Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF36 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3301,1.971,1.0489;.954,1.1993,1.3324;.5014,2.188,.0466;2.0445,-.4422,.9335;2.6029,.9047,-2.2854;3.4376,1.3136,-2.0351;-2.0053,.9963,1.1732;-.6259,1.6022,1.1172;2.5306,.1161,-1.7077;-2.2947,.9506,2.0912;1.7949,.0371,1.7615;1.1895,-.5607,2.2154;.1941,-2.7824,-.8139;-.3611,-2.4504,-.0954;-.245,-2.4625,-1.609;.7005,2.5132,-1.3745;1.4165,1.9211,-1.7304;-.1025,2.2326,-1.8282;2.3487,-1.2003,-.5506;3.1239,-1.7704,-.5071;1.5773,-1.8054,-.6855;-2.1933,-.2596,.4586;-1.5108,-1.3254,1.1082;-3.5477,-.6017,.3736;-1.6687,-.0973,-.8268; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071898/Gau-15486.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071898/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF36 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 7H2O-BF3/ CONF36 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0321 1.0397 1.0269 1.4973 1.4714 0.9888 1.694 0.9626 0.9803 1.6579 1.5077 0.9636 1.4571 1.7621 0.9643 0.9668 0.963 1.6983 0.9949 0.9641 0.9633 0.9896 1.4226 1.3995 1.3978 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 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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 108.7354 106.0172 107.0077 104.6187 105.8464 104.07 109.2199 116.5011 112.7999 106.1415 105.2833 104.6068 103.7464 102.354 104.0473 108.1404 106.1071 104.9511 105.0394 111.7019 104.6653 112.8758 116.5967 105.7578 111.0954 111.4292 107.603 107.9952 109.0758 109.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 13 3 12 1 2 1 5 13 3 12 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.5211 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 180.5714 175.4381 178.2591 174.8294 178.3964 176.0042 182.6296 178.2569 182.5576 182.6651 181.3693 180.5354 177.7569 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 20 77.0791 -51.7765 -167.8845 63.2599 -21.3212 -131.4596 92.9319 -17.2065 -1.2336 110.9797 -115.4009 -3.1876 -82.4272 165.0257 27.347 -85.2002 70.3735 -51.0063 -175.3112 -39.2474 -160.6272 75.0679 35.8933 159.0427 -86.5788 145.7463 -91.1042 23.2742 70.2916 -169.2356 -49.0425 -57.1981 63.2747 -176.5322 10.3744 -103.6212 127.9312 117.7592 3.7636 -124.684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 792.9369544608 25 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= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 40 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00146 0.00229 0.00296 0.00481 0.00546 0.00602 0.00928 0.01029 0.01151 0.01478 0.01796 0.02097 0.02300 0.02455 0.02702 0.03089 0.03509 0.03599 0.03782 0.04399 0.05057 0.05299 0.05418 0.05817 0.05955 0.06109 0.06492 0.07004 0.07339 0.07826 0.08151 0.08722 0.08895 0.09752 0.09896 0.10442 0.10816 0.11679 0.11767 0.12058 0.12646 0.14122 0.15072 0.16304 0.22070 0.23245 0.24524 0.31258 0.36741 0.37760 0.39794 0.41855 0.43074 0.45554 0.46253 0.49062 0.49513 0.50133 0.50745 0.53366 0.54568 0.54631 0.54794 0.54863 0.55116 0.55670 0.74627 7.59828 -1.19303551e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.93734 1.94783 1.93316 2.91436 2.88914 1.86711 3.28849 1.82413 1.85758 3.28790 2.92855 1.82418 2.73764 3.36280 1.82620 1.84086 1.82499 3.27165 1.86818 1.83580 1.82463 1.86895 2.71725 2.66430 2.68884 1.87251 1.86660 1.81517 1.83845 1.90850 1.77277 1.93793 1.97270 1.95452 1.87535 1.88859 1.83663 1.82864 1.80204 1.90571 1.90712 1.72685 1.84929 1.89176 2.00443 1.83964 2.04356 1.80811 1.85390 1.94234 1.96037 1.89071 1.88281 1.87651 1.90920 3.12692 3.05101 3.05660 3.16594 3.01979 3.08993 3.01986 3.15298 2.97920 3.15339 3.29098 3.01392 3.13251 3.15274 1.19073 -1.02987 3.13737 0.91677 -0.22884 -2.20068 1.70482 -0.26702 -0.34975 1.55769 -2.28613 -0.37868 -1.26648 -3.10243 0.66187 -1.17408 1.24333 -1.08862 -3.11953 -0.73015 -3.06209 1.19018 0.60439 2.93064 -1.30833 2.59878 -1.35815 0.68606 1.02052 3.13362 -1.03885 -1.18408 0.92902 3.03974 0.25167 -1.70472 2.39154 2.17042 0.21403 -1.97289 0.00003 -0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00006 -0.00003 0.00003 -0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00009 -0.00002 -0.00001 0.00009 0.00007 0.00005 0.00006 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00004 -0.00011 0.00024 0.00000 0.00022 -0.00003 -0.00003 0.00080 0.00006 0.00001 -0.00012 0.00008 0.00001 -0.00002 -0.00000 -0.00017 -0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00000 0.00011 0.00015 0.00041 -0.00022 -0.00001 0.00006 0.00010 -0.00008 -0.00024 -0.00001 -0.00002 0.00012 -0.00007 0.00005 0.00009 0.00006 0.00016 0.00001 0.00007 -0.00020 -0.00006 0.00005 0.00002 0.00005 -0.00003 -0.00000 -0.00001 -0.00002 0.00008 -0.00015 -0.00006 -0.00005 0.00004 -0.00011 -0.00017 0.00009 -0.00015 0.00006 -0.00006 -0.00010 -0.00000 0.00015 -0.00005 -0.00022 0.00000 -0.00017 0.00001 0.00019 0.00012 0.00030 -0.00012 -0.00003 -0.00011 -0.00003 -0.00006 -0.00018 0.00013 0.00002 0.00025 0.00023 0.00034 -0.00017 -0.00019 -0.00007 0.00009 -0.00003 0.00008 -0.00026 -0.00037 -0.00026 0.00007 0.00012 0.00009 -0.00005 -0.00001 -0.00003 -0.00028 -0.00041 -0.00016 -0.00032 -0.00045 -0.00020 0.00009 0.00003 0.00008 -0.00025 -0.00009 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00017 -0.00002 0.00006 0.00026 0.00000 0.00002 0.00001 0.00006 0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00007 0.00016 0.00005 -0.00010 -0.00014 0.00015 -0.00005 -0.00007 -0.00006 0.00008 -0.00038 0.00004 0.00003 0.00001 0.00008 -0.00007 -0.00025 0.00003 -0.00008 0.00020 0.00002 -0.00010 -0.00010 0.00003 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00007 0.00033 0.00014 0.00009 -0.00016 0.00014 0.00019 -0.00016 0.00008 0.00012 0.00010 0.00033 0.00004 -0.00022 0.00014 0.00011 0.00028 0.00025 0.00026 0.00036 0.00030 0.00039 -0.00006 -0.00013 -0.00019 -0.00027 0.00005 0.00012 -0.00005 0.00002 0.00007 0.00003 0.00005 0.00003 -0.00001 0.00001 -0.00009 0.00001 -0.00017 -0.00021 -0.00011 -0.00029 -0.00015 -0.00013 -0.00016 -0.00008 -0.00005 -0.00008 0.00043 0.00018 0.00030 0.00050 0.00025 0.00036 0.00010 -0.00002 0.00003 -0.00036 0.00015 -0.00001 0.00021 -0.00001 -0.00004 0.00077 -0.00012 -0.00001 -0.00006 0.00034 0.00001 0.00000 0.00001 -0.00010 -0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00009 0.00016 0.00005 0.00001 0.00002 0.00056 -0.00027 -0.00008 0.00000 0.00018 -0.00046 -0.00020 0.00002 -0.00001 0.00020 -0.00014 -0.00020 0.00012 -0.00003 0.00036 0.00002 -0.00003 -0.00030 -0.00003 -0.00002 0.00002 0.00006 -0.00003 0.00001 -0.00001 -0.00005 0.00014 0.00018 0.00008 0.00004 -0.00013 0.00003 0.00003 -0.00007 -0.00007 0.00018 0.00004 0.00023 0.00004 -0.00007 0.00009 -0.00011 0.00028 0.00008 0.00027 0.00055 0.00041 0.00069 -0.00017 -0.00017 -0.00030 -0.00030 -0.00001 -0.00005 0.00008 0.00004 0.00032 0.00026 0.00039 -0.00013 -0.00019 -0.00006 -0.00000 -0.00002 -0.00009 -0.00046 -0.00048 -0.00056 -0.00008 -0.00001 -0.00006 -0.00013 -0.00006 -0.00011 0.00015 -0.00023 0.00013 0.00019 -0.00020 0.00017 1.93744 1.94782 1.93320 2.91400 2.88928 1.86711 3.28870 1.82411 1.85755 3.28867 2.92843 1.82417 2.73759 3.36314 1.82621 1.84086 1.82500 3.27155 1.86813 1.83581 1.82463 1.86898 2.71725 2.66430 2.68893 1.87267 1.86665 1.81517 1.83847 1.90905 1.77250 1.93785 1.97270 1.95471 1.87489 1.88839 1.83665 1.82863 1.80224 1.90557 1.90692 1.72697 1.84926 1.89212 2.00445 1.83961 2.04326 1.80808 1.85388 1.94236 1.96043 1.89068 1.88282 1.87650 1.90915 3.12706 3.05119 3.05668 3.16598 3.01966 3.08996 3.01989 3.15292 2.97913 3.15357 3.29102 3.01415 3.13255 3.15268 1.19082 -1.02998 3.13765 0.91685 -0.22857 -2.20013 1.70523 -0.26633 -0.34993 1.55753 -2.28644 -0.37898 -1.26649 -3.10249 0.66195 -1.17404 1.24364 -1.08836 -3.11913 -0.73029 -3.06229 1.19012 0.60439 2.93063 -1.30842 2.59832 -1.35863 0.68551 1.02044 3.13360 -1.03892 -1.18421 0.92896 3.03962 0.25182 -1.70496 2.39168 2.17061 0.21383 -1.97272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000028 0.001108 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.746744e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0252 1.0307 1.023 1.5422 1.5289 0.988 1.7402 0.9653 0.983 1.7399 1.5497 0.9653 1.4487 1.7795 0.9664 0.9741 0.9657 1.7313 0.9886 0.9715 0.9656 0.989 1.4379 1.4099 1.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 107.2871 106.9484 104.0014 105.3355 109.3487 101.5723 111.0352 113.0272 111.986 107.4495 108.2082 105.2311 104.7732 103.249 109.1894 109.2697 98.9415 105.9564 108.3896 114.8454 105.4036 117.0873 103.5969 106.2206 111.2879 112.321 108.3298 107.8771 107.5161 109.3891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 5 13 1 1 11 1 5 5 2 3 4 8 9 17 21 2 3 4 8 9 17 11 16 19 7 19 16 19 11 16 19 7 19 16 5 13 3 12 1 2 1 5 13 3 12 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 174.81 175.1302 181.3948 173.0212 177.0398 173.0254 180.6526 170.6955 180.6758 188.5591 172.6851 179.4798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 68.2239 -59.0072 179.7582 52.5271 -13.1118 -126.09 97.6788 -15.2994 -20.0394 89.2492 -130.9857 -21.697 -72.564 -177.7563 37.9222 -67.2701 71.2373 -62.3732 -178.7358 -41.8346 -175.4451 68.1924 34.6293 167.9135 -74.9617 148.8994 -77.8164 39.3084 58.4712 179.543 -59.5218 -67.8428 53.2289 174.1641 14.4194 -97.6735 137.0253 124.3559 12.263 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0243851164 PCM SMD-Coulomb. 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0.000000 1.025195 0.000000 1.030749 1.655747 0.000000 3.009066 2.066028 3.161890 0.000000 4.315485 4.157317 3.502195 3.662387 0.000000 4.557739 4.391770 3.795255 3.943987 0.965286 0.000000 2.566393 3.036476 2.915337 4.495917 5.880714 6.434918 0.000000 1.022984 1.645895 1.618386 3.469918 4.904818 5.293933 1.549721 0.000000 4.131081 3.755402 3.488701 2.854619 0.982991 1.549175 5.669591 4.697359 0.000000 3.089820 3.433031 3.658234 4.868733 6.698642 7.222717 0.965315 2.099380 6.408987 0.000000 2.567301 1.542212 3.029560 0.988033 4.363354 4.566459 4.135495 3.026243 3.665104 4.371630 0.000000 3.012986 2.060027 3.593358 1.552995 5.090259 5.398171 3.979685 3.176575 4.340089 4.049225 0.966384 0.000000 4.922906 4.489092 4.635885 3.518665 4.169462 5.029616 4.796499 4.768443 3.546212 5.335148 4.211842 4.098426 0.000000 4.331022 3.964625 4.162595 3.364723 4.471715 5.310767 3.898584 4.025851 3.887944 4.392706 3.861715 3.640310 0.974139 0.000000 5.152246 4.877810 4.692313 4.122465 3.935870 4.867704 4.967975 4.993196 3.512035 5.623415 4.831538 4.834343 0.965744 1.536682 0.000000 2.549378 3.038612 1.528864 3.944684 2.727617 3.176360 3.712362 2.873237 3.066368 4.618743 4.144810 4.727836 4.481432 4.204892 4.228783 0.000000 3.054777 3.260256 2.076618 3.644284 1.739884 2.252078 4.440958 3.522942 2.163250 5.321205 4.048578 4.712328 4.177311 4.109124 3.911224 0.988597 0.000000 2.803959 3.259702 1.934647 4.074698 3.143911 3.795498 3.242945 2.796103 3.354393 4.192177 4.311430 4.722295 3.916100 3.563226 3.593502 0.971465 1.564960 0.000000 4.169931 3.448009 3.909224 1.740195 2.752759 3.216890 5.425011 4.584590 1.779519 5.970064 2.725911 3.138222 2.715592 3.054763 3.163143 4.037263 3.400092 4.081938 0.000000 5.041976 4.246326 4.833907 2.317876 3.347071 3.687969 6.308291 5.477324 2.379863 6.795832 3.274189 3.610495 3.185004 3.673211 3.692374 4.965709 4.269539 5.028994 0.965550 0.000000 4.337409 3.701355 4.053391 2.218265 3.097278 3.774633 5.110903 4.541143 2.229870 5.666192 3.128878 3.312677 1.731284 2.172403 2.242574 4.062362 3.520323 3.871126 0.989006 1.563303 0.000000 3.358599 3.585919 3.417597 4.445200 5.589555 6.311965 1.448698 2.501353 5.320976 2.019322 4.367944 4.128010 3.696593 2.780766 3.801932 3.786249 4.338402 3.036504 4.975127 5.823655 4.424642 0.000000 3.553955 3.355760 3.725756 3.590821 5.395944 6.124851 2.383036 2.910556 4.891200 2.670302 3.611970 3.185735 2.778053 1.809341 3.217363 4.239348 4.519407 3.590925 4.102820 4.830853 3.491973 1.437909 0.000000 4.695689 4.951063 4.774630 5.741723 6.834339 7.609018 2.374441 3.763698 6.584520 2.570257 5.660364 5.290437 4.447324 3.557062 4.485978 5.018809 5.596654 4.184345 6.184385 6.976852 5.516722 1.409887 2.302178 0.000000 3.450083 3.793032 3.075331 4.536596 4.667892 5.451088 2.328049 2.857656 4.590001 3.182400 4.681427 4.697547 3.412544 2.736220 3.178737 2.853644 3.371954 1.937127 4.671136 5.570738 4.114681 1.422875 2.307319 2.311780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.099,-2.1381,.8178;-.5893,-1.5031,1.456;-.5014,-1.9998,-.121;-1.8306,.1063,1.8272;-3.2522,-.3425,-1.5181;-3.9543,-.9734,-1.3159;2.2417,-1.1677,.4104;.8594,-1.7913,.7299;-3.1468,.1986,-.7042;2.8185,-1.1889,1.1842;-1.3301,-.5291,2.3947;-.6707,.0068,2.8551;-.6003,2.6319,-.2915;.1661,2.1071,.002;-.5991,2.5526,-1.2539;-.8624,-1.6564,-1.5664;-1.7274,-1.1779,-1.5818;-.1822,-.9839,-1.7362;-2.6502,1.1586,.7095;-3.3168,1.7327,1.1072;-1.9495,1.7567,.3498;2.146,.1611,-.1586;1.4514,1.0584,.7245;3.4117,.7181,-.4338;1.394,.0788,-1.3637; 0.8337919 0.4689130 0.4387636 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= 335 335 335 335 335 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -3.23144564e+00 7.57665365e-01 1.48050570e+00 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000925713 0.000851693 0.000095155 -0.001418107 0.002134866 -0.000856136 -0.000384097 -0.000553779 0.002803366 0.000560815 -0.000480019 -0.001551282 -0.000843760 0.000427145 -0.002457197 0.003276197 0.001566998 -0.000111413 -0.000525320 0.002373821 0.000929638 0.000417466 -0.000161329 -0.000104592 -0.000383218 -0.002831860 0.002064576 -0.001212129 -0.000808668 0.001057686 0.001878853 0.000057698 0.001483336 -0.001245175 -0.001564839 0.002275734 0.002061031 -0.001832855 0.000273024 -0.003635467 0.002303917 0.003671598 -0.001655077 0.000398484 -0.003329134 0.000757015 0.001683780 -0.001508303 0.000069729 0.000097608 -0.000330406 -0.002514331 0.000043372 -0.001343851 0.000187456 0.001090258 -0.000511715 0.002406270 -0.001362938 -0.000105810 -0.000031386 -0.000551599 -0.000114907 0.002031029 0.005979847 0.004289127 0.005234684 -0.006514576 0.002027019 -0.010272775 -0.003062051 -0.000082869 0.004314585 0.000715025 -0.008562643 0.010272775 0.002567793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074413815845 -860.074416160908 -0.000002345063 -860.074416168705 -0.000000007797 -860.074416187447 -0.000000018743 -860.074416187850 -0.000000000402 -860.074416187875 -0.000000000026 -860.074416188 6 8.572761962311e+02 -3.637575413660e+03 1.121174095260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT17222.700S Tue Apr 25 13:20:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.775022 0.511948 0.524799 0.452476 -0.746176 0.318018 -0.834124 0.539503 0.434764 0.327623 -0.721820 0.318740 -0.620755 0.323724 0.299323 -0.733992 0.468943 0.314374 -0.809002 0.338020 0.478597 0.943236 -0.467028 -0.429185 -0.456981 -0.00000 -24.64507 -24.64393 -24.63837 -19.17338 -19.13640 -19.13458 -19.13278 -19.13067 -19.12629 -19.12552 -6.85517 -1.19690 -1.15450 -1.15114 -1.07876 -1.03263 -1.02451 -1.02075 -1.01378 -1.00885 -1.00543 -0.57747 -0.57514 -0.56568 -0.54700 -0.54296 -0.54101 -0.54069 -0.53219 -0.52348 -0.49924 -0.49464 -0.44106 -0.43544 -0.42998 -0.42290 -0.41482 -0.41172 -0.40425 -0.39812 -0.38907 -0.38624 -0.38244 -0.36956 -0.36182 -0.33711 -0.33575 -0.33156 -0.33050 -0.32596 -0.32477 -0.00644 0.01780 0.02699 0.03250 0.05377 0.06714 0.07070 0.10053 0.10254 0.11011 0.11508 0.12341 0.13321 0.13920 0.14386 0.15688 0.16012 0.16424 0.16852 0.17408 0.18319 0.18789 0.19437 0.20036 0.20982 0.21244 0.21773 0.22038 0.22809 0.23662 0.24486 0.24750 0.25536 0.26218 0.26662 0.27024 0.27543 0.27713 0.28397 0.28801 0.29387 0.29936 0.30697 0.30892 0.31101 0.31430 0.32543 0.33603 0.34354 0.34475 0.36851 0.37348 0.39346 0.39974 0.41453 0.42182 0.44902 0.46621 0.47822 0.48497 0.49836 0.51284 0.51997 0.52639 0.53109 0.55252 0.55349 0.56372 0.57379 0.57888 0.59730 0.61269 0.62092 0.63120 0.63897 0.65848 0.67585 0.67971 0.69614 0.76580 0.93645 0.95672 0.96578 0.97238 0.97878 0.98343 0.98829 0.99994 1.00708 1.02110 1.02853 1.03243 1.04575 1.05911 1.07031 1.07558 1.09139 1.10057 1.11746 1.11960 1.13930 1.15260 1.19329 1.20246 1.22070 1.23538 1.25806 1.26795 1.28044 1.29693 1.31068 1.32485 1.32787 1.33770 1.35522 1.36291 1.36985 1.37009 1.38902 1.39765 1.41191 1.41328 1.42467 1.43366 1.44188 1.46875 1.47255 1.48977 1.50740 1.51816 1.52859 1.54361 1.56227 1.58599 1.59193 1.60557 1.61439 1.62289 1.64640 1.66149 1.68222 1.71177 1.74055 1.74851 1.75874 1.78469 1.81271 1.83242 1.86638 1.98707 2.00618 2.02951 2.03023 2.03176 2.04304 2.05558 2.09164 2.18359 2.19021 2.21355 2.26298 2.28703 2.29143 2.31525 2.34407 2.38892 2.42062 2.42780 2.45173 2.47968 2.58005 2.60875 2.61829 2.64666 2.64994 2.71573 2.72451 2.73378 2.75049 2.77370 2.79635 2.83860 2.87330 2.90060 3.07932 3.08363 3.09292 3.10613 3.11385 3.12561 3.13101 3.14023 3.15153 3.17203 3.17290 3.19192 3.21407 3.27828 3.29153 3.29547 3.31214 3.32256 3.33264 3.34286 3.49306 3.50350 3.66817 3.68522 3.69988 3.72999 3.73936 3.78399 3.79802 3.80754 3.82422 3.84331 3.85400 3.85420 3.87233 3.88238 3.88383 3.90448 3.91756 3.92152 3.92907 3.94439 3.95190 3.96985 4.09286 4.21899 4.23453 4.36021 4.64858 4.66261 4.97458 4.98364 5.01052 5.02217 5.04667 5.06213 5.17664 5.29081 5.36778 5.39050 5.40685 5.41847 5.47054 5.55188 5.63975 5.64818 5.66427 5.66943 5.67726 5.72987 5.74060 6.30149 6.32631 6.36414 6.40434 6.43353 6.44886 6.50646 6.61121 6.64526 14.54343 49.87390 49.88635 49.90387 49.91751 49.93019 49.94260 49.96255 66.83664 66.84390 66.85993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.719961 0.516576 0.475407 0.421170 -0.742969 0.322407 -0.808817 0.534160 0.408750 0.333676 -0.697066 0.311945 -0.665167 0.333667 0.308953 -0.722196 0.448749 0.317311 -0.759321 0.343017 0.443937 0.966617 -0.450886 -0.428754 -0.491208 -0.00000 -3.24369580e+00 4.98199497e-02 2.00597190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2447 0.1266 5.0987 9.6947 -67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150 3.1252 -5.0240 1.8989 -9.9979 4.5751 -2.1150 -122.3688 7.2742 25.6407 -17.7236 -16.2444 38.9334 19.8471 21.9927 -0.4006 -21.1983 -1600.4779 -942.0073 -638.2855 -55.6492 33.7127 -14.1234 -22.9051 3.6480 1.4126 -366.7371 -425.9481 -238.9914 50.1578 -0.2914 -40.7716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0744162 7.276E-9 1.968E-5 -0.5655579,-4.1717812,4.7373391,-6.0913981,-4.2297346,2.2109612 C01 [X(B1F3H14O7)] 3.6774623 -0.4977052 0.8812084 0.000011225 0.000027051 -0.000012817 0.000038072 -0.000055376 0.000015450 -0.000013350 -0.000004410 -0.000006432 -0.000010908 0.000027171 -0.000012757 -0.000012843 0.000020326 0.000000711 0.000018737 -0.000000001 0.000019081 -0.000003586 -0.000006454 0.000026649 -0.000047342 -0.000022535 0.000000178 0.000005195 0.000021643 -0.000005711 -0.000001852 -0.000005344 -0.000018392 -0.000005498 0.000005747 0.000022596 -0.000009188 0.000001749 -0.000001903 0.000006505 0.000008747 0.000017133 0.000000235 0.000003432 0.000005765 0.000015708 0.000002996 -0.000007025 -0.000036494 0.000037012 0.000002130 0.000014668 -0.000017569 0.000014944 0.000007590 -0.000006974 -0.000009115 0.000018075 0.000032108 0.000042494 0.000001169 -0.000006401 -0.000002275 0.000005331 -0.000005447 -0.000013462 -0.000040505 -0.000030502 0.000015185 -0.000000135 -0.000026765 -0.000032226 0.000036572 0.000000340 -0.000024511 0.000002619 -0.000000543 -0.000035692 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF36 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; Optimization 7H2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-BF3/water/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0252 1.0307 1.023 1.5422 1.5289 0.988 1.7402 0.9653 0.983 1.7399 1.5497 0.9653 1.4487 1.7795 0.9664 0.9741 0.9657 1.7313 0.9886 0.9715 0.9656 0.989 1.4379 1.4099 1.4229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 107.2871 106.9484 104.0014 105.3355 109.3487 101.5723 111.0352 113.0272 111.986 107.4495 108.2082 105.2311 104.7732 103.249 109.1894 109.2697 98.9415 105.9564 108.3896 114.8454 105.4036 117.0873 103.5969 106.2206 111.2879 112.321 108.3298 107.8771 107.5161 109.3891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 13 3 12 1 2 1 5 13 3 12 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.1594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.81 175.1302 181.3948 173.0212 177.0398 173.0254 180.6526 170.6955 180.6758 188.5591 172.6851 179.4798 180.6389 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 20 68.2239 -59.0072 179.7582 52.5271 -13.1118 -126.09 97.6788 -15.2994 -20.0394 89.2492 -130.9857 -21.697 -72.564 -177.7563 37.9222 -67.2701 71.2373 -62.3732 -178.7358 -41.8346 -175.4451 68.1924 34.6293 167.9135 -74.9617 148.8994 -77.8164 39.3084 58.4712 179.543 -59.5218 -67.8428 53.2289 174.1641 14.4194 -97.6735 137.0253 124.3559 12.263 -113.0381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00103 0.00144 0.00201 0.00211 0.00308 0.00382 0.00457 0.00495 0.00617 0.00703 0.00768 0.00926 0.01017 0.01048 0.01242 0.01328 0.01370 0.01433 0.01569 0.01629 0.01845 0.01915 0.01942 0.02081 0.02178 0.02354 0.02824 0.02862 0.02944 0.03062 0.03285 0.03576 0.03896 0.04335 0.05323 0.05915 0.06183 0.06572 0.06920 0.07049 0.07733 0.08081 0.09189 0.10803 0.15244 0.16235 0.19012 0.20778 0.25830 0.26505 0.31359 0.33674 0.35463 0.36050 0.38063 0.42943 0.43845 0.44724 0.45680 0.47756 0.48315 0.49598 0.52282 0.52560 0.52588 0.52608 0.52740 1.35944 Angle between quadratic step and forces= 76.44 degrees. 1 2 3 0.00264633 0.00000375 0.00000000 0.00000266 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.93734 1.94783 1.93316 2.91436 2.88914 1.86711 3.28849 1.82413 1.85758 3.28790 2.92855 1.82418 2.73764 3.36280 1.82620 1.84086 1.82499 3.27165 1.86818 1.83580 1.82463 1.86895 2.71725 2.66430 2.68884 1.87251 1.86660 1.81517 1.83845 1.90850 1.77277 1.93793 1.97270 1.95452 1.87535 1.88859 1.83663 1.82864 1.80204 1.90571 1.90712 1.72685 1.84929 1.89176 2.00443 1.83964 2.04356 1.80811 1.85390 1.94234 1.96037 1.89071 1.88281 1.87651 1.90920 3.12692 3.05101 3.05660 3.16594 3.01979 3.08993 3.01986 3.15298 2.97920 3.15339 3.29098 3.01392 3.13251 3.15274 1.19073 -1.02987 3.13737 0.91677 -0.22884 -2.20068 1.70482 -0.26702 -0.34975 1.55769 -2.28613 -0.37868 -1.26648 -3.10243 0.66187 -1.17408 1.24333 -1.08862 -3.11953 -0.73015 -3.06209 1.19018 0.60439 2.93064 -1.30833 2.59878 -1.35815 0.68606 1.02052 3.13362 -1.03885 -1.18408 0.92902 3.03974 0.25167 -1.70472 2.39154 2.17042 0.21403 -1.97289 0.00003 -0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00006 -0.00003 0.00003 -0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00009 -0.00002 -0.00001 0.00009 0.00007 0.00005 0.00006 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00026 0.00024 -0.00189 0.00093 0.00010 -0.00131 0.00001 -0.00006 0.00018 -0.00111 -0.00004 0.00001 0.00092 0.00001 0.00005 0.00000 -0.00090 0.00001 -0.00002 0.00002 0.00011 0.00009 -0.00019 0.00008 0.00076 0.00020 0.00007 -0.00024 0.00152 -0.00005 0.00035 0.00084 0.00012 -0.00152 -0.00037 0.00003 0.00003 0.00232 -0.00043 -0.00089 -0.00008 -0.00013 0.00200 0.00071 -0.00127 -0.00032 -0.00142 -0.00022 -0.00005 0.00003 0.00005 -0.00003 0.00005 -0.00006 0.00107 0.00078 -0.00021 0.00079 -0.00036 0.00036 0.00048 -0.00019 -0.00016 0.00080 -0.00081 0.00081 0.00024 -0.00012 -0.00132 -0.00262 -0.00016 -0.00146 0.00104 0.00183 0.00174 0.00253 0.00107 0.00080 0.00048 0.00020 -0.00258 -0.00212 -0.00230 -0.00184 0.00297 0.00033 0.00167 0.00146 -0.00117 0.00017 -0.00173 0.00059 -0.00029 -0.00306 -0.00073 -0.00161 0.00274 0.00269 0.00267 0.00148 0.00144 0.00142 0.00117 -0.00025 0.00115 0.00216 0.00074 0.00214 0.00047 -0.00026 0.00024 -0.00189 0.00093 0.00010 -0.00131 0.00001 -0.00006 0.00018 -0.00111 -0.00004 0.00001 0.00092 0.00001 0.00005 0.00000 -0.00090 0.00001 -0.00002 0.00002 0.00011 0.00009 -0.00019 0.00008 0.00076 0.00020 0.00007 -0.00024 0.00152 -0.00005 0.00035 0.00084 0.00012 -0.00152 -0.00037 0.00003 0.00003 0.00232 -0.00043 -0.00089 -0.00008 -0.00013 0.00200 0.00071 -0.00127 -0.00032 -0.00142 -0.00022 -0.00005 0.00003 0.00005 -0.00003 0.00005 -0.00006 0.00107 0.00078 -0.00021 0.00079 -0.00036 0.00036 0.00048 -0.00019 -0.00016 0.00080 -0.00081 0.00081 0.00024 -0.00012 -0.00132 -0.00262 -0.00016 -0.00146 0.00104 0.00183 0.00174 0.00253 0.00107 0.00080 0.00048 0.00020 -0.00258 -0.00212 -0.00230 -0.00184 0.00297 0.00033 0.00167 0.00146 -0.00117 0.00017 -0.00173 0.00059 -0.00029 -0.00306 -0.00073 -0.00161 0.00274 0.00269 0.00267 0.00148 0.00144 0.00142 0.00117 -0.00025 0.00115 0.00216 0.00074 0.00214 1.93781 1.94758 1.93340 2.91247 2.89007 1.86721 3.28718 1.82414 1.85753 3.28808 2.92743 1.82414 2.73765 3.36373 1.82621 1.84091 1.82500 3.27075 1.86819 1.83579 1.82465 1.86906 2.71734 2.66411 2.68892 1.87327 1.86680 1.81523 1.83821 1.91002 1.77272 1.93828 1.97354 1.95464 1.87383 1.88822 1.83666 1.82867 1.80435 1.90529 1.90623 1.72677 1.84916 1.89376 2.00514 1.83837 2.04324 1.80669 1.85368 1.94229 1.96041 1.89077 1.88278 1.87656 1.90914 3.12800 3.05179 3.05639 3.16672 3.01943 3.09028 3.02034 3.15279 2.97904 3.15419 3.29017 3.01473 3.13275 3.15263 1.18941 -1.03249 3.13722 0.91531 -0.22781 -2.19886 1.70656 -0.26450 -0.34868 1.55849 -2.28565 -0.37848 -1.26906 -3.10456 0.65957 -1.17592 1.24629 -1.08829 -3.11785 -0.72869 -3.06327 1.19035 0.60266 2.93124 -1.30862 2.59573 -1.35888 0.68445 1.02326 3.13631 -1.03618 -1.18260 0.93046 3.04115 0.25284 -1.70498 2.39270 2.17258 0.21477 -1.97074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000028 0.011211 0.002646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.318997e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.0644265861 25 25 25 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) -0.0249852570 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025195 0.000000 1.030749 1.655747 0.000000 3.009066 2.066028 3.161890 0.000000 4.315485 4.157317 3.502195 3.662387 0.000000 4.557739 4.391770 3.795255 3.943987 0.965286 0.000000 2.566393 3.036476 2.915337 4.495917 5.880714 6.434918 0.000000 1.022984 1.645895 1.618386 3.469918 4.904818 5.293933 1.549721 0.000000 4.131081 3.755402 3.488701 2.854619 0.982991 1.549175 5.669591 4.697359 0.000000 3.089820 3.433031 3.658234 4.868733 6.698642 7.222717 0.965315 2.099380 6.408987 0.000000 2.567301 1.542212 3.029560 0.988033 4.363354 4.566459 4.135495 3.026243 3.665104 4.371630 0.000000 3.012986 2.060027 3.593358 1.552995 5.090259 5.398171 3.979685 3.176575 4.340089 4.049225 0.966384 0.000000 4.922906 4.489092 4.635885 3.518665 4.169462 5.029616 4.796499 4.768443 3.546212 5.335148 4.211842 4.098426 0.000000 4.331022 3.964625 4.162595 3.364723 4.471715 5.310767 3.898584 4.025851 3.887944 4.392706 3.861715 3.640310 0.974139 0.000000 5.152246 4.877810 4.692313 4.122465 3.935870 4.867704 4.967975 4.993196 3.512035 5.623415 4.831538 4.834343 0.965744 1.536682 0.000000 2.549378 3.038612 1.528864 3.944684 2.727617 3.176360 3.712362 2.873237 3.066368 4.618743 4.144810 4.727836 4.481432 4.204892 4.228783 0.000000 3.054777 3.260256 2.076618 3.644284 1.739884 2.252078 4.440958 3.522942 2.163250 5.321205 4.048578 4.712328 4.177311 4.109124 3.911224 0.988597 0.000000 2.803959 3.259702 1.934647 4.074698 3.143911 3.795498 3.242945 2.796103 3.354393 4.192177 4.311430 4.722295 3.916100 3.563226 3.593502 0.971465 1.564960 0.000000 4.169931 3.448009 3.909224 1.740195 2.752759 3.216890 5.425011 4.584590 1.779519 5.970064 2.725911 3.138222 2.715592 3.054763 3.163143 4.037263 3.400092 4.081938 0.000000 5.041976 4.246326 4.833907 2.317876 3.347071 3.687969 6.308291 5.477324 2.379863 6.795832 3.274189 3.610495 3.185004 3.673211 3.692374 4.965709 4.269539 5.028994 0.965550 0.000000 4.337409 3.701355 4.053391 2.218265 3.097278 3.774633 5.110903 4.541143 2.229870 5.666192 3.128878 3.312677 1.731284 2.172403 2.242574 4.062362 3.520323 3.871126 0.989006 1.563303 0.000000 3.358599 3.585919 3.417597 4.445200 5.589555 6.311965 1.448698 2.501353 5.320976 2.019322 4.367944 4.128010 3.696593 2.780766 3.801932 3.786249 4.338402 3.036504 4.975127 5.823655 4.424642 0.000000 3.553955 3.355760 3.725756 3.590821 5.395944 6.124851 2.383036 2.910556 4.891200 2.670302 3.611970 3.185735 2.778053 1.809341 3.217363 4.239348 4.519407 3.590925 4.102820 4.830853 3.491973 1.437909 0.000000 4.695689 4.951063 4.774630 5.741723 6.834339 7.609018 2.374441 3.763698 6.584520 2.570257 5.660364 5.290437 4.447324 3.557062 4.485978 5.018809 5.596654 4.184345 6.184385 6.976852 5.516722 1.409887 2.302178 0.000000 3.450083 3.793032 3.075331 4.536596 4.667892 5.451088 2.328049 2.857656 4.590001 3.182400 4.681427 4.697547 3.412544 2.736220 3.178737 2.853644 3.371954 1.937127 4.671136 5.570738 4.114681 1.422875 2.307319 2.311780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.099,-2.1381,.8178;-.5893,-1.5031,1.456;-.5014,-1.9998,-.121;-1.8306,.1063,1.8272;-3.2522,-.3425,-1.5181;-3.9543,-.9734,-1.3159;2.2417,-1.1677,.4104;.8594,-1.7913,.7299;-3.1468,.1986,-.7042;2.8185,-1.1889,1.1842;-1.3301,-.5291,2.3947;-.6707,.0068,2.8551;-.6003,2.6319,-.2915;.1661,2.1071,.002;-.5991,2.5526,-1.2539;-.8624,-1.6564,-1.5664;-1.7274,-1.1779,-1.5818;-.1822,-.9839,-1.7362;-2.6502,1.1586,.7095;-3.3168,1.7327,1.1072;-1.9495,1.7567,.3498;2.146,.1611,-.1586;1.4514,1.0584,.7245;3.4117,.7181,-.4338;1.394,.0788,-1.3637; 0.8337919 0.4689130 0.4387636 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= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074416187848 -860.074416188 1 8.572762032639e+02 -3.637575423166e+03 1.121174097733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D+01 1.32D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D+00 2.05D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.69D-02 2.02D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.51D-05 8.76D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D-07 4.50D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D-10 1.22D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-13 3.46D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.907 -0.695 89.685 1.322 0.299 93.299 92.115 0.019 84.158 1.536 0.458 88.174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4198.400S Tue Apr 25 13:29:24 2023 -24.64507 -24.64393 -24.63837 -19.17338 -19.13640 -19.13458 -19.13278 -19.13067 -19.12629 -19.12552 -6.85517 -1.19690 -1.15450 -1.15114 -1.07876 -1.03263 -1.02451 -1.02075 -1.01378 -1.00885 -1.00543 -0.57747 -0.57514 -0.56568 -0.54700 -0.54296 -0.54101 -0.54069 -0.53219 -0.52348 -0.49924 -0.49464 -0.44106 -0.43544 -0.42998 -0.42290 -0.41482 -0.41172 -0.40425 -0.39812 -0.38907 -0.38624 -0.38244 -0.36956 -0.36182 -0.33711 -0.33575 -0.33156 -0.33050 -0.32596 -0.32477 -0.00644 0.01780 0.02699 0.03250 0.05377 0.06714 0.07070 0.10053 0.10254 0.11011 0.11508 0.12341 0.13321 0.13920 0.14386 0.15688 0.16012 0.16424 0.16852 0.17408 0.18319 0.18789 0.19437 0.20036 0.20982 0.21244 0.21773 0.22038 0.22809 0.23662 0.24486 0.24750 0.25536 0.26218 0.26662 0.27024 0.27543 0.27713 0.28397 0.28801 0.29387 0.29936 0.30697 0.30892 0.31101 0.31430 0.32543 0.33602 0.34354 0.34475 0.36851 0.37348 0.39346 0.39974 0.41453 0.42182 0.44902 0.46621 0.47822 0.48497 0.49836 0.51284 0.51997 0.52639 0.53109 0.55252 0.55349 0.56372 0.57379 0.57888 0.59730 0.61269 0.62092 0.63120 0.63897 0.65848 0.67585 0.67971 0.69614 0.76580 0.93645 0.95672 0.96578 0.97238 0.97878 0.98343 0.98829 0.99994 1.00708 1.02110 1.02853 1.03243 1.04575 1.05911 1.07031 1.07558 1.09139 1.10057 1.11746 1.11960 1.13930 1.15260 1.19329 1.20246 1.22070 1.23538 1.25806 1.26795 1.28044 1.29693 1.31068 1.32485 1.32787 1.33770 1.35522 1.36291 1.36985 1.37009 1.38902 1.39765 1.41191 1.41328 1.42467 1.43366 1.44188 1.46875 1.47255 1.48977 1.50740 1.51816 1.52859 1.54361 1.56227 1.58599 1.59193 1.60557 1.61439 1.62289 1.64640 1.66149 1.68222 1.71177 1.74055 1.74851 1.75874 1.78469 1.81271 1.83242 1.86638 1.98707 2.00618 2.02951 2.03023 2.03176 2.04304 2.05558 2.09164 2.18359 2.19021 2.21355 2.26298 2.28703 2.29143 2.31525 2.34407 2.38892 2.42062 2.42780 2.45173 2.47968 2.58005 2.60875 2.61829 2.64666 2.64994 2.71573 2.72451 2.73378 2.75049 2.77370 2.79635 2.83860 2.87330 2.90060 3.07932 3.08363 3.09292 3.10613 3.11385 3.12561 3.13101 3.14023 3.15153 3.17203 3.17290 3.19192 3.21407 3.27828 3.29153 3.29547 3.31214 3.32256 3.33264 3.34286 3.49306 3.50350 3.66817 3.68522 3.69988 3.72999 3.73936 3.78399 3.79802 3.80754 3.82422 3.84331 3.85400 3.85420 3.87233 3.88238 3.88383 3.90448 3.91756 3.92152 3.92907 3.94439 3.95190 3.96985 4.09286 4.21899 4.23453 4.36021 4.64858 4.66261 4.97458 4.98364 5.01052 5.02217 5.04667 5.06213 5.17664 5.29081 5.36778 5.39050 5.40685 5.41847 5.47054 5.55188 5.63975 5.64818 5.66427 5.66943 5.67726 5.72987 5.74060 6.30149 6.32631 6.36414 6.40434 6.43353 6.44886 6.50646 6.61121 6.64526 14.54343 49.87390 49.88635 49.90387 49.91751 49.93019 49.94260 49.96255 66.83664 66.84390 66.85993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.719961 0.516576 0.475407 0.421170 -0.742969 0.322407 -0.808817 0.534160 0.408750 0.333676 -0.697066 0.311946 -0.665167 0.333667 0.308953 -0.722196 0.448749 0.317311 -0.759321 0.343017 0.443937 0.966617 -0.450885 -0.428754 -0.491208 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.806182 -0.011812 -0.475141 0.036050 -0.022547 0.043863 0.027633 0.966617 -0.450885 -0.428754 -0.491208 0.00000 -3.24369589e+00 4.98203136e-02 2.00597201e+00 9.79073101e+01 -6.94884738e-01 8.96845209e+01 1.32228244e+00 2.98786302e-01 9.32994382e+01 -13.7802 -4.9857 -0.0012 -0.0007 0.0007 13.1251 35.1274 37.7483 41.2740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3333 37.5999 41.0472 49.1494 54.0641 66.9352 79.4074 91.8437 117.3428 129.0292 163.4166 196.5656 204.6013 225.1117 243.7250 254.7627 276.0495 289.2685 301.6422 317.2419 321.3093 324.6756 342.1234 359.0804 366.6701 408.5003 418.8346 454.1025 485.7705 497.7968 509.7090 510.4393 527.7675 586.6430 615.1493 688.5717 739.3278 774.5641 835.9209 855.3077 873.5019 887.1348 929.0964 964.4965 994.9046 1021.9475 1141.0102 1365.6712 1595.8445 1612.3038 1622.3804 1638.7622 1640.5953 1733.7517 1781.0994 2496.0837 2600.9046 2800.3555 3289.3770 3317.7109 3354.9813 3454.2091 3642.1177 3708.2410 3813.2030 3824.6176 3825.7720 3827.1286 3829.2041 6.7875 7.9456 6.1741 6.9408 6.7655 5.2413 6.3294 7.1732 6.4282 6.4046 6.0096 5.8830 5.2877 4.2681 4.9633 4.8164 1.1505 1.1212 3.9232 3.3725 2.5447 1.4618 1.4038 1.1617 2.5733 2.0261 1.0434 1.0941 4.5624 2.1916 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0744162 1.434E-9 1.968E-5 0.1854014 0.2060068 -859.8684093 -859.8674652 -859.9386355 -0.5655593,-4.1717806,4.7373399,-6.0913985,-4.2297349,2.2109613 C01 [X(B1F3H14O7)] 3.6774624 -0.4977055 0.8812084 -1.3793648 0.0822042 -0.0220824 0.1136508 -0.9520004 0.2277605 -0.0244943 0.2283784 -1.3168199 0.8398524 -0.5459434 0.2668611 -0.5696693 1.0530761 -0.2822501 0.2725075 -0.2789821 0.5036988 0.3449266 0.0239522 -0.0514163 0.0262891 0.4007157 -0.0732168 -0.0546242 -0.0831857 1.6631411 0.4704309 -0.1180329 -0.1739296 -0.0959599 0.4903959 0.280848 -0.1686176 0.3004653 0.9140745 -0.8988957 0.1712189 0.2049637 0.1302949 -1.0433758 0.0846872 0.2149188 0.1034176 -0.9423667 0.3130636 -0.0476056 -0.0447825 -0.0045462 0.3903015 0.0166144 -0.0778215 -0.007061 0.3922522 -1.2712937 -0.1626691 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0.000000726 0.000018724 -0.000000014 0.000019076 -0.000003586 -0.000006414 0.000026644 -0.000047321 -0.000022535 0.000000174 0.000005195 0.000021653 -0.000005719 -0.000001859 -0.000005346 -0.000018358 -0.000005474 0.000005786 0.000022614 -0.000009215 0.000001726 -0.000001886 0.000006503 0.000008760 0.000017140 0.000000241 0.000003421 0.000005754 0.000015709 0.000002996 -0.000007021 -0.000036506 0.000037053 0.000002130 0.000014703 -0.000017590 0.000014932 0.000007569 -0.000006994 -0.000009111 0.000018077 0.000032126 0.000042500 0.000001180 -0.000006410 -0.000002271 0.000005311 -0.000005454 -0.000013465 -0.000040478 -0.000030520 0.000015156 -0.000000128 -0.000026775 -0.000032217 0.000036535 0.000000328 -0.000024507 0.000002625 -0.000000539 -0.000035703 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 799.0644265861 25 25 25 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) -0.0249852570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025195 0.000000 1.030749 1.655747 0.000000 3.009066 2.066028 3.161890 0.000000 4.315485 4.157317 3.502195 3.662387 0.000000 4.557739 4.391770 3.795255 3.943987 0.965286 0.000000 2.566393 3.036476 2.915337 4.495917 5.880714 6.434918 0.000000 1.022984 1.645895 1.618386 3.469918 4.904818 5.293933 1.549721 0.000000 4.131081 3.755402 3.488701 2.854619 0.982991 1.549175 5.669591 4.697359 0.000000 3.089820 3.433031 3.658234 4.868733 6.698642 7.222717 0.965315 2.099380 6.408987 0.000000 2.567301 1.542212 3.029560 0.988033 4.363354 4.566459 4.135495 3.026243 3.665104 4.371630 0.000000 3.012986 2.060027 3.593358 1.552995 5.090259 5.398171 3.979685 3.176575 4.340089 4.049225 0.966384 0.000000 4.922906 4.489092 4.635885 3.518665 4.169462 5.029616 4.796499 4.768443 3.546212 5.335148 4.211842 4.098426 0.000000 4.331022 3.964625 4.162595 3.364723 4.471715 5.310767 3.898584 4.025851 3.887944 4.392706 3.861715 3.640310 0.974139 0.000000 5.152246 4.877810 4.692313 4.122465 3.935870 4.867704 4.967975 4.993196 3.512035 5.623415 4.831538 4.834343 0.965744 1.536682 0.000000 2.549378 3.038612 1.528864 3.944684 2.727617 3.176360 3.712362 2.873237 3.066368 4.618743 4.144810 4.727836 4.481432 4.204892 4.228783 0.000000 3.054777 3.260256 2.076618 3.644284 1.739884 2.252078 4.440958 3.522942 2.163250 5.321205 4.048578 4.712328 4.177311 4.109124 3.911224 0.988597 0.000000 2.803959 3.259702 1.934647 4.074698 3.143911 3.795498 3.242945 2.796103 3.354393 4.192177 4.311430 4.722295 3.916100 3.563226 3.593502 0.971465 1.564960 0.000000 4.169931 3.448009 3.909224 1.740195 2.752759 3.216890 5.425011 4.584590 1.779519 5.970064 2.725911 3.138222 2.715592 3.054763 3.163143 4.037263 3.400092 4.081938 0.000000 5.041976 4.246326 4.833907 2.317876 3.347071 3.687969 6.308291 5.477324 2.379863 6.795832 3.274189 3.610495 3.185004 3.673211 3.692374 4.965709 4.269539 5.028994 0.965550 0.000000 4.337409 3.701355 4.053391 2.218265 3.097278 3.774633 5.110903 4.541143 2.229870 5.666192 3.128878 3.312677 1.731284 2.172403 2.242574 4.062362 3.520323 3.871126 0.989006 1.563303 0.000000 3.358599 3.585919 3.417597 4.445200 5.589555 6.311965 1.448698 2.501353 5.320976 2.019322 4.367944 4.128010 3.696593 2.780766 3.801932 3.786249 4.338402 3.036504 4.975127 5.823655 4.424642 0.000000 3.553955 3.355760 3.725756 3.590821 5.395944 6.124851 2.383036 2.910556 4.891200 2.670302 3.611970 3.185735 2.778053 1.809341 3.217363 4.239348 4.519407 3.590925 4.102820 4.830853 3.491973 1.437909 0.000000 4.695689 4.951063 4.774630 5.741723 6.834339 7.609018 2.374441 3.763698 6.584520 2.570257 5.660364 5.290437 4.447324 3.557062 4.485978 5.018809 5.596654 4.184345 6.184385 6.976852 5.516722 1.409887 2.302178 0.000000 3.450083 3.793032 3.075331 4.536596 4.667892 5.451088 2.328049 2.857656 4.590001 3.182400 4.681427 4.697547 3.412544 2.736220 3.178737 2.853644 3.371954 1.937127 4.671136 5.570738 4.114681 1.422875 2.307319 2.311780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.099,-2.1381,.8178;-.5893,-1.5031,1.456;-.5014,-1.9998,-.121;-1.8306,.1063,1.8272;-3.2522,-.3425,-1.5181;-3.9543,-.9734,-1.3159;2.2417,-1.1677,.4104;.8594,-1.7913,.7299;-3.1468,.1986,-.7042;2.8185,-1.1889,1.1842;-1.3301,-.5291,2.3947;-.6707,.0068,2.8551;-.6003,2.6319,-.2915;.1661,2.1071,.002;-.5991,2.5526,-1.2539;-.8624,-1.6564,-1.5664;-1.7274,-1.1779,-1.5818;-.1822,-.9839,-1.7362;-2.6502,1.1586,.7095;-3.3168,1.7327,1.1072;-1.9495,1.7567,.3498;2.146,.1611,-.1586;1.4514,1.0584,.7245;3.4117,.7181,-.4338;1.394,.0788,-1.3637; 0.8337919 0.4689130 0.4387636 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= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074416187844 -860.074416188 1 8.572761936205e+02 -3.637575421224e+03 1.121174105434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT72.900S Tue Apr 25 13:29:34 2023 -24.64507 -24.64393 -24.63837 -19.17338 -19.13640 -19.13458 -19.13278 -19.13067 -19.12629 -19.12552 -6.85517 -1.19690 -1.15450 -1.15114 -1.07876 -1.03263 -1.02451 -1.02075 -1.01378 -1.00885 -1.00543 -0.57747 -0.57514 -0.56568 -0.54700 -0.54296 -0.54101 -0.54069 -0.53219 -0.52348 -0.49924 -0.49464 -0.44106 -0.43544 -0.42998 -0.42290 -0.41482 -0.41172 -0.40425 -0.39812 -0.38907 -0.38624 -0.38244 -0.36956 -0.36182 -0.33711 -0.33575 -0.33156 -0.33050 -0.32596 -0.32477 -0.00644 0.01780 0.02699 0.03250 0.05377 0.06714 0.07070 0.10053 0.10254 0.11011 0.11508 0.12341 0.13321 0.13920 0.14386 0.15688 0.16012 0.16424 0.16852 0.17408 0.18319 0.18789 0.19437 0.20036 0.20982 0.21244 0.21773 0.22038 0.22809 0.23662 0.24486 0.24750 0.25536 0.26218 0.26662 0.27024 0.27543 0.27713 0.28397 0.28801 0.29387 0.29936 0.30697 0.30892 0.31101 0.31430 0.32543 0.33603 0.34354 0.34475 0.36851 0.37348 0.39346 0.39974 0.41453 0.42182 0.44902 0.46621 0.47822 0.48497 0.49836 0.51284 0.51997 0.52639 0.53109 0.55252 0.55349 0.56372 0.57379 0.57888 0.59730 0.61269 0.62092 0.63120 0.63897 0.65848 0.67585 0.67971 0.69614 0.76580 0.93645 0.95672 0.96578 0.97238 0.97878 0.98343 0.98829 0.99994 1.00708 1.02110 1.02853 1.03243 1.04575 1.05911 1.07031 1.07558 1.09139 1.10057 1.11746 1.11960 1.13930 1.15260 1.19329 1.20246 1.22070 1.23538 1.25806 1.26795 1.28044 1.29693 1.31068 1.32485 1.32787 1.33770 1.35522 1.36291 1.36985 1.37009 1.38902 1.39765 1.41191 1.41328 1.42467 1.43366 1.44188 1.46875 1.47255 1.48977 1.50740 1.51816 1.52859 1.54361 1.56227 1.58599 1.59193 1.60557 1.61439 1.62289 1.64640 1.66149 1.68222 1.71177 1.74055 1.74851 1.75874 1.78469 1.81271 1.83242 1.86638 1.98707 2.00618 2.02951 2.03023 2.03176 2.04304 2.05558 2.09164 2.18359 2.19021 2.21355 2.26298 2.28703 2.29143 2.31525 2.34407 2.38892 2.42062 2.42780 2.45173 2.47968 2.58005 2.60875 2.61829 2.64666 2.64994 2.71573 2.72451 2.73378 2.75049 2.77370 2.79635 2.83860 2.87330 2.90060 3.07932 3.08363 3.09292 3.10613 3.11385 3.12561 3.13101 3.14023 3.15153 3.17203 3.17290 3.19192 3.21407 3.27828 3.29153 3.29547 3.31214 3.32256 3.33264 3.34286 3.49306 3.50350 3.66817 3.68522 3.69988 3.72999 3.73936 3.78399 3.79802 3.80754 3.82422 3.84331 3.85400 3.85420 3.87233 3.88238 3.88383 3.90448 3.91756 3.92152 3.92907 3.94439 3.95190 3.96985 4.09286 4.21899 4.23453 4.36021 4.64858 4.66261 4.97458 4.98364 5.01052 5.02217 5.04667 5.06214 5.17664 5.29081 5.36778 5.39050 5.40685 5.41847 5.47054 5.55188 5.63975 5.64818 5.66427 5.66943 5.67726 5.72987 5.74060 6.30149 6.32631 6.36414 6.40434 6.43353 6.44886 6.50646 6.61121 6.64526 14.54343 49.87390 49.88635 49.90387 49.91751 49.93019 49.94260 49.96255 66.83664 66.84390 66.85993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.719961 0.516576 0.475407 0.421170 -0.742969 0.322407 -0.808817 0.534160 0.408750 0.333676 -0.697065 0.311945 -0.665167 0.333667 0.308953 -0.722196 0.448749 0.317311 -0.759321 0.343017 0.443937 0.966617 -0.450886 -0.428754 -0.491208 0.00000 -8.2447 0.1266 5.0987 9.6947 -67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150 3.1252 -5.0240 1.8989 -9.9979 4.5751 -2.1150 -122.3688 7.2742 25.6407 -17.7236 -16.2444 38.9334 19.8471 21.9927 -0.4006 -21.1983 -1600.4779 -942.0073 -638.2855 -55.6492 33.7126 -14.1234 -22.9051 3.6480 1.4126 -366.7371 -425.9481 -238.9914 50.1578 -0.2914 -40.7716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0744162 RMSD=1.751e-09 Dipole=3.6774623,-0.4977049,0.8812086 Quadrupole=-0.5655567,-4.1717811,4.7373379,-6.0913975,-4.2297336,2.2109608 PG=C01 [X(B1F3H14O7)] 0 0.3640535141 1.9632576667 1.1431964821 0 0.9758958034 1.2012463787 1.4530555095 0 0.4642657982 2.0398204084 0.1201919198 0 2.1609018935 -0.4495950224 1.0802884554 0 2.5692970487 0.7408055229 -2.3590771354 0 3.3403468285 1.3104856455 -2.2462798353 0 -2.0528733184 1.1078939694 1.2580466411 0 -0.5990973033 1.6444605716 1.2743682825 0 2.6703754017 0.0304549783 -1.6871717866 0 -2.3755640438 0.9541755591 2.1547486265 0 1.8918050946 0.0415640368 1.8942653235 0 1.3615579653 -0.5845124137 2.4049167741 0 0.199045264 -2.4348521143 -1.0623442812 0 -0.4112327579 -1.9899325146 -0.4470765694 0 -0.0781954597 -2.1411886031 -1.9395906269 0 0.3631507293 2.030423681 -1.4052961693 0 1.1518334944 1.5682280986 -1.7816998065 0 -0.3803575912 1.4129373469 -1.5035343419 0 2.5456714464 -1.2231122245 -0.4303082731 0 3.2595257339 -1.8715980347 -0.383774884 0 1.7320806141 -1.7255015965 -0.6829119007 0 -2.2168543566 -0.0588847252 0.4151565756 0 -1.3560597831 -1.1313946993 0.835081676 0 -3.5419237375 -0.5405032732 0.4193058306 0 -1.8462262515 0.2927785402 -0.9128275363 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 7H2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 799.0644265861 25 25 25 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) -0.0249852570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025195 0.000000 1.030749 1.655747 0.000000 3.009066 2.066028 3.161890 0.000000 4.315485 4.157317 3.502195 3.662387 0.000000 4.557739 4.391770 3.795255 3.943987 0.965286 0.000000 2.566393 3.036476 2.915337 4.495917 5.880714 6.434918 0.000000 1.022984 1.645895 1.618386 3.469918 4.904818 5.293933 1.549721 0.000000 4.131081 3.755402 3.488701 2.854619 0.982991 1.549175 5.669591 4.697359 0.000000 3.089820 3.433031 3.658234 4.868733 6.698642 7.222717 0.965315 2.099380 6.408987 0.000000 2.567301 1.542212 3.029560 0.988033 4.363354 4.566459 4.135495 3.026243 3.665104 4.371630 0.000000 3.012986 2.060027 3.593358 1.552995 5.090259 5.398171 3.979685 3.176575 4.340089 4.049225 0.966384 0.000000 4.922906 4.489092 4.635885 3.518665 4.169462 5.029616 4.796499 4.768443 3.546212 5.335148 4.211842 4.098426 0.000000 4.331022 3.964625 4.162595 3.364723 4.471715 5.310767 3.898584 4.025851 3.887944 4.392706 3.861715 3.640310 0.974139 0.000000 5.152246 4.877810 4.692313 4.122465 3.935870 4.867704 4.967975 4.993196 3.512035 5.623415 4.831538 4.834343 0.965744 1.536682 0.000000 2.549378 3.038612 1.528864 3.944684 2.727617 3.176360 3.712362 2.873237 3.066368 4.618743 4.144810 4.727836 4.481432 4.204892 4.228783 0.000000 3.054777 3.260256 2.076618 3.644284 1.739884 2.252078 4.440958 3.522942 2.163250 5.321205 4.048578 4.712328 4.177311 4.109124 3.911224 0.988597 0.000000 2.803959 3.259702 1.934647 4.074698 3.143911 3.795498 3.242945 2.796103 3.354393 4.192177 4.311430 4.722295 3.916100 3.563226 3.593502 0.971465 1.564960 0.000000 4.169931 3.448009 3.909224 1.740195 2.752759 3.216890 5.425011 4.584590 1.779519 5.970064 2.725911 3.138222 2.715592 3.054763 3.163143 4.037263 3.400092 4.081938 0.000000 5.041976 4.246326 4.833907 2.317876 3.347071 3.687969 6.308291 5.477324 2.379863 6.795832 3.274189 3.610495 3.185004 3.673211 3.692374 4.965709 4.269539 5.028994 0.965550 0.000000 4.337409 3.701355 4.053391 2.218265 3.097278 3.774633 5.110903 4.541143 2.229870 5.666192 3.128878 3.312677 1.731284 2.172403 2.242574 4.062362 3.520323 3.871126 0.989006 1.563303 0.000000 3.358599 3.585919 3.417597 4.445200 5.589555 6.311965 1.448698 2.501353 5.320976 2.019322 4.367944 4.128010 3.696593 2.780766 3.801932 3.786249 4.338402 3.036504 4.975127 5.823655 4.424642 0.000000 3.553955 3.355760 3.725756 3.590821 5.395944 6.124851 2.383036 2.910556 4.891200 2.670302 3.611970 3.185735 2.778053 1.809341 3.217363 4.239348 4.519407 3.590925 4.102820 4.830853 3.491973 1.437909 0.000000 4.695689 4.951063 4.774630 5.741723 6.834339 7.609018 2.374441 3.763698 6.584520 2.570257 5.660364 5.290437 4.447324 3.557062 4.485978 5.018809 5.596654 4.184345 6.184385 6.976852 5.516722 1.409887 2.302178 0.000000 3.450083 3.793032 3.075331 4.536596 4.667892 5.451088 2.328049 2.857656 4.590001 3.182400 4.681427 4.697547 3.412544 2.736220 3.178737 2.853644 3.371954 1.937127 4.671136 5.570738 4.114681 1.422875 2.307319 2.311780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.099,-2.1381,.8178;-.5893,-1.5031,1.456;-.5014,-1.9998,-.121;-1.8306,.1063,1.8272;-3.2522,-.3425,-1.5181;-3.9543,-.9734,-1.3159;2.2417,-1.1677,.4104;.8594,-1.7913,.7299;-3.1468,.1986,-.7042;2.8185,-1.1889,1.1842;-1.3301,-.5291,2.3947;-.6707,.0068,2.8551;-.6003,2.6319,-.2915;.1661,2.1071,.002;-.5991,2.5526,-1.2539;-.8624,-1.6564,-1.5664;-1.7274,-1.1779,-1.5818;-.1822,-.9839,-1.7362;-2.6502,1.1586,.7095;-3.3168,1.7327,1.1072;-1.9495,1.7567,.3498;2.146,.1611,-.1586;1.4514,1.0584,.7245;3.4117,.7181,-.4338;1.394,.0788,-1.3637; 0.8337919 0.4689130 0.4387636 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= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074416187844 -860.074416188 1 8.572761936205e+02 -3.637575421224e+03 1.121174105434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.8154 158.64 0.0371 0.000 50 52 0.67050 50 53 0.18729 -859.787205233 2 Singlet-A 7.8817 157.31 0.0172 0.000 49 52 0.20694 51 52 0.62134 51 53 -0.19106 3 Singlet-A 7.9287 156.37 0.0655 0.000 48 52 0.40507 48 53 -0.10518 49 52 0.49194 49 53 -0.10272 51 52 -0.19189 4 Singlet-A 8.0116 154.76 0.0174 0.000 48 52 0.52885 48 53 -0.12173 49 52 -0.40361 5 Singlet-A 8.1405 152.31 0.0906 0.000 46 52 0.38146 46 54 0.12557 47 52 0.55515 6 Singlet-A 8.1822 151.53 0.0828 0.000 46 52 0.55310 47 52 -0.37620 7 Singlet-A 8.5437 145.12 0.0059 0.000 50 52 -0.20128 50 53 0.64516 50 54 0.11895 8 Singlet-A 8.6781 142.87 0.0141 0.000 51 52 0.24417 51 53 0.59158 51 55 0.15864 51 56 -0.19984 9 Singlet-A 8.8048 140.81 0.0491 0.000 45 52 0.57370 45 53 0.13201 49 53 -0.31496 10 Singlet-A 8.8262 140.47 0.0054 0.000 45 52 0.34299 48 52 0.10305 48 53 0.29036 48 54 0.11621 49 52 0.13176 49 53 0.46009 49 54 0.10800 11 Singlet-A 8.8601 139.93 0.0109 0.000 48 52 0.15580 48 53 0.54289 49 53 -0.32820 50 54 0.13311 12 Singlet-A 8.8852 139.54 0.0018 0.000 48 53 -0.11831 50 53 -0.12520 50 54 0.66749 13 Singlet-A 8.9635 138.32 0.0208 0.000 44 52 0.11566 46 53 -0.15441 47 52 0.12324 47 53 0.46668 50 55 0.14654 51 53 -0.14186 51 54 -0.30087 51 55 0.19002 51 56 -0.12495 14 Singlet-A 8.9841 138.00 0.0027 0.000 44 52 0.27106 50 55 0.59080 51 54 0.19760 15 Singlet-A 8.9949 137.84 0.0091 0.000 47 53 0.38575 48 53 -0.14820 49 54 0.20962 50 55 -0.11925 51 54 0.46547 16 Singlet-A 9.0122 137.57 0.0021 0.000 44 52 0.42079 46 53 0.14590 47 53 0.11875 48 54 -0.21657 49 54 -0.32599 50 55 -0.25292 51 55 -0.10789 17 Singlet-A 9.0343 137.24 0.0039 0.000 44 52 -0.32832 46 53 0.44358 47 53 0.18133 48 54 -0.16739 50 55 0.14246 51 54 -0.15965 51 55 -0.21124 18 Singlet-A 9.0370 137.20 0.0025 0.000 44 52 0.29936 46 53 0.33787 48 53 -0.11592 48 54 0.31320 49 53 -0.12053 49 54 0.28434 51 54 -0.22041 19 Singlet-A 9.0545 136.93 0.0207 0.000 46 53 0.31469 49 54 -0.16596 51 53 -0.17374 51 54 0.12458 51 55 0.50636 51 57 0.11270 20 Singlet-A 9.1114 136.08 0.0112 0.000 46 54 -0.11234 47 53 0.15623 48 54 0.48617 49 54 -0.40410 51 55 -0.11772 PT3537.100S Tue Apr 25 13:37:02 2023 -24.64507 -24.64393 -24.63837 -19.17338 -19.13640 -19.13458 -19.13278 -19.13067 -19.12629 -19.12552 -6.85517 -1.19690 -1.15450 -1.15114 -1.07876 -1.03263 -1.02451 -1.02075 -1.01378 -1.00885 -1.00543 -0.57747 -0.57514 -0.56568 -0.54700 -0.54296 -0.54101 -0.54069 -0.53219 -0.52348 -0.49924 -0.49464 -0.44106 -0.43544 -0.42998 -0.42290 -0.41482 -0.41172 -0.40425 -0.39812 -0.38907 -0.38624 -0.38244 -0.36956 -0.36182 -0.33711 -0.33575 -0.33156 -0.33050 -0.32596 -0.32477 -0.00644 0.01780 0.02699 0.03250 0.05377 0.06714 0.07070 0.10053 0.10254 0.11011 0.11508 0.12341 0.13321 0.13920 0.14386 0.15688 0.16012 0.16424 0.16852 0.17408 0.18319 0.18789 0.19437 0.20036 0.20982 0.21244 0.21773 0.22038 0.22809 0.23662 0.24486 0.24750 0.25536 0.26218 0.26662 0.27024 0.27543 0.27713 0.28397 0.28801 0.29387 0.29936 0.30697 0.30892 0.31101 0.31430 0.32543 0.33603 0.34354 0.34475 0.36851 0.37348 0.39346 0.39974 0.41453 0.42182 0.44902 0.46621 0.47822 0.48497 0.49836 0.51284 0.51997 0.52639 0.53109 0.55252 0.55349 0.56372 0.57379 0.57888 0.59730 0.61269 0.62092 0.63120 0.63897 0.65848 0.67585 0.67971 0.69614 0.76580 0.93645 0.95672 0.96578 0.97238 0.97878 0.98343 0.98829 0.99994 1.00708 1.02110 1.02853 1.03243 1.04575 1.05911 1.07031 1.07558 1.09139 1.10057 1.11746 1.11960 1.13930 1.15260 1.19329 1.20246 1.22070 1.23538 1.25806 1.26795 1.28044 1.29693 1.31068 1.32485 1.32787 1.33770 1.35522 1.36291 1.36985 1.37009 1.38902 1.39765 1.41191 1.41328 1.42467 1.43366 1.44188 1.46875 1.47255 1.48977 1.50740 1.51816 1.52859 1.54361 1.56227 1.58599 1.59193 1.60557 1.61439 1.62289 1.64640 1.66149 1.68222 1.71177 1.74055 1.74851 1.75874 1.78469 1.81271 1.83242 1.86638 1.98707 2.00618 2.02951 2.03023 2.03176 2.04304 2.05558 2.09164 2.18359 2.19021 2.21355 2.26298 2.28703 2.29143 2.31525 2.34407 2.38892 2.42062 2.42780 2.45173 2.47968 2.58005 2.60875 2.61829 2.64666 2.64994 2.71573 2.72451 2.73378 2.75049 2.77370 2.79635 2.83860 2.87330 2.90060 3.07932 3.08363 3.09292 3.10613 3.11385 3.12561 3.13101 3.14023 3.15153 3.17203 3.17290 3.19192 3.21407 3.27828 3.29153 3.29547 3.31214 3.32256 3.33264 3.34286 3.49306 3.50350 3.66817 3.68522 3.69988 3.72999 3.73936 3.78399 3.79802 3.80754 3.82422 3.84331 3.85400 3.85420 3.87233 3.88238 3.88383 3.90448 3.91756 3.92152 3.92907 3.94439 3.95190 3.96985 4.09286 4.21899 4.23453 4.36021 4.64858 4.66261 4.97458 4.98364 5.01052 5.02217 5.04667 5.06214 5.17664 5.29081 5.36778 5.39050 5.40685 5.41847 5.47054 5.55188 5.63975 5.64818 5.66427 5.66943 5.67726 5.72987 5.74060 6.30149 6.32631 6.36414 6.40434 6.43353 6.44886 6.50646 6.61121 6.64526 14.54343 49.87390 49.88635 49.90387 49.91751 49.93019 49.94260 49.96255 66.83664 66.84390 66.85993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.719961 0.516576 0.475407 0.421170 -0.742969 0.322407 -0.808817 0.534160 0.408750 0.333676 -0.697065 0.311945 -0.665167 0.333667 0.308953 -0.722196 0.448749 0.317311 -0.759321 0.343017 0.443937 0.966617 -0.450886 -0.428754 -0.491208 0.00000 -8.2447 0.1266 5.0987 9.6947 -67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150 3.1252 -5.0240 1.8989 -9.9979 4.5751 -2.1150 -122.3688 7.2742 25.6407 -17.7236 -16.2444 38.9334 19.8471 21.9927 -0.4006 -21.1983 -1600.4779 -942.0073 -638.2855 -55.6492 33.7126 -14.1234 -22.9051 3.6480 1.4126 -366.7371 -425.9481 -238.9914 50.1578 -0.2914 -40.7716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0744162 RMSD=1.751e-09 PG=C01 [X(B1F3H14O7)] 0 0.3640535141 1.9632576667 1.1431964821 0 0.9758958034 1.2012463787 1.4530555095 0 0.4642657982 2.0398204084 0.1201919198 0 2.1609018935 -0.4495950224 1.0802884554 0 2.5692970487 0.7408055229 -2.3590771354 0 3.3403468285 1.3104856455 -2.2462798353 0 -2.0528733184 1.1078939694 1.2580466411 0 -0.5990973033 1.6444605716 1.2743682825 0 2.6703754017 0.0304549783 -1.6871717866 0 -2.3755640438 0.9541755591 2.1547486265 0 1.8918050946 0.0415640368 1.8942653235 0 1.3615579653 -0.5845124137 2.4049167741 0 0.199045264 -2.4348521143 -1.0623442812 0 -0.4112327579 -1.9899325146 -0.4470765694 0 -0.0781954597 -2.1411886031 -1.9395906269 0 0.3631507293 2.030423681 -1.4052961693 0 1.1518334944 1.5682280986 -1.7816998065 0 -0.3803575912 1.4129373469 -1.5035343419 0 2.5456714464 -1.2231122245 -0.4303082731 0 3.2595257339 -1.8715980347 -0.383774884 0 1.7320806141 -1.7255015965 -0.6829119007 0 -2.2168543566 -0.0588847252 0.4151565756 0 -1.3560597831 -1.1313946993 0.835081676 0 -3.5419237375 -0.5405032732 0.4193058306 0 -1.8462262515 0.2927785402 -0.9128275363 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3641,1.9633,1.1432;.9759,1.2012,1.4531;.4643,2.0398,.1202;2.1609,-.4496,1.0803;2.5693,.7408,-2.3591;3.3403,1.3105,-2.2463;-2.0529,1.1079,1.258;-.5991,1.6445,1.2744;2.6704,.0305,-1.6872;-2.3756,.9542,2.1547;1.8918,.0416,1.8943;1.3616,-.5845,2.4049;.199,-2.4349,-1.0623;-.4112,-1.9899,-.4471;-.0782,-2.1412,-1.9396;.3632,2.0304,-1.4053;1.1518,1.5682,-1.7817;-.3804,1.4129,-1.5035;2.5457,-1.2231,-.4303;3.2595,-1.8716,-.3838;1.7321,-1.7255,-.6829;-2.2169,-.0589,.4152;-1.3561,-1.1314,.8351;-3.5419,-.5405,.4193;-1.8462,.2928,-.9128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 621 A 555 A 555 792 621 51 51 799.0644265861 25 25 25 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) -0.0249852570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025195 0.000000 1.030749 1.655747 0.000000 3.009066 2.066028 3.161890 0.000000 4.315485 4.157317 3.502195 3.662387 0.000000 4.557739 4.391770 3.795255 3.943987 0.965286 0.000000 2.566393 3.036476 2.915337 4.495917 5.880714 6.434918 0.000000 1.022984 1.645895 1.618386 3.469918 4.904818 5.293933 1.549721 0.000000 4.131081 3.755402 3.488701 2.854619 0.982991 1.549175 5.669591 4.697359 0.000000 3.089820 3.433031 3.658234 4.868733 6.698642 7.222717 0.965315 2.099380 6.408987 0.000000 2.567301 1.542212 3.029560 0.988033 4.363354 4.566459 4.135495 3.026243 3.665104 4.371630 0.000000 3.012986 2.060027 3.593358 1.552995 5.090259 5.398171 3.979685 3.176575 4.340089 4.049225 0.966384 0.000000 4.922906 4.489092 4.635885 3.518665 4.169462 5.029616 4.796499 4.768443 3.546212 5.335148 4.211842 4.098426 0.000000 4.331022 3.964625 4.162595 3.364723 4.471715 5.310767 3.898584 4.025851 3.887944 4.392706 3.861715 3.640310 0.974139 0.000000 5.152246 4.877810 4.692313 4.122465 3.935870 4.867704 4.967975 4.993196 3.512035 5.623415 4.831538 4.834343 0.965744 1.536682 0.000000 2.549378 3.038612 1.528864 3.944684 2.727617 3.176360 3.712362 2.873237 3.066368 4.618743 4.144810 4.727836 4.481432 4.204892 4.228783 0.000000 3.054777 3.260256 2.076618 3.644284 1.739884 2.252078 4.440958 3.522942 2.163250 5.321205 4.048578 4.712328 4.177311 4.109124 3.911224 0.988597 0.000000 2.803959 3.259702 1.934647 4.074698 3.143911 3.795498 3.242945 2.796103 3.354393 4.192177 4.311430 4.722295 3.916100 3.563226 3.593502 0.971465 1.564960 0.000000 4.169931 3.448009 3.909224 1.740195 2.752759 3.216890 5.425011 4.584590 1.779519 5.970064 2.725911 3.138222 2.715592 3.054763 3.163143 4.037263 3.400092 4.081938 0.000000 5.041976 4.246326 4.833907 2.317876 3.347071 3.687969 6.308291 5.477324 2.379863 6.795832 3.274189 3.610495 3.185004 3.673211 3.692374 4.965709 4.269539 5.028994 0.965550 0.000000 4.337409 3.701355 4.053391 2.218265 3.097278 3.774633 5.110903 4.541143 2.229870 5.666192 3.128878 3.312677 1.731284 2.172403 2.242574 4.062362 3.520323 3.871126 0.989006 1.563303 0.000000 3.358599 3.585919 3.417597 4.445200 5.589555 6.311965 1.448698 2.501353 5.320976 2.019322 4.367944 4.128010 3.696593 2.780766 3.801932 3.786249 4.338402 3.036504 4.975127 5.823655 4.424642 0.000000 3.553955 3.355760 3.725756 3.590821 5.395944 6.124851 2.383036 2.910556 4.891200 2.670302 3.611970 3.185735 2.778053 1.809341 3.217363 4.239348 4.519407 3.590925 4.102820 4.830853 3.491973 1.437909 0.000000 4.695689 4.951063 4.774630 5.741723 6.834339 7.609018 2.374441 3.763698 6.584520 2.570257 5.660364 5.290437 4.447324 3.557062 4.485978 5.018809 5.596654 4.184345 6.184385 6.976852 5.516722 1.409887 2.302178 0.000000 3.450083 3.793032 3.075331 4.536596 4.667892 5.451088 2.328049 2.857656 4.590001 3.182400 4.681427 4.697547 3.412544 2.736220 3.178737 2.853644 3.371954 1.937127 4.671136 5.570738 4.114681 1.422875 2.307319 2.311780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.099,-2.1381,.8178;-.5893,-1.5031,1.456;-.5014,-1.9998,-.121;-1.8306,.1063,1.8272;-3.2522,-.3425,-1.5181;-3.9543,-.9734,-1.3159;2.2417,-1.1677,.4104;.8594,-1.7913,.7299;-3.1468,.1986,-.7042;2.8185,-1.1889,1.1842;-1.3301,-.5291,2.3947;-.6707,.0068,2.8551;-.6003,2.6319,-.2915;.1661,2.1071,.002;-.5991,2.5526,-1.2539;-.8624,-1.6564,-1.5664;-1.7274,-1.1779,-1.5818;-.1822,-.9839,-1.7362;-2.6502,1.1586,.7095;-3.3168,1.7327,1.1072;-1.9495,1.7567,.3498;2.146,.1611,-.1586;1.4514,1.0584,.7245;3.4117,.7181,-.4338;1.394,.0788,-1.3637; 0.8337919 0.4689130 0.4387636 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= 555 RedAO= T EigKep= 4.92D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079806697510 -860.114620489121 -0.034813791611 -860.114779393690 -0.000158904570 -860.114936321178 -0.000156927487 -860.114944384919 -0.000008063741 -860.114945236968 -0.000000852049 -860.114945255554 -0.000000018586 -860.114945264083 -0.000000008529 -860.114945264110 -0.000000000027 -860.114945264 9 8.571616391949e+02 -3.637848730004e+03 1.121521439564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1322.900S Tue Apr 25 13:39:48 2023 -24.64308 -24.64198 -24.63650 -19.17277 -19.13616 -19.13420 -19.13242 -19.13035 -19.12610 -19.12357 -6.84496 -1.19312 -1.15151 -1.14809 -1.07758 -1.03165 -1.02342 -1.01955 -1.01221 -1.00666 -1.00431 -0.57420 -0.57382 -0.56438 -0.54583 -0.54148 -0.53965 -0.53926 -0.53106 -0.52068 -0.49630 -0.49166 -0.44028 -0.43500 -0.42949 -0.42191 -0.41440 -0.41089 -0.40389 -0.39798 -0.38823 -0.38534 -0.38243 -0.36874 -0.36074 -0.33726 -0.33590 -0.33163 -0.33057 -0.32534 -0.32501 -0.00690 0.01700 0.02635 0.03173 0.05217 0.06552 0.06874 0.09883 0.10015 0.10717 0.11242 0.12081 0.13059 0.13709 0.14119 0.15478 0.15577 0.16185 0.16550 0.17159 0.17716 0.18325 0.19103 0.19796 0.20332 0.20703 0.21001 0.21624 0.22422 0.22987 0.23211 0.24093 0.24895 0.25404 0.25575 0.26282 0.26751 0.27170 0.27467 0.27851 0.28621 0.29284 0.29846 0.30369 0.30607 0.30676 0.31458 0.31987 0.32936 0.33622 0.35991 0.36578 0.38304 0.38956 0.39591 0.40477 0.42285 0.43830 0.44332 0.44909 0.45302 0.47823 0.48059 0.49424 0.50511 0.51083 0.51326 0.51519 0.52673 0.53271 0.54289 0.55104 0.55254 0.56311 0.57703 0.58152 0.58568 0.59909 0.60514 0.61277 0.62710 0.63056 0.63394 0.65458 0.66509 0.66959 0.68342 0.69830 0.71124 0.72109 0.73140 0.73637 0.75481 0.77419 0.80866 0.81333 0.81646 0.82410 0.83949 0.84574 0.85157 0.85555 0.88297 0.88627 0.88999 0.90227 0.91861 0.92454 0.93246 0.94043 0.94692 0.95340 0.95678 0.96319 0.97539 0.97895 0.99159 1.01000 1.01876 1.01956 1.02804 1.03810 1.04204 1.05254 1.06345 1.06939 1.07190 1.07637 1.08905 1.09896 1.10600 1.11821 1.12173 1.13818 1.14452 1.15006 1.15989 1.16669 1.17887 1.19221 1.20079 1.20950 1.22014 1.23361 1.24420 1.25835 1.27050 1.27365 1.27605 1.29192 1.29834 1.30578 1.31678 1.32829 1.32939 1.34188 1.35435 1.35960 1.36692 1.37853 1.38428 1.39491 1.40406 1.41587 1.42530 1.43215 1.44020 1.45306 1.45757 1.46946 1.48474 1.48712 1.51145 1.52551 1.54626 1.54907 1.56273 1.56544 1.58784 1.59427 1.59665 1.60806 1.61072 1.62931 1.63670 1.65693 1.66511 1.67463 1.69049 1.69978 1.72735 1.73551 1.75733 1.77142 1.78619 1.79642 1.81723 1.82316 1.84489 1.85734 1.87095 1.87987 1.93829 1.96513 1.97895 2.00013 2.02743 2.03909 2.06992 2.11254 2.17431 2.21125 2.22646 2.25486 2.25906 2.27634 2.28215 2.30039 2.30632 2.32011 2.38027 2.40378 2.51085 2.57029 2.59106 2.67296 2.67492 2.68730 2.70624 2.74870 2.76060 2.77106 2.78088 2.81214 2.83262 2.84989 2.86241 2.87173 2.92708 2.96002 2.96939 2.99799 3.01414 3.02000 3.10787 3.13721 3.15494 3.15611 3.18260 3.19840 3.23106 3.23730 3.24475 3.27846 3.31426 3.31646 3.32507 3.33313 3.36502 3.36945 3.38828 3.39871 3.40914 3.42946 3.43831 3.46644 3.47465 3.47761 3.48544 3.50073 3.51110 3.52776 3.53570 3.55420 3.58012 3.58431 3.60776 3.61823 3.63004 3.75119 3.78752 3.79042 3.81142 3.85816 3.86187 3.89290 3.97019 4.02054 4.02520 4.03649 4.05038 4.05827 4.08585 4.08888 4.11802 4.14650 4.16699 4.18579 4.20159 4.23216 4.23791 4.25449 4.31398 4.32614 4.34300 4.35612 4.36341 4.38969 4.43147 4.62487 4.63305 4.63989 4.64305 4.65241 4.65818 4.66480 4.66990 4.68229 4.68616 4.70171 4.71521 4.73983 4.77681 4.77964 4.79939 4.84482 4.85467 4.85770 4.86558 4.87030 4.88952 4.90192 4.90957 4.93195 4.93921 4.97073 4.98868 5.02526 5.03389 5.05423 5.06110 5.06584 5.06926 5.09161 5.11642 5.12703 5.15114 5.16544 5.17068 5.19404 5.20938 5.23161 5.26365 5.27859 5.28259 5.29503 5.30188 5.30793 5.32207 5.33029 5.34906 5.36041 5.38294 5.39369 5.40478 5.42074 5.42972 5.43785 5.45494 5.46017 5.46621 5.46974 5.48237 5.52404 5.55557 5.57252 5.58070 5.58308 5.58937 5.59763 5.59999 5.61514 5.62228 5.64021 5.68823 5.70144 5.71317 5.72706 5.75314 5.77537 5.78751 5.83489 5.85369 5.87478 5.88852 5.94695 5.95326 5.96693 6.11173 6.38329 6.46028 6.47528 6.49982 6.55838 6.56764 6.64905 6.65599 6.66023 6.67095 6.69395 6.70382 6.71966 6.73490 6.74732 6.77282 6.80961 6.86862 6.86981 6.93178 6.94084 6.94884 6.95278 6.98434 6.99748 7.00277 7.00575 7.02212 7.03644 7.07679 7.08709 7.10947 7.12785 7.13834 7.16428 7.21738 7.32780 7.36399 7.38847 7.43358 7.44271 7.65172 8.03969 8.06619 14.38071 14.38567 14.39004 14.39269 14.39425 14.40224 14.40689 14.41294 14.41595 14.42766 14.43224 14.43819 14.44593 14.45665 14.46065 14.46926 14.47769 14.47822 14.48599 14.50416 14.53470 14.66528 14.66719 14.67295 14.67498 14.68612 14.69513 14.86241 14.88857 14.97538 15.04429 15.04865 15.05226 15.06536 15.07759 15.99969 19.34249 19.34654 19.35794 19.36273 19.38288 19.38854 19.39307 19.44051 19.45635 19.47826 19.52276 19.54981 19.57199 19.63354 19.65150 50.00762 50.01829 50.03154 50.03643 50.05980 50.07484 50.15918 66.98503 67.06358 67.08184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.904222 0.625857 0.589224 0.505553 -0.810146 0.299481 -0.987135 0.657706 0.488631 0.295262 -0.789740 0.288921 -0.725455 0.382478 0.296831 -0.858929 0.509175 0.366554 -0.805346 0.304155 0.515871 1.304857 -0.464174 -0.555239 -0.530168 -0.00000 -8.2901 -0.0402 5.0356 9.6997 -66.9520 -74.1251 -67.5575 -9.8076 4.5395 -2.0795 2.5929 -4.5802 1.9874 -9.8076 4.5395 -2.0795 -121.1938 6.5140 25.2247 -18.3010 -16.2438 38.2289 18.3879 20.7230 -0.2299 -20.5827 -1600.7297 -926.9950 -632.1817 -54.7063 33.3447 -14.4621 -21.7860 4.3630 0.1314 -365.7232 -420.6725 -236.2703 49.5308 -0.2379 -38.6820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1149453 RMSD=7.846e-09 Dipole=3.6916367,-0.4281744,0.8668739 Quadrupole=-0.8868657,-3.8434686,4.7303343,-5.955694,-4.0499121,2.2041563 PG=C01 [X(B1F3H14O7)] 0 0.3640535141 1.9632576667 1.1431964821 0 0.9758958034 1.2012463787 1.4530555095 0 0.4642657982 2.0398204084 0.1201919198 0 2.1609018935 -0.4495950224 1.0802884554 0 2.5692970487 0.7408055229 -2.3590771354 0 3.3403468285 1.3104856455 -2.2462798353 0 -2.0528733184 1.1078939694 1.2580466411 0 -0.5990973033 1.6444605716 1.2743682825 0 2.6703754017 0.0304549783 -1.6871717866 0 -2.3755640438 0.9541755591 2.1547486265 0 1.8918050946 0.0415640368 1.8942653235 0 1.3615579653 -0.5845124137 2.4049167741 0 0.199045264 -2.4348521143 -1.0623442812 0 -0.4112327579 -1.9899325146 -0.4470765694 0 -0.0781954597 -2.1411886031 -1.9395906269 0 0.3631507293 2.030423681 -1.4052961693 0 1.1518334944 1.5682280986 -1.7816998065 0 -0.3803575912 1.4129373469 -1.5035343419 0 2.5456714464 -1.2231122245 -0.4303082731 0 3.2595257339 -1.8715980347 -0.383774884 0 1.7320806141 -1.7255015965 -0.6829119007 0 -2.2168543566 -0.0588847252 0.4151565756 0 -1.3560597831 -1.1313946993 0.835081676 0 -3.5419237375 -0.5405032732 0.4193058306 0 -1.8462262515 0.2927785402 -0.9128275363