Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 5H2O-BF3/ CONF11 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:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070912/Gau-22930.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070912/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF11/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/ CONF11 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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0178 1.5409 0.9883 0.9604 1.5347 1.6986 0.9613 0.9648 1.7246 1.0185 1.5326 0.9594 0.9672 0.9593 0.9863 1.3693 1.3963 1.389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.5108 103.132 111.6971 103.5698 104.1671 102.1964 110.06 114.8976 114.1059 113.6482 99.1302 105.3245 117.6564 103.67 106.8805 107.3874 108.5376 106.5227 111.1385 112.7578 110.2639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 10 7 16 12 10 -1 -1 -1 -1 -2 -2 -2 -2 172.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.263 174.8987 166.1601 180.8481 178.5458 181.0238 183.0408 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 177.3715 -51.5428 -70.7745 60.3112 160.5883 -90.4592 -85.348 23.6045 77.3249 -160.4322 -28.6175 93.6253 -1.2723 114.7786 -129.2445 -13.1937 -51.2422 68.9946 -172.2871 -179.701 -59.4642 59.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 559.9248357864 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= 2.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 28 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00149 0.00380 0.00483 0.00555 0.00993 0.01425 0.01732 0.02331 0.02436 0.02714 0.02889 0.03110 0.03506 0.04033 0.04659 0.05124 0.05966 0.06690 0.07664 0.07783 0.08534 0.08910 0.09891 0.10858 0.11553 0.12374 0.12990 0.14471 0.15598 0.16845 0.18708 0.23442 0.25375 0.25612 0.34629 0.40713 0.43062 0.44474 0.47295 0.50076 0.50325 0.51100 0.54153 0.54765 0.55209 0.55513 0.55795 0.58190 1.00357 1.59266 -8.35078248e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90706 3.00251 1.86459 1.81925 2.98647 3.26844 1.82040 1.83757 3.27110 1.91179 2.90509 1.81718 1.83762 1.81637 1.86742 2.59445 2.66993 2.63977 1.85097 1.82814 2.02528 1.82739 1.95413 1.76547 1.92218 1.96645 1.97040 2.19252 1.76319 1.86186 2.18635 1.84827 1.88177 1.87356 1.87669 1.85900 1.93881 1.98476 1.92535 2.98011 2.83419 3.03369 2.86532 3.11871 3.11741 3.13431 3.20901 -3.06433 -0.83634 -1.05098 1.17701 2.43495 -1.82235 -1.76938 0.25651 1.61657 -2.33851 -0.27465 2.05346 -0.29480 1.87253 -2.46673 -0.29939 -0.92109 1.16628 -3.05301 -3.11223 -1.02486 1.03904 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00018 0.00001 -0.00001 0.00026 -0.00020 -0.00001 -0.00001 0.00021 -0.00006 0.00006 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00014 0.00005 -0.00002 -0.00018 0.00032 0.00004 0.00044 0.00014 0.00011 -0.00007 -0.00002 0.00003 -0.00012 0.00008 -0.00007 0.00010 -0.00010 0.00001 0.00010 -0.00002 0.00001 -0.00005 -0.00004 -0.00005 0.00009 -0.00009 -0.00019 0.00009 0.00009 -0.00018 -0.00044 -0.00025 -0.00017 -0.00024 -0.00016 -0.00034 -0.00032 -0.00003 -0.00001 0.00060 0.00039 0.00038 0.00017 0.00007 -0.00007 0.00011 -0.00003 0.00034 0.00041 0.00041 0.00026 0.00033 0.00033 0.00000 -0.00017 -0.00001 -0.00002 0.00015 -0.00013 -0.00002 -0.00003 0.00016 -0.00006 -0.00009 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00016 0.00030 -0.00003 0.00020 0.00009 -0.00002 -0.00002 -0.00001 -0.00011 -0.00005 -0.00001 -0.00015 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00006 0.00014 0.00014 0.00008 -0.00009 0.00003 -0.00009 0.00023 0.00004 0.00001 0.00012 0.00010 -0.00033 -0.00041 -0.00002 -0.00011 0.00027 0.00013 0.00021 0.00007 0.00003 -0.00006 0.00002 -0.00006 -0.00028 -0.00025 -0.00024 -0.00023 -0.00020 -0.00019 0.00003 -0.00034 0.00000 -0.00003 0.00041 -0.00033 -0.00003 -0.00004 0.00037 -0.00013 -0.00003 -0.00004 -0.00002 -0.00001 -0.00008 -0.00004 -0.00019 0.00006 -0.00002 -0.00034 0.00062 0.00001 0.00065 0.00023 0.00009 -0.00009 -0.00003 -0.00008 -0.00017 0.00007 -0.00022 0.00006 -0.00007 -0.00001 0.00012 -0.00005 0.00004 -0.00006 -0.00003 0.00001 0.00023 0.00005 -0.00011 -0.00000 0.00012 -0.00027 -0.00021 -0.00022 -0.00016 -0.00012 -0.00006 -0.00067 -0.00073 -0.00005 -0.00012 0.00087 0.00052 0.00059 0.00023 0.00010 -0.00012 0.00013 -0.00009 0.00006 0.00016 0.00016 0.00003 0.00013 0.00014 1.90709 3.00216 1.86459 1.81922 2.98688 3.26812 1.82037 1.83753 3.27148 1.91167 2.90506 1.81714 1.83760 1.81636 1.86734 2.59441 2.66974 2.63983 1.85095 1.82779 2.02590 1.82740 1.95477 1.76570 1.92227 1.96636 1.97036 2.19244 1.76303 1.86194 2.18613 1.84833 1.88170 1.87355 1.87681 1.85895 1.93885 1.98470 1.92532 2.98012 2.83442 3.03374 2.86522 3.11871 3.11753 3.13404 3.20881 -3.06455 -0.83650 -1.05110 1.17695 2.43428 -1.82308 -1.76944 0.25639 1.61744 -2.33799 -0.27406 2.05370 -0.29471 1.87240 -2.46659 -0.29948 -0.92103 1.16644 -3.05285 -3.11219 -1.02472 1.03917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.001716 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.950233e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0092 1.5889 0.9867 0.9627 1.5804 1.7296 0.9633 0.9724 1.731 1.0117 1.5373 0.9616 0.9724 0.9612 0.9882 1.3729 1.4129 1.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.0526 104.7445 116.0402 104.7019 111.9632 101.154 110.133 112.669 112.8954 125.622 101.0236 106.6769 125.2684 105.8982 107.8177 107.3468 107.5267 106.5129 111.0857 113.7184 110.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 15 1 3 9 13 10 8 13 13 10 8 7 16 12 10 7 16 12 -1 -1 -1 -1 -2 -2 -2 170.7475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.3869 173.8175 164.171 178.6892 178.6144 179.5827 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 -175.5734 -47.9187 -60.217 67.4377 139.5122 -104.4129 -101.3782 14.6967 92.6226 -133.9865 -15.736 117.6548 -16.891 107.2879 -141.333 -17.154 -52.7746 66.8229 -174.9247 -178.3174 -58.72 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0180911673 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:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; 0.000000 3.093537 0.000000 3.673626 0.988280 0.000000 3.208589 5.577296 6.127677 0.000000 3.439223 6.019796 6.475953 0.961306 0.000000 3.468870 0.960369 1.551332 5.459164 6.010709 0.000000 3.060865 5.008345 5.479944 0.964787 1.513322 4.821514 0.000000 1.017826 2.550624 2.909238 3.772497 3.923390 3.039310 3.399629 0.000000 1.668643 1.534678 2.005270 4.395167 4.702053 2.089812 3.922578 1.018464 0.000000 4.733635 2.666099 1.698649 6.970370 7.149897 3.066721 6.235553 3.775450 3.182432 0.000000 5.111008 3.200370 2.261218 7.575948 7.685663 3.776553 6.901413 4.145166 3.626441 0.959356 0.000000 4.316923 2.894140 2.083831 6.332261 6.426703 3.274018 5.588167 3.317711 2.950530 0.967229 1.531785 0.000000 1.540942 4.272047 5.013570 2.691809 3.058530 4.474225 2.977591 2.554002 3.067009 6.217065 6.622578 5.822026 0.000000 2.160305 4.297157 5.156195 3.173687 3.729485 4.397056 3.448333 3.123826 3.370460 6.537066 6.977376 6.257255 0.959260 0.000000 2.016377 4.728355 5.420385 1.724558 2.170188 4.792162 2.146607 2.907185 3.499080 6.516845 7.007717 6.022932 0.986347 1.562865 0.000000 2.167563 3.421086 3.486516 3.467226 3.427045 3.683753 2.876913 1.532613 2.158981 3.803730 4.285722 3.039684 3.420006 4.118502 3.337182 0.000000 2.582201 4.669012 4.779663 3.152746 2.746360 4.976559 2.844002 2.340548 3.249685 5.012768 5.366054 4.190321 3.446852 4.325275 3.212791 1.369306 0.000000 2.740965 3.577799 3.750434 2.988403 3.208563 3.462693 2.129227 2.378917 2.662755 4.206573 4.914524 3.517874 3.650976 4.165397 3.312473 1.396291 2.281144 0.000000 3.257825 3.491416 3.158744 4.815211 4.720362 3.856914 4.153516 2.342849 2.619948 2.854096 3.245322 1.948905 4.677599 5.333141 4.700972 1.388966 2.296886 2.285226 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:.8194,1.0504,-.8076;-1.9002,1.8882,.4056;-2.6667,1.2689,.3302;3.2681,-.1539,.8802;3.4381,-.8915,.2876;-1.7353,1.9793,1.3473;2.4535,-.4083,1.3303;-.0627,.5462,-.747;-.7675,1.1282,-.2978;-3.6665,-.0958,.1772;-4.1517,-.1265,-.6498;-2.9848,-.7775,.0992;2.2099,1.7118,-.7462;2.269,2.5895,-.3638;2.7289,1.1095,-.1625;.0417,-.8692,-.1687;1.0251,-1.523,-.8618;.3606,-.7724,1.1872;-1.2079,-1.4543,-.3284; 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0.000000 3.135511 0.000000 3.720560 0.986697 0.000000 3.256585 5.540024 6.049078 0.000000 3.706918 6.198260 6.629525 0.963315 0.000000 3.546811 0.962703 1.557466 5.458041 6.206434 0.000000 3.022386 4.921386 5.328958 0.972400 1.532645 4.823314 0.000000 1.009174 2.588444 2.960591 3.798329 4.193128 3.143315 3.327502 0.000000 1.656729 1.580372 2.065159 4.359799 4.898679 2.181787 3.813013 1.011677 0.000000 4.742102 2.686487 1.729586 6.783106 7.199264 3.117543 5.943870 3.792652 3.218313 0.000000 5.385325 3.379117 2.419413 7.599743 7.962936 3.913424 6.778652 4.410623 3.894478 0.961611 0.000000 4.288599 2.930731 2.140159 6.157033 6.480071 3.402939 5.308871 3.304304 2.965448 0.972427 1.551454 0.000000 1.588858 4.387595 5.119833 2.693858 3.186230 4.591178 2.950354 2.589837 3.116212 6.264768 6.948537 5.820828 0.000000 2.282970 4.598688 5.442594 3.223280 3.828909 4.702561 3.562977 3.265332 3.570232 6.765438 7.463874 6.430390 0.961183 0.000000 2.088347 4.800351 5.473703 1.730993 2.274123 4.878145 2.143158 2.961789 3.531845 6.497061 7.245189 5.978090 0.988197 1.575337 0.000000 2.139531 3.435410 3.496469 3.413897 3.614812 3.806826 2.709160 1.537306 2.144049 3.737177 4.404467 2.965224 3.378893 4.201361 3.310803 0.000000 2.561841 4.695051 4.805773 3.167588 3.008064 5.100022 2.723412 2.346660 3.241033 4.962105 5.519042 4.113901 3.376388 4.320694 3.186940 1.372925 0.000000 2.688011 3.569059 3.722941 2.805231 3.219766 3.569771 1.887479 2.380693 2.632941 4.097224 4.937952 3.452439 3.547384 4.225034 3.193965 1.412866 2.297134 0.000000 3.247013 3.480482 3.145341 4.743826 4.893871 3.960694 3.956291 2.352745 2.610712 2.756601 3.287919 1.836454 4.670265 5.453413 4.692101 1.396904 2.319297 2.306059 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:.831,1.0555,-.8593;-1.9254,1.9275,.3544;-2.6802,1.292,.3481;3.1349,-.214,1.0605;3.5407,-.9808,.6416;-1.7771,2.1555,1.2779;2.2422,-.5107,1.3064;-.0599,.5823,-.8332;-.7479,1.1605,-.3686;-3.604,-.1691,.2889;-4.34,-.3427,-.3051;-2.9124,-.8177,.0733;2.3128,1.616,-.7373;2.547,2.5255,-.5329;2.7702,1.0319,-.0844;.0368,-.8303,-.2343;1.0216,-1.4985,-.9188;.3715,-.6914,1.1313;-1.2292,-1.4054,-.3673; 1.6194202 0.6999761 0.5914170 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= 2.34D-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 -3.01986417e-01 1.24035601e+00 2.85403347e-01 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 -0.002866278 0.001258800 -0.002343824 0.001402895 0.000330089 -0.000381203 -0.000848209 0.001442860 -0.000037264 0.003331521 0.000564359 0.001066375 -0.001106002 -0.003379345 -0.002212923 -0.000967086 0.001516012 0.002883941 -0.004424415 0.003419027 -0.001473030 0.003202471 0.001082812 0.000119617 -0.000306814 -0.003322999 -0.000482994 0.000938363 0.001805883 0.002411977 0.000055623 0.001400998 -0.003841210 -0.001456436 -0.005604137 -0.000515676 0.000782242 -0.000398060 -0.001372526 0.002406824 0.000819554 0.002233351 -0.000666396 -0.001357040 0.001978086 0.001849248 0.001106990 -0.002007380 0.003236465 -0.008045291 -0.000130387 -0.001256034 0.000462125 0.009301008 -0.003307984 0.006897362 -0.005195938 0.009301008 0.002830589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.069675108192 -707.069677320570 -0.000002212378 -707.069677327190 -0.000000006620 -707.069677344771 -0.000000017581 -707.069677346036 -0.000000001266 -707.069677346054 -0.000000000018 -707.069677346055 -0.000000000001 -707.069677346 7 7.049451655189e+02 -2.798848570266e+03 8.266974959252e+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) PT7634.300S Fri Apr 21 22:30:28 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 0.542606 -0.670141 0.406415 -0.519457 0.259204 0.270440 0.280816 -0.879447 0.545714 -0.578377 0.272561 0.311942 -0.666067 0.272368 0.392286 0.868989 -0.350033 -0.371796 -0.388024 -0.00000 -24.65638 -24.65321 -24.64429 -19.18285 -19.15678 -19.15290 -19.15256 -19.14741 -6.87457 -1.21132 -1.17018 -1.16379 -1.08273 -1.05089 -1.04567 -1.03568 -1.03065 -0.60859 -0.59894 -0.57513 -0.56805 -0.56187 -0.55706 -0.53405 -0.51355 -0.50404 -0.45602 -0.44427 -0.43669 -0.42326 -0.41440 -0.41266 -0.40817 -0.39428 -0.38872 -0.37777 -0.37600 -0.35425 -0.34986 -0.34632 -0.34086 -0.01795 0.00074 0.02295 0.03107 0.05325 0.06113 0.08780 0.10150 0.11007 0.11287 0.12499 0.13248 0.13622 0.14515 0.15568 0.15681 0.16950 0.17600 0.17900 0.18788 0.19378 0.20666 0.21236 0.22381 0.23063 0.23729 0.24468 0.24794 0.25605 0.26529 0.27551 0.27974 0.28764 0.29102 0.29630 0.30164 0.31109 0.32527 0.33783 0.34352 0.35606 0.37003 0.37914 0.39518 0.40318 0.42156 0.46062 0.46353 0.48237 0.48897 0.49416 0.50392 0.51094 0.53686 0.53857 0.54717 0.56035 0.56321 0.57081 0.60528 0.62394 0.64977 0.65128 0.75116 0.90051 0.92600 0.93820 0.94634 0.95019 0.96827 0.97923 0.98892 1.00665 1.00990 1.01248 1.03630 1.05914 1.06946 1.07897 1.08816 1.13920 1.21915 1.22567 1.22900 1.24541 1.26956 1.28388 1.29607 1.32087 1.32706 1.34085 1.35971 1.36625 1.37970 1.39277 1.40283 1.40636 1.41671 1.42300 1.44115 1.45069 1.45489 1.47475 1.49587 1.52722 1.53954 1.56703 1.58373 1.60962 1.62282 1.67055 1.69453 1.70307 1.72206 1.74956 1.79240 1.84313 1.95651 1.96815 1.99242 1.99653 2.00896 2.01551 2.03737 2.09065 2.17877 2.24008 2.24272 2.26843 2.27370 2.30917 2.32430 2.37988 2.41364 2.46268 2.47309 2.56429 2.57655 2.64820 2.67228 2.68013 2.70650 2.79382 2.81523 3.07029 3.07185 3.09635 3.10053 3.13635 3.15097 3.17826 3.18338 3.23553 3.26207 3.27492 3.28063 3.29570 3.30345 3.41246 3.63245 3.65643 3.68580 3.71192 3.72699 3.77325 3.78859 3.79949 3.81568 3.83253 3.84455 3.86275 3.86953 3.87455 3.88171 3.89563 3.90813 3.95984 3.97918 4.07807 4.24801 4.26820 4.37960 4.63934 4.65936 4.93668 4.96101 4.97538 4.99010 5.06757 5.31918 5.35011 5.35205 5.37382 5.47249 5.60116 5.60810 5.63696 5.63735 5.72943 6.29359 6.32002 6.35543 6.38071 6.43517 6.44915 6.51505 6.59147 6.67468 14.53759 49.84558 49.85079 49.87959 49.89203 49.93616 66.82090 66.83343 66.84596 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 0.524646 -0.656747 0.398289 -0.548960 0.259618 0.268130 0.285320 -0.834864 0.543388 -0.608940 0.283317 0.311636 -0.674560 0.279788 0.395733 0.845741 -0.329400 -0.367474 -0.374660 0.00000 -2.82563352e-01 1.11203802e+00 2.79597374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7182 2.8265 0.7107 3.0017 -41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735 8.8214 -0.1678 -8.6536 2.3636 2.2859 1.8735 -33.1540 14.9243 3.9211 22.2173 -13.8004 -22.4262 -13.4737 4.5013 10.9367 -11.4689 -1133.4011 -460.2399 -229.5355 8.8035 60.2619 60.5924 5.6704 -8.5897 15.7566 -264.3108 -316.5360 -111.7469 12.2094 -9.7557 -16.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0696773 2.192E-9 1.743E-5 -3.3127945,2.138097,1.1746975,-0.7653552,5.0070023,-4.0011161 C01 [X(B1F3H10O5)] 0.5121883 0.8979575 0.5709472 0.000018906 -0.000006436 0.000015382 -0.000010666 -0.000005995 0.000031572 -0.000012514 -0.000009738 -0.000008226 -0.000008417 0.000003503 -0.000022878 -0.000008351 0.000010634 0.000009943 0.000002874 0.000023181 -0.000017696 0.000005986 -0.000022339 0.000011246 -0.000042660 0.000002405 -0.000005658 0.000007140 -0.000032875 -0.000024614 -0.000002514 -0.000014588 -0.000015304 0.000003554 -0.000004061 0.000017811 0.000009890 0.000016179 0.000005115 -0.000028543 -0.000009506 0.000001109 -0.000006991 0.000005104 -0.000005891 0.000031870 0.000020250 -0.000002524 0.000054016 0.000006016 0.000039921 -0.000007095 0.000014813 0.000000944 0.000002931 -0.000001164 -0.000024887 -0.000009417 0.000004617 -0.000005368 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 5H2O-BF3/ CONF11 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; Optimization 5H2O-BF3/ CONF11 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/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0092 1.5889 0.9867 0.9627 1.5804 1.7296 0.9633 0.9724 1.731 1.0117 1.5373 0.9616 0.9724 0.9612 0.9882 1.3729 1.4129 1.3969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.0526 104.7445 116.0402 104.7019 111.9632 101.154 110.133 112.669 112.8954 125.622 101.0236 106.6769 125.2684 105.8982 107.8177 107.3468 107.5267 106.5129 111.0857 113.7184 110.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 10 7 16 12 10 -1 -1 -1 -1 -2 -2 -2 -2 170.7475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.3869 173.8175 164.171 178.6892 178.6144 179.5827 183.8628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 -175.5734 -47.9187 -60.217 67.4377 139.5122 -104.4129 -101.3782 14.6967 92.6226 -133.9865 -15.736 117.6548 -16.891 107.2879 -141.333 -17.154 -52.7746 66.8229 -174.9247 -178.3174 -58.72 59.5325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00071 0.00222 0.00272 0.00345 0.00646 0.00827 0.00948 0.01306 0.01506 0.01570 0.01750 0.01876 0.02138 0.02324 0.02708 0.03017 0.03091 0.03272 0.03545 0.03640 0.04346 0.05162 0.05435 0.06353 0.07676 0.07820 0.08796 0.09606 0.10142 0.11150 0.12912 0.13452 0.18941 0.20154 0.28591 0.31314 0.33899 0.37723 0.38649 0.41137 0.45228 0.45766 0.49237 0.49337 0.53630 0.53788 0.54233 0.54319 0.89095 1.06789 Angle between quadratic step and forces= 71.94 degrees. 1 2 3 0.00133227 0.00000181 0.00000000 0.00000178 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90706 3.00251 1.86459 1.81925 2.98647 3.26844 1.82040 1.83757 3.27110 1.91179 2.90509 1.81718 1.83762 1.81637 1.86742 2.59445 2.66993 2.63977 1.85097 1.82814 2.02528 1.82739 1.95413 1.76547 1.92218 1.96645 1.97040 2.19252 1.76319 1.86186 2.18635 1.84827 1.88177 1.87356 1.87669 1.85900 1.93881 1.98476 1.92535 2.98011 2.83419 3.03369 2.86532 3.11871 3.11741 3.13431 3.20901 -3.06433 -0.83634 -1.05098 1.17701 2.43495 -1.82235 -1.76938 0.25651 1.61657 -2.33851 -0.27465 2.05346 -0.29480 1.87253 -2.46673 -0.29939 -0.92109 1.16628 -3.05301 -3.11223 -1.02486 1.03904 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00100 0.00007 -0.00006 0.00078 -0.00097 -0.00004 -0.00004 0.00031 -0.00023 -0.00031 -0.00003 -0.00001 -0.00000 -0.00008 -0.00004 -0.00010 0.00016 0.00012 -0.00018 0.00229 0.00013 0.00141 0.00026 0.00006 0.00006 0.00023 -0.00124 -0.00039 -0.00001 -0.00105 0.00017 -0.00007 0.00003 0.00019 -0.00000 0.00000 -0.00010 -0.00009 0.00018 0.00077 -0.00005 -0.00020 -0.00002 0.00053 -0.00060 -0.00026 0.00112 0.00167 0.00237 0.00293 -0.00275 -0.00371 0.00006 -0.00089 0.00154 0.00011 0.00092 -0.00052 0.00127 0.00054 0.00079 0.00007 -0.00053 -0.00041 -0.00042 -0.00085 -0.00073 -0.00074 0.00019 -0.00100 0.00007 -0.00006 0.00078 -0.00097 -0.00004 -0.00004 0.00031 -0.00023 -0.00031 -0.00003 -0.00001 -0.00000 -0.00008 -0.00004 -0.00010 0.00016 0.00012 -0.00018 0.00229 0.00013 0.00141 0.00026 0.00006 0.00006 0.00023 -0.00124 -0.00039 -0.00001 -0.00105 0.00017 -0.00007 0.00003 0.00019 -0.00000 0.00000 -0.00010 -0.00009 0.00018 0.00077 -0.00005 -0.00020 -0.00002 0.00053 -0.00060 -0.00026 0.00112 0.00167 0.00237 0.00293 -0.00275 -0.00371 0.00006 -0.00089 0.00154 0.00011 0.00092 -0.00052 0.00127 0.00054 0.00079 0.00007 -0.00053 -0.00041 -0.00042 -0.00085 -0.00073 -0.00074 1.90725 3.00150 1.86466 1.81919 2.98726 3.26748 1.82036 1.83753 3.27142 1.91156 2.90478 1.81715 1.83761 1.81637 1.86734 2.59441 2.66983 2.63993 1.85109 1.82796 2.02758 1.82752 1.95554 1.76573 1.92225 1.96650 1.97062 2.19128 1.76280 1.86185 2.18530 1.84845 1.88170 1.87358 1.87688 1.85900 1.93881 1.98466 1.92526 2.98029 2.83496 3.03363 2.86512 3.11869 3.11794 3.13371 3.20875 -3.06321 -0.83467 -1.04861 1.17994 2.43219 -1.82606 -1.76932 0.25562 1.61811 -2.33840 -0.27373 2.05295 -0.29354 1.87307 -2.46593 -0.29932 -0.92162 1.16587 -3.05343 -3.11307 -1.02559 1.03830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.006578 0.001333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325496e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 560.1541755791 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) -0.0179441032 0.000000 3.135511 0.000000 3.720560 0.986697 0.000000 3.256585 5.540024 6.049078 0.000000 3.706918 6.198260 6.629525 0.963315 0.000000 3.546811 0.962703 1.557466 5.458041 6.206434 0.000000 3.022386 4.921386 5.328958 0.972400 1.532645 4.823314 0.000000 1.009174 2.588444 2.960591 3.798329 4.193128 3.143315 3.327502 0.000000 1.656729 1.580372 2.065159 4.359799 4.898679 2.181787 3.813013 1.011677 0.000000 4.742102 2.686487 1.729586 6.783106 7.199264 3.117543 5.943870 3.792652 3.218313 0.000000 5.385325 3.379117 2.419413 7.599743 7.962936 3.913424 6.778652 4.410623 3.894478 0.961611 0.000000 4.288599 2.930731 2.140159 6.157033 6.480071 3.402939 5.308871 3.304304 2.965448 0.972427 1.551454 0.000000 1.588858 4.387595 5.119833 2.693858 3.186230 4.591178 2.950354 2.589837 3.116212 6.264768 6.948537 5.820828 0.000000 2.282970 4.598688 5.442594 3.223280 3.828909 4.702561 3.562977 3.265332 3.570232 6.765438 7.463874 6.430390 0.961183 0.000000 2.088347 4.800351 5.473703 1.730993 2.274123 4.878145 2.143158 2.961789 3.531845 6.497061 7.245189 5.978090 0.988197 1.575337 0.000000 2.139531 3.435410 3.496469 3.413897 3.614812 3.806826 2.709160 1.537306 2.144049 3.737177 4.404467 2.965224 3.378893 4.201361 3.310803 0.000000 2.561841 4.695051 4.805773 3.167588 3.008064 5.100022 2.723412 2.346660 3.241033 4.962105 5.519042 4.113901 3.376388 4.320694 3.186940 1.372925 0.000000 2.688011 3.569059 3.722941 2.805231 3.219766 3.569771 1.887479 2.380693 2.632941 4.097224 4.937952 3.452439 3.547384 4.225034 3.193965 1.412866 2.297134 0.000000 3.247013 3.480482 3.145341 4.743826 4.893871 3.960694 3.956291 2.352745 2.610712 2.756601 3.287919 1.836454 4.670265 5.453413 4.692101 1.396904 2.319297 2.306059 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:.831,1.0555,-.8593;-1.9254,1.9275,.3544;-2.6802,1.292,.3481;3.1349,-.214,1.0605;3.5407,-.9808,.6416;-1.7771,2.1555,1.2779;2.2422,-.5107,1.3064;-.0599,.5823,-.8332;-.7479,1.1605,-.3686;-3.604,-.1691,.2889;-4.34,-.3427,-.3051;-2.9124,-.8177,.0733;2.3128,1.616,-.7373;2.547,2.5255,-.5329;2.7702,1.0319,-.0844;.0368,-.8303,-.2343;1.0216,-1.4985,-.9188;.3715,-.6914,1.1313;-1.2292,-1.4054,-.3673; 1.6194202 0.6999761 0.5914170 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= 2.34D-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 -707.069677346040 -707.069677346 1 7.049451617665e+02 -2.798848570408e+03 8.266974998195e+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 8.77D-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= 2.41D+00 2.45D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.35D-02 1.97D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.77D-05 1.07D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.58D-07 4.64D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.53D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.18D-13 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.763 0.803 56.595 -0.198 0.253 49.566 71.872 0.588 66.622 -0.302 1.740 62.105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2173.500S Fri Apr 21 22:35:00 2023 -24.65638 -24.65321 -24.64429 -19.18285 -19.15678 -19.15290 -19.15256 -19.14741 -6.87457 -1.21132 -1.17018 -1.16379 -1.08273 -1.05089 -1.04567 -1.03568 -1.03065 -0.60859 -0.59894 -0.57513 -0.56805 -0.56187 -0.55706 -0.53405 -0.51355 -0.50404 -0.45602 -0.44427 -0.43669 -0.42326 -0.41440 -0.41266 -0.40817 -0.39428 -0.38872 -0.37777 -0.37600 -0.35425 -0.34986 -0.34632 -0.34086 -0.01795 0.00074 0.02295 0.03107 0.05325 0.06113 0.08780 0.10150 0.11007 0.11287 0.12499 0.13248 0.13622 0.14515 0.15568 0.15681 0.16950 0.17600 0.17900 0.18788 0.19378 0.20666 0.21236 0.22381 0.23063 0.23729 0.24468 0.24794 0.25605 0.26529 0.27551 0.27974 0.28764 0.29102 0.29630 0.30164 0.31109 0.32527 0.33783 0.34352 0.35606 0.37003 0.37914 0.39518 0.40318 0.42156 0.46062 0.46353 0.48237 0.48897 0.49416 0.50392 0.51094 0.53686 0.53857 0.54717 0.56035 0.56321 0.57081 0.60528 0.62394 0.64977 0.65128 0.75116 0.90051 0.92600 0.93820 0.94634 0.95019 0.96827 0.97923 0.98892 1.00665 1.00990 1.01248 1.03630 1.05914 1.06946 1.07897 1.08816 1.13920 1.21915 1.22567 1.22900 1.24541 1.26956 1.28388 1.29607 1.32087 1.32706 1.34085 1.35971 1.36625 1.37970 1.39277 1.40283 1.40636 1.41671 1.42300 1.44115 1.45069 1.45489 1.47475 1.49587 1.52722 1.53954 1.56703 1.58373 1.60962 1.62282 1.67055 1.69453 1.70307 1.72206 1.74956 1.79240 1.84313 1.95651 1.96815 1.99242 1.99653 2.00896 2.01551 2.03737 2.09065 2.17877 2.24008 2.24272 2.26843 2.27370 2.30917 2.32430 2.37988 2.41364 2.46268 2.47309 2.56429 2.57655 2.64820 2.67228 2.68013 2.70650 2.79382 2.81523 3.07029 3.07185 3.09635 3.10053 3.13635 3.15097 3.17826 3.18338 3.23553 3.26207 3.27492 3.28063 3.29570 3.30345 3.41246 3.63245 3.65643 3.68580 3.71192 3.72699 3.77325 3.78859 3.79949 3.81568 3.83253 3.84455 3.86275 3.86953 3.87455 3.88171 3.89563 3.90813 3.95984 3.97918 4.07807 4.24801 4.26820 4.37960 4.63934 4.65936 4.93668 4.96101 4.97538 4.99010 5.06757 5.31918 5.35011 5.35205 5.37382 5.47249 5.60116 5.60810 5.63696 5.63735 5.72943 6.29359 6.32002 6.35543 6.38071 6.43517 6.44915 6.51505 6.59147 6.67468 14.53759 49.84558 49.85079 49.87959 49.89203 49.93616 66.82090 66.83343 66.84596 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 0.524646 -0.656747 0.398289 -0.548960 0.259618 0.268130 0.285320 -0.834864 0.543388 -0.608940 0.283317 0.311636 -0.674560 0.279788 0.395733 0.845741 -0.329400 -0.367474 -0.374659 -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 0.009671 -0.004022 0.233170 -0.013987 0.000961 0.845741 -0.329400 -0.367474 -0.374659 -0.00000 -2.82563445e-01 1.11203786e+00 2.79597159e-01 6.57629902e+01 8.03051578e-01 5.65947967e+01 -1.98170559e-01 2.52865504e-01 4.95658023e+01 -2.4547 0.0007 0.0009 0.0015 3.8650 4.4447 21.9535 30.4383 48.9821 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 21.9405 30.4345 48.9803 72.1066 82.8451 101.0879 162.0311 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0.107182e+01 0.030121 0.069355 26 0.106139e+01 0.025874 0.059576 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.105998e+07 6.025300 13.873765 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7182 2.8265 0.7107 3.0017 -41.2132 -50.2025 -58.6882 2.3636 2.2859 1.8735 8.8214 -0.1678 -8.6536 2.3636 2.2859 1.8735 -33.1541 14.9243 3.9211 22.2173 -13.8004 -22.4262 -13.4737 4.5013 10.9367 -11.4689 -1133.4012 -460.2400 -229.5356 8.8035 60.2619 60.5924 5.6704 -8.5897 15.7566 -264.3108 -316.5360 -111.7469 12.2094 -9.7557 -16.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0696773 1.122E-9 1.744E-5 0.1388998 0.1548384 -706.9148389 -706.9138947 -706.9747237 -3.3127944,2.1380966,1.1746979,-0.765356,5.0070018,-4.0011153 C01 [X(B1F3H10O5)] 0.5121883 0.8979575 0.5709469 0.6228114 -0.3057247 0.3464047 -0.3104956 0.4999904 -0.3403525 0.3562818 -0.3687463 0.7038185 -0.6117608 0.032005 -0.2411766 0.035976 -1.0344294 0.0324564 -0.2148009 -0.0366372 -0.6808123 0.5206297 -0.0210572 0.3278572 -0.010812 0.3275481 -0.0645083 0.3416199 -0.0879617 0.6288079 -0.7496033 -0.0740273 0.1274016 -0.0625946 -0.6829846 0.1908149 0.1142658 0.1989578 -0.5894168 0.2786531 -0.0289228 -0.0499162 -0.0033609 0.3105537 -0.0547675 -0.0385475 -0.0957466 0.2877081 0.2549577 0.0519887 0.069401 0.0371287 0.3300926 0.0011202 0.0254322 0.014554 0.269027 0.3156549 -0.0689071 0.0198689 -0.0820127 0.4466531 -0.1844785 -0.0065687 -0.1525107 0.4092487 -1.0270268 0.0208382 -0.2588604 0.0180854 -1.2261788 0.0987102 -0.2064627 0.0744545 -0.6810952 0.2772485 -0.1740963 -0.0311248 -0.1430304 1.2838459 0.0769706 -0.04722 0.1687874 0.2802824 -0.7697132 0.0689535 -0.161617 0.06662 -0.7274475 0.1073261 -0.144281 0.0760648 -0.5662862 0.337697 -0.0182364 -0.0084658 -0.0283527 0.325981 -0.0464569 -0.0061352 0.0066081 0.1997183 0.3499297 -0.062563 0.0328203 -0.0814873 0.6321556 -0.1247668 0.0127105 -0.1000975 0.2609451 -0.9430267 0.0171693 -0.0572965 0.0097052 -0.7886284 0.2009337 -0.0258036 0.2384491 -0.6154436 0.3344422 -0.0339205 -0.0037129 -0.0206648 0.2994895 0.013725 -0.0549868 -0.0069671 0.2081616 0.7279718 0.2762778 -0.1421954 0.2562678 0.4825223 -0.1027395 -0.1384612 -0.0968237 0.2732591 1.8245829 0.0380647 0.1296791 0.0211929 1.942576 -0.015346 0.1100177 -0.1935869 1.8960792 -0.4700075 0.08285 -0.0094915 0.0737933 -1.0317267 -0.1310526 -0.0005718 -0.1007922 -0.5299091 -0.6384199 -0.0111716 0.1947479 0.0395276 -0.5820658 0.0772999 0.1896515 0.1509211 -0.9539813 -0.6350207 0.2104795 -0.2843238 0.1845141 -0.8079472 0.2651115 -0.2661399 0.3110733 -0.8001114 54.7072249|-1.7778202|61.6836099|5.2037005|-4.6847398|55.5327544 0.000018873 -0.000006408 0.000015336 -0.000010648 -0.000005982 0.000031578 -0.000012532 -0.000009736 -0.000008241 -0.000008421 0.000003507 -0.000022883 -0.000008354 0.000010633 0.000009944 0.000002870 0.000023182 -0.000017685 0.000005989 -0.000022342 0.000011250 -0.000042672 0.000002416 -0.000005598 0.000007148 -0.000032941 -0.000024636 -0.000002509 -0.000014593 -0.000015311 0.000003553 -0.000004064 0.000017819 0.000009888 0.000016187 0.000005116 -0.000028546 -0.000009515 0.000001125 -0.000006994 0.000005100 -0.000005892 0.000031885 0.000020258 -0.000002528 0.000054047 0.000006022 0.000039881 -0.000007099 0.000014833 0.000000950 0.000002924 -0.000001163 -0.000024878 -0.000009401 0.000004607 -0.000005346 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF11 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 41 560.1541755791 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) -0.0179441032 0.000000 3.135511 0.000000 3.720560 0.986697 0.000000 3.256585 5.540024 6.049078 0.000000 3.706918 6.198260 6.629525 0.963315 0.000000 3.546811 0.962703 1.557466 5.458041 6.206434 0.000000 3.022386 4.921386 5.328958 0.972400 1.532645 4.823314 0.000000 1.009174 2.588444 2.960591 3.798329 4.193128 3.143315 3.327502 0.000000 1.656729 1.580372 2.065159 4.359799 4.898679 2.181787 3.813013 1.011677 0.000000 4.742102 2.686487 1.729586 6.783106 7.199264 3.117543 5.943870 3.792652 3.218313 0.000000 5.385325 3.379117 2.419413 7.599743 7.962936 3.913424 6.778652 4.410623 3.894478 0.961611 0.000000 4.288599 2.930731 2.140159 6.157033 6.480071 3.402939 5.308871 3.304304 2.965448 0.972427 1.551454 0.000000 1.588858 4.387595 5.119833 2.693858 3.186230 4.591178 2.950354 2.589837 3.116212 6.264768 6.948537 5.820828 0.000000 2.282970 4.598688 5.442594 3.223280 3.828909 4.702561 3.562977 3.265332 3.570232 6.765438 7.463874 6.430390 0.961183 0.000000 2.088347 4.800351 5.473703 1.730993 2.274123 4.878145 2.143158 2.961789 3.531845 6.497061 7.245189 5.978090 0.988197 1.575337 0.000000 2.139531 3.435410 3.496469 3.413897 3.614812 3.806826 2.709160 1.537306 2.144049 3.737177 4.404467 2.965224 3.378893 4.201361 3.310803 0.000000 2.561841 4.695051 4.805773 3.167588 3.008064 5.100022 2.723412 2.346660 3.241033 4.962105 5.519042 4.113901 3.376388 4.320694 3.186940 1.372925 0.000000 2.688011 3.569059 3.722941 2.805231 3.219766 3.569771 1.887479 2.380693 2.632941 4.097224 4.937952 3.452439 3.547384 4.225034 3.193965 1.412866 2.297134 0.000000 3.247013 3.480482 3.145341 4.743826 4.893871 3.960694 3.956291 2.352745 2.610712 2.756601 3.287919 1.836454 4.670265 5.453413 4.692101 1.396904 2.319297 2.306059 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:.831,1.0555,-.8593;-1.9254,1.9275,.3544;-2.6802,1.292,.3481;3.1349,-.214,1.0605;3.5407,-.9808,.6416;-1.7771,2.1555,1.2779;2.2422,-.5107,1.3064;-.0599,.5823,-.8332;-.7479,1.1605,-.3686;-3.604,-.1691,.2889;-4.34,-.3427,-.3051;-2.9124,-.8177,.0733;2.3128,1.616,-.7373;2.547,2.5255,-.5329;2.7702,1.0319,-.0844;.0368,-.8303,-.2343;1.0216,-1.4985,-.9188;.3715,-.6914,1.1313;-1.2292,-1.4054,-.3673; 1.6194202 0.6999761 0.5914170 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= 2.34D-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 -707.069677346050 -707.069677346 1 7.049451667123e+02 -2.798848571490e+03 8.266974959555e+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. PT33.400S Fri Apr 21 22:35:05 2023 -24.65638 -24.65321 -24.64429 -19.18285 -19.15678 -19.15290 -19.15256 -19.14741 -6.87457 -1.21132 -1.17018 -1.16379 -1.08273 -1.05089 -1.04567 -1.03568 -1.03065 -0.60859 -0.59894 -0.57513 -0.56805 -0.56187 -0.55706 -0.53405 -0.51355 -0.50404 -0.45602 -0.44427 -0.43669 -0.42326 -0.41440 -0.41266 -0.40817 -0.39428 -0.38872 -0.37777 -0.37600 -0.35425 -0.34986 -0.34632 -0.34086 -0.01795 0.00074 0.02295 0.03107 0.05325 0.06113 0.08780 0.10150 0.11007 0.11287 0.12499 0.13248 0.13622 0.14515 0.15568 0.15681 0.16950 0.17600 0.17900 0.18788 0.19378 0.20666 0.21236 0.22381 0.23063 0.23729 0.24468 0.24794 0.25605 0.26529 0.27551 0.27974 0.28764 0.29102 0.29630 0.30164 0.31109 0.32527 0.33783 0.34352 0.35606 0.37003 0.37914 0.39518 0.40318 0.42156 0.46062 0.46353 0.48237 0.48897 0.49416 0.50392 0.51094 0.53686 0.53857 0.54717 0.56035 0.56321 0.57081 0.60528 0.62394 0.64977 0.65128 0.75116 0.90051 0.92600 0.93820 0.94634 0.95019 0.96827 0.97923 0.98892 1.00665 1.00990 1.01248 1.03630 1.05914 1.06946 1.07897 1.08816 1.13919 1.21915 1.22567 1.22900 1.24541 1.26956 1.28388 1.29607 1.32087 1.32706 1.34085 1.35971 1.36625 1.37970 1.39277 1.40283 1.40636 1.41671 1.42300 1.44115 1.45069 1.45489 1.47475 1.49587 1.52722 1.53954 1.56703 1.58373 1.60962 1.62282 1.67055 1.69453 1.70307 1.72206 1.74956 1.79240 1.84313 1.95651 1.96815 1.99242 1.99653 2.00896 2.01551 2.03737 2.09065 2.17877 2.24008 2.24272 2.26843 2.27370 2.30917 2.32430 2.37988 2.41364 2.46268 2.47309 2.56429 2.57655 2.64820 2.67228 2.68013 2.70650 2.79382 2.81523 3.07029 3.07185 3.09635 3.10053 3.13635 3.15097 3.17826 3.18338 3.23553 3.26207 3.27492 3.28063 3.29570 3.30345 3.41246 3.63245 3.65643 3.68580 3.71192 3.72699 3.77325 3.78859 3.79949 3.81568 3.83253 3.84455 3.86275 3.86953 3.87455 3.88171 3.89563 3.90813 3.95984 3.97918 4.07807 4.24801 4.26820 4.37960 4.63934 4.65936 4.93668 4.96101 4.97538 4.99010 5.06757 5.31918 5.35011 5.35205 5.37382 5.47249 5.60116 5.60810 5.63696 5.63735 5.72943 6.29359 6.32002 6.35543 6.38071 6.43517 6.44915 6.51505 6.59147 6.67468 14.53759 49.84558 49.85079 49.87959 49.89203 49.93616 66.82090 66.83343 66.84596 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 0.524646 -0.656747 0.398289 -0.548960 0.259618 0.268130 0.285320 -0.834864 0.543388 -0.608940 0.283317 0.311636 -0.674560 0.279788 0.395733 0.845741 -0.329400 -0.367474 -0.374660 -0.00000 -0.7182 2.8265 0.7107 3.0017 -41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735 8.8214 -0.1678 -8.6536 2.3636 2.2859 1.8735 -33.1540 14.9243 3.9211 22.2173 -13.8004 -22.4262 -13.4737 4.5013 10.9367 -11.4689 -1133.4011 -460.2399 -229.5355 8.8035 60.2619 60.5924 5.6703 -8.5897 15.7566 -264.3108 -316.5360 -111.7469 12.2094 -9.7557 -16.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0696773 RMSD=1.664e-09 Dipole=0.5121883,0.8979576,0.5709474 Quadrupole=-3.3127944,2.1380969,1.1746975,-0.7653548,5.0070026,-4.0011161 PG=C01 [X(B1F3H10O5)] 0 1.5978702399 -0.2607265552 0.2443753429 0 0.5853909126 2.7051481114 0.1448685445 0 -0.0854688841 2.9655710324 -0.5301849564 0 0.1710219202 -2.4099851225 2.2318707524 0 0.0280978654 -3.2478983299 1.778604599 0 0.1940633452 2.9073780196 1.0008847514 0 -0.4674432992 -1.798383741 1.8270649072 0 0.9782646302 0.2056845201 -0.4013664778 0 0.8737124681 1.1781667929 -0.1428371524 0 -1.3517577423 2.8986520899 -1.706407921 0 -1.3139801013 3.2717713653 -2.5918737452 0 -1.4561894067 1.9377121692 -1.8127261524 0 2.3628411974 -1.125363007 1.3360215406 0 2.9391907002 -0.7724067137 2.0194800464 0 1.6716665386 -1.6761746527 1.7780818969 0 -0.3681323297 -0.5193332848 -0.5590859571 0 -0.0942703964 -1.828129215 -0.8704954711 0 -1.0506236394 -0.4223817169 0.6742007982 0 -1.0706716705 0.1604992923 -1.5568873626 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF11 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 41 560.1541755791 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) -0.0179441032 0.000000 3.135511 0.000000 3.720560 0.986697 0.000000 3.256585 5.540024 6.049078 0.000000 3.706918 6.198260 6.629525 0.963315 0.000000 3.546811 0.962703 1.557466 5.458041 6.206434 0.000000 3.022386 4.921386 5.328958 0.972400 1.532645 4.823314 0.000000 1.009174 2.588444 2.960591 3.798329 4.193128 3.143315 3.327502 0.000000 1.656729 1.580372 2.065159 4.359799 4.898679 2.181787 3.813013 1.011677 0.000000 4.742102 2.686487 1.729586 6.783106 7.199264 3.117543 5.943870 3.792652 3.218313 0.000000 5.385325 3.379117 2.419413 7.599743 7.962936 3.913424 6.778652 4.410623 3.894478 0.961611 0.000000 4.288599 2.930731 2.140159 6.157033 6.480071 3.402939 5.308871 3.304304 2.965448 0.972427 1.551454 0.000000 1.588858 4.387595 5.119833 2.693858 3.186230 4.591178 2.950354 2.589837 3.116212 6.264768 6.948537 5.820828 0.000000 2.282970 4.598688 5.442594 3.223280 3.828909 4.702561 3.562977 3.265332 3.570232 6.765438 7.463874 6.430390 0.961183 0.000000 2.088347 4.800351 5.473703 1.730993 2.274123 4.878145 2.143158 2.961789 3.531845 6.497061 7.245189 5.978090 0.988197 1.575337 0.000000 2.139531 3.435410 3.496469 3.413897 3.614812 3.806826 2.709160 1.537306 2.144049 3.737177 4.404467 2.965224 3.378893 4.201361 3.310803 0.000000 2.561841 4.695051 4.805773 3.167588 3.008064 5.100022 2.723412 2.346660 3.241033 4.962105 5.519042 4.113901 3.376388 4.320694 3.186940 1.372925 0.000000 2.688011 3.569059 3.722941 2.805231 3.219766 3.569771 1.887479 2.380693 2.632941 4.097224 4.937952 3.452439 3.547384 4.225034 3.193965 1.412866 2.297134 0.000000 3.247013 3.480482 3.145341 4.743826 4.893871 3.960694 3.956291 2.352745 2.610712 2.756601 3.287919 1.836454 4.670265 5.453413 4.692101 1.396904 2.319297 2.306059 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:.831,1.0555,-.8593;-1.9254,1.9275,.3544;-2.6802,1.292,.3481;3.1349,-.214,1.0605;3.5407,-.9808,.6416;-1.7771,2.1555,1.2779;2.2422,-.5107,1.3064;-.0599,.5823,-.8332;-.7479,1.1605,-.3686;-3.604,-.1691,.2889;-4.34,-.3427,-.3051;-2.9124,-.8177,.0733;2.3128,1.616,-.7373;2.547,2.5255,-.5329;2.7702,1.0319,-.0844;.0368,-.8303,-.2343;1.0216,-1.4985,-.9188;.3715,-.6914,1.1313;-1.2292,-1.4054,-.3673; 1.6194202 0.6999761 0.5914170 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= 2.34D-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 -707.069677346050 -707.069677346 1 7.049451667123e+02 -2.798848571490e+03 8.266974959555e+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 7.9020 156.90 0.0596 0.000 41 42 0.62452 41 43 0.29695 -706.779282443 2 Singlet-A 7.9995 154.99 0.0577 0.000 40 42 0.60308 40 43 -0.32854 3 Singlet-A 8.0648 153.73 0.0553 0.000 39 42 0.62635 39 43 0.24483 39 45 -0.11084 4 Singlet-A 8.1377 152.36 0.0488 0.000 38 42 0.63289 38 43 -0.19195 40 43 -0.12749 5 Singlet-A 8.5645 144.77 0.0091 0.000 41 42 -0.32560 41 43 0.57168 41 44 0.20835 6 Singlet-A 8.6605 143.16 0.0043 0.000 38 42 0.14916 40 42 0.35465 40 43 0.52219 40 44 -0.19063 40 45 0.13216 7 Singlet-A 8.7800 141.21 0.0075 0.000 36 42 0.19221 37 42 0.32563 38 43 -0.14277 39 42 -0.24882 39 43 0.46649 39 45 -0.11092 41 44 0.11685 8 Singlet-A 8.8809 139.61 0.0070 0.000 36 42 -0.13064 37 42 -0.37000 38 42 0.16771 38 43 0.37352 39 42 -0.10394 39 43 0.34819 40 43 -0.10316 9 Singlet-A 8.9776 138.10 0.0022 0.000 36 42 -0.22917 37 42 0.48473 38 43 0.40927 10 Singlet-A 9.0002 137.76 0.0076 0.000 36 42 0.61157 38 43 0.28588 39 43 -0.13502 11 Singlet-A 9.0644 136.78 0.0019 0.000 39 43 -0.20916 41 43 -0.22136 41 44 0.52970 41 45 0.30337 12 Singlet-A 9.2347 134.26 0.0026 0.000 35 42 -0.32456 38 43 0.17513 40 43 0.19441 40 44 0.44019 40 45 -0.28358 13 Singlet-A 9.2589 133.91 0.0039 0.000 39 43 0.10663 39 44 0.51416 39 45 0.39182 39 47 -0.10004 14 Singlet-A 9.3036 133.27 0.0019 0.000 35 42 0.58249 40 43 0.12297 40 44 0.26620 40 45 -0.18560 15 Singlet-A 9.3855 132.10 0.0011 0.000 34 42 0.49306 34 43 0.10698 38 44 -0.36044 38 45 0.23745 16 Singlet-A 9.4074 131.79 0.0029 0.000 34 42 0.40284 34 43 0.10058 38 44 0.35100 38 45 -0.27804 41 44 -0.15269 41 45 0.17310 17 Singlet-A 9.5021 130.48 0.0064 0.000 34 42 -0.17503 36 43 0.12831 37 43 0.23142 38 44 -0.15043 39 44 0.15472 41 44 -0.26826 41 45 0.50669 18 Singlet-A 9.5323 130.07 0.0012 0.000 37 43 0.61888 41 44 0.12436 41 45 -0.24496 19 Singlet-A 9.5650 129.62 0.0057 0.000 36 43 0.64996 37 43 -0.16250 20 Singlet-A 9.6402 128.61 0.0064 0.000 33 42 -0.15004 35 43 -0.11457 38 44 -0.13715 38 45 -0.18926 39 44 -0.17839 39 45 0.17004 40 44 0.32918 40 45 0.45720 PT2094.300S Fri Apr 21 22:39:27 2023 -24.65638 -24.65321 -24.64429 -19.18285 -19.15678 -19.15290 -19.15256 -19.14741 -6.87457 -1.21132 -1.17018 -1.16379 -1.08273 -1.05089 -1.04567 -1.03568 -1.03065 -0.60859 -0.59894 -0.57513 -0.56805 -0.56187 -0.55706 -0.53405 -0.51355 -0.50404 -0.45602 -0.44427 -0.43669 -0.42326 -0.41440 -0.41266 -0.40817 -0.39428 -0.38872 -0.37777 -0.37600 -0.35425 -0.34986 -0.34632 -0.34086 -0.01795 0.00074 0.02295 0.03107 0.05325 0.06113 0.08780 0.10150 0.11007 0.11287 0.12499 0.13248 0.13622 0.14515 0.15568 0.15681 0.16950 0.17600 0.17900 0.18788 0.19378 0.20666 0.21236 0.22381 0.23063 0.23729 0.24468 0.24794 0.25605 0.26529 0.27551 0.27974 0.28764 0.29102 0.29630 0.30164 0.31109 0.32527 0.33783 0.34352 0.35606 0.37003 0.37914 0.39518 0.40318 0.42156 0.46062 0.46353 0.48237 0.48897 0.49416 0.50392 0.51094 0.53686 0.53857 0.54717 0.56035 0.56321 0.57081 0.60528 0.62394 0.64977 0.65128 0.75116 0.90051 0.92600 0.93820 0.94634 0.95019 0.96827 0.97923 0.98892 1.00665 1.00990 1.01248 1.03630 1.05914 1.06946 1.07897 1.08816 1.13919 1.21915 1.22567 1.22900 1.24541 1.26956 1.28388 1.29607 1.32087 1.32706 1.34085 1.35971 1.36625 1.37970 1.39277 1.40283 1.40636 1.41671 1.42300 1.44115 1.45069 1.45489 1.47475 1.49587 1.52722 1.53954 1.56703 1.58373 1.60962 1.62282 1.67055 1.69453 1.70307 1.72206 1.74956 1.79240 1.84313 1.95651 1.96815 1.99242 1.99653 2.00896 2.01551 2.03737 2.09065 2.17877 2.24008 2.24272 2.26843 2.27370 2.30917 2.32430 2.37988 2.41364 2.46268 2.47309 2.56429 2.57655 2.64820 2.67228 2.68013 2.70650 2.79382 2.81523 3.07029 3.07185 3.09635 3.10053 3.13635 3.15097 3.17826 3.18338 3.23553 3.26207 3.27492 3.28063 3.29570 3.30345 3.41246 3.63245 3.65643 3.68580 3.71192 3.72699 3.77325 3.78859 3.79949 3.81568 3.83253 3.84455 3.86275 3.86953 3.87455 3.88171 3.89563 3.90813 3.95984 3.97918 4.07807 4.24801 4.26820 4.37960 4.63934 4.65936 4.93668 4.96101 4.97538 4.99010 5.06757 5.31918 5.35011 5.35205 5.37382 5.47249 5.60116 5.60810 5.63696 5.63735 5.72943 6.29359 6.32002 6.35543 6.38071 6.43517 6.44915 6.51505 6.59147 6.67468 14.53759 49.84558 49.85079 49.87959 49.89203 49.93616 66.82090 66.83343 66.84596 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 0.524646 -0.656747 0.398289 -0.548960 0.259618 0.268130 0.285320 -0.834864 0.543388 -0.608940 0.283317 0.311636 -0.674560 0.279788 0.395733 0.845741 -0.329400 -0.367474 -0.374660 -0.00000 -0.7182 2.8265 0.7107 3.0017 -41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735 8.8214 -0.1678 -8.6536 2.3636 2.2859 1.8735 -33.1540 14.9243 3.9211 22.2173 -13.8004 -22.4262 -13.4737 4.5013 10.9367 -11.4689 -1133.4011 -460.2399 -229.5355 8.8035 60.2619 60.5924 5.6703 -8.5897 15.7566 -264.3108 -316.5360 -111.7469 12.2094 -9.7557 -16.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0696773 RMSD=1.664e-09 PG=C01 [X(B1F3H10O5)] 0 1.5978702399 -0.2607265552 0.2443753429 0 0.5853909126 2.7051481114 0.1448685445 0 -0.0854688841 2.9655710324 -0.5301849564 0 0.1710219202 -2.4099851225 2.2318707524 0 0.0280978654 -3.2478983299 1.778604599 0 0.1940633452 2.9073780196 1.0008847514 0 -0.4674432992 -1.798383741 1.8270649072 0 0.9782646302 0.2056845201 -0.4013664778 0 0.8737124681 1.1781667929 -0.1428371524 0 -1.3517577423 2.8986520899 -1.706407921 0 -1.3139801013 3.2717713653 -2.5918737452 0 -1.4561894067 1.9377121692 -1.8127261524 0 2.3628411974 -1.125363007 1.3360215406 0 2.9391907002 -0.7724067137 2.0194800464 0 1.6716665386 -1.6761746527 1.7780818969 0 -0.3681323297 -0.5193332848 -0.5590859571 0 -0.0942703964 -1.828129215 -0.8704954711 0 -1.0506236394 -0.4223817169 0.6742007982 0 -1.0706716705 0.1604992923 -1.5568873626 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:1.5979,-.2607,.2444;.5854,2.7051,.1449;-.0855,2.9656,-.5302;.171,-2.41,2.2319;.0281,-3.2479,1.7786;.1941,2.9074,1.0009;-.4674,-1.7984,1.8271;.9783,.2057,-.4014;.8737,1.1782,-.1428;-1.3518,2.8987,-1.7064;-1.314,3.2718,-2.5919;-1.4562,1.9377,-1.8127;2.3628,-1.1254,1.336;2.9392,-.7724,2.0195;1.6717,-1.6762,1.7781;-.3681,-.5193,-.5591;-.0943,-1.8281,-.8705;-1.0506,-.4224,.6742;-1.0707,.1605,-1.5569; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF11 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 41 560.1541755791 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) -0.0179441032 0.000000 3.135511 0.000000 3.720560 0.986697 0.000000 3.256585 5.540024 6.049078 0.000000 3.706918 6.198260 6.629525 0.963315 0.000000 3.546811 0.962703 1.557466 5.458041 6.206434 0.000000 3.022386 4.921386 5.328958 0.972400 1.532645 4.823314 0.000000 1.009174 2.588444 2.960591 3.798329 4.193128 3.143315 3.327502 0.000000 1.656729 1.580372 2.065159 4.359799 4.898679 2.181787 3.813013 1.011677 0.000000 4.742102 2.686487 1.729586 6.783106 7.199264 3.117543 5.943870 3.792652 3.218313 0.000000 5.385325 3.379117 2.419413 7.599743 7.962936 3.913424 6.778652 4.410623 3.894478 0.961611 0.000000 4.288599 2.930731 2.140159 6.157033 6.480071 3.402939 5.308871 3.304304 2.965448 0.972427 1.551454 0.000000 1.588858 4.387595 5.119833 2.693858 3.186230 4.591178 2.950354 2.589837 3.116212 6.264768 6.948537 5.820828 0.000000 2.282970 4.598688 5.442594 3.223280 3.828909 4.702561 3.562977 3.265332 3.570232 6.765438 7.463874 6.430390 0.961183 0.000000 2.088347 4.800351 5.473703 1.730993 2.274123 4.878145 2.143158 2.961789 3.531845 6.497061 7.245189 5.978090 0.988197 1.575337 0.000000 2.139531 3.435410 3.496469 3.413897 3.614812 3.806826 2.709160 1.537306 2.144049 3.737177 4.404467 2.965224 3.378893 4.201361 3.310803 0.000000 2.561841 4.695051 4.805773 3.167588 3.008064 5.100022 2.723412 2.346660 3.241033 4.962105 5.519042 4.113901 3.376388 4.320694 3.186940 1.372925 0.000000 2.688011 3.569059 3.722941 2.805231 3.219766 3.569771 1.887479 2.380693 2.632941 4.097224 4.937952 3.452439 3.547384 4.225034 3.193965 1.412866 2.297134 0.000000 3.247013 3.480482 3.145341 4.743826 4.893871 3.960694 3.956291 2.352745 2.610712 2.756601 3.287919 1.836454 4.670265 5.453413 4.692101 1.396904 2.319297 2.306059 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:.831,1.0555,-.8593;-1.9254,1.9275,.3544;-2.6802,1.292,.3481;3.1349,-.214,1.0605;3.5407,-.9808,.6416;-1.7771,2.1555,1.2779;2.2422,-.5107,1.3064;-.0599,.5823,-.8332;-.7479,1.1605,-.3686;-3.604,-.1691,.2889;-4.34,-.3427,-.3051;-2.9124,-.8177,.0733;2.3128,1.616,-.7373;2.547,2.5255,-.5329;2.7702,1.0319,-.0844;.0368,-.8303,-.2343;1.0216,-1.4985,-.9188;.3715,-.6914,1.1313;-1.2292,-1.4054,-.3673; 1.6194202 0.6999761 0.5914170 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= 5.04D-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 -707.073735196498 -707.109205556984 -0.035470360486 -707.109392150695 -0.000186593711 -707.109648950599 -0.000256799904 -707.109664116287 -0.000015165687 -707.109665128629 -0.000001012342 -707.109665192251 -0.000000063622 -707.109665203071 -0.000000010820 -707.109665203116 -0.000000000045 -707.109665203191 -0.000000000075 -707.109665203 10 7.048285278114e+02 -2.799030414860e+03 8.269559903697e+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. PT879.800S Fri Apr 21 22:41:18 2023 -24.65375 -24.64976 -24.64122 -19.17947 -19.15573 -19.15157 -19.15126 -19.14588 -6.86279 -1.20617 -1.16581 -1.15916 -1.07900 -1.04840 -1.04289 -1.03307 -1.02784 -0.60489 -0.59436 -0.57236 -0.56528 -0.55911 -0.55398 -0.52989 -0.50939 -0.50006 -0.45463 -0.44302 -0.43466 -0.42121 -0.41261 -0.41121 -0.40717 -0.39274 -0.38705 -0.37616 -0.37432 -0.35359 -0.34905 -0.34578 -0.34008 -0.01794 0.00069 0.02237 0.03030 0.05226 0.06044 0.08588 0.10047 0.10775 0.11139 0.12178 0.13120 0.13528 0.14358 0.15425 0.15483 0.16745 0.17427 0.17448 0.18348 0.19099 0.20294 0.20408 0.22008 0.22480 0.22911 0.23763 0.24420 0.24542 0.25723 0.26513 0.26710 0.27640 0.27989 0.28820 0.29219 0.30254 0.31342 0.32149 0.33083 0.33928 0.36313 0.37603 0.38214 0.38766 0.39644 0.41934 0.42822 0.44540 0.45180 0.45763 0.46833 0.47333 0.48297 0.50199 0.50728 0.52470 0.52760 0.53100 0.53680 0.55090 0.55673 0.59811 0.60572 0.61800 0.63629 0.63816 0.64864 0.66837 0.67979 0.68931 0.71162 0.71474 0.71786 0.73559 0.76677 0.77805 0.79775 0.80866 0.81872 0.82089 0.83361 0.83995 0.85045 0.87419 0.89159 0.91076 0.92965 0.93801 0.94291 0.94584 0.96558 0.97569 0.99328 1.00163 1.01350 1.02598 1.03359 1.04747 1.05421 1.07339 1.08597 1.09877 1.10180 1.11049 1.11463 1.13075 1.14374 1.15468 1.16620 1.17598 1.18332 1.19413 1.20738 1.21844 1.23436 1.24769 1.25943 1.27547 1.28284 1.28733 1.30045 1.30236 1.32886 1.33549 1.34715 1.36384 1.37876 1.39456 1.40272 1.41269 1.41636 1.43320 1.43917 1.45791 1.46635 1.47416 1.49778 1.49973 1.52015 1.52212 1.54950 1.56512 1.57857 1.58624 1.60100 1.60882 1.62081 1.62506 1.65258 1.67334 1.68328 1.70528 1.71772 1.72719 1.75688 1.77605 1.81074 1.81213 1.83437 1.85358 1.89985 1.99230 2.00387 2.01203 2.06517 2.11333 2.15162 2.17544 2.18890 2.20111 2.22480 2.25516 2.31306 2.35400 2.39675 2.50975 2.56485 2.56835 2.64718 2.66805 2.71476 2.71876 2.73829 2.75788 2.76424 2.78579 2.80424 2.82691 2.85175 2.88105 2.98790 3.01622 3.09974 3.12207 3.13193 3.14748 3.17203 3.21041 3.22611 3.27302 3.29648 3.30483 3.33136 3.34470 3.36457 3.38065 3.39502 3.40477 3.42343 3.43218 3.45149 3.45966 3.47415 3.48294 3.51100 3.52666 3.60366 3.62046 3.66277 3.70940 3.71933 3.73474 3.76695 3.77009 3.95343 3.98421 4.00597 4.02286 4.04222 4.08566 4.14522 4.15425 4.18124 4.19424 4.20495 4.26191 4.28555 4.31184 4.32395 4.41924 4.60284 4.60891 4.61397 4.62010 4.64912 4.65775 4.67669 4.68695 4.70296 4.71027 4.73323 4.74899 4.77394 4.77640 4.80228 4.80772 4.82464 4.83629 4.87404 4.91169 4.91516 4.96204 4.96715 4.97359 5.00903 5.04315 5.05093 5.05675 5.07931 5.09534 5.10745 5.13892 5.14796 5.15431 5.15969 5.18522 5.20354 5.22236 5.24557 5.25444 5.27993 5.29673 5.31248 5.36865 5.37579 5.38151 5.39287 5.41408 5.43570 5.43942 5.46464 5.50892 5.51393 5.52768 5.55049 5.57267 5.59086 5.59285 5.60669 5.66231 5.68727 5.72384 5.74702 5.75598 5.77685 5.78059 5.80505 5.84734 5.89791 6.08324 6.41176 6.44521 6.47722 6.52577 6.55272 6.58187 6.64438 6.65013 6.65187 6.65603 6.69609 6.71684 6.74547 6.75977 6.76863 6.80803 6.87207 6.91137 6.92672 6.93333 6.94697 6.94995 6.98242 6.99405 7.01088 7.02932 7.04368 7.06064 7.08764 7.13971 7.19612 7.24319 7.33362 7.35798 7.44384 7.45652 7.48524 7.63141 8.01523 8.03536 14.33766 14.35033 14.36513 14.36762 14.38202 14.38371 14.41071 14.41757 14.42680 14.42948 14.44494 14.44748 14.45841 14.47174 14.56898 14.64786 14.65110 14.65221 14.66345 14.79152 14.95455 15.02980 15.03545 15.05683 15.07142 16.02169 19.32947 19.34452 19.36505 19.36940 19.37619 19.39633 19.40333 19.41478 19.45660 19.46921 19.49580 19.57141 19.60075 19.61220 19.64631 49.97824 49.99488 50.00012 50.00672 50.07477 66.99704 67.06615 67.08390 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 0.553750 -0.669906 0.433178 -0.563233 0.234641 0.226384 0.305501 -1.060017 0.611730 -0.632414 0.239649 0.382576 -0.668854 0.229449 0.438726 1.142825 -0.358610 -0.398408 -0.446966 -0.00000 -0.7064 2.8806 0.6787 3.0427 -40.8679 -49.8962 -58.0134 2.2592 2.0899 1.7386 8.7246 -0.3037 -8.4210 2.2592 2.0899 1.7386 -32.0632 15.0644 3.8146 21.2901 -12.4868 -20.8469 -12.7723 4.6256 10.2640 -10.9587 -1126.0741 -457.2139 -227.5049 7.3653 58.3711 58.1958 5.2015 -8.7575 15.2818 -265.5217 -312.0757 -111.4037 11.9128 -9.6271 -15.0099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1096652 RMSD=2.783e-09 Dipole=0.5366379,0.9031869,0.5738044 Quadrupole=-3.182091,2.1642428,1.0178482,-0.8442765,4.836508,-3.9421792 PG=C01 [X(B1F3H10O5)] 0 1.5978702399 -0.2607265552 0.2443753429 0 0.5853909126 2.7051481114 0.1448685445 0 -0.0854688841 2.9655710324 -0.5301849564 0 0.1710219202 -2.4099851225 2.2318707524 0 0.0280978654 -3.2478983299 1.778604599 0 0.1940633452 2.9073780196 1.0008847514 0 -0.4674432992 -1.798383741 1.8270649072 0 0.9782646302 0.2056845201 -0.4013664778 0 0.8737124681 1.1781667929 -0.1428371524 0 -1.3517577423 2.8986520899 -1.706407921 0 -1.3139801013 3.2717713653 -2.5918737452 0 -1.4561894067 1.9377121692 -1.8127261524 0 2.3628411974 -1.125363007 1.3360215406 0 2.9391907002 -0.7724067137 2.0194800464 0 1.6716665386 -1.6761746527 1.7780818969 0 -0.3681323297 -0.5193332848 -0.5590859571 0 -0.0942703964 -1.828129215 -0.8704954711 0 -1.0506236394 -0.4223817169 0.6742007982 0 -1.0706716705 0.1604992923 -1.5568873626