 0.00018 0.00003 -0.00005 -0.00016 -0.00020 0.00006 0.00013 0.00017 0.00006 0.00006 0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00026 -0.00011 -0.00008 0.00005 -0.00008 -0.00006 -0.00034 0.00052 0.00063 0.00012 -0.00013 0.00001 0.00016 0.00023 0.00038 -0.00026 -0.00025 0.00143 0.00164 -0.00054 -0.00058 -0.00115 -0.00012 -0.00011 -0.00009 -0.00037 -0.00036 -0.00034 0.00024 -0.00028 0.00010 0.00006 0.00011 -0.00003 0.00016 0.00002 -0.00002 0.00016 -0.00012 -0.00003 0.00004 -0.00002 0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00000 -0.00004 -0.00009 0.00011 -0.00004 0.00000 -0.00003 0.00004 -0.00000 -0.00011 0.00020 -0.00024 0.00006 -0.00000 0.00001 -0.00024 -0.00018 0.00001 0.00010 0.00040 0.00007 0.00001 -0.00000 0.00003 0.00003 -0.00001 -0.00006 -0.00039 -0.00005 -0.00011 0.00039 0.00031 -0.00059 -0.00096 0.00035 0.00037 -0.00013 -0.00014 -0.00009 0.00001 0.00000 0.00010 -0.00055 -0.00047 0.00114 0.00125 -0.00016 -0.00020 -0.00143 0.00000 0.00004 -0.00001 -0.00010 -0.00006 -0.00011 0.00026 -0.00053 0.00032 0.00030 0.00036 -0.00004 0.00014 0.00001 -0.00003 0.00028 -0.00011 -0.00006 -0.00018 -0.00003 0.00031 -0.00012 -0.00011 -0.00002 -0.00003 -0.00004 -0.00004 -0.00009 -0.00003 0.00001 -0.00022 0.00027 0.00012 0.00001 -0.00001 0.00014 0.00001 -0.00034 0.00037 -0.00020 0.00024 0.00003 -0.00004 -0.00039 -0.00038 0.00007 0.00023 0.00057 0.00014 0.00007 0.00001 0.00003 0.00001 -0.00006 -0.00005 -0.00065 -0.00016 -0.00019 0.00044 0.00023 -0.00065 -0.00130 0.00087 0.00101 -0.00002 -0.00027 -0.00008 0.00018 0.00023 0.00048 -0.00081 -0.00072 0.00257 0.00289 -0.00070 -0.00078 -0.00258 -0.00012 -0.00007 -0.00010 -0.00047 -0.00041 -0.00045 0.00050 -0.00081 0.00043 0.00037 0.00047 1.87222 3.21446 1.86519 1.83566 2.79896 3.41352 1.84019 3.89993 1.81743 3.42884 1.96326 2.89738 1.83209 1.82883 1.83059 1.81840 2.67517 2.61671 2.62020 2.72703 1.77554 1.79513 1.90047 2.66248 1.68095 1.86450 2.36878 2.74658 2.38692 1.99667 1.95538 2.01753 1.63903 1.81521 1.81609 1.68189 2.19825 1.86268 1.88126 1.87322 1.85603 1.92551 1.93226 1.99019 2.18256 3.06527 3.02305 2.82422 0.48448 -0.10692 -2.13173 -0.79301 1.17464 0.72044 -1.16680 2.93030 -1.03005 -1.50283 0.82001 0.64532 -1.19669 -0.36220 -2.83729 1.16928 -2.98378 -0.61457 1.44645 -2.76277 -0.62627 -0.88312 1.19084 -2.95585 -1.84123 -2.27883 1.25974 -0.78049 -3.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000021 0.001717 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.800094e-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 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 17 9 16 11 12 14 15 17 18 19 0.9908 1.7009 0.987 0.9714 1.481 1.8064 0.9738 2.0639 0.9618 1.8143 1.039 1.5333 0.9695 0.9678 0.9687 0.9623 1.4157 1.3847 1.3865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 3 3 6 2 5 5 6 4 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 3 4 4 4 5 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 10 6 7 7 17 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 156.2595 101.7157 102.8463 108.8886 152.5491 96.3037 106.8276 135.7407 157.3461 136.7714 114.3868 112.0333 115.5979 93.9321 104.026 104.0504 96.3522 125.918 106.7162 107.7844 107.3268 106.3409 110.3229 110.714 114.0322 125.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 2 9 8 5 -1 175.6367 -DE/DX|=|0.0 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 6 7 5 7 4 1 1 1 9 9 9 3 1 8 18 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 8 8 8 8 8 8 10 13 16 16 8 8 13 13 3 3 6 6 8 8 8 8 10 10 5 5 6 6 17 16 16 16 16 16 16 11 14 17 17 9 16 14 15 10 10 4 4 1 16 1 16 11 12 17 17 2 2 16 17 18 19 17 18 19 12 15 5 5 161.7905 27.7456 -6.0888 -122.0647 -45.4862 67.2443 41.2791 -66.8371 167.8986 -59.0277 -86.1186 46.9551 37.0208 -68.5243 -20.8996 -162.7304 67.0348 -170.9134 -35.0645 82.8828 -158.2912 -35.8769 -50.5723 68.2536 -169.3321 -105.5232 -130.521 72.1536 -44.7397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185518993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2362;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1392;1.0012,.2723,-.4679;.6962,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.564,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; 0.000000 3.062252 0.000000 3.623512 0.983276 0.000000 4.529253 2.801701 2.921797 0.000000 3.994228 2.991275 3.187501 0.966423 0.000000 3.461051 0.974410 1.520671 1.921092 2.245985 0.000000 5.199830 3.550032 3.769587 0.958234 1.537774 2.595166 0.000000 0.993928 2.478364 2.851122 3.883852 3.381402 2.889199 4.662278 0.000000 1.711776 1.429841 1.923775 3.286011 3.027008 1.943034 4.080443 1.052692 0.000000 4.797910 2.729096 1.806469 3.282438 3.541787 2.894517 4.164155 3.845943 3.244885 0.000000 5.119997 2.941915 2.180059 2.631043 3.007287 2.777548 3.437944 4.180504 3.556669 0.962054 0.000000 4.407727 3.001072 2.205241 3.484268 3.480081 3.212681 4.414659 3.418980 3.071019 0.962687 1.518729 0.000000 1.670008 4.569586 5.237585 5.840402 5.224380 4.884379 6.360706 2.635982 3.329824 6.464946 6.751187 6.048782 0.000000 2.056659 5.115319 5.661429 6.267633 5.565477 5.450095 6.836959 2.868157 3.758358 6.682264 7.001412 6.142029 0.963120 0.000000 2.156335 4.806801 5.541192 5.658630 4.996360 4.936027 6.056747 3.030391 3.651722 6.765995 6.922495 6.372504 0.961616 1.522600 0.000000 2.112680 3.376611 3.563210 3.620151 2.847463 3.429267 4.354270 1.529929 2.205130 3.991411 4.100275 3.357991 3.306743 3.252962 3.406166 0.000000 2.749471 3.497279 3.859348 2.853731 1.942704 3.170618 3.362688 2.377665 2.670783 4.402951 4.218470 3.969473 3.695937 3.851327 3.435957 1.405521 0.000000 3.198574 3.529084 3.327758 3.569466 2.947488 3.600127 4.415313 2.339846 2.696187 3.114274 3.250546 2.308551 4.570746 4.454584 4.764485 1.378625 2.286401 0.000000 2.463677 4.612644 4.835175 4.912788 4.065468 4.736075 5.569501 2.335832 3.289387 5.222315 5.392735 4.485358 3.022081 2.592408 3.133123 1.372987 2.282889 2.301622 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6221,1.0448,-.5164;-1.3482,1.7805,-.3994;-1.9691,1.2543,-.9511;-2.1984,.2357,1.7778;-1.3677,-.2581,1.7896;-1.645,1.5615,.5025;-2.4179,.4073,2.6946;.7808,.5464,-.6945;-.0865,1.131,-.5751;-2.9241,-.2145,-1.3916;-3.2793,-.4353,-.5252;-2.2221,-.8585,-1.5301;3.1984,1.4219,-.1138;3.6385,.6424,-.4691;3.274,1.3285,.8403;.7698,-.8197,-.0059;.4914,-.6198,1.3572;-.2308,-1.5612,-.5973;2.0213,-1.361,-.1665; 1.4660058 0.7085126 0.6669409 -24.65217 -24.64711 -24.64392 -19.17950 -19.17593 -19.15884 -19.15132 -19.14912 -6.86735 -1.21040 -1.16514 -1.16423 -1.08245 -1.06700 -1.05246 -1.04451 -1.03295 -0.60690 -0.59448 -0.58527 -0.57470 -0.55699 -0.55346 -0.53525 -0.51403 -0.50306 -0.46008 -0.44972 -0.43052 -0.42845 -0.42176 -0.41558 -0.40947 -0.39686 -0.38914 -0.37752 -0.37342 -0.36458 -0.35557 -0.35080 -0.33708 -0.02620 -0.00909 0.02175 0.04072 0.05416 0.06257 0.07976 0.09780 0.10834 0.11108 0.11781 0.12591 0.13959 0.14353 0.14830 0.15416 0.16019 0.16814 0.18004 0.18511 0.19177 0.20282 0.20782 0.21652 0.22438 0.23092 0.23342 0.24604 0.25943 0.26121 0.27179 0.28249 0.28861 0.29406 0.29590 0.31150 0.32323 0.32787 0.33213 0.33962 0.36531 0.36991 0.38316 0.40289 0.41235 0.41921 0.45529 0.46489 0.47500 0.48238 0.48661 0.50531 0.52366 0.52676 0.53785 0.54296 0.56276 0.56652 0.58377 0.61630 0.62653 0.65365 0.67538 0.73711 0.89418 0.90315 0.92988 0.94191 0.94284 0.95735 0.96202 0.97721 0.98366 0.98845 1.00954 1.02847 1.03787 1.05759 1.07356 1.09655 1.14855 1.19574 1.22358 1.24232 1.25617 1.26915 1.28526 1.29484 1.31047 1.33217 1.33682 1.35685 1.35858 1.37262 1.39024 1.39653 1.40870 1.43037 1.43641 1.43944 1.44593 1.45643 1.49695 1.50549 1.51896 1.55933 1.56892 1.57847 1.61404 1.63385 1.65693 1.68843 1.71994 1.72497 1.76180 1.78676 1.89931 1.93621 1.94800 1.97415 1.99132 1.99897 2.04658 2.05031 2.09330 2.11074 2.16152 2.18842 2.25839 2.26447 2.28947 2.34612 2.38599 2.40677 2.47291 2.53879 2.56777 2.59222 2.62523 2.66634 2.72648 2.77124 2.80173 2.88483 3.06040 3.07049 3.08187 3.09698 3.11549 3.13203 3.14449 3.18665 3.20438 3.24815 3.28140 3.29630 3.31405 3.34030 3.42964 3.56237 3.65407 3.67495 3.70215 3.77350 3.79048 3.79958 3.81022 3.81865 3.82979 3.83951 3.84033 3.86377 3.87659 3.88462 3.89954 3.91223 3.96612 3.98794 4.09117 4.26618 4.28495 4.38613 4.63802 4.66012 4.94946 4.96925 4.98253 5.01482 5.06510 5.33655 5.34932 5.35703 5.40225 5.48129 5.56146 5.59614 5.60533 5.62142 5.78478 6.29429 6.33129 6.34564 6.36709 6.42102 6.44561 6.46547 6.60075 6.62973 14.55397 49.84308 49.85598 49.88042 49.91203 49.94094 66.82993 66.83407 66.84735 1-A. 0.4525 1.7300 3.1103 3.5877 -45.5135 -62.4111 -49.0876 4.3537 -5.6272 3.9269 6.8239 -10.0737 3.2498 4.3537 -5.6272 3.9269 41.3260 -14.0424 28.8952 -9.0500 -2.0110 31.9283 -3.6782 4.3116 7.8493 0.9712 -1129.6778 -485.3549 -287.7163 -4.3867 -56.2047 -1.5102 12.9817 -73.9786 17.7864 -321.2389 -245.8456 -126.7643 32.1665 9.6687 -0.9912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; 0.000000 3.116632 0.000000 3.653695 0.987015 0.000000 4.563438 2.850385 2.835089 0.000000 3.992855 3.027077 3.103893 0.973818 0.000000 3.519910 0.971408 1.518950 2.063854 2.376798 0.000000 5.365664 3.708079 3.731897 0.961758 1.554209 2.833309 0.000000 0.990757 2.514144 2.854126 3.920265 3.402073 2.968267 4.794884 0.000000 1.706203 1.480994 1.953855 3.336649 3.052549 2.017038 4.237964 1.038980 0.000000 4.740002 2.720613 1.806413 2.924472 3.204792 2.873417 3.723824 3.777472 3.220339 0.000000 4.891210 2.827648 2.107907 2.105549 2.499163 2.643549 2.818892 3.973697 3.394115 0.969513 0.000000 4.367151 3.046940 2.246589 3.232495 3.225036 3.285186 4.070249 3.377468 3.081725 0.967793 1.527142 0.000000 1.700944 4.724922 5.338144 5.917622 5.229084 5.026507 6.602248 2.638190 3.384754 6.400763 6.495720 5.962034 0.000000 2.048477 5.101979 5.596285 5.950769 5.160136 5.355441 6.616702 2.773765 3.679187 6.410478 6.478116 5.856207 0.968726 0.000000 2.395738 5.157455 5.871821 6.161749 5.474828 5.329036 6.746284 3.340710 3.947184 7.015174 7.010547 6.642359 0.962280 1.549408 0.000000 2.114790 3.396391 3.482605 3.634493 2.872074 3.547476 4.416535 1.533285 2.192489 3.732028 3.737845 3.102952 3.243331 2.911020 3.874606 0.000000 2.795913 3.454176 3.665312 2.738793 1.814302 3.206599 3.336041 2.383508 2.630770 3.925686 3.577154 3.522898 3.765383 3.497672 4.094938 1.415683 0.000000 3.196375 3.593013 3.284804 3.704096 3.129296 3.823046 4.524503 2.352246 2.727920 2.905543 3.073268 2.062404 4.480387 4.134072 5.196360 1.384718 2.298540 0.000000 2.429167 4.640925 4.797952 4.902717 4.049118 4.832059 5.600021 2.338748 3.275110 5.039590 5.082383 4.313821 2.804582 2.112924 3.456747 1.386541 2.305477 2.324597 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.666,1.0565,-.4977;-1.3517,1.8236,-.6334;-1.9394,1.1679,-1.0793;-2.3204,.3565,1.6103;-1.4536,-.0724,1.7242;-1.6859,1.7998,.2785;-2.7474,.3545,2.4721;.8284,.574,-.7149;-.0276,1.1616,-.6762;-2.7861,-.4253,-1.169;-2.9785,-.4519,-.2191;-2.0694,-1.0658,-1.2816;3.2965,1.2174,-.041;3.4477,.2796,.1491;3.6242,1.71,.7179;.7384,-.7758,.0069;.2521,-.5354,1.3145;-.154,-1.5633,-.7009;2.0284,-1.2825,.0488; 1.5737944 0.7207483 0.6690644 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 1.78016203e-01 6.80634799e-01 1.22367432e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001951726 0.000633592 -0.000182429 0.000259696 0.001507424 0.000852019 -0.000468292 0.001372775 -0.000274505 0.000875918 0.005611009 -0.002195461 0.002306387 -0.005515120 -0.002686129 -0.001155163 -0.000239933 0.001825051 -0.001423675 -0.000962821 0.003490019 0.002590920 0.002206966 0.000357101 0.000746296 -0.002740352 -0.001729245 0.002024909 0.003276944 0.000257149 -0.002439009 -0.001755329 0.002770468 0.000371768 -0.004494393 -0.003274741 0.000265873 0.002319037 0.000216044 -0.000048098 -0.002146487 -0.002755644 0.000836124 -0.002061183 0.002616220 0.001277096 0.000801650 -0.001306859 -0.002631525 0.000698554 0.008099335 -0.007305926 0.005948691 -0.001827365 0.005868429 -0.004461025 -0.004251029 0.008099335 0.002858674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067117016424 -707.067117610996 -0.000000594572 -707.067117606816 0.000000004181 -707.067117620510 -0.000000013694 -707.067117620569 -0.000000000059 -707.067117620581 -0.000000000011 -707.067117621 6 7.049379836784e+02 -2.814831917407e+03 8.345345776020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8525.300S Fri Apr 21 22:32:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.494671 -0.655725 0.356274 -0.639970 0.308049 0.331180 0.302477 -0.924338 0.590053 -0.530464 0.281561 0.287089 -0.537638 0.287845 0.274661 0.855074 -0.379684 -0.358275 -0.342838 0.00000 -24.66131 -24.65688 -24.65580 -19.18733 -19.17340 -19.15947 -19.15135 -19.13303 -6.88163 -1.21728 -1.17465 -1.17270 -1.08721 -1.06125 -1.05078 -1.03972 -1.02060 -0.61908 -0.60438 -0.58158 -0.57765 -0.55132 -0.54710 -0.53587 -0.52084 -0.51038 -0.45794 -0.44543 -0.43580 -0.43077 -0.42816 -0.42018 -0.40838 -0.40379 -0.39115 -0.38341 -0.38151 -0.36408 -0.35626 -0.35150 -0.32453 -0.02376 -0.00609 0.02926 0.03610 0.05880 0.06146 0.08059 0.10186 0.10836 0.12140 0.12220 0.12455 0.14349 0.14639 0.15026 0.16056 0.16535 0.17036 0.17555 0.19226 0.20004 0.20471 0.21048 0.21256 0.22163 0.22465 0.23344 0.24248 0.25307 0.25775 0.26882 0.28007 0.28189 0.29632 0.30201 0.31027 0.32382 0.32854 0.33625 0.34312 0.36059 0.37550 0.38438 0.40466 0.41860 0.43074 0.46007 0.46186 0.47618 0.48071 0.49759 0.50402 0.51161 0.52564 0.54111 0.55050 0.56482 0.57881 0.58724 0.62150 0.63595 0.64355 0.67137 0.73635 0.88187 0.91278 0.92875 0.93991 0.95159 0.95779 0.97131 0.97743 0.98316 0.99622 1.00937 1.02483 1.04349 1.05797 1.07547 1.10335 1.13975 1.21535 1.23646 1.24291 1.25818 1.26906 1.29164 1.30748 1.32250 1.32649 1.33763 1.34653 1.36322 1.36785 1.38681 1.39268 1.40516 1.43486 1.43840 1.45017 1.45401 1.45816 1.48557 1.50495 1.52715 1.54732 1.56859 1.58214 1.60741 1.62778 1.67677 1.69399 1.71759 1.73954 1.76780 1.79853 1.89587 1.93849 1.95493 2.00327 2.00897 2.03964 2.05684 2.06752 2.07975 2.09844 2.14636 2.19891 2.20566 2.27652 2.29367 2.33197 2.38908 2.41655 2.44488 2.45055 2.58963 2.59422 2.62850 2.66739 2.73602 2.75116 2.81385 2.85304 3.05525 3.06626 3.08612 3.11670 3.12338 3.15406 3.15631 3.17422 3.18664 3.24542 3.28000 3.28652 3.32587 3.35285 3.41898 3.58518 3.65248 3.68140 3.71060 3.76568 3.77335 3.78866 3.79858 3.80637 3.82378 3.83139 3.84841 3.86642 3.87777 3.89069 3.89524 3.92146 3.95389 3.97581 4.07044 4.24127 4.25603 4.36238 4.62998 4.65387 4.94573 4.94784 4.98074 5.02457 5.05673 5.32494 5.35136 5.38494 5.40828 5.44805 5.57704 5.58674 5.61102 5.62911 5.73903 6.28987 6.31149 6.35318 6.36013 6.42429 6.43773 6.46432 6.61341 6.64170 14.52465 49.83133 49.86959 49.88079 49.91092 49.94018 66.82219 66.83023 66.83493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.496761 -0.633163 0.337885 -0.677464 0.304476 0.312217 0.319190 -0.905627 0.612377 -0.561347 0.307232 0.292566 -0.567502 0.291361 0.283359 0.886062 -0.372518 -0.366607 -0.359258 -0.00000 3.71849956e-01 9.64136716e-01 1.60462378e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9451 2.4506 4.0785 4.8511 -47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895 4.8628 -5.7228 0.8600 5.7680 -4.1323 3.8895 42.6109 -3.0842 23.6377 6.3427 13.7525 53.9506 -9.3234 1.2250 10.5765 7.4489 -1180.0081 -444.1277 -270.0470 20.8115 -14.9252 34.6774 22.3456 -62.0380 9.9537 -269.5897 -231.8714 -125.1701 38.9494 11.1484 -0.3069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0671176 7.101E-9 2.806E-5 4.7853343,-6.6289451,1.8436108,-2.7485466,-2.1882446,-2.1257432 C01 [X(B1F3H10O5)] 0.6517771 -0.6808555 1.6595999 -0.000048868 -0.000013235 -0.000014834 -0.000045784 0.000006852 0.000044040 0.000000932 -0.000004753 -0.000050665 0.000018734 -0.000047099 0.000013512 -0.000039546 0.000051629 -0.000019711 0.000024052 0.000003744 0.000026343 0.000020836 0.000010553 -0.000017646 -0.000004799 0.000019770 0.000024594 0.000023636 -0.000028837 -0.000028357 -0.000025846 -0.000046724 -0.000002082 0.000026084 0.000026538 -0.000011365 0.000013116 0.000021401 0.000010121 0.000006500 -0.000034466 0.000026002 0.000012900 0.000023084 0.000016268 -0.000002794 0.000008775 -0.000031665 0.000013693 -0.000036945 0.000049588 0.000043688 0.000002257 -0.000053201 0.000009170 -0.000007429 -0.000005634 -0.000045704 0.000044883 0.000024692 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization 5H2O-BF3/ CONF36 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; Optimization 5H2O-BF3/ CONF36 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 17 9 16 11 12 14 15 17 18 19 0.9908 1.7009 0.987 0.9714 1.481 1.8064 0.9738 2.0639 0.9618 1.8143 1.039 1.5333 0.9695 0.9678 0.9687 0.9623 1.4157 1.3847 1.3865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 2 5 5 6 4 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 3 4 4 4 5 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 10 6 7 7 17 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 156.2595 101.7157 102.8463 108.8886 152.5491 96.3037 106.8276 135.7407 157.3461 136.7714 114.3868 112.0333 115.5979 93.9321 104.026 104.0504 96.3522 125.918 106.7162 107.7844 107.3268 106.3409 110.3229 110.714 114.0322 125.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 9 8 8 5 5 -1 -2 175.6367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2189 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 6 7 5 7 4 1 1 1 9 9 9 3 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 8 8 8 8 8 8 10 13 16 16 16 8 8 13 13 3 3 6 6 8 8 8 8 10 10 5 5 6 6 17 16 16 16 16 16 16 11 14 17 17 17 9 16 14 15 10 10 4 4 1 16 1 16 11 12 17 17 2 2 16 17 18 19 17 18 19 12 15 5 5 5 161.7905 27.7456 -6.0888 -122.0647 -45.4862 67.2443 41.2791 -66.8371 167.8986 -59.0277 -86.1186 46.9551 37.0208 -68.5243 -20.8996 -162.7304 67.0348 -170.9134 -35.0645 82.8828 -158.2912 -35.8769 -50.5723 68.2536 -169.3321 -105.5232 -130.521 72.1536 -44.7397 -171.9218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00088 0.00110 0.00144 0.00187 0.00283 0.00368 0.00413 0.00561 0.00612 0.00956 0.01115 0.01193 0.01426 0.01479 0.01661 0.02061 0.02197 0.02498 0.03425 0.03569 0.04128 0.04300 0.04929 0.05255 0.06223 0.07733 0.08851 0.09319 0.10076 0.10951 0.11551 0.12434 0.13670 0.17413 0.20391 0.24420 0.26873 0.28963 0.31078 0.35583 0.40391 0.45995 0.47479 0.48804 0.50332 0.50685 0.51282 0.51769 0.54066 0.54169 Angle between quadratic step and forces= 79.10 degrees. 1 2 3 0.00205500 0.00000789 0.00000000 0.00000491 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87226 3.21432 1.86519 1.83570 2.79867 3.41362 1.84025 3.90012 1.81746 3.42853 1.96339 2.89749 1.83211 1.82886 1.83063 1.81845 2.67525 2.61674 2.62018 2.72724 1.77527 1.79501 1.90046 2.66248 1.68082 1.86449 2.36912 2.74621 2.38711 1.99643 1.95535 2.01756 1.63942 1.81560 1.81602 1.68166 2.19768 1.86255 1.88119 1.87321 1.85600 1.92550 1.93232 1.99024 2.18321 3.06544 3.02324 2.82378 0.48425 -0.10627 -2.13043 -0.79388 1.17363 0.72046 -1.16653 2.93038 -1.03023 -1.50305 0.81952 0.64614 -1.19597 -0.36477 -2.84018 1.16998 -2.98300 -0.61199 1.44658 -2.76270 -0.62617 -0.88265 1.19125 -2.95540 -1.84173 -2.27802 1.25932 -0.78085 -3.00060 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00007 0.00003 0.00004 -0.00006 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00018 0.00005 -0.00004 0.00094 -0.00035 -0.00009 0.00070 -0.00005 -0.00002 -0.00031 0.00007 -0.00006 -0.00004 -0.00009 -0.00008 -0.00037 0.00009 -0.00024 0.00026 0.00047 -0.00060 0.00033 0.00061 0.00024 -0.00009 -0.00064 0.00147 -0.00131 0.00014 -0.00006 0.00035 -0.00069 -0.00051 0.00009 0.00049 0.00265 0.00026 0.00003 -0.00007 -0.00002 0.00008 0.00013 -0.00015 -0.00234 -0.00014 -0.00067 0.00222 0.00162 -0.00307 -0.00510 0.00023 0.00055 0.00015 0.00051 -0.00144 -0.00070 -0.00115 -0.00041 -0.00020 -0.00003 0.00667 0.00733 -0.00185 -0.00219 -0.00859 0.00057 0.00064 0.00041 0.00007 0.00014 -0.00009 0.00071 -0.00331 0.00166 0.00169 0.00173 -0.00014 0.00018 0.00005 -0.00004 0.00094 -0.00035 -0.00009 0.00070 -0.00005 -0.00002 -0.00031 0.00007 -0.00006 -0.00004 -0.00009 -0.00008 -0.00037 0.00009 -0.00024 0.00026 0.00047 -0.00060 0.00033 0.00061 0.00023 -0.00009 -0.00064 0.00146 -0.00131 0.00014 -0.00006 0.00035 -0.00069 -0.00051 0.00009 0.00048 0.00265 0.00026 0.00002 -0.00007 -0.00002 0.00008 0.00013 -0.00015 -0.00235 -0.00014 -0.00068 0.00222 0.00162 -0.00307 -0.00510 0.00023 0.00055 0.00015 0.00051 -0.00144 -0.00070 -0.00116 -0.00041 -0.00020 -0.00003 0.00667 0.00733 -0.00185 -0.00219 -0.00859 0.00057 0.00064 0.00041 0.00007 0.00014 -0.00009 0.00071 -0.00331 0.00166 0.00169 0.00173 1.87212 3.21450 1.86524 1.83566 2.79962 3.41328 1.84016 3.90082 1.81741 3.42852 1.96308 2.89756 1.83206 1.82883 1.83054 1.81836 2.67488 2.61683 2.61995 2.72750 1.77574 1.79440 1.90080 2.66309 1.68105 1.86440 2.36848 2.74767 2.38580 1.99657 1.95528 2.01791 1.63874 1.81509 1.81611 1.68215 2.20033 1.86281 1.88122 1.87313 1.85598 1.92558 1.93246 1.99009 2.18087 3.06530 3.02256 2.82599 0.48587 -0.10934 -2.13553 -0.79365 1.17418 0.72061 -1.16602 2.92894 -1.03092 -1.50421 0.81911 0.64593 -1.19601 -0.35810 -2.83285 1.16813 -2.98520 -0.62059 1.44714 -2.76207 -0.62576 -0.88259 1.19139 -2.95549 -1.84102 -2.28133 1.26098 -0.77916 -2.99887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000021 0.009151 0.002060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.888610e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.3112645954 19 19 19 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) -0.0190260891 0.000000 3.116632 0.000000 3.653695 0.987015 0.000000 4.563438 2.850385 2.835089 0.000000 3.992855 3.027077 3.103893 0.973818 0.000000 3.519910 0.971408 1.518950 2.063854 2.376798 0.000000 5.365664 3.708079 3.731897 0.961758 1.554209 2.833309 0.000000 0.990757 2.514144 2.854126 3.920265 3.402073 2.968267 4.794884 0.000000 1.706203 1.480994 1.953855 3.336649 3.052549 2.017038 4.237964 1.038980 0.000000 4.740002 2.720613 1.806413 2.924472 3.204792 2.873417 3.723824 3.777472 3.220339 0.000000 4.891210 2.827648 2.107907 2.105549 2.499163 2.643549 2.818892 3.973697 3.394115 0.969513 0.000000 4.367151 3.046940 2.246589 3.232495 3.225036 3.285186 4.070249 3.377468 3.081725 0.967793 1.527142 0.000000 1.700944 4.724922 5.338144 5.917622 5.229084 5.026507 6.602248 2.638190 3.384754 6.400763 6.495720 5.962034 0.000000 2.048477 5.101979 5.596285 5.950769 5.160136 5.355441 6.616702 2.773765 3.679187 6.410478 6.478116 5.856207 0.968726 0.000000 2.395738 5.157455 5.871821 6.161749 5.474828 5.329036 6.746284 3.340710 3.947184 7.015174 7.010547 6.642359 0.962280 1.549408 0.000000 2.114790 3.396391 3.482605 3.634493 2.872074 3.547476 4.416535 1.533285 2.192489 3.732028 3.737845 3.102952 3.243331 2.911020 3.874606 0.000000 2.795913 3.454176 3.665312 2.738793 1.814302 3.206599 3.336041 2.383508 2.630770 3.925686 3.577154 3.522898 3.765383 3.497672 4.094938 1.415683 0.000000 3.196375 3.593013 3.284804 3.704096 3.129296 3.823046 4.524503 2.352246 2.727920 2.905543 3.073268 2.062404 4.480387 4.134072 5.196360 1.384718 2.298540 0.000000 2.429167 4.640925 4.797952 4.902717 4.049118 4.832059 5.600021 2.338748 3.275110 5.039590 5.082383 4.313821 2.804582 2.112924 3.456747 1.386541 2.305477 2.324597 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.666,1.0565,-.4977;-1.3517,1.8236,-.6334;-1.9394,1.1679,-1.0793;-2.3204,.3565,1.6103;-1.4536,-.0724,1.7242;-1.6859,1.7998,.2785;-2.7474,.3545,2.4721;.8284,.574,-.7149;-.0276,1.1616,-.6762;-2.7861,-.4253,-1.169;-2.9785,-.4519,-.2191;-2.0694,-1.0658,-1.2816;3.2965,1.2174,-.041;3.4477,.2796,.1491;3.6242,1.71,.7179;.7384,-.7758,.0069;.2521,-.5354,1.3145;-.154,-1.5633,-.7009;2.0284,-1.2825,.0488; 1.5737944 0.7207483 0.6690644 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067117620597 -707.067117621 1 7.049379884662e+02 -2.814831926978e+03 8.345345823852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.75D+01 8.50D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.16D+00 1.80D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.06D-02 1.70D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 6.96D-05 1.22D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.24D-07 3.51D-05. 38 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.17D-10 9.18D-07. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.44D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.667 1.013 53.712 0.137 1.411 52.056 71.096 -0.120 64.795 -0.022 2.432 64.739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2229.100S Fri Apr 21 22:36:59 2023 -24.66132 -24.65688 -24.65580 -19.18733 -19.17340 -19.15947 -19.15135 -19.13303 -6.88163 -1.21728 -1.17465 -1.17270 -1.08721 -1.06125 -1.05078 -1.03972 -1.02060 -0.61908 -0.60438 -0.58158 -0.57765 -0.55132 -0.54710 -0.53587 -0.52084 -0.51038 -0.45794 -0.44543 -0.43580 -0.43077 -0.42816 -0.42018 -0.40838 -0.40379 -0.39115 -0.38341 -0.38151 -0.36408 -0.35626 -0.35150 -0.32453 -0.02376 -0.00609 0.02926 0.03610 0.05880 0.06146 0.08059 0.10186 0.10836 0.12140 0.12220 0.12455 0.14349 0.14639 0.15026 0.16056 0.16535 0.17036 0.17555 0.19226 0.20004 0.20471 0.21048 0.21256 0.22163 0.22465 0.23344 0.24248 0.25307 0.25775 0.26882 0.28007 0.28189 0.29632 0.30201 0.31027 0.32382 0.32854 0.33625 0.34312 0.36059 0.37550 0.38438 0.40466 0.41860 0.43074 0.46007 0.46186 0.47618 0.48071 0.49759 0.50402 0.51161 0.52564 0.54111 0.55050 0.56482 0.57881 0.58724 0.62150 0.63595 0.64355 0.67137 0.73635 0.88187 0.91278 0.92875 0.93991 0.95159 0.95779 0.97131 0.97743 0.98316 0.99622 1.00937 1.02483 1.04349 1.05797 1.07547 1.10335 1.13975 1.21535 1.23646 1.24291 1.25818 1.26906 1.29164 1.30748 1.32250 1.32649 1.33763 1.34653 1.36322 1.36785 1.38681 1.39268 1.40516 1.43486 1.43840 1.45017 1.45401 1.45816 1.48557 1.50495 1.52715 1.54732 1.56859 1.58214 1.60741 1.62778 1.67677 1.69399 1.71759 1.73954 1.76780 1.79853 1.89587 1.93849 1.95493 2.00327 2.00897 2.03964 2.05684 2.06752 2.07975 2.09844 2.14636 2.19891 2.20566 2.27652 2.29367 2.33197 2.38908 2.41655 2.44488 2.45055 2.58963 2.59422 2.62850 2.66739 2.73602 2.75116 2.81385 2.85304 3.05525 3.06626 3.08612 3.11670 3.12338 3.15406 3.15631 3.17422 3.18664 3.24542 3.28000 3.28652 3.32587 3.35285 3.41898 3.58518 3.65248 3.68140 3.71060 3.76568 3.77335 3.78866 3.79858 3.80637 3.82378 3.83139 3.84841 3.86642 3.87777 3.89069 3.89524 3.92146 3.95389 3.97581 4.07044 4.24127 4.25603 4.36238 4.62998 4.65387 4.94573 4.94784 4.98074 5.02457 5.05673 5.32494 5.35136 5.38494 5.40828 5.44805 5.57704 5.58674 5.61102 5.62911 5.73903 6.28987 6.31149 6.35318 6.36013 6.42429 6.43773 6.46432 6.61341 6.64170 14.52465 49.83133 49.86959 49.88079 49.91092 49.94018 66.82219 66.83023 66.83493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.496761 -0.633164 0.337885 -0.677464 0.304476 0.312217 0.319190 -0.905627 0.612377 -0.561347 0.307232 0.292566 -0.567502 0.291361 0.283359 0.886063 -0.372518 -0.366607 -0.359258 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.016939 -0.053799 0.203511 0.038451 0.007218 0.886063 -0.372518 -0.366607 -0.359258 -0.00000 3.71849912e-01 9.64136266e-01 1.60462392e+00 6.46674243e+01 1.01250410e+00 5.37124583e+01 1.36713508e-01 1.41112348e+00 5.20556870e+01 -2.3471 0.0009 0.0011 0.0012 3.1922 5.0954 29.7270 50.5827 70.7351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7240 50.5650 70.7343 77.8658 99.2239 120.0085 138.9175 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0671176 2.042E-9 2.806E-5 0.1391224 0.1548508 -706.9122669 -706.9113227 -706.970612 4.7853343,-6.6289455,1.8436111,-2.7485472,-2.1882444,-2.1257437 C01 [X(B1F3H10O5)] 0.6517768 -0.6808558 1.6595998 0.893782 -0.3413511 -0.0230231 -0.3612101 0.4745512 -0.0272914 0.009904 -0.0544937 0.2649454 -0.8224357 0.1444851 -0.0034997 0.1691323 -0.8892735 -0.1837621 -0.0007266 -0.2240767 -0.7591481 0.6683644 -0.000409 0.2000444 -0.0026173 0.3561195 -0.0108272 0.2508818 -0.0135068 0.3770726 -0.7353773 0.0300997 0.0426045 0.0550603 -0.5667358 -0.0874257 0.0328892 -0.0537591 -0.7084687 0.4309753 -0.1066657 -0.1457738 -0.117464 0.3311401 0.1522995 -0.140953 0.1407681 0.4458829 0.3502941 0.0784697 -0.0201121 0.1029228 0.3578662 -0.0182485 -0.0546878 -0.0186148 0.3640258 0.3243902 -0.0115015 0.0282662 -0.0368 0.2432943 0.0865756 0.0313156 0.0387177 0.2786529 -1.1182646 0.1399627 0.1011168 0.1226006 -1.1922198 -0.2846062 0.1354072 -0.2975756 -0.6576437 0.4662175 -0.3739792 -0.2674874 -0.4026878 0.9776142 0.4555957 -0.3327168 0.5184628 0.6196713 -0.8764913 0.0789683 -0.1252013 0.0242398 -0.4898193 0.0106052 -0.1174002 0.0292852 -0.6735958 0.3591137 -0.0559888 0.0330634 -0.0591869 0.26869 -0.0462742 0.0301561 -0.0786487 0.4072163 0.3852331 -0.0902884 0.0103452 -0.0891166 0.3220059 -0.0087061 0.0046258 0.0272656 0.3360178 -0.9219072 0.1630916 0.0476682 0.1695197 -0.5359775 -0.0827023 0.0258075 -0.0634098 -0.5130991 0.4914282 -0.0432258 -0.0103323 -0.0170191 0.2495253 0.0314583 0.01448 0.0355076 0.3236106 0.359853 -0.0007184 -0.0207981 0.0393325 0.2470581 0.0579467 -0.0200866 0.0298445 0.2794635 1.9783053 -0.0589035 -0.0037735 -0.0401309 1.8367747 0.0671653 -0.0904088 0.0640341 1.8272216 -0.6336986 0.0025504 0.2496524 -0.0220122 -0.5742066 0.0844347 0.3038958 0.0759297 -0.9973352 -0.8776138 0.2158049 -0.2138225 0.2213935 -0.594376 0.0585493 -0.2219663 0.0817497 -0.617184 -0.7221684 0.2295991 0.1210628 0.2440436 -0.8220311 -0.2547866 0.1395833 -0.2374796 -0.5973063 60.8587807|-5.5023399|55.0024478|-1.5211479|2.2550288|54.574341 -0.000048868 -0.000013230 -0.000014832 -0.000045736 0.000006886 0.000044060 0.000000882 -0.000004753 -0.000050703 0.000018757 -0.000047102 0.000013485 -0.000039551 0.000051638 -0.000019710 0.000024037 0.000003720 0.000026368 0.000020826 0.000010545 -0.000017625 -0.000004818 0.000019758 0.000024599 0.000023649 -0.000028857 -0.000028372 -0.000025834 -0.000046747 -0.000002075 0.000026089 0.000026547 -0.000011377 0.000013107 0.000021415 0.000010130 0.000006489 -0.000034466 0.000025982 0.000012902 0.000023091 0.000016270 -0.000002786 0.000008767 -0.000031649 0.000013676 -0.000036927 0.000049583 0.000043691 0.000002266 -0.000053216 0.000009194 -0.000007439 -0.000005617 -0.000045704 0.000044888 0.000024696 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF36 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.3112645954 19 19 19 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) -0.0190260891 0.000000 3.116632 0.000000 3.653695 0.987015 0.000000 4.563438 2.850385 2.835089 0.000000 3.992855 3.027077 3.103893 0.973818 0.000000 3.519910 0.971408 1.518950 2.063854 2.376798 0.000000 5.365664 3.708079 3.731897 0.961758 1.554209 2.833309 0.000000 0.990757 2.514144 2.854126 3.920265 3.402073 2.968267 4.794884 0.000000 1.706203 1.480994 1.953855 3.336649 3.052549 2.017038 4.237964 1.038980 0.000000 4.740002 2.720613 1.806413 2.924472 3.204792 2.873417 3.723824 3.777472 3.220339 0.000000 4.891210 2.827648 2.107907 2.105549 2.499163 2.643549 2.818892 3.973697 3.394115 0.969513 0.000000 4.367151 3.046940 2.246589 3.232495 3.225036 3.285186 4.070249 3.377468 3.081725 0.967793 1.527142 0.000000 1.700944 4.724922 5.338144 5.917622 5.229084 5.026507 6.602248 2.638190 3.384754 6.400763 6.495720 5.962034 0.000000 2.048477 5.101979 5.596285 5.950769 5.160136 5.355441 6.616702 2.773765 3.679187 6.410478 6.478116 5.856207 0.968726 0.000000 2.395738 5.157455 5.871821 6.161749 5.474828 5.329036 6.746284 3.340710 3.947184 7.015174 7.010547 6.642359 0.962280 1.549408 0.000000 2.114790 3.396391 3.482605 3.634493 2.872074 3.547476 4.416535 1.533285 2.192489 3.732028 3.737845 3.102952 3.243331 2.911020 3.874606 0.000000 2.795913 3.454176 3.665312 2.738793 1.814302 3.206599 3.336041 2.383508 2.630770 3.925686 3.577154 3.522898 3.765383 3.497672 4.094938 1.415683 0.000000 3.196375 3.593013 3.284804 3.704096 3.129296 3.823046 4.524503 2.352246 2.727920 2.905543 3.073268 2.062404 4.480387 4.134072 5.196360 1.384718 2.298540 0.000000 2.429167 4.640925 4.797952 4.902717 4.049118 4.832059 5.600021 2.338748 3.275110 5.039590 5.082383 4.313821 2.804582 2.112924 3.456747 1.386541 2.305477 2.324597 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.666,1.0565,-.4977;-1.3517,1.8236,-.6334;-1.9394,1.1679,-1.0793;-2.3204,.3565,1.6103;-1.4536,-.0724,1.7242;-1.6859,1.7998,.2785;-2.7474,.3545,2.4721;.8284,.574,-.7149;-.0276,1.1616,-.6762;-2.7861,-.4253,-1.169;-2.9785,-.4519,-.2191;-2.0694,-1.0658,-1.2816;3.2965,1.2174,-.041;3.4477,.2796,.1491;3.6242,1.71,.7179;.7384,-.7758,.0069;.2521,-.5354,1.3145;-.154,-1.5633,-.7009;2.0284,-1.2825,.0488; 1.5737944 0.7207483 0.6690644 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067117620588 -707.067117621 1 7.049379814605e+02 -2.814831923211e+03 8.345345856233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.200S Fri Apr 21 22:37:04 2023 -24.66131 -24.65688 -24.65580 -19.18733 -19.17340 -19.15947 -19.15135 -19.13303 -6.88163 -1.21728 -1.17465 -1.17270 -1.08721 -1.06125 -1.05078 -1.03972 -1.02060 -0.61908 -0.60438 -0.58158 -0.57765 -0.55132 -0.54710 -0.53587 -0.52084 -0.51038 -0.45794 -0.44543 -0.43580 -0.43077 -0.42816 -0.42018 -0.40838 -0.40379 -0.39115 -0.38341 -0.38151 -0.36408 -0.35626 -0.35150 -0.32453 -0.02376 -0.00609 0.02926 0.03610 0.05880 0.06146 0.08059 0.10186 0.10836 0.12140 0.12220 0.12455 0.14349 0.14639 0.15026 0.16056 0.16535 0.17036 0.17555 0.19226 0.20004 0.20471 0.21048 0.21256 0.22163 0.22465 0.23344 0.24248 0.25307 0.25775 0.26882 0.28007 0.28189 0.29632 0.30201 0.31027 0.32382 0.32854 0.33625 0.34312 0.36059 0.37550 0.38438 0.40466 0.41860 0.43074 0.46007 0.46186 0.47618 0.48071 0.49759 0.50402 0.51161 0.52564 0.54111 0.55050 0.56482 0.57881 0.58724 0.62150 0.63595 0.64355 0.67137 0.73635 0.88187 0.91278 0.92875 0.93991 0.95159 0.95779 0.97131 0.97743 0.98316 0.99622 1.00937 1.02483 1.04349 1.05797 1.07547 1.10335 1.13975 1.21535 1.23646 1.24291 1.25818 1.26906 1.29164 1.30748 1.32250 1.32649 1.33763 1.34653 1.36322 1.36785 1.38681 1.39268 1.40516 1.43486 1.43840 1.45017 1.45401 1.45816 1.48557 1.50495 1.52715 1.54732 1.56859 1.58214 1.60741 1.62778 1.67677 1.69399 1.71759 1.73954 1.76780 1.79853 1.89587 1.93849 1.95493 2.00327 2.00897 2.03964 2.05684 2.06752 2.07975 2.09844 2.14636 2.19891 2.20566 2.27652 2.29367 2.33197 2.38908 2.41655 2.44488 2.45055 2.58963 2.59422 2.62850 2.66739 2.73602 2.75116 2.81385 2.85304 3.05525 3.06626 3.08612 3.11670 3.12338 3.15406 3.15631 3.17422 3.18664 3.24542 3.28000 3.28652 3.32587 3.35285 3.41898 3.58518 3.65248 3.68140 3.71060 3.76568 3.77335 3.78866 3.79858 3.80637 3.82378 3.83139 3.84841 3.86642 3.87777 3.89069 3.89524 3.92146 3.95389 3.97581 4.07044 4.24127 4.25603 4.36238 4.62998 4.65387 4.94573 4.94784 4.98074 5.02457 5.05673 5.32494 5.35136 5.38494 5.40828 5.44805 5.57704 5.58674 5.61102 5.62911 5.73903 6.28987 6.31149 6.35318 6.36013 6.42429 6.43773 6.46432 6.61341 6.64170 14.52465 49.83133 49.86959 49.88079 49.91092 49.94018 66.82219 66.83023 66.83493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.496761 -0.633163 0.337885 -0.677464 0.304476 0.312217 0.319190 -0.905627 0.612377 -0.561347 0.307232 0.292566 -0.567502 0.291361 0.283359 0.886062 -0.372517 -0.366607 -0.359258 -0.00000 0.9451 2.4506 4.0785 4.8511 -47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895 4.8628 -5.7228 0.8600 5.7680 -4.1323 3.8895 42.6109 -3.0842 23.6377 6.3427 13.7525 53.9506 -9.3234 1.2250 10.5765 7.4489 -1180.0082 -444.1277 -270.0470 20.8115 -14.9252 34.6774 22.3456 -62.0379 9.9537 -269.5897 -231.8714 -125.1701 38.9494 11.1484 -0.3069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0671176 RMSD=2.301e-09 Dipole=0.6517772,-0.6808556,1.6595999 Quadrupole=4.7853337,-6.6289443,1.8436106,-2.7485458,-2.1882441,-2.1257428 PG=C01 [X(B1F3H10O5)] 0 1.9780367155 0.0204903136 -0.2843251445 0 0.1499216298 2.2106738464 0.9704598834 0 -0.6450310764 2.4584459523 0.4405002695 0 -1.8335229547 0.5506818796 2.1684040661 0 -1.4488225138 -0.2392201876 1.7484256075 0 -0.254819429 1.8158665294 1.7603624654 0 -2.2889688795 0.2508874709 2.960660605 0 1.0648436474 0.3599842197 -0.4643864532 0 0.7648954836 1.1355052788 0.1585716117 0 -2.2735083845 2.1160801561 -0.2623321865 0 -2.5763190972 1.6168151899 0.5116154398 0 -2.1029165781 1.4355198638 -0.9289352273 0 3.2673843289 -1.0872730482 -0.344781935 0 2.7737294629 -1.8031181886 -0.7717494785 0 3.7152771995 -1.4741467498 0.4139699362 0 0.0523668114 -0.7779902434 -0.6400814157 0 -0.3630254304 -1.1900470606 0.6490331835 0 -1.0210602562 -0.2687855945 -1.351354736 0 0.7251413825 -1.8019740531 -1.2891784525 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF36 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.3112645954 19 19 19 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) -0.0190260891 0.000000 3.116632 0.000000 3.653695 0.987015 0.000000 4.563438 2.850385 2.835089 0.000000 3.992855 3.027077 3.103893 0.973818 0.000000 3.519910 0.971408 1.518950 2.063854 2.376798 0.000000 5.365664 3.708079 3.731897 0.961758 1.554209 2.833309 0.000000 0.990757 2.514144 2.854126 3.920265 3.402073 2.968267 4.794884 0.000000 1.706203 1.480994 1.953855 3.336649 3.052549 2.017038 4.237964 1.038980 0.000000 4.740002 2.720613 1.806413 2.924472 3.204792 2.873417 3.723824 3.777472 3.220339 0.000000 4.891210 2.827648 2.107907 2.105549 2.499163 2.643549 2.818892 3.973697 3.394115 0.969513 0.000000 4.367151 3.046940 2.246589 3.232495 3.225036 3.285186 4.070249 3.377468 3.081725 0.967793 1.527142 0.000000 1.700944 4.724922 5.338144 5.917622 5.229084 5.026507 6.602248 2.638190 3.384754 6.400763 6.495720 5.962034 0.000000 2.048477 5.101979 5.596285 5.950769 5.160136 5.355441 6.616702 2.773765 3.679187 6.410478 6.478116 5.856207 0.968726 0.000000 2.395738 5.157455 5.871821 6.161749 5.474828 5.329036 6.746284 3.340710 3.947184 7.015174 7.010547 6.642359 0.962280 1.549408 0.000000 2.114790 3.396391 3.482605 3.634493 2.872074 3.547476 4.416535 1.533285 2.192489 3.732028 3.737845 3.102952 3.243331 2.911020 3.874606 0.000000 2.795913 3.454176 3.665312 2.738793 1.814302 3.206599 3.336041 2.383508 2.630770 3.925686 3.577154 3.522898 3.765383 3.497672 4.094938 1.415683 0.000000 3.196375 3.593013 3.284804 3.704096 3.129296 3.823046 4.524503 2.352246 2.727920 2.905543 3.073268 2.062404 4.480387 4.134072 5.196360 1.384718 2.298540 0.000000 2.429167 4.640925 4.797952 4.902717 4.049118 4.832059 5.600021 2.338748 3.275110 5.039590 5.082383 4.313821 2.804582 2.112924 3.456747 1.386541 2.305477 2.324597 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.666,1.0565,-.4977;-1.3517,1.8236,-.6334;-1.9394,1.1679,-1.0793;-2.3204,.3565,1.6103;-1.4536,-.0724,1.7242;-1.6859,1.7998,.2785;-2.7474,.3545,2.4721;.8284,.574,-.7149;-.0276,1.1616,-.6762;-2.7861,-.4253,-1.169;-2.9785,-.4519,-.2191;-2.0694,-1.0658,-1.2816;3.2965,1.2174,-.041;3.4477,.2796,.1491;3.6242,1.71,.7179;.7384,-.7758,.0069;.2521,-.5354,1.3145;-.154,-1.5633,-.7009;2.0284,-1.2825,.0488; 1.5737944 0.7207483 0.6690644 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= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067117620588 -707.067117621 1 7.049379814605e+02 -2.814831923211e+03 8.345345856233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.4680 166.02 0.0428 0.000 41 42 0.64307 41 43 0.27720 -706.792674459 2 Singlet-A 7.9893 155.19 0.0243 0.000 39 42 -0.34967 39 43 -0.27228 40 42 0.46229 40 43 0.24442 41 43 0.10626 3 Singlet-A 8.0059 154.87 0.0277 0.000 39 42 0.17917 41 42 -0.26990 41 43 0.60893 4 Singlet-A 8.1143 152.80 0.0778 0.000 38 42 0.51979 38 43 -0.26261 39 42 0.26124 40 42 0.22223 41 43 -0.13610 5 Singlet-A 8.2003 151.19 0.0153 0.000 38 42 -0.34145 38 43 0.11061 39 42 0.37259 39 43 0.18510 40 42 0.41182 6 Singlet-A 8.6634 143.11 0.0042 0.000 37 42 0.16231 39 42 0.17549 40 42 -0.21689 40 43 0.58805 41 44 0.17156 7 Singlet-A 8.7616 141.51 0.0232 0.000 39 42 0.10159 39 43 -0.20209 40 43 -0.19149 41 44 0.61187 8 Singlet-A 8.7844 141.14 0.0144 0.000 37 42 0.12960 38 42 0.10042 39 42 -0.29551 39 43 0.54238 41 44 0.24875 9 Singlet-A 8.8605 139.93 0.0151 0.000 36 42 0.19365 37 42 0.55131 38 42 0.15400 38 43 0.24653 39 43 -0.13750 40 43 -0.19308 10 Singlet-A 8.9709 138.21 0.0025 0.000 35 42 0.10442 36 42 0.58700 37 42 -0.30517 38 42 0.10477 38 43 0.16716 11 Singlet-A 9.1009 136.23 0.0020 0.000 36 42 -0.29050 37 42 -0.19141 38 42 0.21903 38 43 0.55891 12 Singlet-A 9.1372 135.69 0.0207 0.000 35 42 -0.29776 41 45 0.60392 41 47 0.10043 13 Singlet-A 9.2210 134.46 0.0204 0.000 35 42 0.58288 35 43 0.13079 36 42 -0.11909 41 45 0.31304 14 Singlet-A 9.4464 131.25 0.0013 0.000 37 43 0.68120 15 Singlet-A 9.4978 130.54 0.0066 0.000 33 42 0.15178 34 42 0.20234 35 42 -0.10032 36 43 -0.37241 39 44 -0.18497 40 44 0.44021 16 Singlet-A 9.5165 130.28 0.0113 0.000 34 42 -0.35139 35 43 0.11870 36 43 0.41374 39 44 -0.12728 40 44 0.34774 17 Singlet-A 9.5598 129.69 0.0075 0.000 33 42 0.15793 34 42 0.51280 35 43 0.20382 36 43 0.35903 18 Singlet-A 9.6066 129.06 0.0642 0.000 33 42 0.46058 34 42 -0.18206 35 43 0.34948 36 43 -0.14320 40 44 -0.26905 19 Singlet-A 9.6354 128.68 0.0167 0.000 36 43 -0.10481 39 44 0.58764 39 45 -0.13178 40 44 0.21897 20 Singlet-A 9.7641 126.98 0.0005 0.000 40 44 0.12056 40 45 0.14510 41 46 0.61490 41 47 -0.16901 41 48 0.10817 PT2195.900S Fri Apr 21 22:41:39 2023 -24.66131 -24.65688 -24.65580 -19.18733 -19.17340 -19.15947 -19.15135 -19.13303 -6.88163 -1.21728 -1.17465 -1.17270 -1.08721 -1.06125 -1.05078 -1.03972 -1.02060 -0.61908 -0.60438 -0.58158 -0.57765 -0.55132 -0.54710 -0.53587 -0.52084 -0.51038 -0.45794 -0.44543 -0.43580 -0.43077 -0.42816 -0.42018 -0.40838 -0.40379 -0.39115 -0.38341 -0.38151 -0.36408 -0.35626 -0.35150 -0.32453 -0.02376 -0.00609 0.02926 0.03610 0.05880 0.06146 0.08059 0.10186 0.10836 0.12140 0.12220 0.12455 0.14349 0.14639 0.15026 0.16056 0.16535 0.17036 0.17555 0.19226 0.20004 0.20471 0.21048 0.21256 0.22163 0.22465 0.23344 0.24248 0.25307 0.25775 0.26882 0.28007 0.28189 0.29632 0.30201 0.31027 0.32382 0.32854 0.33625 0.34312 0.36059 0.37550 0.38438 0.40466 0.41860 0.43074 0.46007 0.46186 0.47618 0.48071 0.49759 0.50402 0.51161 0.52564 0.54111 0.55050 0.56482 0.57881 0.58724 0.62150 0.63595 0.64355 0.67137 0.73635 0.88187 0.91278 0.92875 0.93991 0.95159 0.95779 0.97131 0.97743 0.98316 0.99622 1.00937 1.02483 1.04349 1.05797 1.07547 1.10335 1.13975 1.21535 1.23646 1.24291 1.25818 1.26906 1.29164 1.30748 1.32250 1.32649 1.33763 1.34653 1.36322 1.36785 1.38681 1.39268 1.40516 1.43486 1.43840 1.45017 1.45401 1.45816 1.48557 1.50495 1.52715 1.54732 1.56859 1.58214 1.60741 1.62778 1.67677 1.69399 1.71759 1.73954 1.76780 1.79853 1.89587 1.93849 1.95493 2.00327 2.00897 2.03964 2.05684 2.06752 2.07975 2.09844 2.14636 2.19891 2.20566 2.27652 2.29367 2.33197 2.38908 2.41655 2.44488 2.45055 2.58963 2.59422 2.62850 2.66739 2.73602 2.75116 2.81385 2.85304 3.05525 3.06626 3.08612 3.11670 3.12338 3.15406 3.15631 3.17422 3.18664 3.24542 3.28000 3.28652 3.32587 3.35285 3.41898 3.58518 3.65248 3.68140 3.71060 3.76568 3.77335 3.78866 3.79858 3.80637 3.82378 3.83139 3.84841 3.86642 3.87777 3.89069 3.89524 3.92146 3.95389 3.97581 4.07044 4.24127 4.25603 4.36238 4.62998 4.65387 4.94573 4.94784 4.98074 5.02457 5.05673 5.32494 5.35136 5.38494 5.40828 5.44805 5.57704 5.58674 5.61102 5.62911 5.73903 6.28987 6.31149 6.35318 6.36013 6.42429 6.43773 6.46432 6.61341 6.64170 14.52465 49.83133 49.86959 49.88079 49.91092 49.94018 66.82219 66.83023 66.83493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.496761 -0.633163 0.337885 -0.677464 0.304476 0.312217 0.319190 -0.905627 0.612377 -0.561347 0.307232 0.292566 -0.567502 0.291361 0.283359 0.886062 -0.372517 -0.366607 -0.359258 -0.00000 0.9451 2.4506 4.0785 4.8511 -47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895 4.8628 -5.7228 0.8600 5.7680 -4.1323 3.8895 42.6109 -3.0842 23.6377 6.3427 13.7525 53.9506 -9.3234 1.2250 10.5765 7.4489 -1180.0082 -444.1277 -270.0470 20.8115 -14.9252 34.6774 22.3456 -62.0379 9.9537 -269.5897 -231.8714 -125.1701 38.9494 11.1484 -0.3069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0671176 RMSD=2.301e-09 PG=C01 [X(B1F3H10O5)] 0 1.9780367155 0.0204903136 -0.2843251445 0 0.1499216298 2.2106738464 0.9704598834 0 -0.6450310764 2.4584459523 0.4405002695 0 -1.8335229547 0.5506818796 2.1684040661 0 -1.4488225138 -0.2392201876 1.7484256075 0 -0.254819429 1.8158665294 1.7603624654 0 -2.2889688795 0.2508874709 2.960660605 0 1.0648436474 0.3599842197 -0.4643864532 0 0.7648954836 1.1355052788 0.1585716117 0 -2.2735083845 2.1160801561 -0.2623321865 0 -2.5763190972 1.6168151899 0.5116154398 0 -2.1029165781 1.4355198638 -0.9289352273 0 3.2673843289 -1.0872730482 -0.344781935 0 2.7737294629 -1.8031181886 -0.7717494785 0 3.7152771995 -1.4741467498 0.4139699362 0 0.0523668114 -0.7779902434 -0.6400814157 0 -0.3630254304 -1.1900470606 0.6490331835 0 -1.0210602562 -0.2687855945 -1.351354736 0 0.7251413825 -1.8019740531 -1.2891784525 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.978,.0205,-.2843;.1499,2.2107,.9705;-.645,2.4584,.4405;-1.8335,.5507,2.1684;-1.4488,-.2392,1.7484;-.2548,1.8159,1.7604;-2.289,.2509,2.9607;1.0648,.36,-.4644;.7649,1.1355,.1586;-2.2735,2.1161,-.2623;-2.5763,1.6168,.5116;-2.1029,1.4355,-.9289;3.2674,-1.0873,-.3448;2.7737,-1.8031,-.7717;3.7153,-1.4741,.414;.0524,-.778,-.6401;-.363,-1.19,.649;-1.0211,-.2688,-1.3514;.7251,-1.802,-1.2892; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF36 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 568.3112645954 19 19 19 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) -0.0190260891 0.000000 3.116632 0.000000 3.653695 0.987015 0.000000 4.563438 2.850385 2.835089 0.000000 3.992855 3.027077 3.103893 0.973818 0.000000 3.519910 0.971408 1.518950 2.063854 2.376798 0.000000 5.365664 3.708079 3.731897 0.961758 1.554209 2.833309 0.000000 0.990757 2.514144 2.854126 3.920265 3.402073 2.968267 4.794884 0.000000 1.706203 1.480994 1.953855 3.336649 3.052549 2.017038 4.237964 1.038980 0.000000 4.740002 2.720613 1.806413 2.924472 3.204792 2.873417 3.723824 3.777472 3.220339 0.000000 4.891210 2.827648 2.107907 2.105549 2.499163 2.643549 2.818892 3.973697 3.394115 0.969513 0.000000 4.367151 3.046940 2.246589 3.232495 3.225036 3.285186 4.070249 3.377468 3.081725 0.967793 1.527142 0.000000 1.700944 4.724922 5.338144 5.917622 5.229084 5.026507 6.602248 2.638190 3.384754 6.400763 6.495720 5.962034 0.000000 2.048477 5.101979 5.596285 5.950769 5.160136 5.355441 6.616702 2.773765 3.679187 6.410478 6.478116 5.856207 0.968726 0.000000 2.395738 5.157455 5.871821 6.161749 5.474828 5.329036 6.746284 3.340710 3.947184 7.015174 7.010547 6.642359 0.962280 1.549408 0.000000 2.114790 3.396391 3.482605 3.634493 2.872074 3.547476 4.416535 1.533285 2.192489 3.732028 3.737845 3.102952 3.243331 2.911020 3.874606 0.000000 2.795913 3.454176 3.665312 2.738793 1.814302 3.206599 3.336041 2.383508 2.630770 3.925686 3.577154 3.522898 3.765383 3.497672 4.094938 1.415683 0.000000 3.196375 3.593013 3.284804 3.704096 3.129296 3.823046 4.524503 2.352246 2.727920 2.905543 3.073268 2.062404 4.480387 4.134072 5.196360 1.384718 2.298540 0.000000 2.429167 4.640925 4.797952 4.902717 4.049118 4.832059 5.600021 2.338748 3.275110 5.039590 5.082383 4.313821 2.804582 2.112924 3.456747 1.386541 2.305477 2.324597 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.666,1.0565,-.4977;-1.3517,1.8236,-.6334;-1.9394,1.1679,-1.0793;-2.3204,.3565,1.6103;-1.4536,-.0724,1.7242;-1.6859,1.7998,.2785;-2.7474,.3545,2.4721;.8284,.574,-.7149;-.0276,1.1616,-.6762;-2.7861,-.4253,-1.169;-2.9785,-.4519,-.2191;-2.0694,-1.0658,-1.2816;3.2965,1.2174,-.041;3.4477,.2796,.1491;3.6242,1.71,.7179;.7384,-.7758,.0069;.2521,-.5354,1.3145;-.154,-1.5633,-.7009;2.0284,-1.2825,.0488; 1.5737944 0.7207483 0.6690644 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= 441 RedAO= T EigKep= 5.22D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071008817444 -707.106538227114 -0.035529409670 -707.106731772696 -0.000193545583 -707.107016134557 -0.000284361861 -707.107033988064 -0.000017853507 -707.107035073601 -0.000001085537 -707.107035153917 -0.000000080316 -707.107035164862 -0.000000010945 -707.107035164938 -0.000000000076 -707.107035165016 -0.000000000078 -707.107035165 10 7.048204461207e+02 -2.815031068009e+03 8.348113482171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT981.300S Fri Apr 21 22:43:42 2023 -24.65748 -24.65411 -24.65264 -19.18374 -19.17192 -19.15646 -19.15035 -19.13248 -6.86963 -1.21192 -1.17009 -1.16795 -1.08329 -1.05820 -1.04710 -1.03658 -1.01826 -0.61504 -0.59949 -0.57838 -0.57332 -0.54895 -0.54382 -0.53219 -0.51648 -0.50635 -0.45626 -0.44420 -0.43359 -0.42818 -0.42645 -0.41839 -0.40711 -0.40179 -0.39022 -0.38164 -0.37976 -0.36306 -0.35448 -0.35026 -0.32458 -0.02287 -0.00590 0.02852 0.03530 0.05866 0.06065 0.07903 0.10027 0.10604 0.11920 0.12100 0.12186 0.14287 0.14487 0.14859 0.15643 0.16056 0.16900 0.17230 0.18948 0.19745 0.20067 0.20793 0.20891 0.21357 0.21992 0.23063 0.23711 0.24187 0.24657 0.26258 0.26942 0.27817 0.28378 0.29491 0.29770 0.31059 0.31891 0.32704 0.33993 0.35223 0.36123 0.37235 0.38452 0.39367 0.40823 0.41236 0.42824 0.44723 0.45350 0.45896 0.47013 0.47173 0.48118 0.48533 0.51303 0.51412 0.52158 0.53219 0.53619 0.54986 0.56846 0.59824 0.60312 0.61986 0.63893 0.64095 0.64582 0.65868 0.67149 0.69248 0.70218 0.71538 0.73468 0.73892 0.76052 0.78100 0.78877 0.79587 0.82018 0.83050 0.84386 0.85406 0.86534 0.88218 0.89007 0.89655 0.90993 0.91274 0.94410 0.95383 0.95978 0.96633 0.98622 0.99432 1.00607 1.01110 1.02861 1.03051 1.03746 1.06534 1.07945 1.08457 1.10007 1.10885 1.11951 1.13342 1.14387 1.14908 1.15487 1.18779 1.19287 1.19834 1.21774 1.22075 1.25175 1.25929 1.26941 1.27630 1.27811 1.29678 1.30801 1.31383 1.32305 1.32984 1.34184 1.36213 1.36691 1.38484 1.39344 1.40610 1.40807 1.41785 1.44139 1.44736 1.46386 1.46937 1.49042 1.50609 1.51468 1.51992 1.53979 1.55750 1.58061 1.58385 1.59462 1.60274 1.63191 1.64266 1.67578 1.67878 1.69775 1.71679 1.74992 1.75530 1.80263 1.82897 1.84330 1.85659 1.86587 1.88553 1.90399 1.92574 1.93361 1.94104 2.03639 2.04981 2.07354 2.11316 2.13553 2.17260 2.23782 2.27919 2.31267 2.34898 2.36144 2.49071 2.55603 2.57718 2.59432 2.65555 2.67813 2.70869 2.71992 2.73676 2.75137 2.78229 2.79838 2.82782 2.88054 2.94917 2.98636 2.99798 3.07083 3.09935 3.12480 3.15704 3.19338 3.25015 3.26270 3.27415 3.28305 3.29917 3.32363 3.34049 3.34410 3.37683 3.39046 3.41738 3.43044 3.44028 3.45820 3.46885 3.48346 3.50087 3.50850 3.54338 3.55184 3.62285 3.66248 3.67119 3.76189 3.77144 3.80679 3.86512 3.95812 3.99173 4.00682 4.06170 4.06729 4.10999 4.13130 4.16725 4.19826 4.21848 4.24004 4.26501 4.27111 4.32808 4.37466 4.44640 4.55185 4.60617 4.61724 4.63870 4.65749 4.66506 4.66771 4.68342 4.70000 4.70377 4.73114 4.73861 4.74963 4.76152 4.77943 4.79697 4.81144 4.83561 4.85732 4.91736 4.93107 4.95396 4.95996 4.98534 4.98807 5.01246 5.01927 5.02915 5.05092 5.07792 5.09345 5.11396 5.13750 5.15071 5.16443 5.20587 5.20696 5.21722 5.22558 5.24851 5.26012 5.26437 5.28845 5.29818 5.31376 5.33685 5.37391 5.40007 5.42125 5.44604 5.44826 5.46213 5.52137 5.53341 5.54340 5.56632 5.58304 5.60279 5.61328 5.62538 5.67137 5.68602 5.72445 5.74302 5.74916 5.76239 5.77462 5.80031 5.90363 6.07736 6.41472 6.42441 6.49444 6.50072 6.53516 6.57884 6.63771 6.64218 6.64533 6.65527 6.65825 6.70094 6.71884 6.74591 6.76559 6.79087 6.86693 6.89303 6.92322 6.93324 6.94810 6.97754 6.99939 7.00082 7.01368 7.02801 7.03838 7.05579 7.07820 7.13551 7.17454 7.23549 7.32095 7.34951 7.43427 7.45194 7.48303 7.63405 8.00317 8.02526 14.31793 14.31911 14.36346 14.37151 14.37715 14.38956 14.39880 14.40891 14.42160 14.42793 14.43861 14.44527 14.45764 14.46543 14.57270 14.63378 14.64912 14.66031 14.68895 14.79052 14.91727 15.03568 15.05128 15.06607 15.09628 16.00658 19.33447 19.34547 19.35026 19.35985 19.38832 19.38999 19.39288 19.40566 19.45047 19.45288 19.49785 19.57154 19.58881 19.60618 19.63425 49.96411 49.99011 50.01576 50.03625 50.08344 66.98058 67.06528 67.07829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.466993 -0.614618 0.322429 -0.616367 0.344936 0.256962 0.272889 -1.020378 0.674705 -0.554518 0.273497 0.300462 -0.542286 0.308119 0.231209 1.169249 -0.450854 -0.350718 -0.471713 -0.00000 0.8752 2.5148 3.7396 4.5908 -46.7092 -57.1154 -50.9016 5.5389 -3.9084 3.6105 4.8662 -5.5400 0.6738 5.5389 -3.9084 3.6105 39.6321 -2.3497 22.1840 6.8470 14.4249 50.7284 -9.4545 1.2839 9.8806 6.9460 -1173.4733 -439.2690 -270.4442 21.1327 -14.6485 33.3617 20.8255 -58.6217 9.4518 -267.4372 -229.1268 -124.1375 37.1719 10.8392 -0.3335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070352 RMSD=2.917e-09 Dipole=0.6656666,-0.5685271,1.5798294 Quadrupole=4.673607,-6.2798469,1.60624,-2.6982625,-2.1431484,-1.9892791 PG=C01 [X(B1F3H10O5)] 0 1.9780367155 0.0204903136 -0.2843251445 0 0.1499216298 2.2106738464 0.9704598834 0 -0.6450310764 2.4584459523 0.4405002695 0 -1.8335229547 0.5506818796 2.1684040661 0 -1.4488225138 -0.2392201876 1.7484256075 0 -0.254819429 1.8158665294 1.7603624654 0 -2.2889688795 0.2508874709 2.960660605 0 1.0648436474 0.3599842197 -0.4643864532 0 0.7648954836 1.1355052788 0.1585716117 0 -2.2735083845 2.1160801561 -0.2623321865 0 -2.5763190972 1.6168151899 0.5116154398 0 -2.1029165781 1.4355198638 -0.9289352273 0 3.2673843289 -1.0872730482 -0.344781935 0 2.7737294629 -1.8031181886 -0.7717494785 0 3.7152771995 -1.4741467498 0.4139699362 0 0.0523668114 -0.7779902434 -0.6400814157 0 -0.3630254304 -1.1900470606 0.6490331835 0 -1.0210602562 -0.2687855945 -1.351354736 0 0.7251413825 -1.8019740531 -1.2891784525