Gaussian 16 GINC-CIBELES2-128 LAMSABHI Optimization 5H2O-BF3/ CONF45 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3916;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5303,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2803;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070936/Gau-23875.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070936/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF45/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/ CONF45 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 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 11 10 19 9 16 11 12 14 15 17 18 19 0.9958 1.6457 0.9601 1.0016 1.4526 0.9586 0.9669 1.7618 1.6192 1.8889 1.0407 1.5364 0.9811 0.9619 0.9615 0.9625 1.3872 1.374 1.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 4 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 7 2 2 2 4 4 4 7 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 19 6 9 9 7 11 11 19 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 106.4778 113.3876 107.6648 105.5908 116.4065 101.2165 164.8222 111.6535 112.3602 117.0103 103.8224 103.6785 104.4613 107.3732 100.6828 104.8824 108.9652 106.6887 106.0356 111.7355 110.9392 112.1744 130.8622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 13 10 8 10 13 10 8 10 18 16 4 1 18 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 167.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5431 178.2076 165.8855 180.8858 176.6417 178.0397 180.0392 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 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 5 11 4 1 1 1 9 9 9 8 17 18 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 4 4 7 8 8 8 8 8 8 16 16 16 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 7 7 19 16 16 16 16 16 16 19 19 19 1 16 1 16 11 12 11 12 6 12 6 12 14 15 14 15 19 19 16 17 18 19 17 18 19 7 7 7 -120.3437 108.9383 122.5126 -8.2053 -48.6222 -156.1748 70.7935 -36.7591 -167.4362 -62.0271 -55.4523 49.9567 -79.1369 173.2249 54.2464 -53.3918 108.4163 -13.3226 10.5844 -83.0883 37.6971 157.4423 48.0235 168.8089 -71.446 80.6709 -37.496 -163.2377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 558.6242064970 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= 2.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 33 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00142 0.00203 0.00265 0.00522 0.00743 0.01078 0.01194 0.01517 0.01825 0.02218 0.02542 0.02658 0.02719 0.03335 0.04031 0.04561 0.05691 0.05761 0.06199 0.06972 0.07463 0.08064 0.08313 0.08626 0.09831 0.10982 0.11264 0.11498 0.12378 0.13041 0.14741 0.15143 0.17565 0.19238 0.21164 0.23315 0.27770 0.39796 0.42874 0.46102 0.48454 0.49282 0.50184 0.50829 0.53465 0.54976 0.55136 0.55409 0.55690 0.57478 -2.95346420e-08 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 A29 A30 A31 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 1.87591 3.19940 1.81798 1.89136 2.83467 1.81667 1.83580 3.42756 3.12096 3.48094 1.94427 2.90996 1.85030 1.82778 1.81903 1.83064 2.64272 2.62340 2.63527 1.87427 2.06837 1.87202 1.85871 2.22676 1.79870 2.83760 1.95765 1.92950 2.01975 1.84961 1.78614 1.81038 2.14615 1.67974 1.85967 1.89074 1.84714 1.86339 1.94796 1.93621 1.97238 2.25813 2.75847 2.91906 3.10094 2.79322 3.17524 3.14722 3.07416 3.15038 -2.09783 1.97763 2.07043 -0.13730 -0.89307 -2.75411 1.30679 -0.55425 3.08107 -1.39698 -1.10908 0.69606 -0.70601 -2.61353 1.54638 -0.36114 2.61416 0.23715 -0.32779 -1.43750 0.65371 2.75940 0.81210 2.90331 -1.27418 1.56306 -0.49357 -2.69651 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 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 0.00001 -0.00002 0.00014 0.00000 -0.00000 -0.00011 0.00000 -0.00000 -0.00029 0.00001 0.00011 0.00002 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00010 0.00018 0.00001 0.00002 0.00005 -0.00026 0.00008 -0.00000 -0.00012 0.00011 -0.00002 -0.00000 -0.00004 0.00009 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00024 -0.00011 -0.00008 -0.00005 0.00018 0.00002 0.00001 -0.00004 -0.00008 -0.00005 0.00000 -0.00014 -0.00008 -0.00005 -0.00006 -0.00007 -0.00007 0.00028 0.00030 0.00034 0.00036 0.00003 -0.00004 -0.00008 -0.00015 -0.00032 -0.00038 -0.00029 0.00021 0.00023 0.00022 0.00022 0.00024 0.00023 0.00052 0.00053 0.00054 -0.00001 0.00011 0.00001 -0.00001 -0.00011 0.00001 0.00000 -0.00012 0.00017 0.00009 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00000 -0.00006 -0.00004 0.00000 0.00004 -0.00003 -0.00006 0.00001 0.00000 -0.00002 -0.00007 0.00003 -0.00000 0.00010 -0.00003 0.00005 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00010 0.00004 -0.00009 0.00010 -0.00016 -0.00004 0.00010 0.00003 -0.00020 -0.00024 -0.00008 -0.00013 0.00020 0.00021 0.00009 0.00010 -0.00006 -0.00002 -0.00003 0.00001 0.00064 0.00059 0.00052 0.00047 0.00024 0.00021 -0.00024 -0.00003 -0.00006 -0.00004 -0.00003 -0.00006 -0.00004 0.00011 0.00010 0.00015 -0.00003 0.00026 0.00001 -0.00002 -0.00022 0.00001 -0.00000 -0.00041 0.00017 0.00020 0.00007 -0.00008 0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00004 0.00003 0.00001 -0.00015 0.00014 0.00001 0.00006 0.00002 -0.00032 0.00010 -0.00000 -0.00014 0.00004 0.00002 -0.00001 0.00006 0.00006 0.00007 0.00002 0.00005 -0.00002 -0.00004 -0.00000 -0.00000 0.00024 -0.00021 -0.00003 -0.00013 0.00028 -0.00014 -0.00003 0.00006 -0.00004 -0.00025 -0.00024 -0.00022 -0.00021 0.00015 0.00015 0.00003 0.00002 0.00022 0.00029 0.00031 0.00037 0.00067 0.00055 0.00044 0.00032 -0.00008 -0.00017 -0.00053 0.00017 0.00017 0.00018 0.00019 0.00018 0.00020 0.00064 0.00064 0.00069 1.87588 3.19966 1.81799 1.89134 2.83445 1.81667 1.83580 3.42715 3.12114 3.48114 1.94434 2.90989 1.85033 1.82778 1.81902 1.83064 2.64274 2.62343 2.63531 1.87428 2.06821 1.87215 1.85872 2.22682 1.79872 2.83728 1.95775 1.92949 2.01961 1.84965 1.78616 1.81038 2.14622 1.67980 1.85975 1.89075 1.84719 1.86337 1.94793 1.93621 1.97237 2.25837 2.75826 2.91902 3.10081 2.79350 3.17510 3.14719 3.07423 3.15034 -2.09808 1.97739 2.07021 -0.13751 -0.89291 -2.75396 1.30682 -0.55422 3.08129 -1.39670 -1.10877 0.69643 -0.70534 -2.61298 1.54682 -0.36082 2.61408 0.23698 -0.32831 -1.43733 0.65387 2.75958 0.81229 2.90349 -1.27398 1.56370 -0.49293 -2.69582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001173 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.476727e-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 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 11 10 19 9 16 11 12 14 15 17 18 19 0.9927 1.6931 0.962 1.0009 1.5 0.9613 0.9715 1.8138 1.6515 1.842 1.0289 1.5399 0.9791 0.9672 0.9626 0.9687 1.3985 1.3882 1.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 4 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 7 2 2 2 4 4 4 7 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 19 6 9 9 7 11 11 19 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.3879 118.5087 107.2586 106.4961 127.5839 103.0579 162.5823 112.1651 110.552 115.7233 105.975 102.3384 103.7273 122.9656 96.2418 106.5515 108.3312 105.8332 106.7644 111.61 110.9369 113.0088 129.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 8 2 2 4 8 2 2 1 6 9 11 1 6 9 13 10 8 10 13 10 8 18 16 4 1 18 16 4 -1 -1 -1 -1 -2 -2 -2 158.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2497 177.6709 160.0396 181.9277 180.3223 176.1366 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 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 5 11 4 1 1 1 9 9 9 8 17 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 4 4 7 8 8 8 8 8 8 16 16 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 7 7 19 16 16 16 16 16 16 19 19 1 16 1 16 11 12 11 12 6 12 6 12 14 15 14 15 19 19 16 17 18 19 17 18 19 7 7 -120.1971 113.3096 118.6267 -7.8666 -51.1689 -157.7986 74.8737 -31.756 176.5323 -80.0413 -63.5454 39.8811 -40.4514 -149.7443 88.6011 -20.6919 149.7805 13.5876 -18.7807 -82.3628 37.4547 158.102 46.5301 166.3475 -73.0052 89.5567 -28.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177694741 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3915;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5304,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2802;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; 0.000000 3.015664 0.000000 3.615585 0.960063 0.000000 5.277912 3.904923 3.855019 0.000000 5.991814 4.807474 4.804476 0.958624 0.000000 3.562106 1.001584 1.571746 3.331032 4.170355 0.000000 4.558339 3.712527 3.747887 0.966892 1.533645 3.302261 0.000000 0.995771 2.492713 3.013309 4.307747 5.038518 2.939590 3.583837 0.000000 1.685078 1.452612 2.034446 3.976341 4.808279 1.999057 3.442297 1.040736 0.000000 4.630781 2.611275 3.039071 2.723791 3.303873 1.619166 2.989750 3.934929 3.240087 0.000000 4.845676 2.964017 3.185473 1.761828 2.350586 2.084032 2.168325 4.011542 3.417718 0.981054 0.000000 4.340841 2.960582 3.587930 3.055105 3.501896 2.069684 3.118375 3.729878 3.227567 0.961914 1.535927 0.000000 1.645672 4.425801 5.070185 6.861901 7.523709 4.987182 6.119534 2.625901 3.260555 6.018161 6.344485 5.604948 0.000000 2.139555 4.662876 5.428550 7.033598 7.640502 5.079302 6.334230 3.040319 3.596784 5.939537 6.356750 5.411557 0.961512 0.000000 2.054751 5.048116 5.638753 7.029930 7.625479 5.573861 6.206248 2.897513 3.737654 6.508133 6.721823 6.053002 0.962544 1.525255 0.000000 2.125135 3.445957 4.005870 3.817406 4.311618 3.470704 2.989644 1.536420 2.212713 3.836661 3.745864 3.383410 3.368739 3.508979 3.353089 0.000000 2.806521 3.489322 4.234852 3.837162 4.234200 3.199864 3.244896 2.381209 2.646644 3.147910 3.274617 2.429961 3.855277 3.660111 4.031926 1.387175 0.000000 2.448952 4.650034 5.211568 5.018474 5.396129 4.781488 4.126781 2.336837 3.280779 5.163506 5.083965 4.615688 3.077649 3.212266 2.695287 1.373968 2.285533 0.000000 3.192785 3.733528 4.017437 2.833387 3.266981 3.652171 1.888891 2.339712 2.753958 3.813764 3.373578 3.575304 4.591311 4.851743 4.503870 1.390468 2.288294 2.294191 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:-1.8957,.7878,-.4715;.7623,2.2038,-.6275;1.2215,2.3293,-1.4612;3.0937,-.9286,-.5997;3.5548,-1.6907,-.2455;1.4508,1.8992,.0331;2.1856,-1.2227,-.7537;-.9918,.434,-.6936;-.2726,1.1861,-.6866;2.464,1.1472,1.0477;2.8351,.4159,.5091;1.8776,.7112,1.6732;-3.4586,1.023,-.013;-3.474,1.0569,.9477;-3.8406,.1682,-.2363;-.6624,-.8536,.0772;-.1925,-.5165,1.3381;-1.826,-1.5811,.1456;.3199,-1.5032,-.662; 1.4868384 0.7339370 0.5923036 -24.64989 -24.64399 -24.64197 -19.18267 -19.17576 -19.15534 -19.14876 -19.13712 -6.86581 -1.20830 -1.16460 -1.16033 -1.08385 -1.06821 -1.04831 -1.04071 -1.02237 -0.60641 -0.59604 -0.58890 -0.56841 -0.56422 -0.54811 -0.53274 -0.51175 -0.50175 -0.46020 -0.44817 -0.42816 -0.42394 -0.41995 -0.41131 -0.40166 -0.39687 -0.38748 -0.37627 -0.37038 -0.36368 -0.35571 -0.34191 -0.33214 -0.02519 -0.00701 0.02256 0.03181 0.05360 0.07197 0.07320 0.09597 0.10608 0.11409 0.12048 0.13130 0.14186 0.14394 0.14567 0.15214 0.16158 0.16579 0.17512 0.17759 0.19579 0.20654 0.21027 0.22221 0.22814 0.23898 0.24325 0.25793 0.26224 0.26947 0.27563 0.28890 0.29161 0.29504 0.29710 0.30865 0.31620 0.32998 0.34093 0.34708 0.35473 0.36860 0.38214 0.38443 0.40831 0.42040 0.44829 0.47086 0.47387 0.48115 0.49599 0.50023 0.51347 0.52775 0.54223 0.56311 0.56575 0.56819 0.58884 0.60565 0.63519 0.64997 0.66541 0.75133 0.89314 0.90218 0.93454 0.93806 0.95976 0.96450 0.98103 0.98769 0.99194 1.00566 1.01746 1.02650 1.06979 1.07794 1.09121 1.09708 1.15845 1.19403 1.21878 1.24021 1.24826 1.26085 1.28893 1.31188 1.32336 1.33900 1.34752 1.35611 1.36475 1.38230 1.38874 1.39481 1.40418 1.40952 1.43742 1.44464 1.45644 1.46190 1.48176 1.49842 1.51512 1.55759 1.56461 1.57637 1.60397 1.63062 1.64639 1.66026 1.69241 1.71972 1.77567 1.78440 1.88769 1.93294 1.94823 1.97540 2.00504 2.00597 2.00885 2.03222 2.06987 2.11164 2.20925 2.25144 2.26053 2.28503 2.31600 2.35756 2.37690 2.41486 2.52383 2.53286 2.55053 2.62888 2.64617 2.67474 2.70292 2.78761 2.79493 2.83761 3.06055 3.07443 3.08741 3.10166 3.11997 3.13300 3.17018 3.20985 3.21770 3.25339 3.27726 3.28574 3.30418 3.32697 3.43235 3.58621 3.64718 3.68146 3.71448 3.77904 3.78103 3.80025 3.80383 3.81508 3.82538 3.83647 3.84262 3.85463 3.88832 3.89212 3.90915 3.91803 3.97290 3.98664 4.09488 4.27200 4.28478 4.39234 4.64942 4.66075 4.94802 4.96130 4.97429 5.00233 5.05177 5.31669 5.34702 5.37180 5.39235 5.49592 5.56167 5.62561 5.64897 5.65688 5.79332 6.30074 6.31226 6.35414 6.37904 6.40675 6.43687 6.46339 6.59714 6.66325 14.56087 49.83935 49.86096 49.87438 49.91713 49.94103 66.82760 66.83826 66.84764 1-A. -0.9278 0.8878 -0.0958 1.2877 -42.9249 -58.2711 -53.0059 -7.3801 -3.9162 -2.6097 8.4757 -6.8705 -1.6053 -7.3801 -3.9162 -2.6097 -43.8313 -15.9830 0.8271 21.6280 -31.1947 14.0143 -6.9501 9.3466 -6.0761 -18.7212 -1177.8609 -592.6367 -207.3787 -60.2002 -39.0518 -29.1599 -17.8883 -8.7855 -10.4229 -311.0343 -257.4448 -115.8645 -4.1995 -30.5911 0.8149 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; 0.000000 3.050278 0.000000 3.713239 0.962032 0.000000 5.267239 3.962816 4.026159 0.000000 6.082449 4.920748 4.973843 0.961340 0.000000 3.565535 1.000863 1.581996 3.370027 4.295092 0.000000 4.583218 3.834321 3.999374 0.971463 1.548638 3.397276 0.000000 0.992687 2.527070 3.120056 4.319211 5.142977 2.956921 3.635000 0.000000 1.677690 1.500041 2.133817 4.013284 4.923934 2.035361 3.527365 1.028864 0.000000 4.538738 2.636984 3.128175 2.754439 3.482858 1.651543 3.023290 3.886192 3.237900 0.000000 4.837655 3.036573 3.342590 1.813787 2.518133 2.139255 2.242715 4.042782 3.484218 0.979138 0.000000 4.132974 2.937141 3.624872 3.036420 3.700917 2.084657 3.062816 3.573047 3.133013 0.967221 1.530913 0.000000 1.693051 4.582168 5.291631 6.789421 7.542863 5.066481 6.055574 2.639635 3.335378 5.906947 6.296970 5.343326 0.000000 2.359358 4.903364 5.686332 7.301221 8.060305 5.324378 6.629585 3.303441 3.839927 6.090978 6.600959 5.481439 0.962590 0.000000 2.039977 5.002469 5.731846 6.627046 7.293779 5.361272 5.827267 2.782202 3.643406 5.986650 6.283863 5.329304 0.968732 1.548003 0.000000 2.104743 3.441492 4.087934 3.742034 4.386391 3.439223 2.932144 1.539886 2.192052 3.696158 3.678943 3.138560 3.233853 3.819364 2.907659 0.000000 2.778274 3.420300 4.226735 3.699453 4.317288 3.096401 3.136823 2.383597 2.610582 2.893645 3.090863 2.093364 3.727433 3.997433 3.463881 1.398467 0.000000 2.411782 4.656581 5.315114 4.955981 5.477311 4.754638 4.073154 2.337728 3.262366 5.004383 5.010596 4.337426 2.804804 3.438484 2.119185 1.388241 2.304977 0.000000 3.193266 3.762605 4.150724 2.784181 3.323268 3.661881 1.842034 2.356850 2.761218 3.753606 3.374058 3.422637 4.483541 5.156636 4.143249 1.394527 2.300909 2.320632 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:-1.871,.8266,-.5345;.8267,2.2404,-.7011;1.3218,2.4605,-1.4961;3.0593,-1.0261,-.4788;3.6114,-1.8003,-.3371;1.4842,1.9175,-.0191;2.1586,-1.3546,-.6357;-.9788,.4746,-.7903;-.2586,1.2093,-.7961;2.3445,1.0953,1.1261;2.7962,.367,.6525;1.648,.6471,1.6256;-3.4574,.8021,.0565;-3.7358,1.302,.8305;-3.4588,-.1313,.3156;-.6407,-.7864,.0264;-.1381,-.3845,1.268;-1.8342,-1.483,.1591;.3225,-1.4883,-.6977; 1.5226834 0.7456586 0.6086847 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= 2.23D-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 -3.65028420e-01 3.49277139e-01 -3.76991683e-02 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 -0.002253471 0.000014838 0.000264510 0.001002478 0.000704899 -0.000174241 -0.000644403 0.002234672 0.002288483 0.000403916 0.004204737 -0.000290351 -0.003406866 -0.001890425 -0.000590302 -0.000750465 0.001059060 -0.000297745 0.003872726 -0.004631483 0.001197376 0.002209055 0.002551391 0.000800675 0.000697168 -0.003844366 -0.000227280 0.000584265 0.002336881 0.000510314 -0.001672488 -0.000525525 0.000011745 0.001346495 -0.003154033 -0.002814777 -0.000210374 0.001883798 0.001123458 0.001593017 0.000156401 -0.003203933 0.000299127 -0.003708995 0.000772977 0.000752203 0.000166813 0.002298736 -0.001612902 0.005766480 -0.006147588 0.006747174 -0.005066905 0.001004641 -0.008956655 0.001741764 0.003473304 0.008956655 0.002733109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068001412760 -707.068001667592 -0.000000254832 -707.068001665267 0.000000002326 -707.068001672306 -0.000000007039 -707.068001672342 -0.000000000036 -707.068001672366 -0.000000000025 -707.068001672 6 7.049449575148e+02 -2.802718598070e+03 8.285982627940e+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) PT8576.900S Fri Apr 21 22:33:30 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 0.507138 -0.708277 0.281609 -0.616909 0.281007 0.430385 0.317111 -0.895503 0.554954 -0.628635 0.392168 0.270252 -0.543705 0.278766 0.288470 0.898456 -0.344698 -0.358279 -0.404310 -0.00000 -24.65870 -24.65461 -24.65323 -19.18699 -19.17245 -19.15310 -19.14316 -19.13006 -6.87951 -1.21520 -1.17381 -1.16887 -1.08686 -1.06018 -1.04321 -1.03357 -1.01546 -0.61672 -0.60319 -0.58015 -0.56575 -0.56125 -0.54601 -0.53131 -0.51782 -0.50924 -0.45844 -0.44051 -0.43146 -0.42799 -0.42251 -0.41624 -0.40603 -0.40203 -0.38746 -0.38113 -0.37706 -0.36316 -0.35456 -0.33625 -0.32591 -0.02002 -0.00238 0.02174 0.03783 0.05010 0.07145 0.08554 0.09029 0.11003 0.12113 0.12516 0.12958 0.14320 0.14860 0.15214 0.15952 0.16526 0.17031 0.17659 0.18160 0.18601 0.20193 0.21121 0.22182 0.22559 0.23607 0.24248 0.25437 0.26060 0.26464 0.27192 0.28018 0.28568 0.29801 0.30220 0.30878 0.32346 0.32829 0.33766 0.34309 0.36511 0.37443 0.38382 0.39582 0.40580 0.42311 0.44617 0.46188 0.47430 0.47799 0.49229 0.49940 0.50916 0.52532 0.55233 0.56226 0.56741 0.57994 0.58894 0.60730 0.62671 0.64230 0.66234 0.74982 0.89394 0.90905 0.93012 0.95354 0.96743 0.97614 0.97997 0.98839 1.00168 1.00380 1.01712 1.03157 1.06584 1.07889 1.08325 1.09550 1.13788 1.20469 1.23487 1.23858 1.25562 1.26899 1.29544 1.30453 1.32270 1.33776 1.34543 1.35585 1.37374 1.37848 1.38023 1.38378 1.40014 1.42044 1.43515 1.44010 1.44547 1.45924 1.47912 1.49641 1.52033 1.54611 1.56849 1.57356 1.60367 1.60816 1.67402 1.68706 1.70324 1.72004 1.77137 1.80068 1.86280 1.94716 1.95568 1.97723 2.01539 2.02080 2.04176 2.07212 2.08005 2.09342 2.19355 2.20911 2.25909 2.26710 2.30367 2.36056 2.37338 2.39740 2.45952 2.48058 2.53064 2.58779 2.65577 2.66336 2.70335 2.74607 2.76650 2.81673 3.06925 3.07624 3.10617 3.11194 3.13122 3.13423 3.17096 3.20185 3.22527 3.25494 3.27745 3.28438 3.30354 3.33222 3.41425 3.61716 3.65487 3.68758 3.70924 3.75361 3.77688 3.78519 3.79565 3.81041 3.81506 3.83050 3.84854 3.85604 3.87645 3.89070 3.90864 3.91515 3.96175 3.97350 4.07433 4.24472 4.26158 4.36738 4.63814 4.65490 4.94685 4.95403 4.97334 5.00471 5.05160 5.31921 5.32989 5.37128 5.40779 5.44986 5.58494 5.61931 5.64125 5.64688 5.74375 6.29549 6.30453 6.35342 6.38973 6.40814 6.43607 6.46322 6.59679 6.65968 14.53555 49.83377 49.85781 49.87250 49.91298 49.93823 66.81941 66.82914 66.83686 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 0.491324 -0.700706 0.283908 -0.623523 0.288687 0.409387 0.308562 -0.847158 0.555848 -0.599138 0.364951 0.270855 -0.562116 0.282440 0.289686 0.882873 -0.341167 -0.376662 -0.378050 -0.00000 -2.40824127e-01 4.59742453e-01 -2.16367890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6121 1.1685 -0.0550 1.3203 -44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272 6.2859 -2.7786 -3.5073 -9.9862 -8.7506 -3.1272 -20.2784 -10.7214 -1.4724 13.8227 -17.5611 20.0382 -6.0947 7.6788 -8.4387 -17.9607 -1176.0413 -551.9313 -218.4443 -121.9194 -119.0240 -47.7215 -19.5135 -17.3778 -15.0742 -242.0065 -260.1265 -111.9443 5.6434 -40.3414 -0.6031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0680017 5.442E-9 1.034E-5 9.8247128,-6.0877136,-3.7369992,1.3092268,-4.0629244,5.2260546 C01 [X(B1F3H10O5)] 0.4168354 0.308211 0.0328898 -0.000007056 -0.000000021 0.000006967 0.000004121 -0.000004670 -0.000005398 -0.000002729 0.000000792 0.000009993 0.000006274 0.000010963 -0.000005567 -0.000004173 -0.000001440 -0.000002879 0.000011738 -0.000004459 0.000012783 -0.000007549 -0.000006465 0.000005527 -0.000002096 -0.000020691 -0.000001779 -0.000007944 0.000025232 -0.000005482 -0.000006158 0.000000636 -0.000017926 -0.000000517 -0.000005220 0.000011204 -0.000000773 -0.000001276 -0.000002721 0.000012906 -0.000005543 -0.000018327 0.000001517 0.000002565 0.000008145 -0.000007523 0.000000438 0.000004580 -0.000008722 0.000002270 0.000038386 -0.000000649 0.000009971 -0.000025584 0.000006928 -0.000010938 -0.000008153 0.000012407 0.000007854 -0.000003767 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; Gaussian 16 GINC-CIBELES2-128 LAMSABHI Optimization 5H2O-BF3/ CONF45 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; Optimization 5H2O-BF3/ CONF45 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/CONF45/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 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 11 10 19 9 16 11 12 14 15 17 18 19 0.9927 1.6931 0.962 1.0009 1.5 0.9613 0.9715 1.8138 1.6515 1.842 1.0289 1.5399 0.9791 0.9672 0.9626 0.9687 1.3985 1.3882 1.3945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 4 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 7 2 2 2 4 4 4 7 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 19 6 9 9 7 11 11 19 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.3879 118.5087 107.2586 106.4961 127.5839 103.0579 162.5823 112.1651 110.552 115.7233 105.975 102.3384 103.7273 122.9656 96.2418 106.5515 108.3312 105.8332 106.7644 111.61 110.9369 113.0088 129.3815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 13 10 8 10 13 10 8 10 18 16 4 1 18 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 158.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2497 177.6709 160.0396 181.9277 180.3223 176.1366 180.5037 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 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 5 11 4 1 1 1 9 9 9 8 17 18 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 4 4 7 8 8 8 8 8 8 16 16 16 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 7 7 19 16 16 16 16 16 16 19 19 19 1 16 1 16 11 12 11 12 6 12 6 12 14 15 14 15 19 19 16 17 18 19 17 18 19 7 7 7 -120.1971 113.3096 118.6267 -7.8666 -51.1689 -157.7986 74.8737 -31.756 176.5323 -80.0413 -63.5454 39.8811 -40.4514 -149.7443 88.6011 -20.6919 149.7805 13.5876 -18.7807 -82.3628 37.4547 158.102 46.5301 166.3475 -73.0052 89.5567 -28.2795 -154.4988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00071 0.00077 0.00197 0.00303 0.00389 0.00539 0.00649 0.00698 0.00852 0.01270 0.01289 0.01384 0.01580 0.01778 0.01852 0.02033 0.02132 0.02330 0.02618 0.02848 0.03055 0.03337 0.03762 0.04212 0.06048 0.06591 0.06776 0.07482 0.07995 0.08302 0.09079 0.09993 0.11938 0.13439 0.16883 0.19709 0.25919 0.28344 0.31213 0.35351 0.40129 0.40752 0.45448 0.46932 0.49923 0.51256 0.51964 0.53943 0.54013 0.54284 Angle between quadratic step and forces= 69.07 degrees. 1 2 0.00077819 0.00000067 0.00000057 0.00000011 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 A29 A30 A31 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 1.87591 3.19940 1.81798 1.89136 2.83467 1.81667 1.83580 3.42756 3.12096 3.48094 1.94427 2.90996 1.85030 1.82778 1.81903 1.83064 2.64272 2.62340 2.63527 1.87427 2.06837 1.87202 1.85871 2.22676 1.79870 2.83760 1.95765 1.92950 2.01975 1.84961 1.78614 1.81038 2.14615 1.67974 1.85967 1.89074 1.84714 1.86339 1.94796 1.93621 1.97238 2.25813 2.75847 2.91906 3.10094 2.79322 3.17524 3.14722 3.07416 3.15038 -2.09783 1.97763 2.07043 -0.13730 -0.89307 -2.75411 1.30679 -0.55425 3.08107 -1.39698 -1.10908 0.69606 -0.70601 -2.61353 1.54638 -0.36114 2.61416 0.23715 -0.32779 -1.43750 0.65371 2.75940 0.81210 2.90331 -1.27418 1.56306 -0.49357 -2.69651 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00043 0.00071 0.00019 -0.00011 0.00002 0.00001 -0.00002 0.00000 0.00014 0.00005 -0.00006 -0.00003 -0.00039 -0.00014 0.00002 -0.00046 0.00015 -0.00119 0.00007 0.00002 -0.00012 -0.00022 0.00001 -0.00002 0.00049 -0.00022 0.00012 -0.00000 0.00009 -0.00003 -0.00013 0.00002 0.00007 0.00069 -0.00044 0.00014 -0.00023 0.00066 -0.00023 -0.00009 0.00020 -0.00009 -0.00114 -0.00122 -0.00063 -0.00071 0.00101 0.00106 0.00040 0.00045 0.00013 0.00018 0.00009 0.00015 0.00060 0.00059 0.00032 0.00032 -0.00002 0.00043 -0.00156 0.00051 0.00040 0.00051 0.00052 0.00041 0.00052 0.00108 0.00109 0.00120 -0.00006 0.00065 0.00002 -0.00003 -0.00054 0.00001 -0.00001 -0.00037 0.00043 0.00071 0.00019 -0.00011 0.00002 0.00001 -0.00002 0.00000 0.00014 0.00005 -0.00006 -0.00003 -0.00039 -0.00014 0.00002 -0.00046 0.00015 -0.00119 0.00007 0.00002 -0.00012 -0.00022 0.00001 -0.00002 0.00049 -0.00022 0.00012 -0.00000 0.00009 -0.00003 -0.00013 0.00002 0.00007 0.00069 -0.00044 0.00014 -0.00023 0.00066 -0.00023 -0.00009 0.00021 -0.00009 -0.00114 -0.00122 -0.00063 -0.00071 0.00101 0.00106 0.00040 0.00045 0.00013 0.00018 0.00009 0.00015 0.00060 0.00059 0.00032 0.00032 -0.00002 0.00043 -0.00156 0.00051 0.00040 0.00051 0.00052 0.00041 0.00052 0.00108 0.00109 0.00120 1.87585 3.20006 1.81800 1.89133 2.83412 1.81668 1.83579 3.42719 3.12139 3.48165 1.94446 2.90985 1.85033 1.82779 1.81901 1.83064 2.64286 2.62344 2.63521 1.87424 2.06798 1.87187 1.85873 2.22630 1.79885 2.83641 1.95772 1.92952 2.01963 1.84940 1.78615 1.81037 2.14665 1.67951 1.85980 1.89073 1.84723 1.86336 1.94783 1.93623 1.97245 2.25882 2.75803 2.91920 3.10071 2.79388 3.17501 3.14713 3.07437 3.15029 -2.09897 1.97641 2.06980 -0.13801 -0.89205 -2.75305 1.30719 -0.55380 3.08120 -1.39680 -1.10899 0.69620 -0.70541 -2.61294 1.54670 -0.36082 2.61414 0.23758 -0.32934 -1.43699 0.65410 2.75991 0.81262 2.90372 -1.27366 1.56413 -0.49248 -2.69531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002519 0.000778 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.162820e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1253668065 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) -0.0179907179 0.000000 3.050278 0.000000 3.713239 0.962032 0.000000 5.267239 3.962816 4.026159 0.000000 6.082449 4.920748 4.973843 0.961340 0.000000 3.565535 1.000863 1.581996 3.370027 4.295092 0.000000 4.583218 3.834321 3.999374 0.971463 1.548638 3.397276 0.000000 0.992687 2.527070 3.120056 4.319211 5.142977 2.956921 3.635000 0.000000 1.677690 1.500041 2.133817 4.013284 4.923934 2.035361 3.527365 1.028864 0.000000 4.538738 2.636984 3.128175 2.754439 3.482858 1.651543 3.023290 3.886192 3.237900 0.000000 4.837655 3.036573 3.342590 1.813787 2.518133 2.139255 2.242715 4.042782 3.484218 0.979138 0.000000 4.132974 2.937141 3.624872 3.036420 3.700917 2.084657 3.062816 3.573047 3.133013 0.967221 1.530913 0.000000 1.693051 4.582168 5.291631 6.789421 7.542863 5.066481 6.055574 2.639635 3.335378 5.906947 6.296970 5.343326 0.000000 2.359358 4.903364 5.686332 7.301221 8.060305 5.324378 6.629585 3.303441 3.839927 6.090978 6.600959 5.481439 0.962590 0.000000 2.039977 5.002469 5.731846 6.627046 7.293779 5.361272 5.827267 2.782202 3.643406 5.986650 6.283863 5.329304 0.968732 1.548003 0.000000 2.104743 3.441492 4.087934 3.742034 4.386391 3.439223 2.932144 1.539886 2.192052 3.696158 3.678943 3.138560 3.233853 3.819364 2.907659 0.000000 2.778274 3.420300 4.226735 3.699453 4.317288 3.096401 3.136823 2.383597 2.610582 2.893645 3.090863 2.093364 3.727433 3.997433 3.463881 1.398467 0.000000 2.411782 4.656581 5.315114 4.955981 5.477311 4.754638 4.073154 2.337728 3.262366 5.004383 5.010596 4.337426 2.804804 3.438484 2.119185 1.388241 2.304977 0.000000 3.193266 3.762605 4.150724 2.784181 3.323268 3.661881 1.842034 2.356850 2.761218 3.753606 3.374058 3.422637 4.483541 5.156636 4.143249 1.394527 2.300909 2.320632 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:-1.871,.8266,-.5345;.8267,2.2404,-.7011;1.3218,2.4605,-1.4961;3.0593,-1.0261,-.4788;3.6114,-1.8003,-.3371;1.4842,1.9175,-.0191;2.1586,-1.3546,-.6357;-.9788,.4746,-.7903;-.2586,1.2093,-.7961;2.3445,1.0953,1.1261;2.7962,.367,.6525;1.648,.6471,1.6256;-3.4574,.8021,.0565;-3.7358,1.302,.8305;-3.4588,-.1313,.3156;-.6407,-.7864,.0264;-.1381,-.3845,1.268;-1.8342,-1.483,.1591;.3225,-1.4883,-.6977; 1.5226834 0.7456586 0.6086847 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= 2.23D-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 -707.068001672369 -707.068001672 1 7.049449595542e+02 -2.802718608660e+03 8.285982713450e+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= 2.71D+01 1.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D+00 2.08D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.41D-02 1.75D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.14D-05 7.67D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-07 3.16D-05. 42 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.41D-10 8.99D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.14D-13 4.09D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.13D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 331 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.555 -0.869 55.773 -1.144 -0.072 51.026 70.835 -0.446 65.932 -1.998 0.261 63.534 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2189S Fri Apr 21 22:38:06 2023 -24.65870 -24.65461 -24.65323 -19.18699 -19.17245 -19.15310 -19.14316 -19.13006 -6.87951 -1.21520 -1.17381 -1.16887 -1.08686 -1.06018 -1.04321 -1.03357 -1.01546 -0.61672 -0.60318 -0.58015 -0.56575 -0.56125 -0.54601 -0.53131 -0.51782 -0.50924 -0.45844 -0.44051 -0.43146 -0.42799 -0.42251 -0.41624 -0.40603 -0.40203 -0.38746 -0.38113 -0.37706 -0.36316 -0.35456 -0.33625 -0.32591 -0.02002 -0.00238 0.02174 0.03783 0.05010 0.07145 0.08554 0.09029 0.11003 0.12113 0.12516 0.12958 0.14320 0.14860 0.15214 0.15952 0.16526 0.17031 0.17659 0.18160 0.18601 0.20193 0.21121 0.22182 0.22559 0.23607 0.24248 0.25437 0.26060 0.26464 0.27192 0.28018 0.28568 0.29801 0.30220 0.30878 0.32346 0.32829 0.33766 0.34309 0.36511 0.37443 0.38382 0.39582 0.40580 0.42311 0.44617 0.46188 0.47430 0.47799 0.49229 0.49940 0.50916 0.52532 0.55233 0.56226 0.56741 0.57994 0.58894 0.60730 0.62671 0.64230 0.66234 0.74982 0.89394 0.90905 0.93012 0.95354 0.96743 0.97614 0.97997 0.98839 1.00168 1.00380 1.01712 1.03157 1.06584 1.07889 1.08325 1.09550 1.13788 1.20469 1.23487 1.23858 1.25562 1.26899 1.29544 1.30453 1.32270 1.33776 1.34543 1.35585 1.37374 1.37848 1.38023 1.38378 1.40014 1.42044 1.43515 1.44010 1.44547 1.45924 1.47912 1.49641 1.52033 1.54611 1.56849 1.57356 1.60367 1.60816 1.67402 1.68706 1.70324 1.72004 1.77137 1.80068 1.86280 1.94716 1.95568 1.97723 2.01539 2.02080 2.04176 2.07212 2.08005 2.09342 2.19355 2.20911 2.25909 2.26710 2.30367 2.36056 2.37338 2.39740 2.45952 2.48058 2.53064 2.58779 2.65577 2.66336 2.70335 2.74607 2.76650 2.81673 3.06925 3.07624 3.10617 3.11194 3.13122 3.13423 3.17096 3.20185 3.22527 3.25494 3.27745 3.28438 3.30354 3.33222 3.41425 3.61716 3.65487 3.68758 3.70924 3.75361 3.77688 3.78519 3.79565 3.81041 3.81506 3.83050 3.84854 3.85604 3.87645 3.89070 3.90864 3.91515 3.96175 3.97350 4.07433 4.24472 4.26158 4.36738 4.63814 4.65490 4.94685 4.95403 4.97334 5.00471 5.05160 5.31921 5.32989 5.37128 5.40779 5.44986 5.58494 5.61931 5.64125 5.64688 5.74375 6.29549 6.30453 6.35342 6.38973 6.40814 6.43607 6.46322 6.59679 6.65968 14.53555 49.83377 49.85781 49.87250 49.91298 49.93823 66.81941 66.82914 66.83686 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 0.491324 -0.700706 0.283908 -0.623523 0.288687 0.409387 0.308562 -0.847158 0.555848 -0.599138 0.364951 0.270855 -0.562116 0.282440 0.289686 0.882873 -0.341167 -0.376662 -0.378050 -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 -0.007411 -0.026274 0.200014 0.036667 0.010010 0.882873 -0.341167 -0.376662 -0.378050 -0.00000 -2.40824043e-01 4.59742254e-01 -2.16370029e-02 6.45546940e+01 -8.68850541e-01 5.57730476e+01 -1.14433886e+00 -7.15662063e-02 5.10264171e+01 -3.1813 -0.0005 0.0003 0.0011 3.6941 6.6801 25.6536 38.5116 57.6999 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 25.6311 38.5110 57.6980 66.0088 88.1251 119.6927 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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 -707.0680017 1.37E-9 1.034E-5 0.1387906 0.1546782 -706.9133235 -706.9123793 -706.9727058 9.8247121,-6.0877132,-3.7369989,1.3092258,-4.0629247,5.2260543 C01 [X(B1F3H10O5)] 0.4168353 0.3082109 0.03289 0.9971047 -0.2488313 -0.1118596 -0.2474904 0.3126403 0.0423496 -0.1510845 0.063492 0.3309618 -0.7477741 0.011666 -0.280676 0.0840575 -1.0150785 -0.0129926 -0.2866278 -0.0086646 -0.7347191 0.2582959 0.0762484 0.0500169 0.0469928 0.3158869 -0.0067926 0.0053195 0.0086868 0.2784076 -0.7843906 0.0354721 0.0875449 0.0744387 -0.5242986 0.0614105 0.1095885 0.0818148 -0.6921713 0.2896975 -0.0368775 -0.0202671 -0.0929161 0.2170006 0.0081196 -0.0153286 0.0096988 0.3317066 0.6099336 0.1379465 0.38219 0.1356873 0.3257403 0.0989895 0.4374872 0.087787 0.7032836 0.5955983 -0.1420659 0.0125379 -0.1619747 0.293047 -0.0026997 0.0266723 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-0.9295507 -0.007211 0.0035588 -0.028475 -0.4296064 -1.1471452 0.0003232 0.1997952 -0.0015245 -0.5087094 0.0480462 0.2358263 0.0443402 -0.5391889 63.6056658|-2.986815|56.8218183|-0.0050102|0.0614212|50.9266745 -0.000007050 -0.000000019 0.000006965 0.000004153 -0.000004670 -0.000005411 -0.000002744 0.000000802 0.000010022 0.000006291 0.000010950 -0.000005568 -0.000004173 -0.000001443 -0.000002880 0.000011716 -0.000004466 0.000012757 -0.000007565 -0.000006451 0.000005530 -0.000002113 -0.000020697 -0.000001794 -0.000007940 0.000025222 -0.000005480 -0.000006159 0.000000622 -0.000017914 -0.000000509 -0.000005212 0.000011198 -0.000000776 -0.000001269 -0.000002720 0.000012892 -0.000005551 -0.000018328 0.000001520 0.000002565 0.000008141 -0.000007515 0.000000446 0.000004585 -0.000008744 0.000002264 0.000038412 -0.000000647 0.000009966 -0.000025573 0.000006922 -0.000010922 -0.000008154 0.000012440 0.000007864 -0.000003789 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF45 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 41 562.1253668065 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) -0.0179907179 0.000000 3.050278 0.000000 3.713239 0.962032 0.000000 5.267239 3.962816 4.026159 0.000000 6.082449 4.920748 4.973843 0.961340 0.000000 3.565535 1.000863 1.581996 3.370027 4.295092 0.000000 4.583218 3.834321 3.999374 0.971463 1.548638 3.397276 0.000000 0.992687 2.527070 3.120056 4.319211 5.142977 2.956921 3.635000 0.000000 1.677690 1.500041 2.133817 4.013284 4.923934 2.035361 3.527365 1.028864 0.000000 4.538738 2.636984 3.128175 2.754439 3.482858 1.651543 3.023290 3.886192 3.237900 0.000000 4.837655 3.036573 3.342590 1.813787 2.518133 2.139255 2.242715 4.042782 3.484218 0.979138 0.000000 4.132974 2.937141 3.624872 3.036420 3.700917 2.084657 3.062816 3.573047 3.133013 0.967221 1.530913 0.000000 1.693051 4.582168 5.291631 6.789421 7.542863 5.066481 6.055574 2.639635 3.335378 5.906947 6.296970 5.343326 0.000000 2.359358 4.903364 5.686332 7.301221 8.060305 5.324378 6.629585 3.303441 3.839927 6.090978 6.600959 5.481439 0.962590 0.000000 2.039977 5.002469 5.731846 6.627046 7.293779 5.361272 5.827267 2.782202 3.643406 5.986650 6.283863 5.329304 0.968732 1.548003 0.000000 2.104743 3.441492 4.087934 3.742034 4.386391 3.439223 2.932144 1.539886 2.192052 3.696158 3.678943 3.138560 3.233853 3.819364 2.907659 0.000000 2.778274 3.420300 4.226735 3.699453 4.317288 3.096401 3.136823 2.383597 2.610582 2.893645 3.090863 2.093364 3.727433 3.997433 3.463881 1.398467 0.000000 2.411782 4.656581 5.315114 4.955981 5.477311 4.754638 4.073154 2.337728 3.262366 5.004383 5.010596 4.337426 2.804804 3.438484 2.119185 1.388241 2.304977 0.000000 3.193266 3.762605 4.150724 2.784181 3.323268 3.661881 1.842034 2.356850 2.761218 3.753606 3.374058 3.422637 4.483541 5.156636 4.143249 1.394527 2.300909 2.320632 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:-1.871,.8266,-.5345;.8267,2.2404,-.7011;1.3218,2.4605,-1.4961;3.0593,-1.0261,-.4788;3.6114,-1.8003,-.3371;1.4842,1.9175,-.0191;2.1586,-1.3546,-.6357;-.9788,.4746,-.7903;-.2586,1.2093,-.7961;2.3445,1.0953,1.1261;2.7962,.367,.6525;1.648,.6471,1.6256;-3.4574,.8021,.0565;-3.7358,1.302,.8305;-3.4588,-.1313,.3156;-.6407,-.7864,.0264;-.1381,-.3845,1.268;-1.8342,-1.483,.1591;.3225,-1.4883,-.6977; 1.5226834 0.7456586 0.6086847 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= 2.23D-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 -707.068001672359 -707.068001672 1 7.049449564430e+02 -2.802718606353e+03 8.285982721485e+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. PT32.600S Fri Apr 21 22:38:10 2023 -24.65870 -24.65460 -24.65323 -19.18699 -19.17245 -19.15310 -19.14316 -19.13006 -6.87951 -1.21520 -1.17381 -1.16887 -1.08686 -1.06018 -1.04321 -1.03357 -1.01546 -0.61672 -0.60318 -0.58015 -0.56575 -0.56125 -0.54601 -0.53131 -0.51782 -0.50924 -0.45844 -0.44051 -0.43146 -0.42799 -0.42251 -0.41624 -0.40603 -0.40203 -0.38746 -0.38113 -0.37706 -0.36316 -0.35456 -0.33625 -0.32591 -0.02002 -0.00238 0.02174 0.03783 0.05010 0.07145 0.08554 0.09029 0.11003 0.12113 0.12516 0.12958 0.14320 0.14860 0.15214 0.15952 0.16526 0.17031 0.17659 0.18160 0.18601 0.20193 0.21121 0.22182 0.22559 0.23607 0.24248 0.25437 0.26060 0.26464 0.27192 0.28018 0.28568 0.29801 0.30220 0.30878 0.32346 0.32829 0.33766 0.34309 0.36511 0.37443 0.38382 0.39582 0.40580 0.42311 0.44617 0.46188 0.47430 0.47799 0.49229 0.49940 0.50916 0.52532 0.55233 0.56226 0.56741 0.57994 0.58894 0.60730 0.62671 0.64230 0.66234 0.74982 0.89394 0.90905 0.93012 0.95354 0.96743 0.97614 0.97997 0.98839 1.00168 1.00380 1.01712 1.03157 1.06584 1.07889 1.08325 1.09550 1.13788 1.20469 1.23487 1.23858 1.25562 1.26899 1.29544 1.30453 1.32270 1.33776 1.34543 1.35585 1.37374 1.37848 1.38023 1.38378 1.40014 1.42044 1.43515 1.44010 1.44547 1.45924 1.47912 1.49641 1.52033 1.54611 1.56849 1.57356 1.60367 1.60816 1.67402 1.68706 1.70324 1.72004 1.77137 1.80068 1.86280 1.94716 1.95568 1.97723 2.01539 2.02080 2.04176 2.07212 2.08005 2.09342 2.19355 2.20911 2.25909 2.26710 2.30367 2.36056 2.37338 2.39740 2.45952 2.48058 2.53064 2.58779 2.65577 2.66336 2.70335 2.74607 2.76650 2.81673 3.06925 3.07624 3.10617 3.11194 3.13122 3.13423 3.17096 3.20185 3.22527 3.25494 3.27745 3.28438 3.30354 3.33221 3.41425 3.61716 3.65487 3.68758 3.70924 3.75361 3.77688 3.78519 3.79565 3.81041 3.81506 3.83050 3.84854 3.85604 3.87645 3.89070 3.90864 3.91515 3.96175 3.97350 4.07433 4.24472 4.26158 4.36738 4.63814 4.65490 4.94685 4.95403 4.97334 5.00471 5.05160 5.31921 5.32989 5.37128 5.40779 5.44986 5.58494 5.61931 5.64125 5.64688 5.74375 6.29549 6.30453 6.35342 6.38973 6.40814 6.43607 6.46322 6.59679 6.65968 14.53555 49.83377 49.85781 49.87250 49.91298 49.93823 66.81941 66.82914 66.83686 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 0.491324 -0.700706 0.283908 -0.623523 0.288687 0.409387 0.308562 -0.847158 0.555848 -0.599138 0.364951 0.270855 -0.562116 0.282440 0.289686 0.882873 -0.341167 -0.376661 -0.378050 -0.00000 -0.6121 1.1685 -0.0550 1.3203 -44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272 6.2859 -2.7786 -3.5073 -9.9862 -8.7506 -3.1272 -20.2784 -10.7214 -1.4724 13.8227 -17.5611 20.0382 -6.0947 7.6788 -8.4387 -17.9607 -1176.0413 -551.9313 -218.4443 -121.9194 -119.0240 -47.7215 -19.5135 -17.3778 -15.0742 -242.0065 -260.1265 -111.9443 5.6434 -40.3414 -0.6031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680017 RMSD=1.536e-09 Dipole=0.4168355,0.3082108,0.0328898 Quadrupole=9.8247126,-6.0877135,-3.7369991,1.3092275,-4.0629248,5.2260546 PG=C01 [X(B1F3H10O5)] 0 1.9922880439 0.0028259179 0.7264556267 0 0.1897453061 2.4621271683 0.643551054 0 -0.2088170278 2.9186539232 1.3907036588 0 -3.2342126015 0.4971025755 0.2984460677 0 -4.0603677758 0.0367251102 0.1261257418 0 -0.4961885354 2.4242258758 -0.0843117856 0 -2.5831316748 -0.183895802 0.535247151 0 1.0215611229 0.091293166 0.9143100917 0 0.700440529 1.0664346861 0.8469109045 0 -1.5532656863 2.002531092 -1.2811225574 0 -2.3099021148 1.5719685995 -0.8329845107 0 -1.0944632775 1.2687099464 -1.7130063983 0 3.4404650379 -0.7454942237 0.2690476841 0 3.9611088601 -0.4598864205 -0.4885390781 0 3.0473022812 -1.5974937927 0.0282963669 0 0.2168316585 -0.9354334324 0.0960859328 0 0.0259059018 -0.4205050958 -1.1900351413 0 0.9867758005 -2.0904085252 0.0752987827 0 -1.002571503 -1.1049457368 0.7510880439 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF45 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 41 562.1253668065 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) -0.0179907179 0.000000 3.050278 0.000000 3.713239 0.962032 0.000000 5.267239 3.962816 4.026159 0.000000 6.082449 4.920748 4.973843 0.961340 0.000000 3.565535 1.000863 1.581996 3.370027 4.295092 0.000000 4.583218 3.834321 3.999374 0.971463 1.548638 3.397276 0.000000 0.992687 2.527070 3.120056 4.319211 5.142977 2.956921 3.635000 0.000000 1.677690 1.500041 2.133817 4.013284 4.923934 2.035361 3.527365 1.028864 0.000000 4.538738 2.636984 3.128175 2.754439 3.482858 1.651543 3.023290 3.886192 3.237900 0.000000 4.837655 3.036573 3.342590 1.813787 2.518133 2.139255 2.242715 4.042782 3.484218 0.979138 0.000000 4.132974 2.937141 3.624872 3.036420 3.700917 2.084657 3.062816 3.573047 3.133013 0.967221 1.530913 0.000000 1.693051 4.582168 5.291631 6.789421 7.542863 5.066481 6.055574 2.639635 3.335378 5.906947 6.296970 5.343326 0.000000 2.359358 4.903364 5.686332 7.301221 8.060305 5.324378 6.629585 3.303441 3.839927 6.090978 6.600959 5.481439 0.962590 0.000000 2.039977 5.002469 5.731846 6.627046 7.293779 5.361272 5.827267 2.782202 3.643406 5.986650 6.283863 5.329304 0.968732 1.548003 0.000000 2.104743 3.441492 4.087934 3.742034 4.386391 3.439223 2.932144 1.539886 2.192052 3.696158 3.678943 3.138560 3.233853 3.819364 2.907659 0.000000 2.778274 3.420300 4.226735 3.699453 4.317288 3.096401 3.136823 2.383597 2.610582 2.893645 3.090863 2.093364 3.727433 3.997433 3.463881 1.398467 0.000000 2.411782 4.656581 5.315114 4.955981 5.477311 4.754638 4.073154 2.337728 3.262366 5.004383 5.010596 4.337426 2.804804 3.438484 2.119185 1.388241 2.304977 0.000000 3.193266 3.762605 4.150724 2.784181 3.323268 3.661881 1.842034 2.356850 2.761218 3.753606 3.374058 3.422637 4.483541 5.156636 4.143249 1.394527 2.300909 2.320632 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:-1.871,.8266,-.5345;.8267,2.2404,-.7011;1.3218,2.4605,-1.4961;3.0593,-1.0261,-.4788;3.6114,-1.8003,-.3371;1.4842,1.9175,-.0191;2.1586,-1.3546,-.6357;-.9788,.4746,-.7903;-.2586,1.2093,-.7961;2.3445,1.0953,1.1261;2.7962,.367,.6525;1.648,.6471,1.6256;-3.4574,.8021,.0565;-3.7358,1.302,.8305;-3.4588,-.1313,.3156;-.6407,-.7864,.0264;-.1381,-.3845,1.268;-1.8342,-1.483,.1591;.3225,-1.4883,-.6977; 1.5226834 0.7456586 0.6086847 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= 2.23D-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 -707.068001672359 -707.068001672 1 7.049449564430e+02 -2.802718606353e+03 8.285982721485e+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 7.6075 162.98 0.0377 0.000 41 42 0.64395 41 43 0.27014 -706.788430369 2 Singlet-A 7.8372 158.20 0.0383 0.000 40 42 0.48857 40 43 0.47489 40 44 -0.14103 3 Singlet-A 8.0924 153.21 0.0241 0.000 38 42 0.10636 41 42 -0.26779 41 43 0.62613 4 Singlet-A 8.1379 152.35 0.0673 0.000 38 42 0.51966 38 43 -0.19388 39 42 0.37093 41 43 -0.13518 5 Singlet-A 8.2585 150.13 0.0253 0.000 38 42 0.24417 39 42 -0.27502 39 43 -0.15888 40 42 0.39524 40 43 -0.35226 40 44 0.15023 41 44 0.10003 6 Singlet-A 8.2685 149.95 0.0207 0.000 38 42 -0.26632 39 42 0.41289 39 43 0.20653 39 44 0.13782 40 42 0.30988 40 43 -0.26757 40 44 0.10355 7 Singlet-A 8.6549 143.25 0.0117 0.000 37 42 0.12195 38 42 -0.11117 39 42 0.20690 39 43 -0.18521 41 44 0.60757 8 Singlet-A 8.7955 140.96 0.0027 0.000 36 42 0.10726 37 42 0.43549 38 42 -0.17374 39 42 0.11044 39 43 -0.38567 39 44 -0.11785 41 44 -0.28459 9 Singlet-A 8.8563 140.00 0.0198 0.000 37 42 0.47324 38 43 -0.15956 39 42 -0.18813 39 43 0.41015 39 44 0.10239 41 44 0.10852 10 Singlet-A 8.9064 139.21 0.0035 0.000 40 43 0.25309 40 44 0.61907 40 46 0.12098 11 Singlet-A 9.0002 137.76 0.0028 0.000 36 42 0.65515 37 42 -0.16252 38 43 -0.14200 12 Singlet-A 9.0970 136.29 0.0108 0.000 41 45 0.64556 41 46 0.17136 13 Singlet-A 9.1728 135.16 0.0019 0.000 35 42 0.17127 36 42 0.18804 37 42 0.13883 37 43 -0.10340 38 42 0.15573 38 43 0.59127 14 Singlet-A 9.2551 133.96 0.0193 0.000 35 42 0.60095 35 43 0.21052 38 43 -0.17077 15 Singlet-A 9.3651 132.39 0.0017 0.000 37 43 -0.11595 39 43 -0.23713 39 44 0.61303 16 Singlet-A 9.4660 130.98 0.0047 0.000 37 43 0.67115 39 44 0.12345 17 Singlet-A 9.5064 130.42 0.0228 0.000 33 42 -0.10235 34 42 -0.22181 35 42 -0.10361 35 43 0.16138 40 45 0.59615 40 46 0.13155 18 Singlet-A 9.5474 129.86 0.0118 0.000 33 42 -0.17198 36 43 0.66000 19 Singlet-A 9.5593 129.70 0.0222 0.000 34 42 0.53563 35 43 -0.30492 40 45 0.28671 20 Singlet-A 9.6307 128.74 0.0015 0.000 40 46 0.12630 41 45 -0.17985 41 46 0.64787 PT2062.199S Fri Apr 21 22:42:28 2023 -24.65870 -24.65460 -24.65323 -19.18699 -19.17245 -19.15310 -19.14316 -19.13006 -6.87951 -1.21520 -1.17381 -1.16887 -1.08686 -1.06018 -1.04321 -1.03357 -1.01546 -0.61672 -0.60318 -0.58015 -0.56575 -0.56125 -0.54601 -0.53131 -0.51782 -0.50924 -0.45844 -0.44051 -0.43146 -0.42799 -0.42251 -0.41624 -0.40603 -0.40203 -0.38746 -0.38113 -0.37706 -0.36316 -0.35456 -0.33625 -0.32591 -0.02002 -0.00238 0.02174 0.03783 0.05010 0.07145 0.08554 0.09029 0.11003 0.12113 0.12516 0.12958 0.14320 0.14860 0.15214 0.15952 0.16526 0.17031 0.17659 0.18160 0.18601 0.20193 0.21121 0.22182 0.22559 0.23607 0.24248 0.25437 0.26060 0.26464 0.27192 0.28018 0.28568 0.29801 0.30220 0.30878 0.32346 0.32829 0.33766 0.34309 0.36511 0.37443 0.38382 0.39582 0.40580 0.42311 0.44617 0.46188 0.47430 0.47799 0.49229 0.49940 0.50916 0.52532 0.55233 0.56226 0.56741 0.57994 0.58894 0.60730 0.62671 0.64230 0.66234 0.74982 0.89394 0.90905 0.93012 0.95354 0.96743 0.97614 0.97997 0.98839 1.00168 1.00380 1.01712 1.03157 1.06584 1.07889 1.08325 1.09550 1.13788 1.20469 1.23487 1.23858 1.25562 1.26899 1.29544 1.30453 1.32270 1.33776 1.34543 1.35585 1.37374 1.37848 1.38023 1.38378 1.40014 1.42044 1.43515 1.44010 1.44547 1.45924 1.47912 1.49641 1.52033 1.54611 1.56849 1.57356 1.60367 1.60816 1.67402 1.68706 1.70324 1.72004 1.77137 1.80068 1.86280 1.94716 1.95568 1.97723 2.01539 2.02080 2.04176 2.07212 2.08005 2.09342 2.19355 2.20911 2.25909 2.26710 2.30367 2.36056 2.37338 2.39740 2.45952 2.48058 2.53064 2.58779 2.65577 2.66336 2.70335 2.74607 2.76650 2.81673 3.06925 3.07624 3.10617 3.11194 3.13122 3.13423 3.17096 3.20185 3.22527 3.25494 3.27745 3.28438 3.30354 3.33221 3.41425 3.61716 3.65487 3.68758 3.70924 3.75361 3.77688 3.78519 3.79565 3.81041 3.81506 3.83050 3.84854 3.85604 3.87645 3.89070 3.90864 3.91515 3.96175 3.97350 4.07433 4.24472 4.26158 4.36738 4.63814 4.65490 4.94685 4.95403 4.97334 5.00471 5.05160 5.31921 5.32989 5.37128 5.40779 5.44986 5.58494 5.61931 5.64125 5.64688 5.74375 6.29549 6.30453 6.35342 6.38973 6.40814 6.43607 6.46322 6.59679 6.65968 14.53555 49.83377 49.85781 49.87250 49.91298 49.93823 66.81941 66.82914 66.83686 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 0.491324 -0.700706 0.283908 -0.623523 0.288687 0.409387 0.308562 -0.847158 0.555848 -0.599138 0.364951 0.270855 -0.562116 0.282440 0.289686 0.882873 -0.341167 -0.376661 -0.378050 -0.00000 -0.6121 1.1685 -0.0550 1.3203 -44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272 6.2859 -2.7786 -3.5073 -9.9862 -8.7506 -3.1272 -20.2784 -10.7214 -1.4724 13.8227 -17.5611 20.0382 -6.0947 7.6788 -8.4387 -17.9607 -1176.0413 -551.9313 -218.4443 -121.9194 -119.0240 -47.7215 -19.5135 -17.3778 -15.0742 -242.0065 -260.1265 -111.9443 5.6434 -40.3414 -0.6031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680017 RMSD=1.536e-09 PG=C01 [X(B1F3H10O5)] 0 1.9922880439 0.0028259179 0.7264556267 0 0.1897453061 2.4621271683 0.643551054 0 -0.2088170278 2.9186539232 1.3907036588 0 -3.2342126015 0.4971025755 0.2984460677 0 -4.0603677758 0.0367251102 0.1261257418 0 -0.4961885354 2.4242258758 -0.0843117856 0 -2.5831316748 -0.183895802 0.535247151 0 1.0215611229 0.091293166 0.9143100917 0 0.700440529 1.0664346861 0.8469109045 0 -1.5532656863 2.002531092 -1.2811225574 0 -2.3099021148 1.5719685995 -0.8329845107 0 -1.0944632775 1.2687099464 -1.7130063983 0 3.4404650379 -0.7454942237 0.2690476841 0 3.9611088601 -0.4598864205 -0.4885390781 0 3.0473022812 -1.5974937927 0.0282963669 0 0.2168316585 -0.9354334324 0.0960859328 0 0.0259059018 -0.4205050958 -1.1900351413 0 0.9867758005 -2.0904085252 0.0752987827 0 -1.002571503 -1.1049457368 0.7510880439 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:1.9923,.0028,.7265;.1897,2.4621,.6436;-.2088,2.9187,1.3907;-3.2342,.4971,.2984;-4.0604,.0367,.1261;-.4962,2.4242,-.0843;-2.5831,-.1839,.5352;1.0216,.0913,.9143;.7004,1.0664,.8469;-1.5533,2.0025,-1.2811;-2.3099,1.572,-.833;-1.0945,1.2687,-1.713;3.4405,-.7455,.269;3.9611,-.4599,-.4885;3.0473,-1.5975,.0283;.2168,-.9354,.0961;.0259,-.4205,-1.19;.9868,-2.0904,.0753;-1.0026,-1.1049,.7511; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF45 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 41 562.1253668065 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) -0.0179907179 0.000000 3.050278 0.000000 3.713239 0.962032 0.000000 5.267239 3.962816 4.026159 0.000000 6.082449 4.920748 4.973843 0.961340 0.000000 3.565535 1.000863 1.581996 3.370027 4.295092 0.000000 4.583218 3.834321 3.999374 0.971463 1.548638 3.397276 0.000000 0.992687 2.527070 3.120056 4.319211 5.142977 2.956921 3.635000 0.000000 1.677690 1.500041 2.133817 4.013284 4.923934 2.035361 3.527365 1.028864 0.000000 4.538738 2.636984 3.128175 2.754439 3.482858 1.651543 3.023290 3.886192 3.237900 0.000000 4.837655 3.036573 3.342590 1.813787 2.518133 2.139255 2.242715 4.042782 3.484218 0.979138 0.000000 4.132974 2.937141 3.624872 3.036420 3.700917 2.084657 3.062816 3.573047 3.133013 0.967221 1.530913 0.000000 1.693051 4.582168 5.291631 6.789421 7.542863 5.066481 6.055574 2.639635 3.335378 5.906947 6.296970 5.343326 0.000000 2.359358 4.903364 5.686332 7.301221 8.060305 5.324378 6.629585 3.303441 3.839927 6.090978 6.600959 5.481439 0.962590 0.000000 2.039977 5.002469 5.731846 6.627046 7.293779 5.361272 5.827267 2.782202 3.643406 5.986650 6.283863 5.329304 0.968732 1.548003 0.000000 2.104743 3.441492 4.087934 3.742034 4.386391 3.439223 2.932144 1.539886 2.192052 3.696158 3.678943 3.138560 3.233853 3.819364 2.907659 0.000000 2.778274 3.420300 4.226735 3.699453 4.317288 3.096401 3.136823 2.383597 2.610582 2.893645 3.090863 2.093364 3.727433 3.997433 3.463881 1.398467 0.000000 2.411782 4.656581 5.315114 4.955981 5.477311 4.754638 4.073154 2.337728 3.262366 5.004383 5.010596 4.337426 2.804804 3.438484 2.119185 1.388241 2.304977 0.000000 3.193266 3.762605 4.150724 2.784181 3.323268 3.661881 1.842034 2.356850 2.761218 3.753606 3.374058 3.422637 4.483541 5.156636 4.143249 1.394527 2.300909 2.320632 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:-1.871,.8266,-.5345;.8267,2.2404,-.7011;1.3218,2.4605,-1.4961;3.0593,-1.0261,-.4788;3.6114,-1.8003,-.3371;1.4842,1.9175,-.0191;2.1586,-1.3546,-.6357;-.9788,.4746,-.7903;-.2586,1.2093,-.7961;2.3445,1.0953,1.1261;2.7962,.367,.6525;1.648,.6471,1.6256;-3.4574,.8021,.0565;-3.7358,1.302,.8305;-3.4588,-.1313,.3156;-.6407,-.7864,.0264;-.1381,-.3845,1.268;-1.8342,-1.483,.1591;.3225,-1.4883,-.6977; 1.5226834 0.7456586 0.6086847 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= 5.37D-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 -707.071967354539 -707.107509321006 -0.035541966466 -707.107703407688 -0.000194086683 -707.107973390606 -0.000269982918 -707.107990125457 -0.000016734851 -707.107991166383 -0.000001040925 -707.107991238240 -0.000000071857 -707.107991249097 -0.000000010858 -707.107991249183 -0.000000000086 -707.107991249258 -0.000000000074 -707.107991249 10 7.048263796530e+02 -2.802905875595e+03 8.288641286038e+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. PT963.900S Fri Apr 21 22:44:30 2023 -24.65572 -24.65183 -24.64937 -19.18369 -19.17111 -19.15187 -19.14126 -19.12914 -6.86753 -1.20992 -1.16940 -1.16401 -1.08313 -1.05726 -1.04065 -1.03040 -1.01291 -0.61293 -0.59848 -0.57712 -0.56326 -0.55772 -0.54233 -0.52814 -0.51342 -0.50521 -0.45679 -0.43980 -0.42879 -0.42534 -0.42152 -0.41461 -0.40431 -0.40012 -0.38675 -0.37921 -0.37549 -0.36226 -0.35378 -0.33503 -0.32562 -0.01952 -0.00196 0.02095 0.03720 0.04926 0.07022 0.08444 0.08990 0.10756 0.11757 0.12314 0.12805 0.14262 0.14715 0.14956 0.15439 0.16398 0.16960 0.17458 0.17889 0.18195 0.19955 0.20505 0.21685 0.22056 0.22977 0.23903 0.24543 0.25160 0.25728 0.26425 0.27506 0.27807 0.29307 0.29433 0.29846 0.31274 0.31584 0.32353 0.33388 0.35265 0.36475 0.36994 0.37832 0.39443 0.40212 0.41535 0.42335 0.43475 0.44909 0.45787 0.46501 0.47105 0.48080 0.49293 0.50441 0.51618 0.52706 0.53742 0.54484 0.55499 0.56774 0.59566 0.60058 0.61872 0.62665 0.64100 0.64784 0.65069 0.67357 0.68690 0.69366 0.72394 0.74005 0.75195 0.77264 0.77438 0.78231 0.79462 0.82656 0.83706 0.84166 0.85597 0.86228 0.89379 0.89926 0.90331 0.91218 0.92614 0.93897 0.95786 0.96735 0.98128 0.99044 1.00489 1.01695 1.02184 1.02875 1.04012 1.05940 1.06918 1.08265 1.08973 1.09876 1.10558 1.11568 1.12302 1.13634 1.15345 1.16083 1.17793 1.19681 1.20011 1.21088 1.22191 1.22747 1.24591 1.25158 1.26682 1.28320 1.29909 1.30331 1.31098 1.31579 1.33353 1.34494 1.35641 1.36641 1.37988 1.38526 1.40382 1.41424 1.42258 1.43078 1.43983 1.46111 1.47592 1.48010 1.49622 1.51457 1.52458 1.53988 1.55416 1.57241 1.57634 1.58841 1.60046 1.62985 1.64307 1.65889 1.67324 1.68454 1.70017 1.71749 1.72912 1.76760 1.77719 1.81202 1.83635 1.86958 1.87620 1.90154 1.92240 1.94819 2.00442 2.02783 2.06224 2.09976 2.13699 2.17583 2.23558 2.24230 2.27426 2.30385 2.34995 2.35469 2.51025 2.54993 2.59198 2.61125 2.66880 2.71367 2.71582 2.72621 2.73285 2.76407 2.76709 2.78514 2.82550 2.86650 2.91645 2.97220 2.99446 3.05572 3.09314 3.12386 3.15244 3.18019 3.22004 3.24778 3.28774 3.29815 3.31250 3.32433 3.34141 3.34784 3.36148 3.37645 3.39284 3.41694 3.43499 3.44696 3.45665 3.48048 3.49064 3.50992 3.55456 3.56311 3.62924 3.65041 3.66105 3.73298 3.74913 3.82161 3.85852 3.93068 3.98685 4.00742 4.00976 4.07158 4.09110 4.11644 4.13196 4.17275 4.21909 4.23469 4.25251 4.26914 4.32056 4.34387 4.39996 4.55162 4.61026 4.61935 4.62833 4.65540 4.66367 4.67283 4.69016 4.69885 4.71757 4.72993 4.74069 4.75969 4.76329 4.78358 4.80186 4.81580 4.83924 4.84667 4.90056 4.93622 4.95352 4.96333 4.98512 5.01742 5.02966 5.04162 5.05543 5.07235 5.09845 5.10353 5.12260 5.13966 5.14519 5.16508 5.18974 5.21767 5.22403 5.24227 5.26103 5.26979 5.28803 5.30899 5.33752 5.36008 5.38148 5.39158 5.41167 5.44085 5.45191 5.46146 5.47277 5.50847 5.52840 5.54329 5.57001 5.58201 5.59531 5.62546 5.64644 5.67839 5.71980 5.72875 5.74153 5.77603 5.77823 5.80383 5.86071 5.89270 6.07584 6.39691 6.43712 6.47880 6.52512 6.54342 6.55251 6.63931 6.64353 6.64745 6.65074 6.67074 6.70763 6.71770 6.74427 6.77166 6.77942 6.87349 6.89415 6.90518 6.92133 6.92661 6.97568 6.99166 6.99603 7.00435 7.03984 7.05085 7.06310 7.10147 7.15174 7.17014 7.23840 7.32545 7.34728 7.44151 7.45304 7.48197 7.63396 8.00683 8.02842 14.32470 14.34205 14.36138 14.37542 14.38388 14.39839 14.41129 14.41937 14.42567 14.43347 14.43462 14.44923 14.46065 14.47034 14.57167 14.63854 14.65260 14.65705 14.68180 14.78068 14.93676 15.00712 15.03544 15.07159 15.08309 15.99812 19.33518 19.33861 19.35808 19.36695 19.38279 19.38783 19.40059 19.42362 19.43873 19.45787 19.49196 19.56290 19.59603 19.61450 19.62597 49.96376 49.99176 50.00646 50.04222 50.08122 66.98219 67.06968 67.07512 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 0.475106 -0.721490 0.234631 -0.630468 0.243024 0.468505 0.367572 -1.032508 0.643791 -0.634733 0.372716 0.279235 -0.542517 0.229663 0.308302 1.159456 -0.406258 -0.431534 -0.382493 -0.00000 -0.6025 1.3225 -0.1404 1.4601 -43.9437 -52.9105 -53.8783 -9.5418 -8.2055 -2.9796 6.3004 -2.6663 -3.6342 -9.5418 -8.2055 -2.9796 -18.5198 -9.5522 -1.4175 12.9452 -15.5662 18.4810 -5.8732 7.7040 -7.9836 -17.0080 -1166.2416 -547.2168 -217.6485 -119.4899 -112.1479 -45.2493 -18.7968 -16.5670 -14.5594 -241.0729 -258.6463 -111.4677 5.7214 -38.1515 0.1853 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1079912 RMSD=2.520e-09 Dipole=0.4379339,0.3660261,0.0649363 Quadrupole=9.5469705,-5.7881712,-3.7587993,1.1716215,-3.7522206,4.9189724 PG=C01 [X(B1F3H10O5)] 0 1.9922880439 0.0028259179 0.7264556267 0 0.1897453061 2.4621271683 0.643551054 0 -0.2088170278 2.9186539232 1.3907036588 0 -3.2342126015 0.4971025755 0.2984460677 0 -4.0603677758 0.0367251102 0.1261257418 0 -0.4961885354 2.4242258758 -0.0843117856 0 -2.5831316748 -0.183895802 0.535247151 0 1.0215611229 0.091293166 0.9143100917 0 0.700440529 1.0664346861 0.8469109045 0 -1.5532656863 2.002531092 -1.2811225574 0 -2.3099021148 1.5719685995 -0.8329845107 0 -1.0944632775 1.2687099464 -1.7130063983 0 3.4404650379 -0.7454942237 0.2690476841 0 3.9611088601 -0.4598864205 -0.4885390781 0 3.0473022812 -1.5974937927 0.0282963669 0 0.2168316585 -0.9354334324 0.0960859328 0 0.0259059018 -0.4205050958 -1.1900351413 0 0.9867758005 -2.0904085252 0.0752987827 0 -1.002571503 -1.1049457368 0.7510880439