Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF168 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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8242,-.7638,2.8245;.2399,.9486,-2.6481;-.6744,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.414,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071850/Gau-25942.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071850/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF16 #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/ CONF168 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 5 5 5 6 7 7 7 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 13 12 19 14 15 17 18 20 21 23 24 25 1.0295 1.0355 1.0364 1.5085 1.482 0.964 0.9762 0.9633 1.6775 1.8189 1.4796 0.9782 1.45 1.8061 0.9893 1.7037 0.9635 0.9632 0.9637 0.9929 0.9674 0.9629 1.4011 1.4301 1.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3544 107.1312 107.0268 103.6654 103.8359 102.6524 107.7027 116.2254 111.3264 106.0936 103.6096 104.6569 90.2743 112.4931 121.0663 108.7127 118.3694 105.3111 107.4645 105.1191 105.2102 99.1605 105.9789 104.3102 111.2132 111.455 108.5225 107.17 110.2503 108.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 7 11 5 1 1 5 1 7 11 5 2 3 6 8 10 12 18 2 3 6 8 10 12 18 11 16 13 7 13 19 16 11 16 13 7 13 19 16 22 10 1 4 3 3 7 22 10 1 4 3 3 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8577 173.3445 179.8134 179.8983 174.394 175.5729 178.7379 180.1762 185.8656 181.588 170.0668 183.611 178.9777 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 6 14 15 6 14 15 23 24 25 23 24 25 20 21 20 21 -147.4007 -22.166 -31.7966 93.4381 -160.2069 -50.5821 -45.687 63.9378 -148.8163 99.8295 96.3019 -15.0523 49.4147 -59.7586 172.0289 -55.6637 -164.8371 66.9504 55.204 -57.4098 -51.9178 -164.5316 50.178 163.1763 -75.7294 -75.4361 37.5622 158.6565 -177.2477 -57.7242 61.3126 -53.4535 66.07 -174.8932 -37.8212 -145.2185 71.803 -35.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 806.6496210504 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= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00198 0.00238 0.00354 0.00458 0.00590 0.00836 0.01006 0.01245 0.01685 0.02066 0.02104 0.02341 0.02437 0.02810 0.03013 0.03703 0.03845 0.03967 0.04762 0.04880 0.05176 0.05285 0.05304 0.05663 0.05806 0.06463 0.06890 0.07176 0.07404 0.08060 0.08191 0.08697 0.08920 0.09375 0.09779 0.10621 0.11093 0.11183 0.11575 0.11707 0.12266 0.13194 0.14824 0.16464 0.18462 0.23825 0.24950 0.25855 0.29590 0.35322 0.39225 0.41063 0.42294 0.43339 0.44801 0.45966 0.48641 0.50631 0.51795 0.52257 0.54540 0.54693 0.54743 0.54795 0.54819 0.56438 0.72012 2.20286 -1.26720359e-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 1.93176 1.93228 1.95848 2.93324 2.92900 1.82592 1.84721 1.83642 3.27991 3.49134 2.82781 1.85044 2.72180 3.43433 1.86826 3.28703 1.82600 1.82600 1.82527 1.87215 1.84030 1.82449 2.66768 2.76268 2.66092 1.89104 1.87878 1.86510 1.79888 1.78737 1.76676 1.89153 2.01586 1.97001 1.89877 1.79815 1.83881 1.43003 2.04388 2.09123 2.00757 2.03635 1.84153 1.94054 1.78763 1.84651 1.76260 1.94401 1.83464 1.95956 1.94124 1.90876 1.85935 1.92621 1.86614 3.10530 3.06696 2.97199 3.14693 3.06319 2.99310 3.00686 3.11257 3.18488 3.27600 3.15370 3.12258 3.15631 3.08109 -2.67901 -0.45292 -0.65358 1.57251 -2.93200 -0.99349 -0.93556 1.00295 -2.49336 1.83501 1.79136 -0.16345 0.52116 -1.43292 2.50906 -1.26957 3.05954 0.71833 1.10561 -0.91129 -0.73338 -2.75029 1.10193 3.12169 -0.97074 -1.12517 0.89459 3.08535 -3.05974 -0.97803 1.07919 -0.86981 1.21189 -3.01407 -0.65018 -2.58918 1.31790 -0.62109 -0.00000 0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00011 -0.00014 -0.00002 0.00005 0.00000 -0.00011 -0.00025 0.00004 0.00002 -0.00005 -0.00030 -0.00001 0.00020 -0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00010 -0.00001 -0.00003 0.00007 0.00018 -0.00005 0.00030 -0.00001 0.00028 -0.00021 0.00010 -0.00005 -0.00004 0.00009 -0.00028 0.00022 0.00004 -0.00013 0.00011 -0.00000 0.00026 0.00003 0.00015 -0.00045 -0.00015 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00034 0.00005 -0.00022 0.00023 -0.00018 0.00020 -0.00048 -0.00001 -0.00023 -0.00048 0.00025 0.00049 -0.00023 -0.00013 0.00036 0.00049 0.00039 0.00052 -0.00091 -0.00078 -0.00062 -0.00049 0.00018 -0.00009 -0.00003 -0.00030 -0.00063 -0.00035 -0.00065 -0.00066 -0.00038 -0.00068 0.00034 0.00008 0.00038 0.00013 0.00021 0.00037 0.00026 0.00010 0.00026 0.00015 -0.00037 -0.00036 -0.00038 -0.00006 -0.00006 -0.00007 0.00007 0.00031 0.00010 0.00035 0.00001 0.00008 0.00002 -0.00004 -0.00024 0.00001 -0.00003 0.00002 -0.00021 0.00009 -0.00012 -0.00002 -0.00004 0.00043 -0.00001 0.00016 0.00001 0.00001 0.00001 0.00006 0.00000 0.00002 0.00007 0.00005 0.00010 -0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00000 -0.00006 0.00015 -0.00001 -0.00006 0.00028 -0.00000 0.00005 0.00024 -0.00011 -0.00004 -0.00015 0.00001 0.00001 -0.00006 -0.00003 0.00002 -0.00023 -0.00002 0.00005 0.00002 0.00002 0.00001 -0.00007 -0.00003 -0.00012 -0.00008 -0.00003 -0.00015 0.00006 -0.00007 0.00042 -0.00003 0.00048 -0.00005 -0.00004 -0.00046 -0.00002 0.00021 0.00008 0.00015 0.00003 0.00011 0.00004 0.00011 -0.00007 0.00001 -0.00040 -0.00036 -0.00021 -0.00017 0.00042 0.00044 0.00026 0.00041 0.00043 0.00025 -0.00014 -0.00018 -0.00021 -0.00026 -0.00002 0.00022 0.00013 -0.00004 0.00019 0.00010 -0.00001 0.00005 0.00004 0.00002 0.00008 0.00007 0.00023 0.00032 0.00027 0.00036 -0.00002 0.00006 0.00002 0.00007 -0.00038 -0.00000 0.00002 0.00003 -0.00032 -0.00016 -0.00008 0.00000 -0.00010 0.00013 -0.00002 0.00037 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00008 -0.00004 0.00009 -0.00004 0.00005 0.00012 -0.00003 0.00034 -0.00001 0.00022 -0.00006 0.00010 -0.00011 0.00024 0.00009 -0.00023 0.00046 -0.00006 -0.00018 -0.00005 0.00000 0.00027 -0.00002 0.00012 -0.00043 -0.00038 -0.00001 0.00006 -0.00000 0.00001 0.00002 -0.00006 -0.00003 0.00022 -0.00003 -0.00024 0.00009 -0.00012 0.00014 -0.00007 -0.00003 0.00025 -0.00052 0.00021 0.00003 -0.00024 0.00009 0.00043 0.00064 0.00042 0.00063 -0.00087 -0.00067 -0.00069 -0.00048 -0.00022 -0.00045 -0.00024 -0.00048 -0.00021 0.00010 -0.00039 -0.00025 0.00006 -0.00043 0.00020 -0.00010 0.00017 -0.00013 0.00020 0.00058 0.00039 0.00006 0.00045 0.00025 -0.00037 -0.00031 -0.00034 -0.00003 0.00003 -0.00000 0.00029 0.00063 0.00037 0.00071 1.93174 1.93234 1.95850 2.93331 2.92862 1.82592 1.84723 1.83645 3.27959 3.49118 2.82772 1.85044 2.72171 3.43445 1.86824 3.28740 1.82600 1.82600 1.82525 1.87216 1.84030 1.82449 2.66776 2.76263 2.66100 1.89100 1.87882 1.86522 1.79885 1.78771 1.76675 1.89175 2.01580 1.97011 1.89865 1.79838 1.83889 1.42981 2.04433 2.09117 2.00740 2.03630 1.84153 1.94081 1.78761 1.84662 1.76217 1.94363 1.83463 1.95962 1.94124 1.90877 1.85937 1.92615 1.86611 3.10552 3.06693 2.97175 3.14701 3.06307 2.99324 3.00679 3.11254 3.18513 3.27548 3.15391 3.12261 3.15607 3.08118 -2.67857 -0.45228 -0.65316 1.57314 -2.93288 -0.99416 -0.93625 1.00247 -2.49357 1.83456 1.79112 -0.16393 0.52095 -1.43282 2.50867 -1.26982 3.05960 0.71790 1.10581 -0.91140 -0.73321 -2.75041 1.10212 3.12227 -0.97036 -1.12511 0.89504 3.08560 -3.06011 -0.97834 1.07885 -0.86984 1.21192 -3.01407 -0.64989 -2.58854 1.31827 -0.62038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001376 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.914596e-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 5 5 5 6 7 7 7 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 13 12 19 14 15 17 18 20 21 23 24 25 1.0222 1.0225 1.0364 1.5522 1.55 0.9662 0.9775 0.9718 1.7357 1.8475 1.4964 0.9792 1.4403 1.8174 0.9886 1.7394 0.9663 0.9663 0.9659 0.9907 0.9738 0.9655 1.4117 1.4619 1.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3486 107.6459 106.8623 103.0682 102.4089 101.2281 108.3767 115.5004 112.8734 108.7913 103.0262 105.3558 81.9348 117.1055 119.8186 115.0255 116.6741 105.5117 111.1849 102.4237 105.797 100.9894 111.3836 105.1171 112.2744 111.2249 109.3638 106.5329 110.3639 106.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 7 11 5 1 1 5 1 7 11 2 3 6 8 10 12 18 2 3 6 8 10 12 11 16 13 7 13 19 16 11 16 13 7 13 19 22 10 1 4 3 3 7 22 10 1 4 3 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7239 170.2825 180.3055 175.5078 171.4922 172.2805 178.3373 182.4799 187.701 180.6937 178.9104 180.8432 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 6 14 15 6 14 15 23 24 25 23 24 25 20 21 20 -153.4958 -25.9506 -37.4472 90.098 -167.9914 -56.9228 -53.6037 57.4649 -142.8588 105.1384 102.6376 -9.3652 29.8603 -82.1002 143.7585 -72.741 175.2986 41.1573 63.347 -52.2133 -42.0195 -157.5798 63.1357 178.8597 -55.6196 -64.4675 51.2565 176.7773 -175.3099 -56.037 61.8331 -49.8365 69.4364 -172.6934 -37.2526 -148.3489 75.5102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253651606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8243,-.7638,2.8245;.2399,.9485,-2.6482;-.6743,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.4139,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; 0.000000 1.029502 0.000000 1.035550 1.674412 0.000000 2.954137 2.002748 3.647382 0.000000 4.015047 4.480477 3.316301 5.949191 0.000000 3.969929 4.580838 3.418163 6.091876 0.976231 0.000000 2.515762 2.981617 2.978817 3.982661 3.763282 3.268707 0.000000 1.036379 1.662083 1.665823 3.184987 3.725073 3.494154 1.479587 0.000000 3.926458 4.205320 3.374927 5.413200 0.963255 1.524863 3.499834 3.561081 0.000000 2.961615 3.613393 3.148546 4.853612 3.249559 2.569397 0.978222 2.006570 3.170479 0.000000 2.537586 1.508477 3.021272 0.963994 5.414957 5.665819 4.035392 2.998032 4.942787 4.788867 0.000000 2.920930 1.989101 3.186416 1.546162 4.973556 5.329156 4.070476 3.219472 4.385823 4.757629 0.989299 0.000000 4.300805 5.061623 4.104010 6.494792 2.787555 1.818930 2.775746 3.542118 3.085802 1.806055 6.288724 6.134780 0.000000 5.065336 5.742439 4.932083 6.989889 3.281555 2.361752 3.196924 4.219245 3.431842 2.303650 6.863069 6.637036 0.963527 0.000000 4.703282 5.571941 4.490515 7.124576 3.414249 2.458555 3.382180 4.024687 3.883440 2.417191 6.903442 6.843293 0.963220 1.531769 0.000000 2.517163 3.013530 1.482042 4.865705 2.668409 3.039913 3.996877 2.971161 3.012843 3.866371 4.102606 4.034638 4.214352 5.060099 4.543010 0.000000 2.953523 3.632288 1.995584 5.581744 3.083228 3.286221 4.391207 3.402850 3.640002 4.131943 4.849366 4.896980 4.259800 5.170562 4.382432 0.963670 0.000000 2.924949 3.432849 1.987422 5.176045 1.677495 2.133134 3.740390 3.054755 2.109433 3.455970 4.487839 4.249022 3.542875 4.315888 3.972525 0.992872 1.554512 0.000000 3.970645 3.295979 3.935055 3.080039 4.449752 4.969488 4.484485 4.015800 3.672553 4.985848 2.688859 1.703705 6.045520 6.391216 6.879273 4.333999 5.289909 4.210870 0.000000 3.687679 3.197690 3.670965 3.247263 3.811249 4.223922 3.728254 3.505143 2.966647 4.173526 2.964755 2.088867 5.196209 5.481074 6.065098 4.111697 5.037956 3.821773 0.967447 0.000000 4.716453 3.966701 4.803713 3.273910 5.256531 5.733601 5.004502 4.687888 4.412275 5.579007 3.116286 2.175574 6.703617 6.955440 7.573307 5.287231 6.239340 5.144654 0.962946 1.524385 0.000000 3.407268 3.487873 3.831294 3.872109 4.028579 3.696531 1.450012 2.487539 3.442982 2.022663 4.063598 3.837087 3.465094 3.565706 4.274599 4.741262 5.332538 4.346658 3.864481 3.012532 4.167457 0.000000 4.696856 4.869035 5.077898 5.165482 4.652123 4.154615 2.352874 3.707789 4.104269 2.543195 5.436202 5.176637 3.512788 3.241638 4.294059 5.862699 6.371995 5.331782 4.998410 4.092410 5.177339 1.401143 0.000000 3.612996 3.571837 3.708254 4.027014 3.200366 3.174469 2.380092 2.923596 2.395517 2.653624 3.972415 3.434202 3.627653 3.738857 4.551302 4.263715 5.000211 3.723254 2.901980 1.944157 3.284241 1.430138 2.278505 0.000000 3.603630 3.350832 4.270103 3.015035 5.169833 4.959490 2.310522 2.883883 4.517847 3.169551 3.500661 3.389360 4.793795 4.932674 5.542883 5.406724 6.062148 5.209210 3.725348 3.100049 3.803581 1.396287 2.295021 2.289438 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:-.8903,1.1108,-1.6395;-1.803,.7732,-1.3036;-.6141,1.9282,-1.0668;-3.1979,-.6461,-1.0781;1.5384,1.911,1.456;2.1746,1.4755,.8573;.7838,-.7011,-1.1459;-.1996,.3613,-1.4516;1.0096,1.1812,1.796;1.6393,-.2678,-.9527;-3.1164,.2622,-.7657;-2.9532,.1788,.2065;3.152,.4826,-.3121;3.6726,-.1985,.1279;3.7553,.9005,-.9359;-.1734,3.0701,-.2312;.3491,3.6542,-.792;.4728,2.6834,.4158;-2.4811,.0405,1.8376;-1.5748,-.2729,1.7095;-2.9507,-.7248,2.1855;.4157,-1.6325,-.0973;1.4439,-2.5523,.1476;.1524,-.9557,1.1347;-.7477,-2.3,-.4852; 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0.6966234 0.6115766 0.4473558 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. 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= 1.63D-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 1.62583165e+00 2.02759903e+00 -4.84740641e-01 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 0.001613425 0.000430764 0.001256315 -0.001439961 0.002182648 -0.001246641 -0.001205815 -0.000775193 0.002810158 -0.000798226 -0.001076363 0.002548365 0.001421731 0.001120226 -0.002342520 -0.002926933 0.000773292 0.000837539 -0.001105549 0.001879345 0.000271639 -0.000311010 -0.000477448 -0.000550158 0.000306344 -0.004376871 0.001852877 -0.000091363 -0.000664383 -0.000577276 0.002213328 0.000158584 0.000861760 0.000332419 -0.000378379 -0.000540483 0.002497793 -0.000169341 0.000652574 -0.002118024 -0.002252105 -0.001115081 -0.000995813 0.003192832 -0.000080883 0.002140114 0.000381479 -0.001089618 0.000224973 0.002893871 -0.000529267 -0.000134198 -0.000282428 -0.000592389 0.002235435 0.001426560 -0.000682903 -0.005501040 0.001105322 -0.001499236 0.001067833 -0.003318320 0.000610892 0.000675553 0.008692576 -0.000268335 -0.009138388 -0.004491740 -0.002678776 0.007486810 -0.001009645 -0.006582245 0.003550560 -0.004965282 0.008673692 0.009138388 0.002785954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074783900114 -860.074784733291 -0.000000833177 -860.074784733059 0.000000000232 -860.074784743384 -0.000000010325 -860.074784743552 -0.000000000168 -860.074784743564 -0.000000000012 -860.074784744 6 8.572783896100e+02 -3.657484530128e+03 1.131534351258e+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) PT15409.300S Tue Apr 25 06:20:24 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 -0.786269 0.523963 0.538288 0.315226 -0.637044 0.383321 -0.917876 0.519385 0.290544 0.434244 -0.725241 0.440533 -0.653926 0.322645 0.336376 -0.761059 0.331537 0.445139 -0.660960 0.336482 0.320450 1.014015 -0.455532 -0.500942 -0.453301 -0.00000 -24.64726 -24.63768 -24.63686 -19.17050 -19.14724 -19.13501 -19.13432 -19.13267 -19.12279 -19.11650 -6.85192 -1.19443 -1.15196 -1.14937 -1.07530 -1.03584 -1.02839 -1.02384 -1.01358 -1.00679 -1.00214 -0.57592 -0.57068 -0.56846 -0.54844 -0.54682 -0.54100 -0.53981 -0.53451 -0.51771 -0.49758 -0.49152 -0.44953 -0.43919 -0.42669 -0.41616 -0.41569 -0.40621 -0.40142 -0.39662 -0.39274 -0.38350 -0.37867 -0.36790 -0.35918 -0.34232 -0.33950 -0.33367 -0.32907 -0.32414 -0.32068 -0.00521 0.01466 0.02757 0.03277 0.05656 0.07497 0.08198 0.08462 0.09731 0.11521 0.11971 0.12578 0.13417 0.13918 0.14608 0.15123 0.15327 0.15964 0.16631 0.17461 0.17835 0.18875 0.19151 0.20130 0.20768 0.20870 0.21917 0.23147 0.23537 0.23988 0.24232 0.24618 0.25473 0.26184 0.26864 0.27037 0.27610 0.28328 0.28417 0.28819 0.29246 0.29733 0.30514 0.30900 0.31109 0.32535 0.33529 0.33800 0.35389 0.36191 0.36788 0.38885 0.39192 0.39613 0.41201 0.42964 0.43954 0.44499 0.48133 0.49242 0.50030 0.51175 0.52058 0.53240 0.53725 0.54773 0.55020 0.55759 0.58220 0.58501 0.59066 0.60112 0.60924 0.61736 0.64551 0.65728 0.67167 0.68004 0.72294 0.78902 0.92980 0.95174 0.96846 0.97229 0.97873 0.98216 0.99131 1.00221 1.00639 1.02085 1.02466 1.03704 1.05673 1.06323 1.07229 1.08680 1.09995 1.10410 1.11176 1.11434 1.13543 1.15609 1.16371 1.21336 1.23120 1.24577 1.26367 1.27275 1.29653 1.29829 1.30643 1.32155 1.32907 1.34888 1.35589 1.36182 1.37613 1.38007 1.40021 1.40609 1.41193 1.41329 1.42286 1.43627 1.45405 1.46212 1.46589 1.48849 1.49540 1.50643 1.53375 1.54038 1.57686 1.60010 1.61282 1.61956 1.63349 1.64695 1.66399 1.66783 1.69898 1.71011 1.71293 1.74656 1.76320 1.77364 1.82738 1.86348 1.88438 1.96408 1.98086 2.01534 2.01773 2.02142 2.04128 2.09329 2.12552 2.15322 2.19542 2.21071 2.21335 2.25465 2.28796 2.29585 2.33898 2.36569 2.39125 2.42595 2.44769 2.48538 2.55980 2.58290 2.60495 2.63405 2.64709 2.69330 2.72194 2.73484 2.75782 2.76655 2.78477 2.85180 2.85730 2.88766 3.08862 3.09242 3.09891 3.10705 3.11224 3.12485 3.13756 3.14671 3.15303 3.17159 3.17568 3.21464 3.23127 3.27794 3.29368 3.30173 3.31244 3.31720 3.32697 3.35624 3.51629 3.52632 3.68461 3.69136 3.69939 3.72154 3.72451 3.78661 3.80674 3.81909 3.82600 3.83163 3.84748 3.85499 3.87747 3.88739 3.89718 3.90963 3.91925 3.92455 3.93731 3.94582 3.94853 3.97197 4.09403 4.22224 4.23360 4.37652 4.64004 4.66219 4.97176 4.99151 4.99442 5.00624 5.01824 5.08980 5.14709 5.29789 5.37834 5.38993 5.40983 5.41644 5.47091 5.60746 5.61035 5.64000 5.65914 5.66551 5.70222 5.74139 5.78035 6.32475 6.33362 6.36455 6.41908 6.42241 6.45587 6.53463 6.61688 6.64501 14.56487 49.86368 49.86567 49.88297 49.91292 49.93011 49.93730 49.98651 66.83738 66.84802 66.86557 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 -0.731727 0.521238 0.510640 0.316549 -0.670201 0.377707 -0.894064 0.518953 0.304974 0.458524 -0.723973 0.431574 -0.666338 0.333979 0.330732 -0.749198 0.332616 0.428260 -0.682602 0.334720 0.325123 0.984948 -0.441964 -0.496635 -0.453835 -0.00000 1.74231256e+00 2.14987818e+00 -1.29289417e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4285 5.4644 -3.2862 7.7634 -38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994 25.2449 -14.9030 -10.3419 19.1148 -10.1894 -11.5994 97.9305 70.7900 -7.2576 16.6306 -22.1378 -25.2625 -12.3069 -16.6038 -14.4858 -6.8677 -873.2401 -1078.5237 -559.5017 162.1930 -135.8736 120.5316 -75.1065 -32.8426 -38.4011 -422.3668 -276.0688 -292.5010 -54.1728 -39.6479 34.1083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0747847 5.477E-9 1.763E-5 -4.691545,10.0880177,-5.3964727,-17.9071913,11.8399119,-7.968984 C01 [X(B1F3H14O7)] -0.6054912 2.9430941 -0.5484362 -0.000010824 -0.000003314 0.000027482 -0.000007233 -0.000000838 0.000013582 0.000006929 0.000021252 -0.000038580 -0.000005672 -0.000003447 0.000005095 -0.000007695 0.000034544 0.000003757 0.000023194 -0.000002292 0.000003931 0.000017295 -0.000018010 -0.000009523 -0.000020203 -0.000016326 -0.000005818 0.000011645 -0.000005553 0.000004018 0.000009220 -0.000016852 0.000026221 -0.000008326 0.000007760 -0.000023554 0.000008191 -0.000002970 0.000029911 -0.000008534 -0.000002251 -0.000043316 -0.000014099 -0.000008277 0.000014160 -0.000008402 -0.000002713 0.000003397 -0.000001609 0.000013538 0.000043151 -0.000008597 0.000013882 0.000005962 -0.000022966 -0.000017498 -0.000003401 0.000017058 0.000010527 -0.000039066 0.000002552 0.000011563 -0.000007363 0.000011973 0.000004100 0.000015428 -0.000015396 0.000041797 -0.000020445 -0.000010167 -0.000026868 -0.000013861 0.000025184 -0.000003323 -0.000012557 0.000016480 -0.000028431 0.000021390 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF168 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; Optimization 7H2O-BF3/ CONF168 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/CONF168/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 5 5 5 6 7 7 7 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 13 12 19 14 15 17 18 20 21 23 24 25 1.0222 1.0225 1.0364 1.5522 1.55 0.9662 0.9775 0.9718 1.7357 1.8475 1.4964 0.9792 1.4403 1.8174 0.9886 1.7394 0.9663 0.9663 0.9659 0.9907 0.9738 0.9655 1.4117 1.4619 1.4081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.3486 107.6459 106.8623 103.0682 102.4089 101.2281 108.3767 115.5004 112.8734 108.7913 103.0262 105.3558 81.9348 117.1055 119.8186 115.0255 116.6741 105.5117 111.1849 102.4237 105.797 100.9894 111.3836 105.1171 112.2744 111.2249 109.3638 106.5329 110.3639 106.9222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 1 7 11 5 1 1 5 1 7 11 5 2 3 6 8 10 12 18 2 3 6 8 10 12 18 11 16 13 7 13 19 16 11 16 13 7 13 19 16 22 10 1 4 3 3 7 22 10 1 4 3 3 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7239 170.2825 180.3055 175.5078 171.4922 172.2805 178.3373 182.4799 187.701 180.6937 178.9104 180.8432 176.5336 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 6 14 15 6 14 15 23 24 25 23 24 25 20 21 20 21 -153.4958 -25.9506 -37.4472 90.098 -167.9914 -56.9228 -53.6037 57.4649 -142.8588 105.1384 102.6376 -9.3652 29.8603 -82.1002 143.7585 -72.741 175.2986 41.1573 63.347 -52.2133 -42.0195 -157.5798 63.1357 178.8597 -55.6196 -64.4675 51.2565 176.7773 -175.3099 -56.037 61.8331 -49.8365 69.4364 -172.6934 -37.2526 -148.3489 75.5102 -35.5861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00097 0.00173 0.00209 0.00260 0.00303 0.00410 0.00494 0.00552 0.00649 0.00807 0.00850 0.00989 0.01057 0.01072 0.01178 0.01207 0.01301 0.01336 0.01440 0.01563 0.01668 0.01823 0.01878 0.02176 0.02309 0.02392 0.02450 0.02749 0.02955 0.03102 0.03224 0.03429 0.03506 0.04860 0.05168 0.05541 0.05860 0.06413 0.06906 0.07121 0.08004 0.08304 0.09064 0.10461 0.11909 0.15261 0.16348 0.19115 0.22037 0.27299 0.28812 0.32505 0.35038 0.36272 0.38578 0.40504 0.42850 0.44848 0.46976 0.47631 0.48601 0.49454 0.52276 0.52279 0.52483 0.52619 0.52639 1.32306 Angle between quadratic step and forces= 61.63 degrees. 1 2 3 0.00124516 0.00000211 0.00000000 0.00000219 0.00000078 0.00000078 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 1.93176 1.93228 1.95848 2.93324 2.92900 1.82592 1.84721 1.83642 3.27991 3.49134 2.82781 1.85044 2.72180 3.43433 1.86826 3.28703 1.82600 1.82600 1.82527 1.87215 1.84030 1.82449 2.66768 2.76268 2.66092 1.89104 1.87878 1.86510 1.79888 1.78737 1.76676 1.89153 2.01586 1.97001 1.89877 1.79815 1.83881 1.43003 2.04388 2.09123 2.00757 2.03635 1.84153 1.94054 1.78763 1.84651 1.76260 1.94401 1.83464 1.95956 1.94124 1.90876 1.85935 1.92621 1.86614 3.10530 3.06696 2.97199 3.14693 3.06319 2.99310 3.00686 3.11257 3.18488 3.27600 3.15370 3.12258 3.15631 3.08109 -2.67901 -0.45292 -0.65358 1.57251 -2.93200 -0.99349 -0.93556 1.00295 -2.49336 1.83501 1.79136 -0.16345 0.52116 -1.43292 2.50906 -1.26957 3.05954 0.71833 1.10561 -0.91129 -0.73338 -2.75029 1.10193 3.12169 -0.97074 -1.12517 0.89459 3.08535 -3.05974 -0.97803 1.07919 -0.86981 1.21189 -3.01407 -0.65018 -2.58918 1.31790 -0.62109 -0.00000 0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00039 -0.00002 0.00026 -0.00164 0.00001 -0.00006 0.00003 -0.00139 0.00024 -0.00001 -0.00008 -0.00009 0.00198 -0.00009 0.00139 0.00000 0.00001 0.00001 0.00017 0.00002 0.00003 0.00005 0.00008 0.00013 -0.00008 -0.00020 -0.00006 0.00004 0.00084 0.00020 0.00007 0.00024 -0.00001 0.00002 0.00097 0.00002 -0.00085 0.00351 -0.00012 -0.00202 -0.00082 -0.00005 0.00059 -0.00018 0.00007 -0.00086 -0.00277 -0.00007 0.00008 -0.00001 0.00001 0.00002 -0.00006 -0.00005 -0.00002 0.00003 0.00034 -0.00011 0.00074 0.00008 0.00040 -0.00010 0.00055 -0.00042 -0.00002 -0.00071 -0.00003 0.00002 0.00061 0.00085 0.00038 0.00062 -0.00099 -0.00052 -0.00123 -0.00076 -0.00041 -0.00066 0.00002 -0.00022 0.00129 0.00397 -0.00007 0.00087 0.00355 -0.00049 -0.00011 -0.00081 -0.00042 -0.00112 -0.00075 0.00262 -0.00016 -0.00112 0.00225 -0.00053 -0.00011 -0.00004 -0.00010 0.00018 0.00025 0.00019 0.00075 0.00226 0.00121 0.00272 -0.00008 0.00039 -0.00002 0.00026 -0.00164 0.00001 -0.00006 0.00003 -0.00139 0.00024 -0.00001 -0.00008 -0.00009 0.00198 -0.00009 0.00139 0.00000 0.00001 0.00001 0.00017 0.00002 0.00003 0.00005 0.00008 0.00013 -0.00008 -0.00020 -0.00006 0.00004 0.00084 0.00020 0.00007 0.00024 -0.00001 0.00002 0.00097 0.00002 -0.00085 0.00350 -0.00012 -0.00202 -0.00082 -0.00005 0.00059 -0.00018 0.00007 -0.00086 -0.00277 -0.00007 0.00008 -0.00001 0.00001 0.00002 -0.00006 -0.00005 -0.00002 0.00003 0.00035 -0.00011 0.00074 0.00008 0.00040 -0.00010 0.00055 -0.00042 -0.00002 -0.00071 -0.00003 0.00002 0.00061 0.00085 0.00038 0.00062 -0.00099 -0.00052 -0.00123 -0.00076 -0.00041 -0.00066 0.00002 -0.00023 0.00128 0.00397 -0.00007 0.00087 0.00355 -0.00049 -0.00011 -0.00081 -0.00042 -0.00112 -0.00075 0.00262 -0.00016 -0.00112 0.00225 -0.00053 -0.00011 -0.00004 -0.00010 0.00018 0.00025 0.00019 0.00075 0.00225 0.00121 0.00272 1.93168 1.93267 1.95846 2.93350 2.92736 1.82593 1.84715 1.83646 3.27852 3.49157 2.82779 1.85035 2.72172 3.43630 1.86817 3.28842 1.82600 1.82601 1.82527 1.87231 1.84031 1.82452 2.66773 2.76276 2.66105 1.89096 1.87858 1.86504 1.79892 1.78821 1.76696 1.89160 2.01610 1.97000 1.89879 1.79912 1.83883 1.42919 2.04738 2.09110 2.00555 2.03553 1.84147 1.94113 1.78745 1.84658 1.76174 1.94124 1.83457 1.95964 1.94123 1.90877 1.85937 1.92615 1.86610 3.10528 3.06699 2.97234 3.14681 3.06393 2.99319 3.00726 3.11248 3.18543 3.27558 3.15368 3.12186 3.15628 3.08111 -2.67840 -0.45207 -0.65320 1.57313 -2.93299 -0.99401 -0.93679 1.00219 -2.49377 1.83435 1.79139 -0.16368 0.52244 -1.42895 2.50899 -1.26870 3.06309 0.71784 1.10550 -0.91210 -0.73380 -2.75140 1.10117 3.12431 -0.97090 -1.12629 0.89685 3.08482 -3.05985 -0.97807 1.07909 -0.86964 1.21214 -3.01388 -0.64943 -2.58692 1.31911 -0.61838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.003999 0.001245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463828e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 808.6114233942 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) -0.0257091247 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.022245 0.000000 1.022517 1.657895 0.000000 3.029427 2.075859 3.709704 0.000000 3.912928 4.409351 3.296826 5.985365 0.000000 3.909134 4.568316 3.417531 6.225965 0.977501 0.000000 2.532750 3.006245 2.987942 4.145393 3.466186 3.090168 0.000000 1.036385 1.661741 1.653610 3.298970 3.530229 3.380723 1.496412 0.000000 3.665362 3.999722 3.233183 5.336833 0.971794 1.526261 2.979320 3.172135 0.000000 2.987047 3.654678 3.188119 5.033335 3.002848 2.402926 0.979210 2.030274 2.731558 0.000000 2.573800 1.552206 3.045057 0.966236 5.404742 5.734614 4.096145 3.036616 4.834462 4.878311 0.000000 2.942705 2.019537 3.226027 1.554655 4.982751 5.428109 4.069256 3.216277 4.323979 4.814184 0.988641 0.000000 4.242563 5.072035 4.083977 6.702793 2.810109 1.847536 2.794518 3.507907 3.065069 1.817367 6.409093 6.301621 0.000000 5.113175 5.895830 5.005710 7.396809 3.380038 2.444155 3.339347 4.299679 3.576020 2.392119 7.167186 7.006358 0.966277 0.000000 4.420812 5.351317 4.240946 7.107838 3.420141 2.474370 3.338417 3.818356 3.817799 2.411052 6.793898 6.801928 0.966276 1.538436 0.000000 2.570243 3.055459 1.549961 4.968267 2.719574 3.073543 4.012048 2.995893 3.019891 3.915835 4.161544 4.109819 4.225657 5.133706 4.354592 0.000000 3.068242 3.709925 2.101751 5.709616 3.174290 3.344888 4.506757 3.515757 3.675670 4.273269 4.925952 4.984156 4.280999 5.204634 4.203197 0.965889 0.000000 2.918270 3.443404 2.011111 5.282598 1.735654 2.167293 3.673003 3.007355 2.147959 3.431818 4.543157 4.328017 3.564000 4.405834 3.836654 0.990697 1.560582 0.000000 3.955311 3.307326 3.942290 3.160964 4.417778 5.055261 4.393383 3.951497 3.649099 4.972406 2.721056 1.739424 6.248960 6.828721 6.918781 4.343456 5.307056 4.236674 0.000000 3.684319 3.226571 3.699198 3.377578 3.752926 4.309375 3.626405 3.445921 2.890476 4.157942 3.028318 2.149368 5.426329 5.946367 6.154240 4.143751 5.090357 3.858564 0.973842 0.000000 4.774324 4.061852 4.857633 3.465615 5.200039 5.823454 4.989414 4.703642 4.369082 5.623477 3.239593 2.276484 6.960980 7.465132 7.681775 5.307634 6.271454 5.170047 0.965477 1.539780 0.000000 3.409241 3.514755 3.807712 4.084561 3.660776 3.524872 1.440316 2.483859 2.870937 2.032186 4.132010 3.820835 3.620022 3.938791 4.383691 4.686063 5.364169 4.222172 3.719535 2.840907 4.107142 0.000000 4.719572 4.910170 5.073518 5.385570 4.240675 3.949663 2.368275 3.729632 3.518029 2.559493 5.511191 5.158706 3.716005 3.674624 4.557971 5.809794 6.414402 5.200931 4.833985 3.902514 5.074260 1.411677 0.000000 3.595232 3.593292 3.650434 4.262862 2.830262 3.069749 2.395083 2.908069 1.878578 2.707557 4.048952 3.455884 3.891114 4.268500 4.726709 4.124555 4.924162 3.541913 2.781954 1.815143 3.246320 1.461946 2.303190 0.000000 3.623093 3.380421 4.254379 3.207421 4.839822 4.818737 2.324251 2.899108 3.995532 3.192244 3.541279 3.297609 4.925749 5.278374 5.602991 5.370358 6.115875 5.105499 3.493924 2.838586 3.666382 1.408096 2.314947 2.306166 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:-.7276,1.3318,-1.5417;-1.6841,1.0524,-1.3134;-.4396,2.0603,-.8846;-3.3316,-.2084,-1.3854;1.6271,1.348,1.5833;2.3013,1.1041,.9189;.7804,-.6575,-1.1139;-.1129,.5147,-1.3731;1.0318,.5799,1.5846;1.678,-.3228,-.9112;-3.112,.601,-.9054;-2.9974,.3237,.0367;3.2812,.4232,-.4916;3.9817,-.207,-.2774;3.6645,1.0236,-1.1445;.0567,3.07,.1816;.608,3.7557,-.2169;.6687,2.5169,.7303;-2.5599,-.0582,1.6763;-1.6729,-.439,1.5478;-3.0964,-.7814,2.0245;.2998,-1.599,-.1356;1.2392,-2.618,.133;.0232,-.9414,1.1405;-.914,-2.1566,-.581; 0.6966234 0.6115766 0.4473558 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= 1.63D-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 -860.074784743581 -860.074784744 1 8.572783969447e+02 -3.657484537020e+03 1.131534350815e+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= 3.52D+01 1.08D+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= 1.61D+00 1.27D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.89D-02 2.02D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.18D-05 7.50D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.53D-07 3.18D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.45D-10 1.05D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-13 3.53D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.776 0.267 93.269 0.805 -0.200 90.189 91.229 0.710 88.216 0.494 -0.942 84.535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4384.600S Tue Apr 25 06:29:37 2023 -24.64726 -24.63768 -24.63686 -19.17050 -19.14724 -19.13501 -19.13432 -19.13267 -19.12279 -19.11650 -6.85192 -1.19443 -1.15196 -1.14937 -1.07530 -1.03584 -1.02839 -1.02384 -1.01358 -1.00679 -1.00214 -0.57592 -0.57068 -0.56846 -0.54844 -0.54682 -0.54100 -0.53981 -0.53451 -0.51771 -0.49758 -0.49152 -0.44953 -0.43919 -0.42669 -0.41616 -0.41569 -0.40621 -0.40142 -0.39662 -0.39274 -0.38350 -0.37867 -0.36790 -0.35918 -0.34232 -0.33950 -0.33367 -0.32907 -0.32414 -0.32068 -0.00521 0.01466 0.02757 0.03277 0.05656 0.07497 0.08198 0.08462 0.09731 0.11521 0.11971 0.12578 0.13417 0.13918 0.14608 0.15123 0.15327 0.15964 0.16631 0.17461 0.17835 0.18875 0.19151 0.20130 0.20768 0.20870 0.21917 0.23147 0.23537 0.23988 0.24232 0.24618 0.25473 0.26184 0.26864 0.27037 0.27610 0.28328 0.28417 0.28819 0.29246 0.29733 0.30514 0.30900 0.31109 0.32535 0.33529 0.33800 0.35389 0.36191 0.36788 0.38885 0.39192 0.39613 0.41201 0.42964 0.43954 0.44499 0.48133 0.49242 0.50030 0.51175 0.52058 0.53240 0.53725 0.54773 0.55020 0.55759 0.58220 0.58501 0.59066 0.60112 0.60924 0.61736 0.64551 0.65728 0.67167 0.68004 0.72294 0.78902 0.92980 0.95174 0.96846 0.97229 0.97873 0.98216 0.99131 1.00221 1.00639 1.02085 1.02466 1.03704 1.05673 1.06323 1.07229 1.08680 1.09995 1.10410 1.11176 1.11434 1.13543 1.15609 1.16371 1.21336 1.23120 1.24577 1.26367 1.27275 1.29653 1.29829 1.30643 1.32155 1.32907 1.34888 1.35589 1.36182 1.37613 1.38007 1.40021 1.40609 1.41193 1.41329 1.42286 1.43627 1.45405 1.46212 1.46589 1.48849 1.49540 1.50643 1.53375 1.54038 1.57686 1.60010 1.61282 1.61956 1.63349 1.64695 1.66399 1.66783 1.69898 1.71011 1.71293 1.74656 1.76320 1.77364 1.82738 1.86348 1.88438 1.96408 1.98086 2.01534 2.01773 2.02142 2.04128 2.09329 2.12552 2.15322 2.19542 2.21071 2.21335 2.25465 2.28796 2.29585 2.33898 2.36569 2.39125 2.42595 2.44769 2.48538 2.55980 2.58290 2.60495 2.63405 2.64709 2.69330 2.72194 2.73484 2.75782 2.76655 2.78477 2.85180 2.85730 2.88766 3.08862 3.09242 3.09891 3.10705 3.11224 3.12485 3.13756 3.14671 3.15303 3.17159 3.17568 3.21464 3.23127 3.27794 3.29368 3.30173 3.31244 3.31720 3.32696 3.35624 3.51629 3.52632 3.68461 3.69136 3.69939 3.72154 3.72451 3.78661 3.80674 3.81909 3.82600 3.83163 3.84748 3.85499 3.87747 3.88739 3.89718 3.90963 3.91925 3.92455 3.93731 3.94582 3.94853 3.97197 4.09403 4.22224 4.23360 4.37652 4.64004 4.66219 4.97176 4.99151 4.99442 5.00624 5.01824 5.08980 5.14709 5.29789 5.37834 5.38993 5.40983 5.41644 5.47091 5.60746 5.61035 5.64000 5.65914 5.66551 5.70222 5.74139 5.78035 6.32475 6.33362 6.36455 6.41908 6.42241 6.45587 6.53463 6.61688 6.64501 14.56487 49.86368 49.86567 49.88297 49.91292 49.93011 49.93730 49.98651 66.83738 66.84802 66.86557 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 -0.731727 0.521238 0.510640 0.316549 -0.670201 0.377707 -0.894064 0.518953 0.304974 0.458524 -0.723974 0.431574 -0.666338 0.333979 0.330732 -0.749198 0.332616 0.428260 -0.682602 0.334721 0.325123 0.984948 -0.441963 -0.496635 -0.453835 -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 0.819104 0.012480 -0.435540 0.024150 -0.001627 0.011679 -0.022759 0.984948 -0.441963 -0.496635 -0.453835 -0.00000 1.74231288e+00 2.14987813e+00 -1.29289392e+00 9.67764479e+01 2.66890031e-01 9.32692238e+01 8.05416655e-01 -2.00373019e-01 9.01885331e+01 -17.4574 -7.4577 -0.0003 0.0005 0.0009 11.1204 28.9405 33.3200 50.4820 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 26.8993 32.8471 49.7994 55.1581 65.4601 70.3987 78.5885 90.9921 110.6001 152.7256 155.6207 162.4893 199.5161 225.8010 236.1186 250.7070 256.4693 267.8850 285.9973 290.1333 294.2261 309.0324 326.8807 338.9951 347.7150 366.8383 386.8676 448.4719 475.0652 494.8420 498.6186 512.7960 519.8147 574.4091 598.9714 661.1666 700.7640 730.4062 793.1827 804.5424 867.4329 889.7190 947.8715 981.5715 1003.3166 1041.1848 1244.6729 1337.5263 1596.4710 1598.4117 1628.0240 1631.2345 1654.2288 1709.2868 1744.3071 2421.0112 2618.5454 2783.2812 3281.8697 3329.1304 3501.6296 3565.0415 3640.8206 3705.4623 3777.7711 3813.2828 3820.8264 3830.9657 3858.9839 5.8336 6.2194 6.8120 8.0992 5.2159 6.2802 6.4220 6.5754 6.7899 5.2674 4.5301 7.2498 5.9898 5.4816 4.2195 3.8751 1.2030 1.2919 3.5795 1.7356 1.7607 1.2295 1.1647 1.1994 8.2356 1.1626 8.5110 1.0904 1.1703 2.4568 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0.000003785 0.000023218 -0.000002305 0.000003922 0.000017287 -0.000017948 -0.000009474 -0.000020182 -0.000016322 -0.000005817 0.000011645 -0.000005526 0.000003999 0.000009205 -0.000016831 0.000026186 -0.000008293 0.000007799 -0.000023548 0.000008184 -0.000003000 0.000029872 -0.000008536 -0.000002253 -0.000043310 -0.000014098 -0.000008276 0.000014161 -0.000008402 -0.000002714 0.000003397 -0.000001595 0.000013538 0.000043163 -0.000008600 0.000013890 0.000005963 -0.000022979 -0.000017511 -0.000003413 0.000017075 0.000010554 -0.000039063 0.000002531 0.000011568 -0.000007368 0.000011978 0.000004077 0.000015439 -0.000015394 0.000041775 -0.000020460 -0.000010213 -0.000026890 -0.000013881 0.000025219 -0.000003335 -0.000012590 0.000016502 -0.000028458 0.000021441 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; 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/ CONF168 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 51 808.6114233942 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) -0.0257091247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022245 0.000000 1.022517 1.657895 0.000000 3.029427 2.075859 3.709704 0.000000 3.912928 4.409351 3.296826 5.985365 0.000000 3.909134 4.568316 3.417531 6.225965 0.977501 0.000000 2.532750 3.006245 2.987942 4.145393 3.466186 3.090168 0.000000 1.036385 1.661741 1.653610 3.298970 3.530229 3.380723 1.496412 0.000000 3.665362 3.999722 3.233183 5.336833 0.971794 1.526261 2.979320 3.172135 0.000000 2.987047 3.654678 3.188119 5.033335 3.002848 2.402926 0.979210 2.030274 2.731558 0.000000 2.573800 1.552206 3.045057 0.966236 5.404742 5.734614 4.096145 3.036616 4.834462 4.878311 0.000000 2.942705 2.019537 3.226027 1.554655 4.982751 5.428109 4.069256 3.216277 4.323979 4.814184 0.988641 0.000000 4.242563 5.072035 4.083977 6.702793 2.810109 1.847536 2.794518 3.507907 3.065069 1.817367 6.409093 6.301621 0.000000 5.113175 5.895830 5.005710 7.396809 3.380038 2.444155 3.339347 4.299679 3.576020 2.392119 7.167186 7.006358 0.966277 0.000000 4.420812 5.351317 4.240946 7.107838 3.420141 2.474370 3.338417 3.818356 3.817799 2.411052 6.793898 6.801928 0.966276 1.538436 0.000000 2.570243 3.055459 1.549961 4.968267 2.719574 3.073543 4.012048 2.995893 3.019891 3.915835 4.161544 4.109819 4.225657 5.133706 4.354592 0.000000 3.068242 3.709925 2.101751 5.709616 3.174290 3.344888 4.506757 3.515757 3.675670 4.273269 4.925952 4.984156 4.280999 5.204634 4.203197 0.965889 0.000000 2.918270 3.443404 2.011111 5.282598 1.735654 2.167293 3.673003 3.007355 2.147959 3.431818 4.543157 4.328017 3.564000 4.405834 3.836654 0.990697 1.560582 0.000000 3.955311 3.307326 3.942290 3.160964 4.417778 5.055261 4.393383 3.951497 3.649099 4.972406 2.721056 1.739424 6.248960 6.828721 6.918781 4.343456 5.307056 4.236674 0.000000 3.684319 3.226571 3.699198 3.377578 3.752926 4.309375 3.626405 3.445921 2.890476 4.157942 3.028318 2.149368 5.426329 5.946367 6.154240 4.143751 5.090357 3.858564 0.973842 0.000000 4.774324 4.061852 4.857633 3.465615 5.200039 5.823454 4.989414 4.703642 4.369082 5.623477 3.239593 2.276484 6.960980 7.465132 7.681775 5.307634 6.271454 5.170047 0.965477 1.539780 0.000000 3.409241 3.514755 3.807712 4.084561 3.660776 3.524872 1.440316 2.483859 2.870937 2.032186 4.132010 3.820835 3.620022 3.938791 4.383691 4.686063 5.364169 4.222172 3.719535 2.840907 4.107142 0.000000 4.719572 4.910170 5.073518 5.385570 4.240675 3.949663 2.368275 3.729632 3.518029 2.559493 5.511191 5.158706 3.716005 3.674624 4.557971 5.809794 6.414402 5.200931 4.833985 3.902514 5.074260 1.411677 0.000000 3.595232 3.593292 3.650434 4.262862 2.830262 3.069749 2.395083 2.908069 1.878578 2.707557 4.048952 3.455884 3.891114 4.268500 4.726709 4.124555 4.924162 3.541913 2.781954 1.815143 3.246320 1.461946 2.303190 0.000000 3.623093 3.380421 4.254379 3.207421 4.839822 4.818737 2.324251 2.899108 3.995532 3.192244 3.541279 3.297609 4.925749 5.278374 5.602991 5.370358 6.115875 5.105499 3.493924 2.838586 3.666382 1.408096 2.314947 2.306166 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:-.7276,1.3318,-1.5417;-1.6841,1.0524,-1.3134;-.4396,2.0603,-.8846;-3.3316,-.2084,-1.3854;1.6271,1.348,1.5833;2.3013,1.1041,.9189;.7804,-.6575,-1.1139;-.1129,.5147,-1.3731;1.0318,.5799,1.5846;1.678,-.3228,-.9112;-3.112,.601,-.9054;-2.9974,.3237,.0367;3.2812,.4232,-.4916;3.9817,-.207,-.2774;3.6645,1.0236,-1.1445;.0567,3.07,.1816;.608,3.7557,-.2169;.6687,2.5169,.7303;-2.5599,-.0582,1.6763;-1.6729,-.439,1.5478;-3.0964,-.7814,2.0245;.2998,-1.599,-.1356;1.2392,-2.618,.133;.0232,-.9414,1.1405;-.914,-2.1566,-.581; 0.6966234 0.6115766 0.4473558 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= 1.63D-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 -860.074784743558 -860.074784744 1 8.572783875108e+02 -3.657484536519e+03 1.131534359747e+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. PT75.200S Tue Apr 25 06:29:48 2023 -24.64726 -24.63768 -24.63686 -19.17050 -19.14724 -19.13501 -19.13432 -19.13267 -19.12279 -19.11650 -6.85192 -1.19443 -1.15196 -1.14937 -1.07530 -1.03584 -1.02839 -1.02384 -1.01358 -1.00679 -1.00214 -0.57592 -0.57068 -0.56846 -0.54844 -0.54682 -0.54100 -0.53981 -0.53451 -0.51771 -0.49758 -0.49152 -0.44953 -0.43919 -0.42669 -0.41616 -0.41569 -0.40621 -0.40142 -0.39662 -0.39274 -0.38350 -0.37867 -0.36790 -0.35918 -0.34232 -0.33950 -0.33367 -0.32907 -0.32414 -0.32068 -0.00521 0.01466 0.02757 0.03277 0.05656 0.07497 0.08198 0.08462 0.09731 0.11521 0.11971 0.12578 0.13417 0.13918 0.14608 0.15123 0.15327 0.15964 0.16631 0.17461 0.17835 0.18875 0.19151 0.20130 0.20768 0.20870 0.21917 0.23147 0.23537 0.23988 0.24232 0.24618 0.25473 0.26184 0.26864 0.27037 0.27610 0.28328 0.28417 0.28819 0.29246 0.29733 0.30514 0.30900 0.31109 0.32535 0.33529 0.33800 0.35389 0.36191 0.36788 0.38885 0.39192 0.39613 0.41201 0.42964 0.43954 0.44499 0.48133 0.49242 0.50030 0.51175 0.52058 0.53240 0.53725 0.54773 0.55020 0.55759 0.58220 0.58501 0.59066 0.60112 0.60924 0.61736 0.64551 0.65728 0.67167 0.68004 0.72294 0.78902 0.92980 0.95174 0.96846 0.97229 0.97873 0.98216 0.99131 1.00221 1.00639 1.02085 1.02466 1.03704 1.05673 1.06323 1.07229 1.08680 1.09995 1.10410 1.11176 1.11434 1.13543 1.15609 1.16371 1.21336 1.23120 1.24577 1.26367 1.27275 1.29653 1.29829 1.30643 1.32155 1.32907 1.34888 1.35589 1.36182 1.37613 1.38007 1.40021 1.40609 1.41193 1.41329 1.42286 1.43627 1.45405 1.46212 1.46589 1.48849 1.49540 1.50643 1.53375 1.54038 1.57686 1.60010 1.61282 1.61956 1.63349 1.64695 1.66399 1.66783 1.69898 1.71011 1.71293 1.74656 1.76320 1.77364 1.82738 1.86348 1.88438 1.96408 1.98086 2.01534 2.01773 2.02142 2.04128 2.09329 2.12552 2.15322 2.19542 2.21071 2.21335 2.25465 2.28796 2.29585 2.33898 2.36569 2.39125 2.42595 2.44769 2.48538 2.55980 2.58290 2.60495 2.63405 2.64709 2.69330 2.72194 2.73484 2.75782 2.76655 2.78477 2.85180 2.85730 2.88766 3.08862 3.09242 3.09891 3.10705 3.11224 3.12485 3.13756 3.14671 3.15303 3.17159 3.17568 3.21464 3.23127 3.27794 3.29368 3.30173 3.31244 3.31720 3.32697 3.35624 3.51629 3.52632 3.68461 3.69136 3.69939 3.72154 3.72451 3.78661 3.80674 3.81909 3.82600 3.83163 3.84748 3.85499 3.87747 3.88739 3.89718 3.90963 3.91925 3.92455 3.93731 3.94582 3.94853 3.97197 4.09403 4.22224 4.23360 4.37652 4.64004 4.66219 4.97176 4.99151 4.99442 5.00624 5.01824 5.08980 5.14709 5.29790 5.37834 5.38993 5.40983 5.41644 5.47091 5.60746 5.61035 5.64000 5.65914 5.66551 5.70222 5.74139 5.78035 6.32475 6.33362 6.36455 6.41908 6.42241 6.45587 6.53463 6.61688 6.64501 14.56487 49.86368 49.86567 49.88297 49.91292 49.93011 49.93730 49.98651 66.83738 66.84802 66.86557 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 -0.731727 0.521238 0.510640 0.316549 -0.670201 0.377707 -0.894063 0.518953 0.304974 0.458524 -0.723973 0.431574 -0.666338 0.333979 0.330732 -0.749198 0.332616 0.428260 -0.682602 0.334720 0.325123 0.984948 -0.441963 -0.496635 -0.453835 -0.00000 4.4285 5.4644 -3.2862 7.7634 -38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994 25.2449 -14.9030 -10.3419 19.1148 -10.1894 -11.5994 97.9305 70.7900 -7.2576 16.6306 -22.1378 -25.2625 -12.3069 -16.6038 -14.4858 -6.8677 -873.2401 -1078.5237 -559.5018 162.1930 -135.8736 120.5316 -75.1065 -32.8426 -38.4011 -422.3668 -276.0688 -292.5010 -54.1728 -39.6479 34.1083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747847 RMSD=1.809e-09 Dipole=-0.6054912,2.9430943,-0.5484361 Quadrupole=-4.6915436,10.088017,-5.3964733,-17.9071912,11.8399121,-7.9689835 PG=C01 [X(B1F3H14O7)] 0 0.7255675259 1.5412838286 1.238646089 0 1.3763752148 0.8863066827 1.677325976 0 1.1461600392 1.8800439544 0.3703813982 0 1.9014930551 -0.6236107699 3.0015581702 0 0.0950278747 0.7405797303 -2.5392238923 0 -0.7881141657 1.1089290896 -2.3395051684 0 -1.3451423768 0.2430642516 0.5741075269 0 -0.1240325544 1.0100860841 0.9738790449 0 0.1234400059 -0.0670535612 -1.9994973931 0 -1.7646984596 0.7027518535 -0.181877334 0 2.3536043325 -0.1530454871 2.2889747641 0 2.4576583011 -0.8155097238 1.5625284996 0 -2.4120289916 1.6119598948 -1.6161457182 0 -3.2073102545 1.2344069007 -2.0144840596 0 -2.6093056898 2.5484761396 -1.4830741712 0 1.712429076 2.3023851637 -1.0092370683 0 1.5276557335 3.2325593913 -1.1924745167 0 1.1476396829 1.7861739685 -1.63853752 0 2.5143987137 -1.8097840658 0.1364168312 0 1.590586461 -1.7529167772 -0.1664127276 0 2.649190165 -2.7391978142 0.3603983807 0 -1.1431112643 -1.1624014657 0.3325274047 0 -2.3115934147 -1.7972983857 -0.1411669856 0 -0.110825555 -1.3825363783 -0.6790121249 0 -0.6954245311 -1.7799477736 1.5161437702 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; 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/ CONF168 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 51 808.6114233942 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) -0.0257091247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022245 0.000000 1.022517 1.657895 0.000000 3.029427 2.075859 3.709704 0.000000 3.912928 4.409351 3.296826 5.985365 0.000000 3.909134 4.568316 3.417531 6.225965 0.977501 0.000000 2.532750 3.006245 2.987942 4.145393 3.466186 3.090168 0.000000 1.036385 1.661741 1.653610 3.298970 3.530229 3.380723 1.496412 0.000000 3.665362 3.999722 3.233183 5.336833 0.971794 1.526261 2.979320 3.172135 0.000000 2.987047 3.654678 3.188119 5.033335 3.002848 2.402926 0.979210 2.030274 2.731558 0.000000 2.573800 1.552206 3.045057 0.966236 5.404742 5.734614 4.096145 3.036616 4.834462 4.878311 0.000000 2.942705 2.019537 3.226027 1.554655 4.982751 5.428109 4.069256 3.216277 4.323979 4.814184 0.988641 0.000000 4.242563 5.072035 4.083977 6.702793 2.810109 1.847536 2.794518 3.507907 3.065069 1.817367 6.409093 6.301621 0.000000 5.113175 5.895830 5.005710 7.396809 3.380038 2.444155 3.339347 4.299679 3.576020 2.392119 7.167186 7.006358 0.966277 0.000000 4.420812 5.351317 4.240946 7.107838 3.420141 2.474370 3.338417 3.818356 3.817799 2.411052 6.793898 6.801928 0.966276 1.538436 0.000000 2.570243 3.055459 1.549961 4.968267 2.719574 3.073543 4.012048 2.995893 3.019891 3.915835 4.161544 4.109819 4.225657 5.133706 4.354592 0.000000 3.068242 3.709925 2.101751 5.709616 3.174290 3.344888 4.506757 3.515757 3.675670 4.273269 4.925952 4.984156 4.280999 5.204634 4.203197 0.965889 0.000000 2.918270 3.443404 2.011111 5.282598 1.735654 2.167293 3.673003 3.007355 2.147959 3.431818 4.543157 4.328017 3.564000 4.405834 3.836654 0.990697 1.560582 0.000000 3.955311 3.307326 3.942290 3.160964 4.417778 5.055261 4.393383 3.951497 3.649099 4.972406 2.721056 1.739424 6.248960 6.828721 6.918781 4.343456 5.307056 4.236674 0.000000 3.684319 3.226571 3.699198 3.377578 3.752926 4.309375 3.626405 3.445921 2.890476 4.157942 3.028318 2.149368 5.426329 5.946367 6.154240 4.143751 5.090357 3.858564 0.973842 0.000000 4.774324 4.061852 4.857633 3.465615 5.200039 5.823454 4.989414 4.703642 4.369082 5.623477 3.239593 2.276484 6.960980 7.465132 7.681775 5.307634 6.271454 5.170047 0.965477 1.539780 0.000000 3.409241 3.514755 3.807712 4.084561 3.660776 3.524872 1.440316 2.483859 2.870937 2.032186 4.132010 3.820835 3.620022 3.938791 4.383691 4.686063 5.364169 4.222172 3.719535 2.840907 4.107142 0.000000 4.719572 4.910170 5.073518 5.385570 4.240675 3.949663 2.368275 3.729632 3.518029 2.559493 5.511191 5.158706 3.716005 3.674624 4.557971 5.809794 6.414402 5.200931 4.833985 3.902514 5.074260 1.411677 0.000000 3.595232 3.593292 3.650434 4.262862 2.830262 3.069749 2.395083 2.908069 1.878578 2.707557 4.048952 3.455884 3.891114 4.268500 4.726709 4.124555 4.924162 3.541913 2.781954 1.815143 3.246320 1.461946 2.303190 0.000000 3.623093 3.380421 4.254379 3.207421 4.839822 4.818737 2.324251 2.899108 3.995532 3.192244 3.541279 3.297609 4.925749 5.278374 5.602991 5.370358 6.115875 5.105499 3.493924 2.838586 3.666382 1.408096 2.314947 2.306166 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:-.7276,1.3318,-1.5417;-1.6841,1.0524,-1.3134;-.4396,2.0603,-.8846;-3.3316,-.2084,-1.3854;1.6271,1.348,1.5833;2.3013,1.1041,.9189;.7804,-.6575,-1.1139;-.1129,.5147,-1.3731;1.0318,.5799,1.5846;1.678,-.3228,-.9112;-3.112,.601,-.9054;-2.9974,.3237,.0367;3.2812,.4232,-.4916;3.9817,-.207,-.2774;3.6645,1.0236,-1.1445;.0567,3.07,.1816;.608,3.7557,-.2169;.6687,2.5169,.7303;-2.5599,-.0582,1.6763;-1.6729,-.439,1.5478;-3.0964,-.7814,2.0245;.2998,-1.599,-.1356;1.2392,-2.618,.133;.0232,-.9414,1.1405;-.914,-2.1566,-.581; 0.6966234 0.6115766 0.4473558 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= 1.63D-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 -860.074784743557 -860.074784744 1 8.572783875108e+02 -3.657484536519e+03 1.131534359747e+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 7.7370 160.25 0.0121 0.000 51 52 0.69172 -859.790454409 2 Singlet-A 7.8419 158.10 0.0513 0.000 50 52 0.68693 3 Singlet-A 7.9591 155.78 0.0493 0.000 49 52 0.62556 49 53 -0.28468 4 Singlet-A 8.1270 152.56 0.0153 0.000 46 52 -0.17613 47 52 -0.17690 47 53 -0.17384 48 52 0.59847 48 54 0.10001 5 Singlet-A 8.1679 151.79 0.0809 0.000 46 52 0.32259 46 53 0.22834 47 52 0.48156 48 52 0.24712 48 53 -0.13579 6 Singlet-A 8.3335 148.78 0.0912 0.000 46 52 0.51093 47 52 -0.38276 47 53 0.13545 48 53 0.15664 7 Singlet-A 8.4214 147.22 0.0010 0.000 50 53 -0.24523 51 53 0.65324 8 Singlet-A 8.5690 144.69 0.0013 0.000 50 53 0.64985 51 53 0.23732 9 Singlet-A 8.6628 143.12 0.0160 0.000 49 52 0.30503 49 53 0.62070 10 Singlet-A 8.7688 141.39 0.0252 0.000 45 52 0.55446 46 53 -0.13437 47 52 0.12234 48 53 0.21277 50 54 -0.10895 51 54 0.28050 11 Singlet-A 8.7914 141.03 0.0013 0.000 45 52 -0.26302 48 53 -0.10225 50 54 -0.17652 51 54 0.60496 12 Singlet-A 8.8404 140.25 0.0116 0.000 45 52 -0.23681 46 52 -0.13744 47 52 0.15023 47 53 0.14373 48 52 0.15662 48 53 0.52964 51 55 -0.21649 13 Singlet-A 8.8617 139.91 0.0129 0.000 48 53 0.18658 50 54 0.15522 50 55 -0.25893 51 55 0.57650 14 Singlet-A 8.8965 139.36 0.0172 0.000 50 54 0.61640 50 55 0.14961 50 56 0.11431 51 54 0.15660 51 55 -0.12713 51 56 0.10258 15 Singlet-A 8.9544 138.46 0.0049 0.000 45 52 0.16970 46 52 -0.22579 46 53 0.21610 47 52 -0.12638 47 53 0.55182 48 53 -0.12584 16 Singlet-A 9.0281 137.33 0.0046 0.000 44 52 0.64437 46 53 0.10433 50 55 0.16990 17 Singlet-A 9.0433 137.10 0.0022 0.000 46 53 -0.28448 47 53 0.11770 50 55 0.52029 51 55 0.25763 18 Singlet-A 9.0484 137.02 0.0073 0.000 44 52 -0.20285 46 53 0.46427 47 53 -0.21145 48 53 0.15470 48 54 0.11089 50 55 0.27147 51 55 0.13606 19 Singlet-A 9.1164 136.00 0.0044 0.000 46 53 -0.11768 47 53 0.10360 49 54 0.58880 49 55 -0.32927 20 Singlet-A 9.1459 135.56 0.0269 0.000 46 54 0.10129 47 54 -0.16353 48 54 0.51212 48 56 0.18442 49 54 0.11403 49 55 0.24943 PT3489.500S Tue Apr 25 06:37:06 2023 -24.64726 -24.63768 -24.63686 -19.17050 -19.14724 -19.13501 -19.13432 -19.13267 -19.12279 -19.11650 -6.85192 -1.19443 -1.15196 -1.14937 -1.07530 -1.03584 -1.02839 -1.02384 -1.01358 -1.00679 -1.00214 -0.57592 -0.57068 -0.56846 -0.54844 -0.54682 -0.54100 -0.53981 -0.53451 -0.51771 -0.49758 -0.49152 -0.44953 -0.43919 -0.42669 -0.41616 -0.41569 -0.40621 -0.40142 -0.39662 -0.39274 -0.38350 -0.37867 -0.36790 -0.35918 -0.34232 -0.33950 -0.33367 -0.32907 -0.32414 -0.32068 -0.00521 0.01466 0.02757 0.03277 0.05656 0.07497 0.08198 0.08462 0.09731 0.11521 0.11971 0.12578 0.13417 0.13918 0.14608 0.15123 0.15327 0.15964 0.16631 0.17461 0.17835 0.18875 0.19151 0.20130 0.20768 0.20870 0.21917 0.23147 0.23537 0.23988 0.24232 0.24618 0.25473 0.26184 0.26864 0.27037 0.27610 0.28328 0.28417 0.28819 0.29246 0.29733 0.30514 0.30900 0.31109 0.32535 0.33529 0.33800 0.35389 0.36191 0.36788 0.38885 0.39192 0.39613 0.41201 0.42964 0.43954 0.44499 0.48133 0.49242 0.50030 0.51175 0.52058 0.53240 0.53725 0.54773 0.55020 0.55759 0.58220 0.58501 0.59066 0.60112 0.60924 0.61736 0.64551 0.65728 0.67167 0.68004 0.72294 0.78902 0.92980 0.95174 0.96846 0.97229 0.97873 0.98216 0.99131 1.00221 1.00639 1.02085 1.02466 1.03704 1.05673 1.06323 1.07229 1.08680 1.09995 1.10410 1.11176 1.11434 1.13543 1.15609 1.16371 1.21336 1.23120 1.24577 1.26367 1.27275 1.29653 1.29829 1.30643 1.32155 1.32907 1.34888 1.35589 1.36182 1.37613 1.38007 1.40021 1.40609 1.41193 1.41329 1.42286 1.43627 1.45405 1.46212 1.46589 1.48849 1.49540 1.50643 1.53375 1.54038 1.57686 1.60010 1.61282 1.61956 1.63349 1.64695 1.66399 1.66783 1.69898 1.71011 1.71293 1.74656 1.76320 1.77364 1.82738 1.86348 1.88438 1.96408 1.98086 2.01534 2.01773 2.02142 2.04128 2.09329 2.12552 2.15322 2.19542 2.21071 2.21335 2.25465 2.28796 2.29585 2.33898 2.36569 2.39125 2.42595 2.44769 2.48538 2.55980 2.58290 2.60495 2.63405 2.64709 2.69330 2.72194 2.73484 2.75782 2.76655 2.78477 2.85180 2.85730 2.88766 3.08862 3.09242 3.09891 3.10705 3.11224 3.12485 3.13756 3.14671 3.15303 3.17159 3.17568 3.21464 3.23127 3.27794 3.29368 3.30173 3.31244 3.31720 3.32697 3.35624 3.51629 3.52632 3.68461 3.69136 3.69939 3.72154 3.72451 3.78661 3.80674 3.81909 3.82600 3.83163 3.84748 3.85499 3.87747 3.88739 3.89718 3.90963 3.91925 3.92455 3.93731 3.94582 3.94853 3.97197 4.09403 4.22224 4.23360 4.37652 4.64004 4.66219 4.97176 4.99151 4.99442 5.00624 5.01824 5.08980 5.14709 5.29790 5.37834 5.38993 5.40983 5.41644 5.47091 5.60746 5.61035 5.64000 5.65914 5.66551 5.70222 5.74139 5.78035 6.32475 6.33362 6.36455 6.41908 6.42241 6.45587 6.53463 6.61688 6.64501 14.56487 49.86368 49.86567 49.88297 49.91292 49.93011 49.93730 49.98651 66.83738 66.84802 66.86557 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 -0.731727 0.521238 0.510640 0.316549 -0.670201 0.377707 -0.894063 0.518953 0.304974 0.458524 -0.723973 0.431574 -0.666338 0.333979 0.330732 -0.749198 0.332616 0.428260 -0.682602 0.334720 0.325123 0.984948 -0.441963 -0.496635 -0.453835 -0.00000 4.4285 5.4644 -3.2862 7.7634 -38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994 25.2449 -14.9030 -10.3419 19.1148 -10.1894 -11.5994 97.9305 70.7900 -7.2576 16.6306 -22.1378 -25.2625 -12.3069 -16.6038 -14.4858 -6.8677 -873.2401 -1078.5237 -559.5018 162.1930 -135.8736 120.5316 -75.1065 -32.8426 -38.4011 -422.3668 -276.0688 -292.5010 -54.1728 -39.6479 34.1083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747847 RMSD=1.809e-09 PG=C01 [X(B1F3H14O7)] 0 0.7255675259 1.5412838286 1.238646089 0 1.3763752148 0.8863066827 1.677325976 0 1.1461600392 1.8800439544 0.3703813982 0 1.9014930551 -0.6236107699 3.0015581702 0 0.0950278747 0.7405797303 -2.5392238923 0 -0.7881141657 1.1089290896 -2.3395051684 0 -1.3451423768 0.2430642516 0.5741075269 0 -0.1240325544 1.0100860841 0.9738790449 0 0.1234400059 -0.0670535612 -1.9994973931 0 -1.7646984596 0.7027518535 -0.181877334 0 2.3536043325 -0.1530454871 2.2889747641 0 2.4576583011 -0.8155097238 1.5625284996 0 -2.4120289916 1.6119598948 -1.6161457182 0 -3.2073102545 1.2344069007 -2.0144840596 0 -2.6093056898 2.5484761396 -1.4830741712 0 1.712429076 2.3023851637 -1.0092370683 0 1.5276557335 3.2325593913 -1.1924745167 0 1.1476396829 1.7861739685 -1.63853752 0 2.5143987137 -1.8097840658 0.1364168312 0 1.590586461 -1.7529167772 -0.1664127276 0 2.649190165 -2.7391978142 0.3603983807 0 -1.1431112643 -1.1624014657 0.3325274047 0 -2.3115934147 -1.7972983857 -0.1411669856 0 -0.110825555 -1.3825363783 -0.6790121249 0 -0.6954245311 -1.7799477736 1.5161437702 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:.7256,1.5413,1.2386;1.3764,.8863,1.6773;1.1462,1.88,.3704;1.9015,-.6236,3.0016;.095,.7406,-2.5392;-.7881,1.1089,-2.3395;-1.3451,.2431,.5741;-.124,1.0101,.9739;.1234,-.0671,-1.9995;-1.7647,.7028,-.1819;2.3536,-.153,2.289;2.4577,-.8155,1.5625;-2.412,1.612,-1.6161;-3.2073,1.2344,-2.0145;-2.6093,2.5485,-1.4831;1.7124,2.3024,-1.0092;1.5277,3.2326,-1.1925;1.1476,1.7862,-1.6385;2.5144,-1.8098,.1364;1.5906,-1.7529,-.1664;2.6492,-2.7392,.3604;-1.1431,-1.1624,.3325;-2.3116,-1.7973,-.1412;-.1108,-1.3825,-.679;-.6954,-1.7799,1.5161; 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/ CONF168 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 51 808.6114233942 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) -0.0257091247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022245 0.000000 1.022517 1.657895 0.000000 3.029427 2.075859 3.709704 0.000000 3.912928 4.409351 3.296826 5.985365 0.000000 3.909134 4.568316 3.417531 6.225965 0.977501 0.000000 2.532750 3.006245 2.987942 4.145393 3.466186 3.090168 0.000000 1.036385 1.661741 1.653610 3.298970 3.530229 3.380723 1.496412 0.000000 3.665362 3.999722 3.233183 5.336833 0.971794 1.526261 2.979320 3.172135 0.000000 2.987047 3.654678 3.188119 5.033335 3.002848 2.402926 0.979210 2.030274 2.731558 0.000000 2.573800 1.552206 3.045057 0.966236 5.404742 5.734614 4.096145 3.036616 4.834462 4.878311 0.000000 2.942705 2.019537 3.226027 1.554655 4.982751 5.428109 4.069256 3.216277 4.323979 4.814184 0.988641 0.000000 4.242563 5.072035 4.083977 6.702793 2.810109 1.847536 2.794518 3.507907 3.065069 1.817367 6.409093 6.301621 0.000000 5.113175 5.895830 5.005710 7.396809 3.380038 2.444155 3.339347 4.299679 3.576020 2.392119 7.167186 7.006358 0.966277 0.000000 4.420812 5.351317 4.240946 7.107838 3.420141 2.474370 3.338417 3.818356 3.817799 2.411052 6.793898 6.801928 0.966276 1.538436 0.000000 2.570243 3.055459 1.549961 4.968267 2.719574 3.073543 4.012048 2.995893 3.019891 3.915835 4.161544 4.109819 4.225657 5.133706 4.354592 0.000000 3.068242 3.709925 2.101751 5.709616 3.174290 3.344888 4.506757 3.515757 3.675670 4.273269 4.925952 4.984156 4.280999 5.204634 4.203197 0.965889 0.000000 2.918270 3.443404 2.011111 5.282598 1.735654 2.167293 3.673003 3.007355 2.147959 3.431818 4.543157 4.328017 3.564000 4.405834 3.836654 0.990697 1.560582 0.000000 3.955311 3.307326 3.942290 3.160964 4.417778 5.055261 4.393383 3.951497 3.649099 4.972406 2.721056 1.739424 6.248960 6.828721 6.918781 4.343456 5.307056 4.236674 0.000000 3.684319 3.226571 3.699198 3.377578 3.752926 4.309375 3.626405 3.445921 2.890476 4.157942 3.028318 2.149368 5.426329 5.946367 6.154240 4.143751 5.090357 3.858564 0.973842 0.000000 4.774324 4.061852 4.857633 3.465615 5.200039 5.823454 4.989414 4.703642 4.369082 5.623477 3.239593 2.276484 6.960980 7.465132 7.681775 5.307634 6.271454 5.170047 0.965477 1.539780 0.000000 3.409241 3.514755 3.807712 4.084561 3.660776 3.524872 1.440316 2.483859 2.870937 2.032186 4.132010 3.820835 3.620022 3.938791 4.383691 4.686063 5.364169 4.222172 3.719535 2.840907 4.107142 0.000000 4.719572 4.910170 5.073518 5.385570 4.240675 3.949663 2.368275 3.729632 3.518029 2.559493 5.511191 5.158706 3.716005 3.674624 4.557971 5.809794 6.414402 5.200931 4.833985 3.902514 5.074260 1.411677 0.000000 3.595232 3.593292 3.650434 4.262862 2.830262 3.069749 2.395083 2.908069 1.878578 2.707557 4.048952 3.455884 3.891114 4.268500 4.726709 4.124555 4.924162 3.541913 2.781954 1.815143 3.246320 1.461946 2.303190 0.000000 3.623093 3.380421 4.254379 3.207421 4.839822 4.818737 2.324251 2.899108 3.995532 3.192244 3.541279 3.297609 4.925749 5.278374 5.602991 5.370358 6.115875 5.105499 3.493924 2.838586 3.666382 1.408096 2.314947 2.306166 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:-.7276,1.3318,-1.5417;-1.6841,1.0524,-1.3134;-.4396,2.0603,-.8846;-3.3316,-.2084,-1.3854;1.6271,1.348,1.5833;2.3013,1.1041,.9189;.7804,-.6575,-1.1139;-.1129,.5147,-1.3731;1.0318,.5799,1.5846;1.678,-.3228,-.9112;-3.112,.601,-.9054;-2.9974,.3237,.0367;3.2812,.4232,-.4916;3.9817,-.207,-.2774;3.6645,1.0236,-1.1445;.0567,3.07,.1816;.608,3.7557,-.2169;.6687,2.5169,.7303;-2.5599,-.0582,1.6763;-1.6729,-.439,1.5478;-3.0964,-.7814,2.0245;.2998,-1.599,-.1356;1.2392,-2.618,.133;.0232,-.9414,1.1405;-.914,-2.1566,-.581; 0.6966234 0.6115766 0.4473558 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= 3.88D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080224677076 -860.114651242970 -0.034426565893 -860.114804509534 -0.000153266564 -860.114957718074 -0.000153208540 -860.114965557905 -0.000007839831 -860.114966405419 -0.000000847514 -860.114966425112 -0.000000019693 -860.114966433722 -0.000000008611 -860.114966433730 -0.000000000008 -860.114966433783 -0.000000000053 -860.114966434 10 8.571648500481e+02 -3.657734678398e+03 1.131857857399e+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. PT1573.300S Tue Apr 25 06:40:25 2023 -24.64541 -24.63574 -24.63503 -19.16988 -19.14687 -19.13469 -19.13403 -19.13238 -19.12261 -19.11454 -6.84183 -1.19078 -1.14919 -1.14627 -1.07416 -1.03494 -1.02726 -1.02268 -1.01237 -1.00561 -0.99958 -0.57335 -0.56935 -0.56651 -0.54745 -0.54520 -0.53971 -0.53834 -0.53315 -0.51532 -0.49478 -0.48860 -0.44886 -0.43867 -0.42594 -0.41542 -0.41502 -0.40552 -0.40144 -0.39624 -0.39240 -0.38271 -0.37807 -0.36709 -0.35821 -0.34251 -0.33959 -0.33372 -0.32928 -0.32409 -0.32029 -0.00574 0.01396 0.02704 0.03184 0.05478 0.07305 0.07953 0.08261 0.09512 0.11350 0.11760 0.12411 0.13258 0.13750 0.14438 0.14773 0.14992 0.15740 0.16381 0.17147 0.17547 0.18520 0.18759 0.19639 0.20082 0.20479 0.21384 0.22649 0.22925 0.23300 0.23598 0.23741 0.24886 0.25354 0.25751 0.26626 0.27011 0.27491 0.27598 0.27885 0.28373 0.28688 0.29997 0.30280 0.30587 0.31116 0.32267 0.32575 0.34017 0.34230 0.36056 0.37856 0.38398 0.38942 0.39372 0.40873 0.41786 0.42454 0.43880 0.45250 0.46593 0.47496 0.48461 0.49056 0.49790 0.51128 0.51453 0.52755 0.52921 0.53321 0.54570 0.55030 0.55851 0.56511 0.57275 0.58455 0.58866 0.59915 0.60740 0.62673 0.63125 0.63789 0.65224 0.65555 0.66118 0.67172 0.68549 0.69952 0.71417 0.72557 0.73900 0.74772 0.75736 0.76467 0.77955 0.78961 0.80435 0.82389 0.82710 0.83824 0.85595 0.86659 0.87075 0.87970 0.89282 0.90335 0.91902 0.92244 0.92932 0.93748 0.94269 0.94315 0.95998 0.96994 0.97985 0.99634 1.00219 1.02183 1.02802 1.03394 1.04312 1.04606 1.05809 1.06383 1.07316 1.07767 1.08030 1.09405 1.09923 1.10748 1.12340 1.13020 1.13522 1.13730 1.14571 1.16156 1.16977 1.17808 1.18811 1.19390 1.20844 1.20991 1.22082 1.23363 1.23777 1.24080 1.26181 1.27452 1.27461 1.28528 1.28843 1.30603 1.31858 1.32174 1.34159 1.34914 1.35832 1.35913 1.37232 1.37822 1.38941 1.39048 1.40250 1.41372 1.42873 1.44284 1.44433 1.44772 1.46168 1.46516 1.46958 1.48875 1.50564 1.52093 1.52962 1.53886 1.56219 1.57182 1.58016 1.58723 1.59503 1.60406 1.61054 1.62796 1.64413 1.65317 1.66908 1.67132 1.69479 1.71065 1.71927 1.72283 1.75004 1.77174 1.78650 1.80086 1.81224 1.83904 1.85085 1.86782 1.88065 1.89286 1.91605 1.96294 1.98461 1.99207 2.03396 2.05568 2.05698 2.11337 2.12892 2.22163 2.23668 2.26130 2.27267 2.27546 2.29389 2.31526 2.32095 2.36560 2.37547 2.39904 2.52205 2.55364 2.59446 2.66927 2.69261 2.70575 2.73007 2.75267 2.75737 2.78276 2.79106 2.80754 2.81135 2.84794 2.85667 2.88247 2.90979 2.92892 2.96240 3.01092 3.03116 3.09657 3.12941 3.13306 3.15568 3.17781 3.20339 3.21761 3.22949 3.25355 3.27188 3.29107 3.30171 3.32015 3.33243 3.33773 3.35836 3.37365 3.39910 3.41058 3.41175 3.43462 3.44706 3.45385 3.46544 3.47417 3.48236 3.49163 3.50868 3.51706 3.52415 3.56534 3.58469 3.62007 3.62475 3.65299 3.71194 3.73471 3.74662 3.78621 3.80868 3.85703 3.91578 3.96205 3.97242 3.99268 4.01665 4.02725 4.03157 4.04209 4.10113 4.11831 4.13483 4.16084 4.16419 4.18138 4.18932 4.21198 4.22727 4.28049 4.30171 4.32660 4.34442 4.34711 4.37731 4.39202 4.42812 4.56782 4.62929 4.64014 4.64290 4.64950 4.66333 4.67217 4.68590 4.68997 4.70237 4.71133 4.72158 4.74962 4.76788 4.79457 4.81029 4.82020 4.83527 4.85273 4.86840 4.88196 4.89707 4.91047 4.92956 4.94786 4.95685 4.96951 4.98262 5.02470 5.03498 5.04215 5.06163 5.07839 5.09428 5.10678 5.11814 5.13957 5.15950 5.16688 5.18103 5.18540 5.19224 5.23095 5.23473 5.27498 5.28341 5.29923 5.30472 5.30611 5.33196 5.33438 5.34552 5.36778 5.38740 5.38949 5.39700 5.41757 5.43163 5.45015 5.45413 5.47289 5.48237 5.48635 5.51032 5.51724 5.54350 5.55462 5.56329 5.57928 5.59462 5.59853 5.60510 5.61148 5.63984 5.65506 5.66364 5.70669 5.71888 5.73350 5.75403 5.76313 5.78222 5.81827 5.83821 5.87080 5.89248 5.92578 5.95762 5.97079 6.12041 6.39150 6.45473 6.47902 6.49413 6.52647 6.63571 6.65355 6.65832 6.66000 6.68912 6.70538 6.71973 6.73027 6.74436 6.76641 6.77141 6.84352 6.86302 6.87145 6.93169 6.94008 6.95042 6.95761 6.98748 6.99324 6.99865 7.01055 7.02771 7.03603 7.05737 7.08305 7.11041 7.12082 7.13692 7.17793 7.23063 7.32346 7.36855 7.39412 7.43394 7.44465 7.65340 8.04063 8.06951 14.37663 14.37776 14.38718 14.39258 14.39571 14.40092 14.40837 14.41125 14.42210 14.42246 14.43216 14.43296 14.44376 14.45124 14.45571 14.46106 14.46977 14.48380 14.50942 14.53625 14.57706 14.66571 14.66869 14.67115 14.67889 14.69080 14.70366 14.86166 14.87447 14.97550 15.04257 15.05023 15.06816 15.07641 15.09500 16.01366 19.33452 19.35643 19.36898 19.37161 19.37544 19.39645 19.42616 19.44254 19.46400 19.47670 19.49479 19.56697 19.58139 19.62752 19.63386 49.99490 50.00580 50.01842 50.03542 50.05544 50.06257 50.18761 66.99549 67.06108 67.07693 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 -0.950938 0.624458 0.617160 0.283187 -0.769315 0.424988 -1.179046 0.721618 0.325611 0.476987 -0.793699 0.511953 -0.589614 0.289225 0.292979 -0.838692 0.302720 0.516699 -0.736462 0.397191 0.296974 1.204585 -0.481283 -0.484791 -0.462495 -0.00000 4.2113 5.6996 -3.2205 7.7841 -38.4131 -78.0066 -73.3936 18.2853 -9.8626 -11.3128 24.8580 -14.7355 -10.1225 18.2853 -9.8626 -11.3128 94.6874 71.4759 -7.2050 15.5378 -20.1629 -24.7383 -12.4612 -15.3150 -14.0810 -6.6546 -873.6484 -1072.4602 -554.8120 154.9224 -132.5662 116.3747 -73.8939 -31.0750 -37.0674 -418.8981 -273.4819 -289.7821 -53.2707 -38.6097 33.3361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF168water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1149664 RMSD=2.496e-09 Dipole=-0.4810354,2.9750633,-0.5444899 Quadrupole=-4.3352513,9.5985298,-5.2632785,-17.4296701,11.7028812,-7.6398965 PG=C01 [X(B1F3H14O7)] 0 0.7255675259 1.5412838286 1.238646089 0 1.3763752148 0.8863066827 1.677325976 0 1.1461600392 1.8800439544 0.3703813982 0 1.9014930551 -0.6236107699 3.0015581702 0 0.0950278747 0.7405797303 -2.5392238923 0 -0.7881141657 1.1089290896 -2.3395051684 0 -1.3451423768 0.2430642516 0.5741075269 0 -0.1240325544 1.0100860841 0.9738790449 0 0.1234400059 -0.0670535612 -1.9994973931 0 -1.7646984596 0.7027518535 -0.181877334 0 2.3536043325 -0.1530454871 2.2889747641 0 2.4576583011 -0.8155097238 1.5625284996 0 -2.4120289916 1.6119598948 -1.6161457182 0 -3.2073102545 1.2344069007 -2.0144840596 0 -2.6093056898 2.5484761396 -1.4830741712 0 1.712429076 2.3023851637 -1.0092370683 0 1.5276557335 3.2325593913 -1.1924745167 0 1.1476396829 1.7861739685 -1.63853752 0 2.5143987137 -1.8097840658 0.1364168312 0 1.590586461 -1.7529167772 -0.1664127276 0 2.649190165 -2.7391978142 0.3603983807 0 -1.1431112643 -1.1624014657 0.3325274047 0 -2.3115934147 -1.7972983857 -0.1411669856 0 -0.110825555 -1.3825363783 -0.6790121249 0 -0.6954245311 -1.7799477736 1.5161437702