Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF33 gas 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 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:.6623,2.0315,.3017;.2522,2.1404,1.1959;1.7433,1.3373,.2769;-1.6419,1.864,2.1839;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2656,-.831;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6068,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7094,.4132,.8015;-2.2987,-1.6038,-.2056;-.7793,-.7236,1.2666; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071825/Gau-9469.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071825/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF33/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF33 gas 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 7 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 17 18 20 21 23 24 25 0.9897 1.285 0.9882 1.7293 1.1285 0.9646 0.959 0.9766 1.6382 1.7116 0.9621 1.7132 1.4982 1.817 0.9613 0.9711 0.9678 1.5793 1.0153 1.0018 0.9876 0.9596 1.3941 1.3767 1.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 2 2 3 1 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 11 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 115.1751 104.0017 105.016 164.4145 106.7074 116.0724 103.9346 110.5871 106.3669 110.8128 109.4674 109.4483 110.1132 158.3962 102.4469 105.2371 103.0169 103.1552 102.5039 105.7581 108.1189 107.9013 104.9358 106.7653 131.5843 106.1538 109.4458 109.9808 106.247 111.5898 109.0793 110.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 13 5 7 1 1 13 5 7 3 8 17 18 20 3 8 17 18 20 16 7 16 16 19 16 7 16 16 19 15 4 4 7 3 15 4 4 7 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2364 177.6646 167.8499 173.2522 173.5231 193.3773 191.1463 171.8096 177.3662 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 8 2 2 2 3 3 3 2 2 8 8 1 1 12 6 18 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 5 5 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 13 13 13 13 2 2 7 7 7 7 7 7 16 16 16 16 11 11 11 9 9 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 16 16 16 16 11 11 10 20 22 10 20 22 17 18 17 18 4 12 2 19 19 3 17 3 17 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 20 21 3 18 3 18 -107.5173 6.8294 102.0202 -137.6808 -20.6236 -139.8199 -19.521 97.5363 62.9442 174.188 -49.9505 61.2933 -30.043 77.3657 109.1028 124.1979 1.0184 170.665 -77.9911 -75.0845 36.2594 -27.6315 -173.4017 91.8099 -53.9602 -146.4106 67.8192 70.966 -166.1064 -46.6766 -51.2534 71.6741 -168.8961 -171.6314 -48.7038 70.7259 58.3734 -170.6471 88.3087 -23.6129 -17.8879 -129.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 820.3275308480 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= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00197 0.00358 0.00433 0.00517 0.00765 0.00950 0.01122 0.01391 0.01583 0.01961 0.02609 0.02805 0.03373 0.03593 0.03629 0.04000 0.04138 0.04213 0.04606 0.05085 0.05231 0.05452 0.05860 0.06256 0.06640 0.06842 0.07256 0.07344 0.07910 0.08346 0.09187 0.09741 0.10017 0.10104 0.11286 0.11788 0.13013 0.13589 0.15113 0.16282 0.16667 0.17731 0.18379 0.19944 0.24959 0.25495 0.25950 0.29833 0.32213 0.37080 0.37581 0.44064 0.45320 0.45909 0.47485 0.49516 0.49891 0.51073 0.52441 0.53646 0.54649 0.55014 0.55224 0.55390 0.55885 0.56888 0.91663 1.18508 -1.08185273e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.87132 2.47278 1.86777 3.26919 2.11935 1.84250 1.81583 1.85093 3.18033 3.28619 1.82144 3.24011 2.82574 3.43315 1.81809 1.84075 1.84018 2.97675 1.92632 1.87981 1.87531 1.81890 2.68147 2.61297 2.68671 2.03275 1.81989 1.85717 2.83008 1.88724 2.25409 1.89056 1.94173 1.83796 1.89325 1.94005 1.90497 1.94499 2.74192 1.77307 2.09819 1.84190 1.79433 1.81549 1.86521 1.86027 1.87409 1.82186 1.90184 2.25445 1.85831 1.90302 1.93020 1.85365 1.94088 1.88996 1.94342 3.09077 3.07506 3.08105 2.83683 2.97954 3.03786 3.33229 3.34037 2.99083 3.09711 -2.11302 -0.07293 1.70652 -2.44756 -0.39791 -2.47205 -0.34295 1.70670 1.18126 3.09736 -0.82208 1.09401 0.07601 2.09773 2.20214 2.70479 0.19284 2.68633 -1.70534 -1.32500 0.56652 -0.49079 -3.02535 1.60676 -0.92781 -2.50925 1.23937 1.09289 -3.05101 -0.94013 -1.02542 1.11387 -3.05844 3.10844 -1.03546 1.07542 0.91267 -3.06985 1.52976 -0.40016 -0.32909 -2.25901 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00033 0.00004 -0.00003 0.00000 -0.00001 -0.00007 -0.00020 0.00001 -0.00002 -0.00004 0.00021 -0.00001 -0.00001 0.00001 -0.00014 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00015 0.00013 0.00006 -0.00015 -0.00020 -0.00004 -0.00039 -0.00001 0.00012 0.00026 -0.00026 0.00009 -0.00015 -0.00006 -0.00008 0.00003 -0.00018 0.00002 -0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00002 -0.00035 -0.00003 0.00006 0.00005 0.00005 0.00003 -0.00001 -0.00008 -0.00004 0.00001 0.00026 -0.00011 0.00018 0.00013 -0.00006 -0.00011 -0.00015 -0.00005 0.00001 0.00016 0.00008 -0.00021 0.00009 0.00005 -0.00006 0.00025 0.00020 0.00002 0.00005 -0.00001 0.00002 -0.00024 -0.00029 -0.00018 -0.00082 -0.00020 0.00041 0.00047 -0.00016 -0.00010 -0.00036 0.00002 0.00002 0.00039 -0.00019 0.00019 0.00014 0.00019 0.00019 0.00024 0.00029 0.00029 0.00027 0.00031 0.00031 0.00019 -0.00024 0.00038 0.00035 0.00039 0.00036 -0.00003 0.00008 -0.00001 0.00013 -0.00012 -0.00002 0.00000 0.00000 0.00013 -0.00015 0.00000 -0.00024 -0.00001 0.00017 -0.00002 -0.00001 0.00000 -0.00008 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00009 0.00007 0.00001 0.00004 0.00003 -0.00004 -0.00008 0.00026 -0.00016 -0.00009 0.00017 -0.00004 -0.00002 0.00005 -0.00007 -0.00002 -0.00006 0.00036 0.00009 0.00002 0.00004 -0.00017 0.00015 0.00005 0.00003 -0.00010 -0.00019 -0.00001 -0.00002 -0.00001 -0.00012 0.00006 0.00002 0.00005 0.00004 0.00019 0.00009 -0.00001 0.00004 -0.00006 0.00014 -0.00006 -0.00002 0.00000 0.00020 0.00026 0.00004 0.00004 -0.00001 0.00007 0.00007 0.00002 0.00013 0.00023 0.00005 0.00015 0.00005 0.00031 0.00042 0.00028 0.00014 -0.00010 0.00008 -0.00018 -0.00001 -0.00017 0.00023 -0.00018 0.00022 -0.00020 0.00020 -0.00021 -0.00015 -0.00017 -0.00011 -0.00005 -0.00007 -0.00007 -0.00001 -0.00002 -0.00004 -0.00043 0.00010 -0.00003 0.00009 -0.00003 -0.00008 0.00006 0.00002 0.00046 -0.00008 -0.00005 0.00000 -0.00001 0.00006 -0.00035 0.00001 -0.00027 -0.00005 0.00038 -0.00002 -0.00001 0.00001 -0.00022 0.00003 -0.00001 0.00002 -0.00001 -0.00006 -0.00014 0.00022 0.00013 0.00010 -0.00013 -0.00023 -0.00012 -0.00012 -0.00018 0.00004 0.00043 -0.00030 0.00007 -0.00010 -0.00013 -0.00010 -0.00002 0.00018 0.00011 0.00001 0.00007 -0.00024 0.00019 0.00004 0.00005 -0.00045 -0.00022 0.00005 0.00003 0.00004 -0.00009 0.00005 -0.00005 0.00001 0.00004 0.00045 -0.00003 0.00016 0.00017 -0.00012 0.00003 -0.00022 -0.00007 0.00002 0.00037 0.00035 -0.00017 0.00013 0.00004 0.00001 0.00031 0.00022 0.00016 0.00028 0.00003 0.00016 -0.00018 0.00002 0.00024 -0.00054 -0.00005 0.00031 0.00055 -0.00034 -0.00010 -0.00053 0.00024 -0.00016 0.00061 -0.00038 0.00039 -0.00007 0.00004 0.00002 0.00012 0.00023 0.00022 0.00020 0.00030 0.00029 0.00015 -0.00067 0.00047 0.00032 0.00048 0.00033 1.87125 2.47284 1.86779 3.26966 2.11927 1.84245 1.81584 1.85092 3.18039 3.28584 1.82145 3.23984 2.82569 3.43352 1.81807 1.84073 1.84019 2.97653 1.92635 1.87980 1.87532 1.81889 2.68141 2.61283 2.68693 2.03288 1.82000 1.85704 2.82985 1.88712 2.25396 1.89039 1.94176 1.83839 1.89295 1.94011 1.90488 1.94486 2.74183 1.77304 2.09837 1.84201 1.79434 1.81556 1.86497 1.86046 1.87413 1.82191 1.90139 2.25422 1.85836 1.90305 1.93024 1.85357 1.94093 1.88991 1.94343 3.09081 3.07551 3.08102 2.83699 2.97971 3.03774 3.33232 3.34015 2.99076 3.09713 -2.11265 -0.07259 1.70635 -2.44744 -0.39787 -2.47204 -0.34264 1.70692 1.18142 3.09764 -0.82205 1.09418 0.07583 2.09775 2.20238 2.70426 0.19279 2.68664 -1.70479 -1.32534 0.56641 -0.49132 -3.02511 1.60659 -0.92719 -2.50963 1.23976 1.09281 -3.05098 -0.94011 -1.02530 1.11410 -3.05822 3.10863 -1.03516 1.07571 0.91281 -3.07051 1.53023 -0.39984 -0.32861 -2.25868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.001068 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.312765e-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 7 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 17 18 20 21 23 24 25 0.9903 1.3085 0.9884 1.73 1.1215 0.975 0.9609 0.9795 1.683 1.739 0.9639 1.7146 1.4953 1.8167 0.9621 0.9741 0.9738 1.5752 1.0194 0.9948 0.9924 0.9625 1.419 1.3827 1.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 3 1 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 11 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 116.4679 104.2722 106.408 162.1516 108.1308 129.1498 108.3214 111.2527 105.3072 108.4752 111.1564 109.1469 111.4397 157.1006 101.5892 120.2175 105.5331 102.8077 104.0201 106.8685 106.5856 107.3774 104.3847 108.9673 129.1702 106.4734 109.0349 110.5925 106.2064 111.2043 108.287 111.3499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 13 5 7 1 1 13 5 3 8 17 18 20 3 8 17 18 16 7 16 16 19 16 7 16 16 15 4 4 7 3 15 4 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1879 176.531 162.5385 170.7149 174.0563 190.926 191.3889 171.3619 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 8 2 2 2 3 3 3 2 2 8 8 1 1 12 6 18 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 5 5 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 13 13 13 2 2 7 7 7 7 7 7 16 16 16 16 11 11 11 9 9 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 16 16 16 11 11 10 20 22 10 20 22 17 18 17 18 4 12 2 19 19 3 17 3 17 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 20 21 3 18 3 -121.0669 -4.1787 97.7763 -140.235 -22.7987 -141.6383 -19.6496 97.7867 67.6815 177.4655 -47.1018 62.6823 4.355 120.1908 126.1735 154.9731 11.049 153.9154 -97.7087 -75.917 32.459 -28.1204 -173.34 92.0603 -53.1593 -143.7694 71.0109 62.6178 -174.8101 -53.8656 -58.7522 63.8198 -175.2356 178.1004 -59.3276 61.617 52.2919 -175.8894 87.6487 -22.9272 -18.8557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0275828463 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:.6623,2.0315,.3017;.2522,2.1403,1.1959;1.7433,1.3373,.2769;-1.6418,1.864,2.184;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2655,-.8311;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6069,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7093,.4132,.8015;-2.2987,-1.6038,-.2056;-.7794,-.7236,1.2666; 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0.8732829 0.5357849 0.4231737 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= 1.90D-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 1.94922717e+00 -4.22923398e-01 -3.89803224e-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 -0.000453721 0.002669748 0.000513012 0.000259569 0.000964200 0.000435168 0.000507493 -0.000283470 -0.000150900 -0.004777777 -0.001385554 -0.001887095 0.000234077 0.002290715 0.001469886 0.002784707 -0.000902309 -0.002444643 0.003118073 0.001489365 -0.001690818 -0.001519771 -0.001853032 -0.000631867 -0.002373077 -0.002737626 -0.000860279 -0.001671077 0.000349580 -0.000648260 0.002105064 0.002378059 -0.000840844 0.000456464 -0.003456527 0.001854713 0.002445492 0.000015171 0.000440322 -0.001005996 -0.001054605 -0.002881375 -0.004537057 0.000326463 0.002316018 0.002507419 -0.000041541 -0.000369259 0.000448380 0.000948776 -0.000095028 -0.000016741 0.000421065 0.001856763 0.004533074 0.000222355 0.001145989 -0.003602315 0.001886762 0.001396936 -0.001336404 -0.002214666 -0.001796382 -0.000416739 0.001085442 -0.002380872 -0.003742601 0.007510945 0.003791545 -0.002819420 -0.007385437 -0.003827581 0.008872885 -0.001243879 0.005284850 0.008872885 0.002595620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029393594507 -860.029394384679 -0.000000790173 -860.029394379421 0.000000005258 -860.029394397367 -0.000000017946 -860.029394397601 -0.000000000234 -860.029394397610 -0.000000000009 -860.029394398 6 8.574083553973e+02 -3.675120211006e+03 1.140243917230e+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) PT11778.800S Tue Apr 25 02:26:52 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 -0.751628 0.462686 0.535841 0.275739 -0.628260 0.283543 -0.842130 0.365229 0.354916 0.290032 -0.522537 0.256629 -0.535376 0.303030 0.285102 -0.642858 0.406721 0.407399 -0.719633 0.380488 0.323263 0.901885 -0.389682 -0.340959 -0.459440 -0.00000 -24.64541 -24.64016 -24.62785 -19.18560 -19.16501 -19.16429 -19.15458 -19.14764 -19.14501 -19.14300 -6.85563 -1.19551 -1.15460 -1.14764 -1.09444 -1.05849 -1.05110 -1.04730 -1.03507 -1.02945 -1.02081 -0.59498 -0.58900 -0.58524 -0.58086 -0.57321 -0.56355 -0.55657 -0.55390 -0.52224 -0.49914 -0.49683 -0.47286 -0.45512 -0.43836 -0.43326 -0.42810 -0.42099 -0.40954 -0.40704 -0.40048 -0.38462 -0.38361 -0.36535 -0.36490 -0.36297 -0.35946 -0.35438 -0.34336 -0.33778 -0.33500 -0.02643 0.00402 0.01102 0.02351 0.04935 0.05196 0.07368 0.07824 0.08990 0.10123 0.10402 0.10795 0.12268 0.12422 0.13133 0.13820 0.14827 0.15729 0.16439 0.16778 0.17655 0.17947 0.18106 0.19288 0.19571 0.20722 0.21122 0.21855 0.22143 0.22371 0.23270 0.23795 0.24555 0.25063 0.25473 0.25673 0.26248 0.27161 0.27624 0.28532 0.28702 0.29201 0.29793 0.30571 0.31803 0.33014 0.33507 0.34760 0.35101 0.35997 0.37404 0.38388 0.39168 0.40403 0.41904 0.42666 0.43843 0.45376 0.47857 0.48909 0.49240 0.49921 0.50516 0.51136 0.52121 0.52415 0.53407 0.54735 0.55709 0.56034 0.56968 0.58113 0.59458 0.60162 0.62676 0.62816 0.63873 0.66367 0.67748 0.76497 0.89326 0.90273 0.92266 0.94452 0.95054 0.95893 0.97326 0.98770 0.99216 0.99985 1.00748 1.01867 1.02360 1.02541 1.04270 1.05305 1.06341 1.07070 1.08571 1.10951 1.13489 1.16823 1.17616 1.20304 1.22379 1.23808 1.24439 1.26547 1.29054 1.30214 1.30892 1.31832 1.33742 1.34355 1.36267 1.37392 1.37691 1.38094 1.38590 1.39286 1.40494 1.41561 1.42282 1.44016 1.45176 1.46207 1.47762 1.48220 1.49349 1.50689 1.52223 1.54351 1.54585 1.56523 1.58296 1.60574 1.61444 1.63535 1.65258 1.66591 1.68421 1.71091 1.73014 1.73429 1.75662 1.77534 1.79995 1.84328 1.85499 1.93713 1.98956 1.99439 2.01227 2.02503 2.05938 2.07611 2.15761 2.15891 2.19048 2.19922 2.22818 2.24780 2.27816 2.28512 2.31669 2.33310 2.36971 2.41706 2.43835 2.45228 2.47555 2.50339 2.51397 2.62046 2.64607 2.65946 2.67320 2.69128 2.72010 2.73320 2.78308 2.79177 2.83994 2.88229 3.04675 3.05415 3.08547 3.09238 3.10543 3.10903 3.12371 3.13708 3.14672 3.15198 3.17810 3.21283 3.23087 3.25798 3.27405 3.29173 3.29427 3.32515 3.32731 3.34261 3.48826 3.51873 3.64892 3.67735 3.68250 3.69376 3.71420 3.78611 3.80756 3.80893 3.81601 3.82865 3.84709 3.85580 3.87298 3.88418 3.88534 3.88796 3.89765 3.90773 3.91466 3.94609 3.97201 3.98981 4.09563 4.24224 4.26193 4.37787 4.65369 4.67220 4.92725 4.96025 4.97156 4.99560 5.01156 5.12291 5.15864 5.29977 5.33341 5.35756 5.37876 5.41249 5.45009 5.55334 5.60404 5.61943 5.63282 5.63817 5.66327 5.67652 5.86124 6.32077 6.34434 6.37261 6.41435 6.42777 6.46092 6.49816 6.63289 6.66710 14.55419 49.83451 49.86866 49.88110 49.88805 49.90309 49.93888 49.96449 66.83531 66.84723 66.85954 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 -0.745638 0.454429 0.529693 0.291567 -0.653102 0.305709 -0.824348 0.376748 0.357021 0.287891 -0.582442 0.262846 -0.539433 0.299870 0.285678 -0.617486 0.416181 0.390430 -0.716591 0.376655 0.322768 0.911572 -0.399144 -0.330463 -0.460412 -0.00000 2.05086581e+00 -3.18680071e-01 -4.46152575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2128 -0.8100 -1.1340 5.3958 -61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521 4.3881 -1.6636 -2.7246 -12.3161 -6.1029 8.9521 92.4063 -25.7620 -13.9084 20.4968 -2.8582 -6.1161 -20.4023 -5.4623 10.2592 -10.8898 -1321.6310 -918.8294 -430.3737 -72.8513 -126.8201 -76.2397 53.6561 -14.4413 30.3811 -453.4759 -355.6178 -214.1303 36.8242 -36.9778 -9.9632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0293944 6.949E-9 2.106E-5 -5.1533617,-6.9989435,12.1523052,-3.3096292,-3.4488019,4.7339638 C01 [X(B1F3H14O7)] 1.5008061 -0.2089016 -1.486809 -0.000026399 -0.000006547 0.000012434 0.000010230 0.000017300 -0.000025743 0.000051004 -0.000009774 -0.000007019 0.000008657 0.000015891 0.000000889 0.000007438 0.000018810 -0.000009007 -0.000001074 -0.000008435 -0.000004460 0.000039835 -0.000003861 0.000008122 -0.000019144 0.000005104 -0.000006378 0.000004619 -0.000000786 -0.000001479 0.000003287 0.000005611 -0.000003058 -0.000004027 -0.000036867 0.000011319 -0.000008048 0.000013271 -0.000000219 0.000003102 -0.000014554 -0.000009257 0.000004768 -0.000003534 0.000008328 0.000007173 0.000010784 -0.000002842 -0.000053243 -0.000007406 0.000010491 0.000015063 0.000010047 -0.000004143 -0.000006777 0.000007079 0.000012551 -0.000009654 -0.000027773 0.000002877 -0.000023671 0.000021038 0.000012300 0.000007682 0.000002589 -0.000003954 -0.000094189 -0.000026627 -0.000047577 0.000016012 -0.000012487 -0.000004681 0.000028792 0.000036610 0.000015597 0.000038566 -0.000005484 0.000034911 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5266,-1.4904,-.2028;-.7562,-.9012,1.1695; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF33 gas 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5267,-1.4904,-.2028;-.7562,-.9012,1.1695; Optimization 7H2O-BF3/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/gas/CONF33/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 7 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 17 18 20 21 23 24 25 0.9903 1.3085 0.9884 1.73 1.1215 0.975 0.9609 0.9795 1.683 1.739 0.9639 1.7146 1.4953 1.8167 0.9621 0.9741 0.9738 1.5752 1.0194 0.9948 0.9924 0.9625 1.419 1.3827 1.4217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 2 2 3 1 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 2 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 11 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 116.4679 104.2722 106.408 162.1516 108.1308 129.1498 108.3214 111.2527 105.3072 108.4752 111.1564 109.1469 111.4397 157.1006 101.5892 120.2175 105.5331 102.8077 104.0201 106.8685 106.5856 107.3774 104.3847 108.9673 129.1702 106.4734 109.0349 110.5925 106.2064 111.2043 108.287 111.3499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 13 5 7 1 1 13 5 7 3 8 17 18 20 3 8 17 18 20 16 7 16 16 19 16 7 16 16 19 15 4 4 7 3 15 4 4 7 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1879 176.531 162.5385 170.7149 174.0563 190.926 191.3889 171.3619 177.4514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 8 2 2 2 3 3 3 2 2 8 8 1 1 12 6 18 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 5 5 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 13 13 13 13 2 2 7 7 7 7 7 7 16 16 16 16 11 11 11 9 9 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 16 16 16 16 11 11 10 20 22 10 20 22 17 18 17 18 4 12 2 19 19 3 17 3 17 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 20 21 3 18 3 18 -121.0669 -4.1787 97.7763 -140.235 -22.7987 -141.6383 -19.6496 97.7867 67.6815 177.4655 -47.1018 62.6823 4.355 120.1908 126.1735 154.9731 11.049 153.9154 -97.7087 -75.917 32.459 -28.1204 -173.34 92.0603 -53.1593 -143.7694 71.0109 62.6178 -174.8101 -53.8656 -58.7522 63.8198 -175.2356 178.1004 -59.3276 61.617 52.2919 -175.8894 87.6487 -22.9272 -18.8557 -129.4316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00060 0.00121 0.00151 0.00188 0.00248 0.00309 0.00483 0.00536 0.00663 0.00697 0.00723 0.00901 0.01140 0.01175 0.01217 0.01385 0.01438 0.01650 0.01801 0.02016 0.02084 0.02185 0.02360 0.02624 0.02954 0.03069 0.03207 0.03616 0.03723 0.03935 0.04748 0.05041 0.05614 0.06027 0.06293 0.06658 0.06774 0.07620 0.07720 0.08442 0.08860 0.10434 0.11089 0.12616 0.15266 0.18851 0.19497 0.24633 0.26464 0.29177 0.31019 0.35233 0.37706 0.39736 0.40990 0.42491 0.44612 0.47049 0.47207 0.48024 0.48574 0.50028 0.53128 0.53945 0.54076 0.54458 0.84037 0.91729 Angle between quadratic step and forces= 69.26 degrees. 1 2 3 0.00151086 0.00000230 0.00000000 0.00000285 0.00000051 0.00000051 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.87132 2.47278 1.86777 3.26919 2.11935 1.84250 1.81583 1.85093 3.18033 3.28619 1.82144 3.24011 2.82574 3.43315 1.81809 1.84075 1.84018 2.97675 1.92632 1.87981 1.87531 1.81890 2.68147 2.61297 2.68671 2.03275 1.81989 1.85717 2.83008 1.88724 2.25409 1.89056 1.94173 1.83796 1.89325 1.94005 1.90497 1.94499 2.74192 1.77307 2.09819 1.84190 1.79433 1.81549 1.86521 1.86027 1.87409 1.82186 1.90184 2.25445 1.85831 1.90302 1.93020 1.85365 1.94088 1.88996 1.94342 3.09077 3.07506 3.08105 2.83683 2.97954 3.03786 3.33229 3.34037 2.99083 3.09711 -2.11302 -0.07293 1.70652 -2.44756 -0.39791 -2.47205 -0.34295 1.70670 1.18126 3.09736 -0.82208 1.09401 0.07601 2.09773 2.20214 2.70479 0.19284 2.68633 -1.70534 -1.32500 0.56652 -0.49079 -3.02535 1.60676 -0.92781 -2.50925 1.23937 1.09289 -3.05101 -0.94013 -1.02542 1.11387 -3.05844 3.10844 -1.03546 1.07542 0.91267 -3.06985 1.52976 -0.40016 -0.32909 -2.25901 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00039 0.00447 -0.00018 0.00293 -0.00296 -0.00010 0.00003 0.00006 -0.00101 0.00098 0.00001 -0.00144 0.00004 0.00021 -0.00005 0.00002 0.00009 -0.00250 0.00055 0.00019 0.00019 -0.00001 -0.00022 -0.00015 0.00034 0.00070 -0.00003 -0.00054 -0.00137 -0.00018 -0.00119 -0.00078 -0.00106 0.00169 0.00009 -0.00024 -0.00000 -0.00045 0.00026 0.00007 0.00219 0.00020 -0.00003 0.00036 -0.00071 0.00056 0.00001 0.00013 -0.00064 -0.00052 0.00010 0.00006 0.00002 -0.00013 0.00014 -0.00003 -0.00008 -0.00035 0.00120 0.00060 0.00096 -0.00004 -0.00069 0.00088 -0.00085 -0.00032 0.00001 0.00281 0.00250 -0.00058 -0.00054 -0.00037 -0.00006 -0.00001 0.00015 0.00029 0.00045 0.00042 0.00058 -0.00114 0.00028 0.00261 -0.00345 -0.00074 0.00186 0.00262 -0.00128 -0.00053 -0.00010 0.00123 -0.00042 0.00091 -0.00092 0.00040 -0.00076 -0.00053 -0.00069 0.00047 0.00070 0.00054 0.00108 0.00131 0.00115 0.00043 -0.00090 0.00125 0.00082 0.00122 0.00078 -0.00039 0.00447 -0.00018 0.00293 -0.00296 -0.00010 0.00003 0.00006 -0.00101 0.00098 0.00001 -0.00144 0.00004 0.00021 -0.00005 0.00002 0.00009 -0.00250 0.00055 0.00019 0.00019 -0.00001 -0.00022 -0.00015 0.00034 0.00070 -0.00003 -0.00054 -0.00137 -0.00019 -0.00119 -0.00078 -0.00106 0.00169 0.00009 -0.00024 -0.00000 -0.00045 0.00026 0.00007 0.00219 0.00020 -0.00003 0.00036 -0.00071 0.00056 0.00001 0.00013 -0.00064 -0.00052 0.00010 0.00006 0.00002 -0.00013 0.00014 -0.00003 -0.00008 -0.00035 0.00120 0.00060 0.00096 -0.00004 -0.00069 0.00088 -0.00085 -0.00032 0.00001 0.00281 0.00250 -0.00058 -0.00054 -0.00037 -0.00006 -0.00001 0.00015 0.00029 0.00045 0.00042 0.00058 -0.00114 0.00028 0.00261 -0.00345 -0.00074 0.00186 0.00262 -0.00128 -0.00052 -0.00010 0.00123 -0.00042 0.00091 -0.00092 0.00040 -0.00076 -0.00053 -0.00069 0.00047 0.00070 0.00054 0.00108 0.00131 0.00115 0.00043 -0.00090 0.00125 0.00081 0.00122 0.00078 1.87093 2.47725 1.86759 3.27212 2.11639 1.84241 1.81586 1.85099 3.17932 3.28718 1.82145 3.23867 2.82578 3.43336 1.81805 1.84077 1.84027 2.97424 1.92688 1.88000 1.87550 1.81889 2.68125 2.61282 2.68705 2.03345 1.81987 1.85663 2.82871 1.88705 2.25290 1.88978 1.94067 1.83964 1.89334 1.93980 1.90497 1.94454 2.74218 1.77313 2.10038 1.84210 1.79431 1.81585 1.86450 1.86083 1.87410 1.82199 1.90120 2.25393 1.85841 1.90308 1.93022 1.85352 1.94102 1.88994 1.94335 3.09042 3.07626 3.08165 2.83779 2.97950 3.03717 3.33316 3.33952 2.99051 3.09712 -2.11021 -0.07043 1.70594 -2.44810 -0.39828 -2.47211 -0.34296 1.70685 1.18155 3.09780 -0.82166 1.09459 0.07487 2.09800 2.20475 2.70134 0.19210 2.68819 -1.70272 -1.32629 0.56599 -0.49089 -3.02413 1.60634 -0.92690 -2.51017 1.23978 1.09213 -3.05154 -0.94082 -1.02495 1.11457 -3.05789 3.10952 -1.03415 1.07657 0.91310 -3.07075 1.53101 -0.39934 -0.32788 -2.25823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.006217 0.001510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.429649e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 817.4657058133 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) -0.0271618321 0.000000 0.990263 0.000000 1.308538 1.961620 0.000000 2.941824 2.149697 3.870847 0.000000 3.879289 4.810753 3.087696 6.475300 0.000000 4.804909 5.738884 3.963544 7.434227 0.960898 0.000000 2.714531 3.071973 3.248060 3.305074 4.170407 5.068824 0.000000 0.988382 1.562083 1.849282 2.827525 3.772575 4.727574 1.738978 0.000000 3.987397 4.876957 3.329105 6.277720 0.979470 1.571129 3.633540 3.648478 0.000000 3.245942 3.605320 3.961017 3.686393 4.634890 5.487527 0.963864 2.273372 4.092631 0.000000 2.689763 1.729982 3.558646 0.975010 6.427807 7.370602 3.838645 2.912680 6.373384 4.286892 0.000000 3.316987 2.365121 3.921082 1.542297 6.868134 7.793159 4.438971 3.593720 6.813214 4.996112 0.962094 0.000000 3.869086 4.181906 3.036771 4.978064 3.700537 4.357232 3.705566 3.690904 3.356122 4.639139 5.050546 5.022188 0.000000 4.063992 4.526928 3.321913 5.316725 3.259455 3.879717 3.392222 3.698358 2.706189 4.248031 5.504053 5.608951 0.974082 0.000000 3.662688 3.793068 3.122817 4.216712 4.317866 5.073798 3.263727 3.392507 3.904478 4.215629 4.392324 4.328958 0.973781 1.522377 0.000000 2.426246 3.025981 1.121509 4.814199 2.641747 3.388631 3.919262 2.826400 2.990965 4.697520 4.505531 4.714609 2.581253 2.911613 2.999032 0.000000 2.865689 3.328860 1.717427 4.749425 2.920421 3.653679 3.733221 3.024808 2.981205 4.615342 4.573703 4.665198 1.575227 2.042947 2.078414 1.019367 0.000000 2.850416 3.648171 1.706960 5.467407 1.682958 2.407830 3.994470 3.081990 2.197282 4.672826 5.242047 5.557136 2.921681 2.945557 3.482048 0.994753 1.591374 0.000000 4.169884 4.850716 3.794375 5.644455 2.745602 3.349351 2.698147 3.504528 1.816744 3.214600 5.989025 6.375805 2.844092 1.953819 3.071666 3.692662 3.254990 3.310711 0.000000 3.544589 4.156805 3.458148 4.787120 3.136815 3.901280 1.714593 2.745568 2.336092 2.249841 5.200443 5.658229 2.995666 2.297170 2.939159 3.649784 3.287058 3.426797 0.992369 0.000000 5.039297 5.678441 4.741569 6.251910 3.512578 3.967576 3.188984 4.295024 2.536928 3.545362 6.697591 7.078430 3.504909 2.560279 3.669278 4.642926 4.148201 4.246793 0.962523 1.566195 0.000000 3.432944 3.382152 3.960220 2.729891 5.355164 6.254385 1.495315 2.628320 4.780010 2.027427 3.485573 3.870306 3.768915 3.658580 3.007106 4.600260 4.185186 4.919532 3.530424 2.655200 3.865717 0.000000 3.602759 3.238888 4.468550 1.826408 6.350584 7.288535 2.373495 2.963200 5.899164 2.556054 2.765652 3.243003 4.890610 4.934357 4.070686 5.317284 5.066077 5.750941 4.845499 3.912401 5.219427 1.418972 0.000000 4.749507 4.762043 5.173045 3.940493 6.047573 6.862312 2.366923 3.881068 5.305353 2.596986 4.775860 5.085498 4.374952 4.076080 3.647566 5.674161 5.132446 5.880428 3.721264 2.986373 3.705182 1.382723 2.311866 0.000000 3.324124 3.179300 3.476764 2.782991 5.182798 6.066944 2.333245 2.810303 4.698210 3.169711 3.284131 3.360480 2.727228 2.927526 1.820671 3.914431 3.310778 4.426782 3.578231 2.946866 4.059122 1.421747 2.302365 2.316181 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:.1436,1.9022,-.8934;-.6786,2.2938,-.5047;1.1929,1.8559,-.113;-2.6692,1.5975,-.0875;3.5611,.068,-.9667;4.5003,-.1184,-1.0473;-.5325,-.7201,-1.0809;-.1014,.9646,-1.0877;3.0921,-.7815,-.8341;-.8394,-1.0057,-1.9488;-2.3047,2.491,.052;-2.4786,2.699,.9751;1.4244,-.2786,2.0346;1.6872,-1.0246,1.4661;.4518,-.3164,2.0045;2.1056,1.6967,.5191;1.8579,.9958,1.2166;2.7869,1.2485,-.0505;1.7635,-1.8915,-.2833;.8963,-1.5512,-.6254;1.7162,-2.8518,-.3271;-1.6262,-.9253,-.082;-2.7662,-.1825,-.4848;-1.9241,-2.2696,.0437;-1.151,-.3835,1.1436; 0.8732829 0.5357849 0.4231737 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= 1.90D-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 -860.029394397623 -860.029394398 1 8.574083568185e+02 -3.675120189035e+03 1.140243893838e+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 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= 3.60D+01 1.03D+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= 2.40D+00 1.93D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.78D-02 2.26D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-04 1.43D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.63D-07 3.52D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.49D-13 2.93D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.23D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.822 -1.875 76.204 -0.497 1.141 68.147 92.247 -1.084 90.887 0.171 2.022 85.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3865.500S Tue Apr 25 02:35:00 2023 -24.64541 -24.64016 -24.62785 -19.18560 -19.16501 -19.16429 -19.15458 -19.14764 -19.14501 -19.14300 -6.85563 -1.19551 -1.15460 -1.14764 -1.09444 -1.05849 -1.05110 -1.04730 -1.03507 -1.02945 -1.02081 -0.59498 -0.58900 -0.58524 -0.58086 -0.57321 -0.56355 -0.55657 -0.55390 -0.52224 -0.49914 -0.49683 -0.47286 -0.45512 -0.43836 -0.43326 -0.42810 -0.42099 -0.40954 -0.40704 -0.40048 -0.38462 -0.38361 -0.36535 -0.36490 -0.36297 -0.35946 -0.35438 -0.34336 -0.33778 -0.33500 -0.02643 0.00402 0.01102 0.02351 0.04935 0.05196 0.07368 0.07824 0.08990 0.10123 0.10402 0.10795 0.12268 0.12422 0.13133 0.13820 0.14827 0.15729 0.16439 0.16778 0.17655 0.17947 0.18106 0.19288 0.19571 0.20722 0.21122 0.21855 0.22143 0.22371 0.23270 0.23795 0.24555 0.25063 0.25473 0.25673 0.26248 0.27161 0.27624 0.28532 0.28702 0.29201 0.29793 0.30571 0.31803 0.33014 0.33507 0.34760 0.35101 0.35997 0.37404 0.38388 0.39168 0.40403 0.41904 0.42666 0.43843 0.45376 0.47857 0.48909 0.49240 0.49921 0.50516 0.51136 0.52121 0.52415 0.53407 0.54735 0.55709 0.56034 0.56968 0.58113 0.59458 0.60162 0.62676 0.62816 0.63873 0.66367 0.67748 0.76497 0.89326 0.90273 0.92266 0.94452 0.95054 0.95893 0.97326 0.98770 0.99216 0.99985 1.00748 1.01867 1.02360 1.02541 1.04270 1.05305 1.06341 1.07070 1.08571 1.10951 1.13489 1.16823 1.17616 1.20304 1.22379 1.23808 1.24439 1.26547 1.29054 1.30214 1.30892 1.31832 1.33742 1.34355 1.36267 1.37392 1.37691 1.38094 1.38590 1.39286 1.40494 1.41561 1.42282 1.44016 1.45176 1.46207 1.47762 1.48220 1.49349 1.50689 1.52223 1.54351 1.54585 1.56523 1.58296 1.60574 1.61444 1.63535 1.65258 1.66591 1.68421 1.71091 1.73014 1.73429 1.75662 1.77534 1.79995 1.84328 1.85499 1.93713 1.98956 1.99439 2.01227 2.02503 2.05938 2.07611 2.15761 2.15891 2.19048 2.19922 2.22818 2.24780 2.27816 2.28512 2.31669 2.33310 2.36971 2.41706 2.43835 2.45228 2.47555 2.50339 2.51397 2.62046 2.64607 2.65946 2.67320 2.69128 2.72010 2.73320 2.78308 2.79177 2.83994 2.88229 3.04675 3.05415 3.08547 3.09238 3.10543 3.10903 3.12371 3.13708 3.14672 3.15198 3.17810 3.21283 3.23087 3.25798 3.27405 3.29173 3.29427 3.32515 3.32731 3.34261 3.48826 3.51873 3.64892 3.67735 3.68250 3.69376 3.71420 3.78611 3.80756 3.80893 3.81601 3.82865 3.84709 3.85580 3.87298 3.88418 3.88534 3.88796 3.89765 3.90773 3.91466 3.94609 3.97201 3.98981 4.09563 4.24224 4.26193 4.37787 4.65369 4.67220 4.92725 4.96025 4.97156 4.99560 5.01156 5.12291 5.15864 5.29977 5.33341 5.35756 5.37876 5.41249 5.45009 5.55334 5.60404 5.61943 5.63282 5.63817 5.66327 5.67652 5.86124 6.32077 6.34434 6.37261 6.41435 6.42777 6.46092 6.49816 6.63289 6.66710 14.55418 49.83451 49.86866 49.88110 49.88805 49.90309 49.93888 49.96449 66.83531 66.84723 66.85954 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 -0.745638 0.454429 0.529693 0.291567 -0.653103 0.305710 -0.824348 0.376748 0.357021 0.287891 -0.582442 0.262846 -0.539433 0.299870 0.285678 -0.617485 0.416181 0.390430 -0.716591 0.376655 0.322768 0.911570 -0.399144 -0.330463 -0.460412 -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 0.085539 0.009628 -0.536457 -0.028029 0.046115 0.718818 -0.017167 0.911570 -0.399144 -0.330463 -0.460412 0.00000 2.05086664e+00 -3.18680132e-01 -4.46152459e-01 8.18216260e+01 -1.87452538e+00 7.62037391e+01 -4.97399356e-01 1.14093439e+00 6.81467683e+01 -6.5790 0.0006 0.0006 0.0016 2.9633 5.1204 35.0883 42.4712 54.1292 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 35.0588 42.4639 54.1263 61.5020 76.7005 81.4444 103.1699 104.2073 139.1957 165.2711 175.6126 183.8161 194.1840 217.7449 231.2621 243.4808 249.6820 279.8617 316.6973 337.9215 342.5886 364.6937 407.6178 411.8433 456.4840 467.0743 485.5104 504.8895 514.8956 534.8958 590.2033 616.6390 633.6348 703.0206 732.4878 743.8229 746.4409 815.6472 857.6058 880.8408 903.5081 961.4003 976.4909 1003.2837 1066.3796 1103.6751 1180.3447 1401.2993 1552.1169 1645.2065 1647.1305 1666.5192 1708.7622 1728.1390 1788.4249 1816.7963 2842.4864 3260.7229 3293.0946 3345.6881 3389.6403 3539.1140 3642.3796 3655.3009 3692.0632 3841.8137 3872.2422 3881.5355 3896.4017 8.1476 6.8226 5.2843 5.9103 6.6063 6.3515 6.0540 6.7140 5.2486 5.0633 4.7294 2.1375 2.1731 4.8936 3.0087 1.4832 5.0460 5.2753 5.5159 1.9031 1.7986 4.9866 1.0953 1.1004 1.0785 2.2350 5.8512 5.4166 5.6599 1.9679 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0293944 3.516E-9 2.107E-5 0.1900133 0.2095108 -859.8198836 -859.8189394 -859.8869598 -5.153363,-6.9989457,12.1523086,-3.3096282,-3.4488019,4.7339658 C01 [X(B1F3H14O7)] 1.5008068 -0.2089018 -1.4868093 -1.1639889 0.195042 0.1396898 0.1927595 -0.8206692 -0.2003851 0.1002111 -0.1884559 -0.8052692 0.4533201 -0.0372262 -0.3009475 -0.0090418 0.3214771 0.0782688 -0.3625077 0.1184133 0.7533893 1.3256033 -0.6449682 -0.2174955 -0.676083 0.7072115 0.1694244 -0.1124677 0.0976505 0.2545405 0.3959657 0.0880749 0.1082942 0.0389956 0.3955804 0.1820284 0.0907521 0.2015356 0.4390537 -0.740969 -0.1157083 0.0269301 -0.1584552 -0.6070671 0.0943983 0.0436375 0.0455963 -0.8142977 0.3092479 -0.0018876 0.0045146 0.0367116 0.2948032 -0.0956447 0.0361576 -0.0580078 0.2615617 -0.8893478 -0.1280032 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-0.000008984 -0.000001036 -0.000008440 -0.000004491 0.000039887 -0.000003815 0.000008065 -0.000019179 0.000005061 -0.000006388 0.000004577 -0.000000808 -0.000001474 0.000003280 0.000005613 -0.000003052 -0.000004021 -0.000036884 0.000011323 -0.000008060 0.000013283 -0.000000235 0.000003146 -0.000014601 -0.000009225 0.000004752 -0.000003530 0.000008283 0.000007133 0.000010804 -0.000002829 -0.000053357 -0.000007451 0.000010392 0.000015112 0.000010147 -0.000004155 -0.000006779 0.000007089 0.000012665 -0.000009686 -0.000027772 0.000002878 -0.000023638 0.000020998 0.000012273 0.000007694 0.000002618 -0.000003933 -0.000094160 -0.000026660 -0.000047655 0.000015902 -0.000012383 -0.000004619 0.000028731 0.000036535 0.000015566 0.000038655 -0.000005518 0.000035001 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5266,-1.4904,-.2028;-.7562,-.9012,1.1695; 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 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5267,-1.4904,-.2028;-.7562,-.9012,1.1695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 51 817.4657058133 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) -0.0271618321 0.000000 0.990263 0.000000 1.308538 1.961620 0.000000 2.941824 2.149697 3.870847 0.000000 3.879289 4.810753 3.087696 6.475300 0.000000 4.804909 5.738884 3.963544 7.434227 0.960898 0.000000 2.714531 3.071973 3.248060 3.305074 4.170407 5.068824 0.000000 0.988382 1.562083 1.849282 2.827525 3.772575 4.727574 1.738978 0.000000 3.987397 4.876957 3.329105 6.277720 0.979470 1.571129 3.633540 3.648478 0.000000 3.245942 3.605320 3.961017 3.686393 4.634890 5.487527 0.963864 2.273372 4.092631 0.000000 2.689763 1.729982 3.558646 0.975010 6.427807 7.370602 3.838645 2.912680 6.373384 4.286892 0.000000 3.316987 2.365121 3.921082 1.542297 6.868134 7.793159 4.438971 3.593720 6.813214 4.996112 0.962094 0.000000 3.869086 4.181906 3.036771 4.978064 3.700537 4.357232 3.705566 3.690904 3.356122 4.639139 5.050546 5.022188 0.000000 4.063992 4.526928 3.321913 5.316725 3.259455 3.879717 3.392222 3.698358 2.706189 4.248031 5.504053 5.608951 0.974082 0.000000 3.662688 3.793068 3.122817 4.216712 4.317866 5.073798 3.263727 3.392507 3.904478 4.215629 4.392324 4.328958 0.973781 1.522377 0.000000 2.426246 3.025981 1.121509 4.814199 2.641747 3.388631 3.919262 2.826400 2.990965 4.697520 4.505531 4.714609 2.581253 2.911613 2.999032 0.000000 2.865689 3.328860 1.717427 4.749425 2.920421 3.653679 3.733221 3.024808 2.981205 4.615342 4.573703 4.665198 1.575227 2.042947 2.078414 1.019367 0.000000 2.850416 3.648171 1.706960 5.467407 1.682958 2.407830 3.994470 3.081990 2.197282 4.672826 5.242047 5.557136 2.921681 2.945557 3.482048 0.994753 1.591374 0.000000 4.169884 4.850716 3.794375 5.644455 2.745602 3.349351 2.698147 3.504528 1.816744 3.214600 5.989025 6.375805 2.844092 1.953819 3.071666 3.692662 3.254990 3.310711 0.000000 3.544589 4.156805 3.458148 4.787120 3.136815 3.901280 1.714593 2.745568 2.336092 2.249841 5.200443 5.658229 2.995666 2.297170 2.939159 3.649784 3.287058 3.426797 0.992369 0.000000 5.039297 5.678441 4.741569 6.251910 3.512578 3.967576 3.188984 4.295024 2.536928 3.545362 6.697591 7.078430 3.504909 2.560279 3.669278 4.642926 4.148201 4.246793 0.962523 1.566195 0.000000 3.432944 3.382152 3.960220 2.729891 5.355164 6.254385 1.495315 2.628320 4.780010 2.027427 3.485573 3.870306 3.768915 3.658580 3.007106 4.600260 4.185186 4.919532 3.530424 2.655200 3.865717 0.000000 3.602759 3.238888 4.468550 1.826408 6.350584 7.288535 2.373495 2.963200 5.899164 2.556054 2.765652 3.243003 4.890610 4.934357 4.070686 5.317284 5.066077 5.750941 4.845499 3.912401 5.219427 1.418972 0.000000 4.749507 4.762043 5.173045 3.940493 6.047573 6.862312 2.366923 3.881068 5.305353 2.596986 4.775860 5.085498 4.374952 4.076080 3.647566 5.674161 5.132446 5.880428 3.721264 2.986373 3.705182 1.382723 2.311866 0.000000 3.324124 3.179300 3.476764 2.782991 5.182798 6.066944 2.333245 2.810303 4.698210 3.169711 3.284131 3.360480 2.727228 2.927526 1.820671 3.914431 3.310778 4.426782 3.578231 2.946866 4.059122 1.421747 2.302365 2.316181 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:.1436,1.9022,-.8934;-.6786,2.2938,-.5047;1.1929,1.8559,-.113;-2.6692,1.5975,-.0875;3.5611,.068,-.9667;4.5003,-.1184,-1.0473;-.5325,-.7201,-1.0809;-.1014,.9646,-1.0877;3.0921,-.7815,-.8341;-.8394,-1.0057,-1.9488;-2.3047,2.491,.052;-2.4786,2.699,.9751;1.4244,-.2786,2.0346;1.6872,-1.0246,1.4661;.4518,-.3164,2.0045;2.1056,1.6967,.5191;1.8579,.9958,1.2166;2.7869,1.2485,-.0505;1.7635,-1.8915,-.2833;.8963,-1.5512,-.6254;1.7162,-2.8518,-.3271;-1.6262,-.9253,-.082;-2.7662,-.1825,-.4848;-1.9241,-2.2696,.0437;-1.151,-.3835,1.1436; 0.8732829 0.5357849 0.4231737 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= 1.90D-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 -860.029394397664 -860.029394398 1 8.574083560684e+02 -3.675120192824e+03 1.140243898377e+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. PT63.500S Tue Apr 25 02:35:08 2023 -24.64541 -24.64016 -24.62785 -19.18560 -19.16501 -19.16429 -19.15458 -19.14764 -19.14501 -19.14300 -6.85563 -1.19551 -1.15460 -1.14764 -1.09444 -1.05849 -1.05110 -1.04730 -1.03507 -1.02945 -1.02081 -0.59498 -0.58900 -0.58524 -0.58086 -0.57321 -0.56355 -0.55657 -0.55390 -0.52224 -0.49914 -0.49683 -0.47286 -0.45512 -0.43836 -0.43326 -0.42810 -0.42099 -0.40954 -0.40704 -0.40048 -0.38462 -0.38361 -0.36535 -0.36490 -0.36297 -0.35946 -0.35438 -0.34336 -0.33778 -0.33500 -0.02643 0.00402 0.01102 0.02351 0.04935 0.05196 0.07368 0.07824 0.08990 0.10123 0.10402 0.10795 0.12268 0.12422 0.13133 0.13820 0.14827 0.15729 0.16439 0.16778 0.17655 0.17947 0.18106 0.19288 0.19571 0.20722 0.21122 0.21855 0.22143 0.22371 0.23270 0.23795 0.24555 0.25063 0.25473 0.25673 0.26248 0.27161 0.27624 0.28532 0.28702 0.29201 0.29793 0.30571 0.31803 0.33014 0.33507 0.34760 0.35101 0.35997 0.37404 0.38388 0.39168 0.40403 0.41904 0.42666 0.43843 0.45376 0.47857 0.48909 0.49240 0.49921 0.50516 0.51136 0.52121 0.52415 0.53407 0.54735 0.55709 0.56034 0.56968 0.58113 0.59458 0.60162 0.62676 0.62816 0.63873 0.66367 0.67748 0.76497 0.89326 0.90273 0.92266 0.94452 0.95054 0.95893 0.97326 0.98770 0.99216 0.99985 1.00748 1.01867 1.02360 1.02541 1.04270 1.05305 1.06341 1.07070 1.08571 1.10951 1.13489 1.16823 1.17616 1.20304 1.22379 1.23808 1.24439 1.26547 1.29054 1.30214 1.30892 1.31832 1.33742 1.34355 1.36267 1.37392 1.37691 1.38094 1.38590 1.39286 1.40494 1.41561 1.42282 1.44016 1.45176 1.46207 1.47762 1.48220 1.49349 1.50689 1.52223 1.54351 1.54585 1.56523 1.58296 1.60574 1.61444 1.63535 1.65258 1.66591 1.68421 1.71091 1.73014 1.73429 1.75662 1.77534 1.79995 1.84328 1.85499 1.93713 1.98956 1.99439 2.01227 2.02503 2.05938 2.07611 2.15761 2.15891 2.19048 2.19922 2.22818 2.24780 2.27816 2.28512 2.31669 2.33310 2.36971 2.41706 2.43835 2.45228 2.47555 2.50339 2.51397 2.62046 2.64607 2.65946 2.67320 2.69128 2.72010 2.73320 2.78308 2.79177 2.83994 2.88229 3.04675 3.05415 3.08547 3.09238 3.10543 3.10903 3.12371 3.13708 3.14672 3.15198 3.17810 3.21283 3.23087 3.25798 3.27405 3.29173 3.29427 3.32515 3.32731 3.34261 3.48826 3.51873 3.64892 3.67735 3.68250 3.69376 3.71420 3.78611 3.80756 3.80893 3.81601 3.82865 3.84709 3.85580 3.87298 3.88418 3.88534 3.88796 3.89765 3.90773 3.91466 3.94609 3.97201 3.98981 4.09563 4.24224 4.26193 4.37787 4.65369 4.67220 4.92725 4.96025 4.97156 4.99560 5.01156 5.12291 5.15864 5.29977 5.33341 5.35756 5.37876 5.41249 5.45009 5.55334 5.60404 5.61943 5.63282 5.63817 5.66327 5.67652 5.86124 6.32077 6.34434 6.37261 6.41435 6.42777 6.46092 6.49816 6.63289 6.66710 14.55418 49.83451 49.86866 49.88110 49.88805 49.90309 49.93888 49.96449 66.83531 66.84723 66.85954 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 -0.745638 0.454429 0.529693 0.291567 -0.653102 0.305709 -0.824348 0.376748 0.357021 0.287891 -0.582442 0.262846 -0.539433 0.299870 0.285678 -0.617486 0.416181 0.390430 -0.716591 0.376655 0.322768 0.911572 -0.399144 -0.330463 -0.460412 -0.00000 5.2128 -0.8100 -1.1340 5.3958 -61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521 4.3881 -1.6636 -2.7246 -12.3161 -6.1029 8.9521 92.4062 -25.7620 -13.9084 20.4968 -2.8582 -6.1161 -20.4023 -5.4623 10.2592 -10.8898 -1321.6311 -918.8293 -430.3737 -72.8513 -126.8201 -76.2397 53.6561 -14.4413 30.3811 -453.4759 -355.6178 -214.1303 36.8242 -36.9778 -9.9632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0293944 RMSD=4.592e-09 Dipole=1.5008058,-0.2089013,-1.486809 Quadrupole=-5.1533624,-6.9989435,12.1523059,-3.3096292,-3.4488026,4.7339617 PG=C01 [X(B1F3H14O7)] 0 0.6859432292 1.9692060845 0.3147769308 0 0.2555955148 2.1126415246 1.1950308777 0 1.8045234377 1.2902000926 0.3161869052 0 -1.6189373963 1.5756185713 2.0999776403 0 2.852652633 0.2110361756 -2.3802357765 0 3.5604698905 0.0043462051 -2.9963519625 0 -1.029659891 0.2222112732 -0.8571415219 0 0.0315416136 1.4281529225 -0.1911070364 0 2.139667979 -0.449327201 -2.5024405718 0 -1.6716719444 0.6156699641 -1.458843699 0 -0.8962249969 2.1042721379 2.4857969701 0 -0.6834647494 1.6784171508 3.3218628306 0 1.7715299096 -1.7352907249 0.5755984215 0 1.5206775653 -1.9538867205 -0.3398932211 0 0.9096592083 -1.6192066126 1.0137232239 0 2.7145504516 0.641458003 0.2225496606 0 2.4227091435 -0.305480261 0.4618090978 0 2.9460343877 0.5920240769 -0.7436312617 0 0.7052077098 -1.4670578746 -2.0473519297 0 -0.0042327148 -0.8785283371 -1.6797596926 0 0.256897501 -2.1487667113 -2.5579802426 0 -1.7557010957 -0.4435256738 0.2678589516 0 -2.5528972786 0.5198455905 0.9385869561 0 -2.5266495061 -1.4904438748 -0.202804172 0 -0.7562126933 -0.9012493094 1.1694555135 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 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5267,-1.4904,-.2028;-.7562,-.9012,1.1695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 51 817.4657058133 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) -0.0271618321 0.000000 0.990263 0.000000 1.308538 1.961620 0.000000 2.941824 2.149697 3.870847 0.000000 3.879289 4.810753 3.087696 6.475300 0.000000 4.804909 5.738884 3.963544 7.434227 0.960898 0.000000 2.714531 3.071973 3.248060 3.305074 4.170407 5.068824 0.000000 0.988382 1.562083 1.849282 2.827525 3.772575 4.727574 1.738978 0.000000 3.987397 4.876957 3.329105 6.277720 0.979470 1.571129 3.633540 3.648478 0.000000 3.245942 3.605320 3.961017 3.686393 4.634890 5.487527 0.963864 2.273372 4.092631 0.000000 2.689763 1.729982 3.558646 0.975010 6.427807 7.370602 3.838645 2.912680 6.373384 4.286892 0.000000 3.316987 2.365121 3.921082 1.542297 6.868134 7.793159 4.438971 3.593720 6.813214 4.996112 0.962094 0.000000 3.869086 4.181906 3.036771 4.978064 3.700537 4.357232 3.705566 3.690904 3.356122 4.639139 5.050546 5.022188 0.000000 4.063992 4.526928 3.321913 5.316725 3.259455 3.879717 3.392222 3.698358 2.706189 4.248031 5.504053 5.608951 0.974082 0.000000 3.662688 3.793068 3.122817 4.216712 4.317866 5.073798 3.263727 3.392507 3.904478 4.215629 4.392324 4.328958 0.973781 1.522377 0.000000 2.426246 3.025981 1.121509 4.814199 2.641747 3.388631 3.919262 2.826400 2.990965 4.697520 4.505531 4.714609 2.581253 2.911613 2.999032 0.000000 2.865689 3.328860 1.717427 4.749425 2.920421 3.653679 3.733221 3.024808 2.981205 4.615342 4.573703 4.665198 1.575227 2.042947 2.078414 1.019367 0.000000 2.850416 3.648171 1.706960 5.467407 1.682958 2.407830 3.994470 3.081990 2.197282 4.672826 5.242047 5.557136 2.921681 2.945557 3.482048 0.994753 1.591374 0.000000 4.169884 4.850716 3.794375 5.644455 2.745602 3.349351 2.698147 3.504528 1.816744 3.214600 5.989025 6.375805 2.844092 1.953819 3.071666 3.692662 3.254990 3.310711 0.000000 3.544589 4.156805 3.458148 4.787120 3.136815 3.901280 1.714593 2.745568 2.336092 2.249841 5.200443 5.658229 2.995666 2.297170 2.939159 3.649784 3.287058 3.426797 0.992369 0.000000 5.039297 5.678441 4.741569 6.251910 3.512578 3.967576 3.188984 4.295024 2.536928 3.545362 6.697591 7.078430 3.504909 2.560279 3.669278 4.642926 4.148201 4.246793 0.962523 1.566195 0.000000 3.432944 3.382152 3.960220 2.729891 5.355164 6.254385 1.495315 2.628320 4.780010 2.027427 3.485573 3.870306 3.768915 3.658580 3.007106 4.600260 4.185186 4.919532 3.530424 2.655200 3.865717 0.000000 3.602759 3.238888 4.468550 1.826408 6.350584 7.288535 2.373495 2.963200 5.899164 2.556054 2.765652 3.243003 4.890610 4.934357 4.070686 5.317284 5.066077 5.750941 4.845499 3.912401 5.219427 1.418972 0.000000 4.749507 4.762043 5.173045 3.940493 6.047573 6.862312 2.366923 3.881068 5.305353 2.596986 4.775860 5.085498 4.374952 4.076080 3.647566 5.674161 5.132446 5.880428 3.721264 2.986373 3.705182 1.382723 2.311866 0.000000 3.324124 3.179300 3.476764 2.782991 5.182798 6.066944 2.333245 2.810303 4.698210 3.169711 3.284131 3.360480 2.727228 2.927526 1.820671 3.914431 3.310778 4.426782 3.578231 2.946866 4.059122 1.421747 2.302365 2.316181 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:.1436,1.9022,-.8934;-.6786,2.2938,-.5047;1.1929,1.8559,-.113;-2.6692,1.5975,-.0875;3.5611,.068,-.9667;4.5003,-.1184,-1.0473;-.5325,-.7201,-1.0809;-.1014,.9646,-1.0877;3.0921,-.7815,-.8341;-.8394,-1.0057,-1.9488;-2.3047,2.491,.052;-2.4786,2.699,.9751;1.4244,-.2786,2.0346;1.6872,-1.0246,1.4661;.4518,-.3164,2.0045;2.1056,1.6967,.5191;1.8579,.9958,1.2166;2.7869,1.2485,-.0505;1.7635,-1.8915,-.2833;.8963,-1.5512,-.6254;1.7162,-2.8518,-.3271;-1.6262,-.9253,-.082;-2.7662,-.1825,-.4848;-1.9241,-2.2696,.0437;-1.151,-.3835,1.1436; 0.8732829 0.5357849 0.4231737 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= 1.90D-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 -860.029394397663 -860.029394398 1 8.574083560684e+02 -3.675120192824e+03 1.140243898377e+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 7.5445 164.34 0.0202 0.000 50 52 0.49893 51 52 0.47547 -859.752139986 2 Singlet-A 7.7625 159.72 0.0409 0.000 50 52 -0.44044 50 53 0.17128 51 52 0.45331 51 53 -0.23249 3 Singlet-A 7.8232 158.48 0.0298 0.000 49 52 0.68238 4 Singlet-A 8.0115 154.76 0.0007 0.000 45 52 0.12784 47 52 0.51193 47 53 0.12430 48 52 -0.38970 49 52 0.12408 5 Singlet-A 8.1495 152.14 0.0303 0.000 44 52 -0.30041 45 52 0.22479 46 52 0.25933 47 52 0.24515 48 52 0.41613 51 53 -0.11584 6 Singlet-A 8.2361 150.54 0.0519 0.000 44 52 -0.22109 45 52 0.17992 46 52 0.22718 47 52 -0.19427 48 52 -0.13263 50 52 -0.13883 50 53 -0.23271 51 52 0.18281 51 53 0.36229 51 54 -0.14824 7 Singlet-A 8.2786 149.77 0.0325 0.000 44 52 0.15106 45 52 -0.16395 46 52 -0.20857 47 52 0.26933 48 52 0.35697 50 52 -0.13194 50 53 -0.15155 51 52 0.15356 51 53 0.31377 51 54 -0.10181 8 Singlet-A 8.3603 148.30 0.0430 0.000 45 52 0.54177 46 52 -0.40743 9 Singlet-A 8.4456 146.80 0.0101 0.000 44 52 0.53646 45 52 0.22355 46 52 0.37203 10 Singlet-A 8.5049 145.78 0.0065 0.000 50 52 0.11230 50 53 0.47613 50 54 0.21126 50 55 -0.14434 51 53 0.32287 51 54 0.23431 51 55 -0.13348 11 Singlet-A 8.6728 142.96 0.0010 0.000 50 53 -0.33450 50 54 0.43024 50 55 -0.10967 51 53 -0.17611 51 54 0.37309 12 Singlet-A 8.8054 140.80 0.0019 0.000 49 53 0.69158 13 Singlet-A 8.8643 139.87 0.0020 0.000 48 53 -0.10917 50 53 -0.16211 50 54 -0.41246 50 55 0.13949 51 53 0.20634 51 54 0.45256 51 55 -0.10483 14 Singlet-A 8.9448 138.61 0.0243 0.000 43 52 0.53402 48 53 -0.12063 49 54 -0.36201 15 Singlet-A 8.9591 138.39 0.0080 0.000 43 52 0.30030 44 52 0.11177 46 52 -0.10690 47 52 0.15457 47 53 -0.17058 47 54 -0.26593 47 55 -0.12633 48 53 0.30689 48 54 0.20879 48 55 0.10008 49 54 0.11258 51 55 -0.10856 16 Singlet-A 8.9642 138.31 0.0396 0.000 42 52 -0.41274 43 52 0.15101 48 53 -0.18980 49 54 0.46165 50 55 -0.10089 17 Singlet-A 9.0087 137.63 0.0321 0.000 42 52 0.48162 43 52 0.25168 48 53 -0.10383 49 54 0.33287 51 55 0.13066 18 Singlet-A 9.0275 137.34 0.0057 0.000 47 53 0.27503 47 54 0.11348 48 52 0.10089 48 53 0.52492 48 54 -0.22425 19 Singlet-A 9.0745 136.63 0.0041 0.000 42 52 -0.21955 43 52 0.10399 50 54 0.15206 50 55 0.41865 51 54 0.13632 51 55 0.43401 20 Singlet-A 9.1834 135.01 0.0172 0.000 44 53 -0.11695 46 53 0.13960 47 53 0.25673 49 55 0.56979 PT3058.900S Tue Apr 25 02:41:33 2023 -24.64541 -24.64016 -24.62785 -19.18560 -19.16501 -19.16429 -19.15458 -19.14764 -19.14501 -19.14300 -6.85563 -1.19551 -1.15460 -1.14764 -1.09444 -1.05849 -1.05110 -1.04730 -1.03507 -1.02945 -1.02081 -0.59498 -0.58900 -0.58524 -0.58086 -0.57321 -0.56355 -0.55657 -0.55390 -0.52224 -0.49914 -0.49683 -0.47286 -0.45512 -0.43836 -0.43326 -0.42810 -0.42099 -0.40954 -0.40704 -0.40048 -0.38462 -0.38361 -0.36535 -0.36490 -0.36297 -0.35946 -0.35438 -0.34336 -0.33778 -0.33500 -0.02643 0.00402 0.01102 0.02351 0.04935 0.05196 0.07368 0.07824 0.08990 0.10123 0.10402 0.10795 0.12268 0.12422 0.13133 0.13820 0.14827 0.15729 0.16439 0.16778 0.17655 0.17947 0.18106 0.19288 0.19571 0.20722 0.21122 0.21855 0.22143 0.22371 0.23270 0.23795 0.24555 0.25063 0.25473 0.25673 0.26248 0.27161 0.27624 0.28532 0.28702 0.29201 0.29793 0.30571 0.31803 0.33014 0.33507 0.34760 0.35101 0.35997 0.37404 0.38388 0.39168 0.40403 0.41904 0.42666 0.43843 0.45376 0.47857 0.48909 0.49240 0.49921 0.50516 0.51136 0.52121 0.52415 0.53407 0.54735 0.55709 0.56034 0.56968 0.58113 0.59458 0.60162 0.62676 0.62816 0.63873 0.66367 0.67748 0.76497 0.89326 0.90273 0.92266 0.94452 0.95054 0.95893 0.97326 0.98770 0.99216 0.99985 1.00748 1.01867 1.02360 1.02541 1.04270 1.05305 1.06341 1.07070 1.08571 1.10951 1.13489 1.16823 1.17616 1.20304 1.22379 1.23808 1.24439 1.26547 1.29054 1.30214 1.30892 1.31832 1.33742 1.34355 1.36267 1.37392 1.37691 1.38094 1.38590 1.39286 1.40494 1.41561 1.42282 1.44016 1.45176 1.46207 1.47762 1.48220 1.49349 1.50689 1.52223 1.54351 1.54585 1.56523 1.58296 1.60574 1.61444 1.63535 1.65258 1.66591 1.68421 1.71091 1.73014 1.73429 1.75662 1.77534 1.79995 1.84328 1.85499 1.93713 1.98956 1.99439 2.01227 2.02503 2.05938 2.07611 2.15761 2.15891 2.19048 2.19922 2.22818 2.24780 2.27816 2.28512 2.31669 2.33310 2.36971 2.41706 2.43835 2.45228 2.47555 2.50339 2.51397 2.62046 2.64607 2.65946 2.67320 2.69128 2.72010 2.73320 2.78308 2.79177 2.83994 2.88229 3.04675 3.05415 3.08547 3.09238 3.10543 3.10903 3.12371 3.13708 3.14672 3.15198 3.17810 3.21283 3.23087 3.25798 3.27405 3.29173 3.29427 3.32515 3.32731 3.34261 3.48826 3.51873 3.64892 3.67735 3.68250 3.69376 3.71420 3.78611 3.80756 3.80893 3.81601 3.82865 3.84709 3.85580 3.87298 3.88418 3.88534 3.88796 3.89765 3.90773 3.91466 3.94609 3.97201 3.98981 4.09563 4.24224 4.26193 4.37787 4.65369 4.67220 4.92725 4.96025 4.97156 4.99560 5.01156 5.12291 5.15864 5.29977 5.33341 5.35756 5.37876 5.41249 5.45009 5.55334 5.60404 5.61943 5.63282 5.63817 5.66327 5.67652 5.86124 6.32077 6.34434 6.37261 6.41435 6.42777 6.46092 6.49816 6.63289 6.66710 14.55418 49.83451 49.86866 49.88110 49.88805 49.90309 49.93888 49.96449 66.83531 66.84723 66.85954 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 -0.745638 0.454429 0.529693 0.291567 -0.653102 0.305709 -0.824348 0.376748 0.357021 0.287891 -0.582442 0.262846 -0.539433 0.299870 0.285678 -0.617486 0.416181 0.390430 -0.716591 0.376655 0.322768 0.911572 -0.399144 -0.330463 -0.460412 -0.00000 5.2128 -0.8100 -1.1340 5.3958 -61.7810 -67.8327 -68.8937 -12.3161 -6.1029 8.9521 4.3881 -1.6636 -2.7246 -12.3161 -6.1029 8.9521 92.4062 -25.7620 -13.9084 20.4968 -2.8582 -6.1161 -20.4023 -5.4623 10.2592 -10.8898 -1321.6311 -918.8293 -430.3737 -72.8513 -126.8201 -76.2397 53.6561 -14.4413 30.3811 -453.4759 -355.6178 -214.1303 36.8242 -36.9778 -9.9632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0293944 RMSD=4.592e-09 PG=C01 [X(B1F3H14O7)] 0 0.6859432292 1.9692060845 0.3147769308 0 0.2555955148 2.1126415246 1.1950308777 0 1.8045234377 1.2902000926 0.3161869052 0 -1.6189373963 1.5756185713 2.0999776403 0 2.852652633 0.2110361756 -2.3802357765 0 3.5604698905 0.0043462051 -2.9963519625 0 -1.029659891 0.2222112732 -0.8571415219 0 0.0315416136 1.4281529225 -0.1911070364 0 2.139667979 -0.449327201 -2.5024405718 0 -1.6716719444 0.6156699641 -1.458843699 0 -0.8962249969 2.1042721379 2.4857969701 0 -0.6834647494 1.6784171508 3.3218628306 0 1.7715299096 -1.7352907249 0.5755984215 0 1.5206775653 -1.9538867205 -0.3398932211 0 0.9096592083 -1.6192066126 1.0137232239 0 2.7145504516 0.641458003 0.2225496606 0 2.4227091435 -0.305480261 0.4618090978 0 2.9460343877 0.5920240769 -0.7436312617 0 0.7052077098 -1.4670578746 -2.0473519297 0 -0.0042327148 -0.8785283371 -1.6797596926 0 0.256897501 -2.1487667113 -2.5579802426 0 -1.7557010957 -0.4435256738 0.2678589516 0 -2.5528972786 0.5198455905 0.9385869561 0 -2.5266495061 -1.4904438748 -0.202804172 0 -0.7562126933 -0.9012493094 1.1694555135 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 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:.6859,1.9692,.3148;.2556,2.1126,1.195;1.8045,1.2902,.3162;-1.6189,1.5756,2.1;2.8527,.211,-2.3802;3.5605,.0043,-2.9964;-1.0297,.2222,-.8571;.0315,1.4282,-.1911;2.1397,-.4493,-2.5024;-1.6717,.6157,-1.4588;-.8962,2.1043,2.4858;-.6835,1.6784,3.3219;1.7715,-1.7353,.5756;1.5207,-1.9539,-.3399;.9097,-1.6192,1.0137;2.7146,.6415,.2225;2.4227,-.3055,.4618;2.946,.592,-.7436;.7052,-1.4671,-2.0474;-.0042,-.8785,-1.6798;.2569,-2.1488,-2.558;-1.7557,-.4435,.2679;-2.5529,.5198,.9386;-2.5267,-1.4904,-.2028;-.7562,-.9012,1.1695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 51 817.4657058133 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) -0.0271618321 0.000000 0.990263 0.000000 1.308538 1.961620 0.000000 2.941824 2.149697 3.870847 0.000000 3.879289 4.810753 3.087696 6.475300 0.000000 4.804909 5.738884 3.963544 7.434227 0.960898 0.000000 2.714531 3.071973 3.248060 3.305074 4.170407 5.068824 0.000000 0.988382 1.562083 1.849282 2.827525 3.772575 4.727574 1.738978 0.000000 3.987397 4.876957 3.329105 6.277720 0.979470 1.571129 3.633540 3.648478 0.000000 3.245942 3.605320 3.961017 3.686393 4.634890 5.487527 0.963864 2.273372 4.092631 0.000000 2.689763 1.729982 3.558646 0.975010 6.427807 7.370602 3.838645 2.912680 6.373384 4.286892 0.000000 3.316987 2.365121 3.921082 1.542297 6.868134 7.793159 4.438971 3.593720 6.813214 4.996112 0.962094 0.000000 3.869086 4.181906 3.036771 4.978064 3.700537 4.357232 3.705566 3.690904 3.356122 4.639139 5.050546 5.022188 0.000000 4.063992 4.526928 3.321913 5.316725 3.259455 3.879717 3.392222 3.698358 2.706189 4.248031 5.504053 5.608951 0.974082 0.000000 3.662688 3.793068 3.122817 4.216712 4.317866 5.073798 3.263727 3.392507 3.904478 4.215629 4.392324 4.328958 0.973781 1.522377 0.000000 2.426246 3.025981 1.121509 4.814199 2.641747 3.388631 3.919262 2.826400 2.990965 4.697520 4.505531 4.714609 2.581253 2.911613 2.999032 0.000000 2.865689 3.328860 1.717427 4.749425 2.920421 3.653679 3.733221 3.024808 2.981205 4.615342 4.573703 4.665198 1.575227 2.042947 2.078414 1.019367 0.000000 2.850416 3.648171 1.706960 5.467407 1.682958 2.407830 3.994470 3.081990 2.197282 4.672826 5.242047 5.557136 2.921681 2.945557 3.482048 0.994753 1.591374 0.000000 4.169884 4.850716 3.794375 5.644455 2.745602 3.349351 2.698147 3.504528 1.816744 3.214600 5.989025 6.375805 2.844092 1.953819 3.071666 3.692662 3.254990 3.310711 0.000000 3.544589 4.156805 3.458148 4.787120 3.136815 3.901280 1.714593 2.745568 2.336092 2.249841 5.200443 5.658229 2.995666 2.297170 2.939159 3.649784 3.287058 3.426797 0.992369 0.000000 5.039297 5.678441 4.741569 6.251910 3.512578 3.967576 3.188984 4.295024 2.536928 3.545362 6.697591 7.078430 3.504909 2.560279 3.669278 4.642926 4.148201 4.246793 0.962523 1.566195 0.000000 3.432944 3.382152 3.960220 2.729891 5.355164 6.254385 1.495315 2.628320 4.780010 2.027427 3.485573 3.870306 3.768915 3.658580 3.007106 4.600260 4.185186 4.919532 3.530424 2.655200 3.865717 0.000000 3.602759 3.238888 4.468550 1.826408 6.350584 7.288535 2.373495 2.963200 5.899164 2.556054 2.765652 3.243003 4.890610 4.934357 4.070686 5.317284 5.066077 5.750941 4.845499 3.912401 5.219427 1.418972 0.000000 4.749507 4.762043 5.173045 3.940493 6.047573 6.862312 2.366923 3.881068 5.305353 2.596986 4.775860 5.085498 4.374952 4.076080 3.647566 5.674161 5.132446 5.880428 3.721264 2.986373 3.705182 1.382723 2.311866 0.000000 3.324124 3.179300 3.476764 2.782991 5.182798 6.066944 2.333245 2.810303 4.698210 3.169711 3.284131 3.360480 2.727228 2.927526 1.820671 3.914431 3.310778 4.426782 3.578231 2.946866 4.059122 1.421747 2.302365 2.316181 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:.1436,1.9022,-.8934;-.6786,2.2938,-.5047;1.1929,1.8559,-.113;-2.6692,1.5975,-.0875;3.5611,.068,-.9667;4.5003,-.1184,-1.0473;-.5325,-.7201,-1.0809;-.1014,.9646,-1.0877;3.0921,-.7815,-.8341;-.8394,-1.0057,-1.9488;-2.3047,2.491,.052;-2.4786,2.699,.9751;1.4244,-.2786,2.0346;1.6872,-1.0246,1.4661;.4518,-.3164,2.0045;2.1056,1.6967,.5191;1.8579,.9958,1.2166;2.7869,1.2485,-.0505;1.7635,-1.8915,-.2833;.8963,-1.5512,-.6254;1.7162,-2.8518,-.3271;-1.6262,-.9253,-.082;-2.7662,-.1825,-.4848;-1.9241,-2.2696,.0437;-1.151,-.3835,1.1436; 0.8732829 0.5357849 0.4231737 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.74D-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 -860.034924566964 -860.072997354393 -0.038072787429 -860.073183633056 -0.000186278663 -860.073476451327 -0.000292818271 -860.073493554643 -0.000017103316 -860.073494830721 -0.000001276078 -860.073494938621 -0.000000107900 -860.073494953716 -0.000000015095 -860.073494953798 -0.000000000081 -860.073494953939 -0.000000000141 -860.073494954 10 8.572766080194e+02 -3.675352832862e+03 1.140564185907e+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. PT1384.500S Tue Apr 25 02:44:26 2023 -24.64154 -24.63712 -24.62472 -19.18465 -19.16319 -19.16213 -19.15345 -19.14621 -19.14186 -19.14062 -6.84366 -1.19009 -1.14994 -1.14300 -1.09222 -1.05546 -1.04826 -1.04472 -1.03222 -1.02665 -1.01649 -0.59265 -0.58674 -0.58216 -0.57629 -0.56988 -0.56112 -0.55371 -0.55066 -0.51792 -0.49476 -0.49240 -0.47153 -0.45260 -0.43684 -0.43103 -0.42716 -0.41923 -0.40828 -0.40474 -0.39879 -0.38257 -0.38122 -0.36384 -0.36244 -0.36119 -0.35808 -0.35373 -0.34269 -0.33629 -0.33333 -0.02571 0.00402 0.01083 0.02337 0.04846 0.05127 0.07277 0.07711 0.08900 0.10002 0.10193 0.10750 0.12108 0.12379 0.12897 0.13568 0.14650 0.15451 0.16226 0.16527 0.17149 0.17601 0.17889 0.18765 0.19244 0.20307 0.20787 0.21176 0.21762 0.21970 0.22843 0.23345 0.24255 0.24395 0.24645 0.25191 0.25588 0.26598 0.26914 0.27417 0.28130 0.28594 0.29274 0.30174 0.30693 0.31058 0.32161 0.34010 0.34194 0.34439 0.36033 0.37352 0.37769 0.38844 0.40444 0.40574 0.42022 0.43032 0.44289 0.44783 0.46122 0.46457 0.46994 0.48475 0.48582 0.49930 0.50129 0.50214 0.51118 0.51822 0.52818 0.53200 0.54075 0.55522 0.56573 0.57353 0.57722 0.58903 0.60301 0.60758 0.61313 0.64115 0.64617 0.65095 0.65745 0.66762 0.68373 0.68794 0.70268 0.72146 0.73110 0.73964 0.74312 0.75781 0.77399 0.78296 0.78785 0.80126 0.81307 0.82363 0.83556 0.84834 0.85946 0.87429 0.88437 0.89439 0.90842 0.91637 0.91699 0.93170 0.93489 0.95173 0.95605 0.96441 0.97869 0.98565 0.98910 0.99327 1.00805 1.01439 1.03199 1.03516 1.04810 1.05173 1.06313 1.07210 1.07814 1.08780 1.09556 1.10874 1.11020 1.12070 1.13076 1.14502 1.15213 1.15857 1.16332 1.17026 1.17975 1.19525 1.20614 1.21160 1.22500 1.23112 1.24677 1.25626 1.26561 1.27637 1.28855 1.29753 1.30463 1.31427 1.31761 1.32517 1.33161 1.34701 1.35355 1.36564 1.36786 1.37576 1.38698 1.39287 1.40371 1.40575 1.41495 1.42563 1.44210 1.44533 1.46227 1.46741 1.47981 1.49039 1.49628 1.50753 1.52016 1.52653 1.53517 1.55624 1.56426 1.56933 1.59853 1.60290 1.61428 1.63039 1.63843 1.64437 1.66009 1.67018 1.68520 1.70000 1.71220 1.74480 1.74894 1.76971 1.77890 1.80247 1.83489 1.84556 1.87135 1.88056 1.89619 1.92496 1.95563 1.95960 1.97898 2.01264 2.01502 2.05925 2.09246 2.11587 2.15725 2.16047 2.18948 2.19796 2.23248 2.24785 2.26686 2.27719 2.28030 2.30892 2.37719 2.38557 2.55898 2.59358 2.60883 2.65585 2.68073 2.68959 2.71858 2.73670 2.74554 2.75395 2.78652 2.81328 2.82214 2.84647 2.86949 2.88537 2.92330 2.93427 2.95213 3.03090 3.05102 3.07520 3.12240 3.13698 3.14789 3.19678 3.20810 3.23484 3.24628 3.26054 3.28325 3.29678 3.31234 3.31421 3.33902 3.35934 3.37051 3.38399 3.39086 3.40081 3.41838 3.42423 3.42863 3.44043 3.44995 3.45349 3.47100 3.47917 3.49255 3.50340 3.51994 3.54562 3.55430 3.58023 3.59634 3.60816 3.66828 3.71090 3.76572 3.80402 3.82611 3.88207 3.90057 3.90466 3.95584 4.00128 4.01335 4.04718 4.06781 4.08085 4.10257 4.10926 4.13569 4.15569 4.16915 4.18670 4.19266 4.22645 4.23968 4.26311 4.28422 4.28785 4.31728 4.33214 4.35579 4.36337 4.43128 4.47661 4.60292 4.61803 4.63023 4.65743 4.66957 4.68475 4.68922 4.69809 4.71131 4.72600 4.75618 4.75974 4.77028 4.77949 4.78586 4.81047 4.82042 4.83453 4.84906 4.86235 4.89076 4.89982 4.91426 4.94250 4.96266 4.97065 4.99548 5.01752 5.04020 5.04879 5.05493 5.06318 5.08456 5.10989 5.11957 5.13535 5.15514 5.16082 5.18291 5.19192 5.19537 5.21848 5.22770 5.24605 5.25025 5.26775 5.28007 5.29168 5.29502 5.31244 5.33876 5.35065 5.36375 5.37177 5.38114 5.39927 5.41008 5.41675 5.43057 5.43288 5.44191 5.44461 5.46323 5.48359 5.49296 5.52464 5.53517 5.54771 5.55531 5.58050 5.58153 5.60569 5.61762 5.62991 5.64582 5.65414 5.71691 5.72515 5.74716 5.75246 5.76892 5.79739 5.80751 5.81444 5.83871 5.89762 5.92224 5.92917 6.11349 6.41257 6.47740 6.49820 6.52717 6.57282 6.60028 6.64642 6.65656 6.66577 6.67024 6.67824 6.70378 6.73246 6.74986 6.76664 6.80362 6.80916 6.88396 6.89934 6.92068 6.92253 6.94331 6.96268 6.97493 6.99613 6.99920 7.00261 7.01539 7.03505 7.04566 7.07070 7.10028 7.11447 7.16734 7.18605 7.26193 7.35534 7.38774 7.41222 7.45191 7.46343 7.67686 8.03138 8.07452 14.31996 14.33577 14.35836 14.36394 14.37455 14.38143 14.38932 14.39272 14.39776 14.40324 14.40938 14.42042 14.43308 14.43595 14.44895 14.46785 14.47338 14.48698 14.50693 14.52458 14.57453 14.62992 14.64173 14.64992 14.65629 14.65919 14.67695 14.77795 14.92660 14.97875 15.01656 15.03465 15.03869 15.06964 15.07347 16.02509 19.34349 19.36116 19.38266 19.38560 19.39564 19.40937 19.42272 19.43305 19.46269 19.47750 19.54393 19.56885 19.59888 19.62469 19.67698 49.96139 49.99600 50.00305 50.01772 50.04419 50.07012 50.14076 67.00659 67.07216 67.09560 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 -0.862472 0.463896 0.667534 0.327304 -0.627233 0.246812 -0.964979 0.446133 0.371160 0.258913 -0.582693 0.223789 -0.593959 0.285635 0.317138 -0.725327 0.478302 0.403856 -0.693884 0.464506 0.266661 1.113912 -0.410488 -0.394824 -0.479690 -0.00000 5.2236 -0.5100 -1.1066 5.3639 -61.3526 -66.9883 -68.1684 -11.7952 -5.7526 8.5035 4.1505 -1.4852 -2.6653 -11.7952 -5.7526 8.5035 90.6724 -22.5625 -12.6817 20.0364 -1.6945 -6.1145 -19.1736 -4.7236 9.6459 -10.5102 -1323.4131 -908.8003 -425.3316 -66.6408 -123.1621 -76.0865 50.7070 -12.5986 29.4706 -448.7467 -352.1162 -213.1537 34.3143 -34.7554 -8.7640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.073495 RMSD=2.331e-09 Dipole=1.5561965,-0.1284504,-1.4195583 Quadrupole=-4.9316944,-6.6144551,11.5461495,-3.1714416,-3.2700805,4.5883844 PG=C01 [X(B1F3H14O7)] 0 0.6859432292 1.9692060845 0.3147769308 0 0.2555955148 2.1126415246 1.1950308777 0 1.8045234377 1.2902000926 0.3161869052 0 -1.6189373963 1.5756185713 2.0999776403 0 2.852652633 0.2110361756 -2.3802357765 0 3.5604698905 0.0043462051 -2.9963519625 0 -1.029659891 0.2222112732 -0.8571415219 0 0.0315416136 1.4281529225 -0.1911070364 0 2.139667979 -0.449327201 -2.5024405718 0 -1.6716719444 0.6156699641 -1.458843699 0 -0.8962249969 2.1042721379 2.4857969701 0 -0.6834647494 1.6784171508 3.3218628306 0 1.7715299096 -1.7352907249 0.5755984215 0 1.5206775653 -1.9538867205 -0.3398932211 0 0.9096592083 -1.6192066126 1.0137232239 0 2.7145504516 0.641458003 0.2225496606 0 2.4227091435 -0.305480261 0.4618090978 0 2.9460343877 0.5920240769 -0.7436312617 0 0.7052077098 -1.4670578746 -2.0473519297 0 -0.0042327148 -0.8785283371 -1.6797596926 0 0.256897501 -2.1487667113 -2.5579802426 0 -1.7557010957 -0.4435256738 0.2678589516 0 -2.5528972786 0.5198455905 0.9385869561 0 -2.5266495061 -1.4904438748 -0.202804172 0 -0.7562126933 -0.9012493094 1.1694555135