Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 9Agua-BF3 CONF142 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0412,-1.2491,-.9143;.8132,-.9731,.4342;1.9593,-.3094,-1.4297;1.4709,-2.5344,-1.0945;-.2439,-1.0715,-1.6875;-.7153,-.1618,-1.5551;-.909,-1.8219,-1.464;.2378,4.0423,-.8197;3.455,2.2353,-.4344;2.2011,1.3653,1.8178;-1.7945,-2.9259,-.9373;-2.087,-2.6557,-.0295;-1.4632,1.0885,-1.2476;-.8811,1.853,-1.087;-1.2167,-3.6844,-.8153;-1.9256,.9421,-.3979;2.5897,1.9401,-.1444;2.4166,1.0953,-.605;.1988,3.1927,-.3777;1.1155,2.8472,-.3381;1.6846,.956,2.5234;1.4666,.0886,2.167;-.6884,2.2746,2.2842;-.4599,2.8203,1.5194;.1485,1.8093,2.5095;-2.5331,-2.0692,1.4653;-3.4394,-2.2593,1.7124;-2.4463,-1.0953,1.487;-2.4693,.6887,1.3062;-3.3093,1.1063,1.5092;-1.7686,1.2521,1.7626; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212096/Gau-6364.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212096/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF142 #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 9Agua-BF3 CONF142 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 -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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.3952 1.4113 1.3672 1.5103 1.6918 1.0331 1.0273 1.489 1.5101 0.9585 0.9592 0.9655 0.9913 0.9613 1.6665 0.9742 0.9784 1.8612 1.8066 0.9777 1.7418 0.9804 0.9627 1.7573 0.9669 0.9836 1.5763 0.9585 0.978 1.7933 0.9598 1.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 109.1181 111.3977 109.4196 111.9231 106.7544 108.0925 123.4168 115.229 110.7063 108.6583 107.0473 105.5862 106.0327 113.1316 106.9182 104.8747 106.4509 124.7263 104.3452 119.0683 107.0361 107.711 103.4425 104.8305 103.6869 104.3066 105.4424 110.6072 114.49 110.2787 106.0017 103.3396 113.6941 98.0203 115.0066 120.089 105.6247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 4 1 1 2 13 5 5 1 1 9 4 1 1 2 13 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.3431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2996 176.3043 176.6046 171.4336 174.3153 170.957 169.2063 180.7923 179.0736 185.2098 172.7323 176.5161 193.2344 173.4797 180.9793 172.6077 186.9001 170.8861 188.7284 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -11.9435 -135.7056 106.2107 52.9178 -70.8746 -65.0386 171.169 174.3942 50.6018 155.8042 -71.4366 73.9045 -37.2734 -51.0464 -162.2243 35.1138 -79.0348 157.7694 43.6208 141.4859 22.6503 -106.6918 134.4725 122.4907 -2.2522 -125.6704 109.5866 -20.9877 -148.3013 101.5119 -138.3372 94.3491 -15.8377 0.6152 130.756 -121.9662 8.1746 2.142 111.3037 -104.3902 4.7715 21.1733 130.0746 -94.5231 -90.1179 18.7833 154.1857 -0.9221 121.6358 -108.6612 -122.2644 0.2935 129.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1085.6198505226 31 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= 394 RedAO= T EigKep= 1.99D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00189 0.00262 0.00286 0.00320 0.00385 0.00413 0.00556 0.00594 0.00808 0.01116 0.01368 0.01523 0.01552 0.01582 0.01811 0.01951 0.02140 0.02201 0.02435 0.02503 0.02810 0.02978 0.03173 0.03684 0.03814 0.03948 0.04251 0.04617 0.04841 0.05055 0.05686 0.05852 0.06523 0.06677 0.06849 0.07004 0.07081 0.07109 0.07255 0.07514 0.08207 0.08616 0.08725 0.09124 0.09452 0.09775 0.10204 0.10488 0.10849 0.11365 0.11938 0.12538 0.12822 0.13206 0.14001 0.14587 0.15359 0.16031 0.18296 0.19137 0.20111 0.22925 0.30123 0.40208 0.41330 0.41457 0.43322 0.46371 0.48388 0.50594 0.50735 0.50877 0.51148 0.51447 0.52490 0.52784 0.54270 0.54945 0.55288 0.55397 0.55622 0.55764 0.55932 0.60956 1.23066 5.12935 -5.38237709e-08 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 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66423 2.67726 2.59141 2.86151 3.23097 1.93178 1.92254 2.90013 2.94238 1.81831 1.81849 1.83253 1.86467 1.82052 3.24249 1.84418 1.84867 3.52237 3.46934 1.85216 3.35848 1.85686 1.83119 3.35062 1.83486 1.86245 3.05230 1.81567 1.85272 3.38895 1.81886 1.90145 1.90182 1.94844 1.89712 1.97142 1.85766 1.88382 2.19392 1.99411 1.92323 1.90908 1.89084 1.89697 1.86050 2.00195 1.94551 1.84158 1.86162 2.20719 1.83356 2.07300 1.86557 1.90856 1.79706 1.87508 1.87148 1.80427 1.88694 1.94150 2.17154 2.05778 1.86445 1.74684 2.06005 1.65191 2.04342 2.07358 1.85803 3.16644 3.07053 3.02746 3.10480 2.98258 2.94405 2.93766 2.94160 3.07740 3.04027 3.19073 3.01944 3.04716 3.30905 3.00616 3.12283 2.99839 3.30564 3.04417 3.28239 -0.08467 -2.26074 1.95827 1.00054 -1.15688 -1.04552 3.08025 3.11667 0.95925 2.49336 -1.41854 1.49780 -0.48877 -0.66535 -2.65191 0.50094 -1.58235 2.64581 0.56252 2.77900 0.35778 -1.48581 2.37614 2.14110 -0.04086 -2.05604 2.04519 -0.28567 -2.56266 1.80050 -2.39732 1.60888 -0.31115 0.17599 2.45380 -2.01137 0.26643 0.15058 2.09597 -1.72974 0.21566 0.45007 2.21225 -1.63027 -1.48826 0.27392 2.71458 -0.02964 2.19562 -1.77684 -2.54187 -0.31660 1.99411 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00006 0.00005 -0.00004 -0.00012 0.00024 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00027 0.00017 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00004 0.00002 0.00001 0.00005 0.00007 -0.00003 0.00008 -0.00011 -0.00007 -0.00005 -0.00020 0.00004 -0.00000 -0.00001 -0.00000 -0.00004 0.00000 -0.00024 0.00005 0.00013 0.00021 0.00004 0.00002 -0.00002 0.00013 -0.00036 0.00006 0.00023 -0.00036 0.00004 0.00017 -0.00011 -0.00003 0.00009 -0.00004 -0.00010 0.00016 -0.00001 0.00016 0.00008 0.00002 0.00005 -0.00005 -0.00011 -0.00002 0.00014 0.00009 0.00005 0.00010 0.00013 -0.00012 0.00016 0.00008 -0.00015 -0.00017 -0.00018 0.00024 0.00019 0.00021 0.00016 0.00023 0.00017 0.00000 -0.00004 -0.00006 0.00004 -0.00015 -0.00004 -0.00016 -0.00006 -0.00001 0.00009 0.00023 0.00043 0.00006 0.00026 -0.00013 0.00009 -0.00038 -0.00016 0.00005 -0.00011 -0.00003 0.00018 0.00002 0.00010 0.00005 -0.00022 0.00011 -0.00016 0.00002 0.00007 -0.00017 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2.17174 2.05732 1.86444 1.74709 2.05970 1.65189 2.04360 2.07346 1.85801 3.16658 3.07053 3.02754 3.10477 2.98273 2.94426 2.93777 2.94176 3.07746 3.04000 3.19063 3.01942 3.04700 3.30919 3.00624 3.12286 2.99856 3.30578 3.04435 3.28234 -0.08483 -2.26090 1.95804 1.00073 -1.15670 -1.04532 3.08044 3.11683 0.95940 2.49340 -1.41852 1.49747 -0.48906 -0.66573 -2.65226 0.50079 -1.58242 2.64577 0.56256 2.77910 0.35839 -1.48575 2.37672 2.14103 -0.04074 -2.05642 2.04499 -0.28548 -2.56266 1.80059 -2.39712 1.60889 -0.31104 0.17591 2.45353 -2.01135 0.26627 0.15056 2.09612 -1.72993 0.21563 0.45012 2.21250 -1.62983 -1.48826 0.27412 2.71497 -0.03011 2.19505 -1.77744 -2.54219 -0.31703 1.99368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.001387 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.681650e-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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4099 1.4167 1.3713 1.5142 1.7098 1.0223 1.0174 1.5347 1.557 0.9622 0.9623 0.9697 0.9867 0.9634 1.7159 0.9759 0.9783 1.864 1.8359 0.9801 1.7772 0.9826 0.969 1.7731 0.971 0.9856 1.6152 0.9608 0.9804 1.7934 0.9625 1.0062 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.9662 111.6376 108.6971 112.9543 106.4362 107.9351 125.7025 114.2543 110.193 109.3824 108.3372 108.6885 106.5989 114.703 111.4697 105.5148 106.6627 126.4624 105.055 118.7739 106.8895 109.3526 102.9642 107.4341 107.2277 103.377 108.1137 111.2395 124.4202 117.9021 106.825 100.0867 118.0321 94.6474 117.0794 118.8075 106.4572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 9 4 1 1 2 13 5 5 1 1 9 4 1 1 2 13 5 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9282 173.4609 177.8918 170.8892 168.6814 168.3153 168.5414 176.3222 174.1944 182.8155 173.0012 174.5892 189.5947 172.2401 178.9248 171.7954 189.399 174.4181 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 -4.8512 -129.5307 112.2004 57.3269 -66.2841 -59.9037 176.4854 178.5718 54.9608 142.8588 -81.2762 85.8177 -28.0043 -38.1215 -151.9435 28.7018 -90.662 151.5936 32.2298 159.2252 20.4991 -85.1309 136.1431 122.6761 -2.341 -117.8024 117.1806 -16.3674 -146.8294 103.1611 -137.356 92.182 -17.8275 10.0837 140.5924 -115.2432 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4.713868 5.256126 4.689526 0.000000 5.546792 4.834808 6.728649 6.034469 4.993382 4.868371 4.271033 7.803222 8.610731 6.582512 3.363492 2.393967 4.995604 5.667228 3.773213 4.242164 7.682669 7.325148 6.968463 7.262680 5.857139 5.265932 5.275414 5.893740 5.320442 0.960809 0.000000 4.576782 3.831202 5.574666 5.363570 4.016423 3.671794 3.546513 6.246472 7.243535 5.308117 3.234802 2.340905 3.581721 4.166390 3.816184 2.782065 6.295028 6.002629 5.414031 5.740870 4.667037 4.149365 3.858707 4.390248 3.966050 0.980418 1.558747 0.000000 4.952876 4.258015 5.549481 6.059798 4.343990 3.615405 4.254053 4.868515 6.636694 4.872900 4.505119 3.803510 2.800439 3.125504 5.205147 1.835897 5.680770 5.599270 4.144808 4.694104 4.374607 4.168969 2.612105 3.005240 3.113520 2.769468 3.215261 1.793352 0.000000 5.877663 5.219847 6.435553 6.982793 5.169400 4.392512 5.049899 5.242446 7.402256 5.673755 5.207538 4.478161 3.400041 3.704070 5.956010 2.440866 6.458846 6.438477 4.640110 5.311303 5.175009 5.057837 3.057588 3.436210 3.736853 3.327346 3.542592 2.390406 0.962499 0.000000 4.943437 4.099156 5.373083 6.129612 4.598759 3.855785 4.671558 4.338145 6.000476 4.120515 5.091443 4.420325 2.992832 3.008375 5.697000 2.163864 5.065711 5.130389 3.580674 4.082883 3.622210 3.601560 1.615208 2.127641 2.175687 3.388386 3.887974 2.442867 1.006202 1.577206 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9413,-1.7937,-.0299;.5441,-.9277,-1.0691;-.1977,-2.4807,.4577;1.9443,-2.6384,-.4311;1.4652,-.9616,1.1217;.7974,-.2773,1.4832;2.3224,-.4858,.8497;-3.5613,.2792,2.0674;-3.2758,-2.651,-.3397;-2.3089,-.6489,-1.7892;3.5525,.2495,.241;3.2355,1.0758,-.1954;-.1693,.8079,1.9762;-1.1147,.5942,1.8624;3.9289,-.3017,-.4537;-.0328,1.6519,1.5007;-2.7099,-1.8783,-.2464;-1.8125,-2.2111,-.0354;-2.8934,.3224,1.376;-2.9657,-.5088,.857;-1.8197,.0514,-2.2481;-.8948,-.1969,-2.1004;-2.2375,2.2539,-.6764;-2.6633,1.7678,.0483;-2.1047,1.5634,-1.367;2.4685,2.4638,-.8504;2.9218,3.282,-1.0701;1.5895,2.7131,-.4948;.0345,3.0624,.3274;-.0851,3.95,.6798;-.8247,2.8223,-.138; 0.4842834 0.4281753 0.3004757 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.99D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.14028873e+00 1.05099607e+00 9.91612505e-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 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001652398 -0.001183406 -0.004135723 -0.001739828 0.004541783 0.009188121 0.002841549 0.005332954 -0.001840425 0.000835006 -0.007078475 -0.001627717 -0.002672887 0.000408417 -0.001064047 0.002464405 -0.003373200 -0.000121433 0.002657741 0.002597411 -0.000589662 0.000152581 0.003258344 -0.001487824 0.003000337 0.000865659 -0.000877528 0.002637757 0.001468162 -0.003567980 -0.001169875 -0.000291495 -0.000594235 0.000008169 -0.000797721 0.000251586 -0.000624662 0.000620535 -0.001232854 0.000636110 0.002295108 0.000547238 0.001159369 -0.002894105 0.000120510 -0.001127010 0.000021614 0.001721437 -0.002679100 0.000852898 0.003959904 0.000673533 -0.003069019 -0.001989336 -0.004033409 -0.002905277 0.002448023 0.003218942 0.000260739 -0.000129335 -0.001299661 0.001976005 0.003083357 -0.000810966 -0.005130578 -0.002660789 -0.001200658 -0.000026381 0.001477952 0.001401954 0.002293077 -0.002972252 0.001632714 0.000055951 0.001013709 0.001954508 -0.001697183 -0.001471208 -0.003079987 -0.000715698 0.001940566 -0.000104640 0.003075455 0.000728983 0.000466823 -0.002226783 -0.001901827 -0.002943991 0.001130566 0.001044847 -0.000602424 0.000334646 0.000737941 0.009188121 0.002403580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99167125113 -1012.99167221058 -0.000000959446 -1012.99167219931 0.000000011269 -1012.99167222946 -0.000000030153 -1012.99167222963 -0.000000000165 -1012.99167222967 -0.000000000045 -1012.99167223 6 1.009877676053e+03 -4.557830192358e+03 1.457202462796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT25593.400S Fri Sep 30 00:02:55 2022 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.845505 -0.344764 -0.380584 -0.341125 -0.883952 0.543414 0.533127 0.311667 0.315104 0.306637 -0.681119 0.449913 -0.695512 0.377767 0.268355 0.366765 -0.688083 0.315262 -0.729109 0.393914 -0.566595 0.287374 -0.688411 0.316665 0.404804 -0.662920 0.273294 0.395735 -0.791286 0.286401 0.461758 -0.00000 -24.65576 -24.64467 -24.63558 -19.16785 -19.16769 -19.16369 -19.15052 -19.14265 -19.14087 -19.13711 -19.12279 -19.12168 -6.86664 -1.20528 -1.16420 -1.15612 -1.07015 -1.06057 -1.04824 -1.04341 -1.03592 -1.02357 -1.02156 -1.01692 -1.00375 -0.59770 -0.59147 -0.58354 -0.57028 -0.56469 -0.55947 -0.55432 -0.54964 -0.53924 -0.53272 -0.52219 -0.50869 -0.49663 -0.46434 -0.45022 -0.44058 -0.43442 -0.42619 -0.42198 -0.41788 -0.40950 -0.40402 -0.39609 -0.39156 -0.38623 -0.37836 -0.37016 -0.36657 -0.36093 -0.35645 -0.34867 -0.33973 -0.33640 -0.33564 -0.32527 -0.31377 -0.02178 -0.00347 0.01508 0.02357 0.04187 0.04443 0.06006 0.06293 0.07970 0.09047 0.09482 0.10039 0.10953 0.11331 0.12047 0.12686 0.13659 0.14164 0.14574 0.14792 0.15627 0.16405 0.17220 0.17646 0.17952 0.18228 0.18687 0.19581 0.20008 0.20673 0.21168 0.21788 0.22282 0.22585 0.23061 0.23284 0.23506 0.23660 0.24524 0.24800 0.25702 0.26123 0.26349 0.26947 0.27050 0.27457 0.28259 0.28337 0.29686 0.30259 0.30665 0.30835 0.31413 0.31954 0.32898 0.33431 0.34217 0.35046 0.35678 0.36144 0.37751 0.38255 0.39537 0.40453 0.42586 0.43253 0.43401 0.43760 0.45773 0.46350 0.48022 0.48233 0.50976 0.51477 0.51748 0.52923 0.53262 0.53830 0.54315 0.56407 0.56625 0.57226 0.57457 0.58998 0.59143 0.60558 0.60777 0.61449 0.63163 0.64638 0.65420 0.65908 0.67812 0.68218 0.69904 0.77955 0.92385 0.93448 0.93944 0.95292 0.95887 0.96781 0.98146 0.98981 1.00068 1.00344 1.00865 1.02081 1.02666 1.03342 1.03708 1.04485 1.05265 1.05800 1.06445 1.06727 1.07423 1.07967 1.08789 1.09674 1.10991 1.11396 1.13241 1.13977 1.17444 1.21252 1.22707 1.24686 1.25425 1.26051 1.26624 1.27578 1.29310 1.31387 1.31607 1.32687 1.33815 1.33945 1.34507 1.35820 1.36521 1.36943 1.37908 1.38927 1.40022 1.40483 1.41196 1.42082 1.43198 1.44214 1.45041 1.46311 1.46849 1.48536 1.49362 1.51360 1.51998 1.52963 1.53463 1.54193 1.56007 1.58143 1.59032 1.59562 1.60469 1.62907 1.63690 1.65136 1.65954 1.67580 1.68490 1.70070 1.71734 1.73829 1.74418 1.75915 1.78682 1.80151 1.82745 1.84134 1.86037 1.98001 1.99846 2.00895 2.01201 2.02044 2.02510 2.04403 2.05682 2.13578 2.15810 2.18346 2.20586 2.23534 2.25405 2.26821 2.28809 2.29667 2.31334 2.32405 2.35183 2.35897 2.36435 2.41284 2.41782 2.43973 2.45365 2.48838 2.50694 2.54677 2.59155 2.60412 2.62645 2.63851 2.67279 2.69117 2.71884 2.74038 2.75401 2.79027 2.82835 2.83633 2.85685 2.87950 3.05246 3.06629 3.07463 3.09780 3.10230 3.11084 3.11583 3.11976 3.12639 3.13185 3.14348 3.15294 3.15367 3.16330 3.19760 3.21162 3.22862 3.27184 3.27658 3.29197 3.29869 3.30490 3.30801 3.33291 3.35534 3.36444 3.43018 3.64500 3.65692 3.67516 3.69780 3.70745 3.71081 3.72241 3.75012 3.78074 3.78721 3.79883 3.80988 3.82349 3.82741 3.84084 3.87506 3.88226 3.88928 3.89397 3.90213 3.90527 3.91405 3.92450 3.93316 3.93894 3.97529 3.99063 4.08655 4.24903 4.26985 4.39760 4.66150 4.68355 4.94818 4.97186 4.99203 4.99505 5.00054 5.00908 5.02972 5.04774 5.09249 5.34065 5.36532 5.39190 5.40781 5.41687 5.42957 5.45830 5.48674 5.53721 5.62427 5.64570 5.65277 5.65841 5.66017 5.67339 5.68437 5.74099 5.76980 6.31917 6.34278 6.37675 6.41055 6.43295 6.49965 6.50553 6.64552 6.69131 14.56689 49.86464 49.87213 49.88761 49.88843 49.90625 49.92177 49.93088 49.93980 49.96139 66.83306 66.84490 66.86131 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.845834 -0.369599 -0.381818 -0.328978 -0.852381 0.548065 0.529989 0.311404 0.319587 0.307956 -0.667399 0.431288 -0.707726 0.380387 0.269074 0.367462 -0.691574 0.317106 -0.719677 0.385923 -0.594893 0.304111 -0.679349 0.317858 0.391181 -0.688467 0.291048 0.399833 -0.783567 0.291370 0.455953 -0.00000 -1.17915666e+00 1.12558904e+00 7.60682454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9971 2.8610 1.9335 4.5723 -64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672 9.8213 4.3993 -14.2206 20.0870 -14.9984 3.5672 -38.0715 72.3500 13.1620 -4.6662 -25.6938 10.1135 -5.2819 -2.9020 3.7308 -20.9469 -1754.7365 -1367.5856 -745.6141 170.9645 -233.0589 262.4587 46.2205 -93.1974 2.3701 -524.7864 -417.4606 -388.5138 8.3715 -35.4652 10.7594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9916722 9.643E-9 1.405E-5 9.271103,6.6620808,-15.9331839,9.8329596,-7.7584045,-9.6604735 C01 [X(B1F3H18O9)] -0.7952344 1.5987429 0.2182249 0.000014049 -0.000012105 -0.000069307 -0.000016166 0.000003605 0.000058182 0.000006063 0.000014380 0.000004849 -0.000000922 -0.000002502 0.000003479 0.000013105 0.000004539 0.000008104 -0.000010474 -0.000008183 0.000004405 -0.000005702 -0.000010600 -0.000004396 0.000007907 0.000012980 -0.000002955 0.000011163 -0.000001325 -0.000003402 0.000006184 -0.000003447 -0.000000669 -0.000003724 0.000028317 -0.000009149 -0.000004220 0.000001928 0.000011585 0.000001561 -0.000006324 -0.000012122 0.000007614 0.000019125 0.000006130 0.000010621 -0.000008174 -0.000000058 0.000003629 0.000001619 0.000002270 -0.000007352 0.000014849 0.000014942 -0.000006346 -0.000022525 -0.000019712 -0.000026217 -0.000012985 -0.000000460 0.000014114 -0.000003212 -0.000000334 -0.000011596 0.000017893 0.000005455 0.000003311 -0.000011861 -0.000004713 -0.000012284 -0.000007490 -0.000014010 0.000008854 0.000010615 0.000001898 0.000005228 -0.000006873 0.000007629 0.000005247 -0.000032337 -0.000000709 -0.000010414 0.000007246 0.000011514 0.000001875 0.000015241 -0.000007192 -0.000005449 -0.000018496 0.000002270 -0.000007634 0.000010333 -0.000004267 0.000007974 0.000005768 0.000010742 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8382,1.8643,-.9412;-1.0678,-3.7444,-.6346;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2842,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 9Agua-BF3 CONF142 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8381,1.8643,-.9412;-1.0678,-3.7444,-.6345;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2843,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; Optimization 9Agua-BF3 CONF142 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF142/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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4099 1.4167 1.3713 1.5142 1.7098 1.0223 1.0174 1.5347 1.557 0.9622 0.9623 0.9697 0.9867 0.9634 1.7159 0.9759 0.9783 1.864 1.8359 0.9801 1.7772 0.9826 0.969 1.7731 0.971 0.9856 1.6152 0.9608 0.9804 1.7934 0.9625 1.0062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.9662 111.6376 108.6971 112.9543 106.4362 107.9351 125.7025 114.2543 110.193 109.3824 108.3372 108.6885 106.5989 114.703 111.4697 105.5148 106.6627 126.4624 105.055 118.7739 106.8895 109.3526 102.9642 107.4341 107.2277 103.377 108.1137 111.2395 124.4202 117.9021 106.825 100.0867 118.0321 94.6474 117.0794 118.8075 106.4572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 4 1 1 2 13 5 5 1 1 9 4 1 1 2 13 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9282 173.4609 177.8918 170.8892 168.6814 168.3153 168.5414 176.3222 174.1944 182.8155 173.0012 174.5892 189.5947 172.2401 178.9248 171.7954 189.399 174.4181 188.0671 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -4.8512 -129.5307 112.2004 57.3269 -66.2841 -59.9037 176.4854 178.5718 54.9608 142.8588 -81.2762 85.8177 -28.0043 -38.1215 -151.9435 28.7018 -90.662 151.5936 32.2298 159.2252 20.4991 -85.1309 136.1431 122.6761 -2.341 -117.8024 117.1806 -16.3674 -146.8294 103.1611 -137.356 92.182 -17.8275 10.0837 140.5924 -115.2432 15.2656 8.6276 120.0904 -99.1066 12.3562 25.7874 126.7526 -93.4077 -85.2709 15.6943 155.534 -1.6985 125.7999 -101.8057 -145.6385 -18.1401 114.2543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00050 0.00101 0.00147 0.00154 0.00256 0.00278 0.00308 0.00399 0.00459 0.00525 0.00621 0.00689 0.00752 0.00775 0.00853 0.00901 0.00984 0.01017 0.01069 0.01146 0.01199 0.01310 0.01395 0.01467 0.01474 0.01530 0.01647 0.01745 0.01858 0.01931 0.01987 0.02053 0.02088 0.02209 0.02385 0.02496 0.02597 0.02696 0.02934 0.03092 0.03143 0.03249 0.03980 0.04223 0.04780 0.04952 0.05656 0.05818 0.06451 0.06808 0.06923 0.07374 0.07630 0.07874 0.08386 0.09426 0.10155 0.12417 0.13269 0.15155 0.15523 0.16063 0.23618 0.26678 0.29168 0.34504 0.36781 0.40241 0.40769 0.44624 0.46070 0.46125 0.46688 0.46960 0.47867 0.48613 0.49580 0.50309 0.51130 0.53534 0.53806 0.53992 0.54003 0.54447 1.30054 1.89925 Angle between quadratic step and forces= 76.65 degrees. 1 2 3 0.00136226 0.00000133 0.00000000 0.00000072 0.00000025 0.00000025 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 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66423 2.67726 2.59141 2.86151 3.23097 1.93178 1.92254 2.90013 2.94238 1.81831 1.81849 1.83253 1.86467 1.82052 3.24249 1.84418 1.84867 3.52237 3.46934 1.85216 3.35848 1.85686 1.83119 3.35062 1.83486 1.86245 3.05230 1.81567 1.85272 3.38895 1.81886 1.90145 1.90182 1.94844 1.89712 1.97142 1.85766 1.88382 2.19392 1.99411 1.92323 1.90908 1.89084 1.89697 1.86050 2.00195 1.94551 1.84158 1.86162 2.20719 1.83356 2.07300 1.86557 1.90856 1.79706 1.87508 1.87148 1.80427 1.88694 1.94150 2.17154 2.05778 1.86445 1.74684 2.06005 1.65191 2.04342 2.07358 1.85803 3.16644 3.07053 3.02746 3.10480 2.98258 2.94405 2.93766 2.94160 3.07740 3.04027 3.19073 3.01944 3.04716 3.30905 3.00616 3.12283 2.99839 3.30564 3.04417 3.28239 -0.08467 -2.26074 1.95827 1.00054 -1.15688 -1.04552 3.08025 3.11667 0.95925 2.49336 -1.41854 1.49780 -0.48877 -0.66535 -2.65191 0.50094 -1.58235 2.64581 0.56252 2.77900 0.35778 -1.48581 2.37614 2.14110 -0.04086 -2.05604 2.04519 -0.28567 -2.56266 1.80050 -2.39732 1.60888 -0.31115 0.17599 2.45380 -2.01137 0.26643 0.15058 2.09597 -1.72974 0.21566 0.45007 2.21225 -1.63027 -1.48826 0.27392 2.71458 -0.02964 2.19562 -1.77684 -2.54187 -0.31660 1.99411 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00004 -0.00007 -0.00009 -0.00070 -0.00002 0.00006 0.00006 -0.00040 0.00003 0.00002 0.00001 0.00005 0.00002 -0.00015 0.00004 -0.00001 -0.00050 0.00038 0.00007 -0.00005 0.00004 0.00004 -0.00051 0.00000 0.00004 -0.00026 0.00002 0.00005 -0.00019 0.00002 0.00005 0.00001 -0.00006 -0.00008 0.00004 -0.00003 0.00012 0.00037 0.00014 0.00016 -0.00013 0.00106 0.00006 -0.00000 0.00065 -0.00037 0.00007 -0.00005 0.00020 0.00009 0.00066 -0.00008 -0.00040 0.00001 0.00044 0.00073 -0.00002 0.00079 -0.00018 0.00107 -0.00162 -0.00008 0.00132 -0.00081 -0.00071 0.00050 -0.00066 0.00006 0.00033 0.00029 -0.00005 -0.00025 0.00028 0.00042 -0.00013 0.00021 -0.00023 -0.00053 0.00000 0.00020 -0.00013 -0.00001 0.00038 -0.00014 0.00025 0.00022 0.00047 -0.00030 -0.00069 -0.00064 -0.00079 0.00158 0.00152 0.00163 0.00157 0.00153 0.00147 -0.00102 -0.00062 -0.00043 -0.00102 -0.00073 -0.00133 -0.00093 -0.00124 -0.00071 -0.00102 0.00116 0.00231 0.00179 0.00294 0.00012 0.00013 -0.00000 0.00000 0.00145 0.00033 0.00080 0.00066 -0.00046 0.00001 -0.00016 0.00022 -0.00029 0.00009 -0.00039 0.00047 -0.00082 0.00004 0.00039 0.00136 0.00151 0.00015 0.00112 0.00127 -0.00216 -0.00181 -0.00196 -0.00212 -0.00177 -0.00192 0.00026 0.00004 -0.00007 -0.00009 -0.00070 -0.00002 0.00006 0.00006 -0.00040 0.00003 0.00002 0.00001 0.00005 0.00002 -0.00015 0.00004 -0.00001 -0.00050 0.00038 0.00007 -0.00005 0.00004 0.00004 -0.00051 0.00000 0.00004 -0.00026 0.00002 0.00005 -0.00019 0.00002 0.00005 0.00001 -0.00006 -0.00008 0.00004 -0.00003 0.00012 0.00037 0.00014 0.00016 -0.00013 0.00106 0.00006 -0.00001 0.00065 -0.00037 0.00007 -0.00005 0.00020 0.00009 0.00066 -0.00008 -0.00040 0.00001 0.00044 0.00073 -0.00002 0.00079 -0.00018 0.00107 -0.00162 -0.00008 0.00132 -0.00081 -0.00071 0.00050 -0.00066 0.00006 0.00033 0.00029 -0.00005 -0.00025 0.00028 0.00042 -0.00013 0.00021 -0.00023 -0.00052 0.00000 0.00020 -0.00013 -0.00001 0.00038 -0.00014 0.00025 0.00022 0.00047 -0.00030 -0.00069 -0.00064 -0.00079 0.00158 0.00152 0.00163 0.00157 0.00153 0.00147 -0.00102 -0.00062 -0.00043 -0.00102 -0.00073 -0.00133 -0.00093 -0.00124 -0.00071 -0.00102 0.00116 0.00231 0.00179 0.00294 0.00012 0.00013 -0.00000 0.00000 0.00145 0.00033 0.00080 0.00066 -0.00046 0.00001 -0.00016 0.00022 -0.00029 0.00009 -0.00039 0.00047 -0.00082 0.00004 0.00039 0.00136 0.00151 0.00015 0.00112 0.00127 -0.00216 -0.00181 -0.00196 -0.00212 -0.00177 -0.00192 2.66449 2.67730 2.59135 2.86142 3.23026 1.93176 1.92260 2.90019 2.94198 1.81833 1.81851 1.83254 1.86472 1.82054 3.24234 1.84422 1.84867 3.52187 3.46972 1.85224 3.35842 1.85690 1.83123 3.35011 1.83486 1.86249 3.05204 1.81569 1.85277 3.38875 1.81888 1.90150 1.90183 1.94838 1.89704 1.97147 1.85763 1.88394 2.19429 1.99426 1.92339 1.90896 1.89190 1.89703 1.86050 2.00259 1.94515 1.84165 1.86157 2.20739 1.83364 2.07365 1.86549 1.90816 1.79707 1.87552 1.87220 1.80425 1.88773 1.94131 2.17261 2.05616 1.86436 1.74816 2.05924 1.65120 2.04392 2.07292 1.85809 3.16677 3.07082 3.02741 3.10454 2.98286 2.94446 2.93753 2.94181 3.07717 3.03974 3.19074 3.01964 3.04703 3.30904 3.00653 3.12269 2.99864 3.30586 3.04464 3.28209 -0.08536 -2.26138 1.95747 1.00213 -1.15536 -1.04389 3.08182 3.11820 0.96072 2.49234 -1.41916 1.49737 -0.48979 -0.66608 -2.65324 0.50001 -1.58359 2.64510 0.56149 2.78017 0.36009 -1.48402 2.37908 2.14123 -0.04073 -2.05604 2.04519 -0.28422 -2.56233 1.80130 -2.39665 1.60842 -0.31113 0.17583 2.45402 -2.01166 0.26652 0.15019 2.09644 -1.73056 0.21569 0.45047 2.21361 -1.62876 -1.48810 0.27504 2.71585 -0.03180 2.19382 -1.77880 -2.54399 -0.31838 1.99219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.006651 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106266e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.7904910997 31 31 31 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) -0.0321098213 0.000000 1.409851 0.000000 1.416743 2.300693 0.000000 1.371316 2.300864 2.324444 0.000000 1.514246 2.376834 2.348215 2.335021 0.000000 2.147020 2.646094 2.626287 3.248839 1.022254 0.000000 2.095591 2.653227 3.237945 2.533184 1.017363 1.664429 0.000000 5.382247 5.305475 4.639185 6.713133 5.263053 4.432732 6.056837 0.000000 4.314543 4.253636 3.184261 5.220933 5.240941 5.054620 6.119044 3.802875 0.000000 3.869070 2.955637 3.586255 4.887951 4.776550 4.527310 5.332874 4.159714 2.654142 0.000000 3.326583 3.486101 4.643831 3.373116 2.568842 3.067723 1.557040 7.344512 7.441512 6.267782 0.000000 3.677592 3.467207 4.986248 3.939281 3.003271 3.254682 2.089198 7.207715 7.503860 6.021297 0.986739 0.000000 3.467861 3.577043 3.622422 4.705266 2.556010 1.534682 3.025114 3.434098 5.194022 4.569302 4.144215 4.047298 0.000000 3.675558 3.696152 3.502741 5.006712 3.102454 2.135285 3.742394 2.475240 4.477826 4.038051 4.952817 4.836444 0.975898 0.000000 3.366234 3.496854 4.754801 3.065863 2.997842 3.682189 2.076956 7.924397 7.578981 6.388657 0.963376 1.563606 4.891941 5.621834 0.000000 3.894031 3.686619 4.265414 5.103659 3.036145 2.100305 3.246620 3.828224 5.693794 4.614978 4.050657 3.727025 0.978276 1.555680 4.830249 0.000000 3.658614 3.488386 2.677635 4.719466 4.488200 4.225696 5.335214 3.276203 0.962303 2.013077 6.631953 6.639112 4.313976 3.620086 6.826635 4.762533 0.000000 2.785246 2.875567 1.709754 3.801645 3.693697 3.585724 4.566939 3.698850 1.558061 2.400565 5.908775 6.025908 3.982541 3.458014 6.065024 4.522088 0.980122 0.000000 4.599961 4.399764 3.995988 5.952789 4.550988 3.740811 5.304249 0.962207 3.454149 3.362117 6.545494 6.371916 2.831383 1.863958 7.090974 3.156944 2.740288 3.095005 0.000000 4.207427 4.025421 3.421983 5.504793 4.461914 3.821942 5.288173 1.562282 2.473324 2.730083 6.591023 6.486461 3.287285 2.377756 7.021185 3.699321 1.777228 2.241448 0.982606 0.000000 3.993503 2.817112 4.045230 4.970304 4.813799 4.569520 5.200202 4.659245 3.614630 0.969734 5.924142 5.551452 4.597921 4.205732 6.032526 4.450649 2.919448 3.164660 3.789556 3.356905 0.000000 3.194959 1.915149 3.499344 4.099674 4.066454 3.963869 4.374527 4.970632 3.846078 1.516911 5.045722 4.723141 4.260780 4.046959 5.098081 4.138685 3.091795 3.027102 4.043476 3.623828 0.969024 0.000000 5.187074 4.244298 5.278616 6.440649 5.223318 4.503540 5.534239 3.630456 5.024928 3.109636 6.195424 5.619036 3.661233 3.234375 6.678722 3.156422 4.181322 4.530746 2.893694 3.242547 2.737851 3.136402 0.000000 5.067857 4.336059 4.929166 6.393265 5.064233 4.268241 5.529723 2.664403 4.477929 3.056561 6.401400 5.944255 3.295139 2.658303 6.927597 3.007035 3.658323 4.069687 1.976115 2.434819 2.988502 3.406524 0.970965 0.000000 4.726140 3.648373 4.829241 5.909781 5.031320 4.464838 5.358420 3.945383 4.493182 2.261520 6.026287 5.488978 3.936209 3.514122 6.381030 3.539009 3.669854 4.013186 3.112333 3.159385 1.773072 2.258434 0.985564 1.535221 0.000000 4.596946 3.905623 5.767892 5.146181 4.077915 3.968889 3.407691 7.045837 7.708420 5.778769 2.696223 1.715853 4.205926 4.867689 3.152509 3.527528 6.784905 6.391063 6.188125 6.425133 5.114874 4.466902 4.713868 5.256126 4.689526 0.000000 5.546792 4.834808 6.728649 6.034469 4.993382 4.868371 4.271033 7.803222 8.610731 6.582512 3.363492 2.393967 4.995604 5.667228 3.773213 4.242164 7.682669 7.325148 6.968463 7.262680 5.857139 5.265932 5.275414 5.893740 5.320442 0.960809 0.000000 4.576782 3.831202 5.574666 5.363570 4.016423 3.671794 3.546513 6.246472 7.243535 5.308117 3.234802 2.340905 3.581721 4.166390 3.816184 2.782065 6.295028 6.002629 5.414031 5.740870 4.667037 4.149365 3.858707 4.390248 3.966050 0.980418 1.558747 0.000000 4.952876 4.258015 5.549481 6.059798 4.343990 3.615405 4.254053 4.868515 6.636694 4.872900 4.505119 3.803510 2.800439 3.125504 5.205147 1.835897 5.680770 5.599270 4.144808 4.694104 4.374607 4.168969 2.612105 3.005240 3.113520 2.769468 3.215261 1.793352 0.000000 5.877663 5.219847 6.435553 6.982793 5.169400 4.392512 5.049899 5.242446 7.402256 5.673755 5.207538 4.478161 3.400041 3.704070 5.956010 2.440866 6.458846 6.438477 4.640110 5.311303 5.175009 5.057837 3.057588 3.436210 3.736853 3.327346 3.542592 2.390406 0.962499 0.000000 4.943437 4.099156 5.373083 6.129612 4.598759 3.855785 4.671558 4.338145 6.000476 4.120515 5.091443 4.420325 2.992832 3.008375 5.697000 2.163864 5.065711 5.130389 3.580674 4.082883 3.622210 3.601560 1.615208 2.127641 2.175687 3.388386 3.887974 2.442867 1.006202 1.577206 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9413,-1.7937,-.0299;.5441,-.9277,-1.0691;-.1977,-2.4807,.4577;1.9443,-2.6384,-.4311;1.4652,-.9616,1.1217;.7974,-.2773,1.4832;2.3224,-.4858,.8497;-3.5613,.2792,2.0674;-3.2758,-2.651,-.3397;-2.3089,-.6489,-1.7892;3.5525,.2495,.241;3.2355,1.0758,-.1954;-.1693,.8079,1.9762;-1.1147,.5942,1.8624;3.9289,-.3017,-.4537;-.0328,1.6519,1.5007;-2.7099,-1.8783,-.2464;-1.8125,-2.2111,-.0354;-2.8934,.3224,1.376;-2.9657,-.5088,.857;-1.8197,.0514,-2.2481;-.8948,-.1969,-2.1004;-2.2375,2.2539,-.6764;-2.6633,1.7678,.0483;-2.1047,1.5634,-1.367;2.4685,2.4638,-.8504;2.9218,3.282,-1.0701;1.5895,2.7131,-.4948;.0345,3.0624,.3274;-.0851,3.95,.6798;-.8247,2.8223,-.138; 0.4842834 0.4281753 0.3004757 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= 394 RedAO= T EigKep= 1.99D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99167222965 -1012.99167223 1 1.009877680788e+03 -4.557830189685e+03 1.457202455389e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.69% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.22D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.47D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.76D-02 1.76D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.89D-05 9.37D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.41D-07 3.14D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-10 8.96D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.14D-14 2.87D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.30D-17 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.176 1.065 96.254 -2.728 0.431 83.288 113.799 0.729 112.053 -4.185 0.409 101.814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9589.800S Fri Sep 30 00:22:55 2022 -24.65576 -24.64467 -24.63558 -19.16785 -19.16769 -19.16369 -19.15052 -19.14265 -19.14087 -19.13711 -19.12279 -19.12168 -6.86664 -1.20528 -1.16420 -1.15612 -1.07015 -1.06057 -1.04824 -1.04341 -1.03592 -1.02357 -1.02156 -1.01692 -1.00375 -0.59770 -0.59147 -0.58354 -0.57028 -0.56469 -0.55947 -0.55432 -0.54964 -0.53924 -0.53272 -0.52219 -0.50869 -0.49663 -0.46434 -0.45022 -0.44058 -0.43442 -0.42619 -0.42198 -0.41788 -0.40950 -0.40402 -0.39609 -0.39156 -0.38623 -0.37836 -0.37016 -0.36657 -0.36093 -0.35645 -0.34867 -0.33973 -0.33640 -0.33564 -0.32527 -0.31377 -0.02178 -0.00347 0.01508 0.02357 0.04187 0.04443 0.06006 0.06293 0.07970 0.09047 0.09482 0.10039 0.10953 0.11331 0.12047 0.12686 0.13659 0.14164 0.14574 0.14792 0.15627 0.16405 0.17220 0.17646 0.17952 0.18228 0.18687 0.19581 0.20008 0.20673 0.21168 0.21788 0.22282 0.22585 0.23061 0.23284 0.23506 0.23660 0.24524 0.24800 0.25702 0.26123 0.26349 0.26947 0.27050 0.27457 0.28259 0.28337 0.29686 0.30259 0.30665 0.30835 0.31413 0.31954 0.32898 0.33431 0.34217 0.35046 0.35678 0.36144 0.37751 0.38255 0.39537 0.40453 0.42586 0.43253 0.43401 0.43760 0.45773 0.46350 0.48022 0.48233 0.50976 0.51477 0.51748 0.52923 0.53262 0.53830 0.54315 0.56407 0.56625 0.57226 0.57457 0.58998 0.59143 0.60558 0.60777 0.61449 0.63163 0.64638 0.65420 0.65908 0.67812 0.68218 0.69904 0.77955 0.92385 0.93448 0.93944 0.95292 0.95887 0.96781 0.98146 0.98981 1.00068 1.00344 1.00865 1.02081 1.02666 1.03342 1.03708 1.04485 1.05265 1.05800 1.06445 1.06727 1.07423 1.07967 1.08789 1.09674 1.10991 1.11396 1.13241 1.13977 1.17444 1.21252 1.22707 1.24686 1.25425 1.26051 1.26624 1.27578 1.29310 1.31387 1.31607 1.32687 1.33814 1.33945 1.34507 1.35820 1.36521 1.36943 1.37908 1.38927 1.40022 1.40483 1.41196 1.42082 1.43198 1.44214 1.45041 1.46311 1.46849 1.48536 1.49362 1.51360 1.51998 1.52963 1.53463 1.54193 1.56007 1.58143 1.59032 1.59562 1.60469 1.62907 1.63690 1.65136 1.65954 1.67580 1.68490 1.70070 1.71734 1.73829 1.74418 1.75915 1.78682 1.80151 1.82745 1.84134 1.86037 1.98001 1.99846 2.00895 2.01201 2.02044 2.02510 2.04403 2.05682 2.13578 2.15810 2.18346 2.20586 2.23534 2.25405 2.26821 2.28809 2.29667 2.31334 2.32405 2.35183 2.35897 2.36435 2.41284 2.41782 2.43973 2.45365 2.48838 2.50694 2.54677 2.59155 2.60412 2.62645 2.63851 2.67279 2.69117 2.71884 2.74038 2.75401 2.79027 2.82835 2.83633 2.85685 2.87950 3.05246 3.06629 3.07463 3.09780 3.10230 3.11084 3.11583 3.11976 3.12639 3.13185 3.14348 3.15294 3.15367 3.16330 3.19760 3.21162 3.22862 3.27184 3.27658 3.29197 3.29869 3.30490 3.30801 3.33291 3.35534 3.36444 3.43018 3.64500 3.65692 3.67516 3.69780 3.70745 3.71081 3.72241 3.75012 3.78074 3.78721 3.79883 3.80988 3.82349 3.82741 3.84084 3.87506 3.88225 3.88928 3.89397 3.90213 3.90527 3.91405 3.92450 3.93316 3.93894 3.97529 3.99063 4.08655 4.24903 4.26985 4.39760 4.66150 4.68355 4.94818 4.97186 4.99203 4.99505 5.00054 5.00908 5.02972 5.04774 5.09249 5.34065 5.36532 5.39190 5.40781 5.41687 5.42957 5.45830 5.48674 5.53721 5.62427 5.64570 5.65277 5.65841 5.66017 5.67339 5.68437 5.74099 5.76980 6.31917 6.34278 6.37675 6.41055 6.43295 6.49965 6.50553 6.64552 6.69131 14.56689 49.86464 49.87213 49.88761 49.88843 49.90625 49.92177 49.93088 49.93980 49.96139 66.83306 66.84490 66.86131 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.845834 -0.369599 -0.381818 -0.328978 -0.852381 0.548065 0.529989 0.311404 0.319587 0.307956 -0.667399 0.431288 -0.707726 0.380387 0.269074 0.367461 -0.691574 0.317106 -0.719677 0.385923 -0.594893 0.304111 -0.679349 0.317858 0.391181 -0.688467 0.291048 0.399833 -0.783568 0.291370 0.455953 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.845834 -0.369599 -0.381818 -0.328978 0.225674 0.032962 0.040122 -0.054882 -0.022350 0.017174 0.029690 0.002414 -0.036245 -0.00000 -1.17915684e+00 1.12558922e+00 7.60683277e-01 1.00175579e+02 1.06532115e+00 9.62537101e+01 -2.72772205e+00 4.30654453e-01 8.32880340e+01 -4.2303 -2.7704 -0.5625 -0.0010 -0.0008 0.0010 15.9148 28.8996 40.8296 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8943 28.8937 40.8252 51.6079 59.1041 65.6192 69.4368 82.1218 83.7706 91.4425 113.5458 143.7473 154.6036 161.5138 166.3508 180.3039 187.9235 194.9386 215.6630 240.8534 258.1936 261.8989 283.3479 287.6505 294.1419 304.6149 349.4464 356.4525 370.0624 372.5341 375.1556 402.8969 433.8564 454.7202 486.6306 493.8485 495.0092 507.7232 523.2678 547.9045 569.1229 575.3036 602.6599 647.0658 684.4593 707.0761 735.0139 743.0268 747.1348 794.9986 853.6180 882.2956 920.4746 944.4021 1000.3021 1039.0878 1096.1127 1104.3432 1174.9006 1340.2436 1644.2883 1654.5051 1656.2314 1671.6880 1679.5781 1696.9560 1711.8747 1743.7784 1788.5154 2724.1475 2877.0950 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9916722 2.848E-9 1.406E-5 0.2423569 0.267551 -1012.7241213 -1012.7231771 -1012.8048598 9.2711045,6.662083,-15.9331875,9.8329628,-7.7584053,-9.6604705 C01 [X(B1F3H18O9)] -0.7952349 1.5987435 0.2182244 2.0051597 0.0303981 -0.0797623 0.0105972 1.9377985 0.1214189 0.0245341 0.1027139 1.7405019 -0.5270195 -0.0202675 0.0127658 -0.0215612 -0.5508635 -0.1341101 -0.0274369 -0.1934318 -1.1002654 -0.7510302 -0.3664918 0.0909909 -0.3578603 -0.9777729 0.0266684 0.07845 0.0203841 -0.54616 -0.6026339 0.2148227 0.0906073 0.2066438 -0.9868146 -0.1886596 0.0502654 -0.1453353 -0.4835815 -1.1868127 -0.0240016 -0.0227206 0.0068441 -1.2465876 0.017643 -0.0707944 0.012917 -0.6052983 0.4463231 -0.4348791 -0.0950577 -0.439473 1.0984502 0.1921856 -0.0972176 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8382,1.8643,-.9412;-1.0678,-3.7444,-.6346;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2842,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8381,1.8643,-.9412;-1.0678,-3.7444,-.6345;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2843,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF142 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.7904910997 31 31 31 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) -0.0321098213 0.000000 1.409851 0.000000 1.416743 2.300693 0.000000 1.371316 2.300864 2.324444 0.000000 1.514246 2.376834 2.348215 2.335021 0.000000 2.147020 2.646094 2.626287 3.248839 1.022254 0.000000 2.095591 2.653227 3.237945 2.533184 1.017363 1.664429 0.000000 5.382247 5.305475 4.639185 6.713133 5.263053 4.432732 6.056837 0.000000 4.314543 4.253636 3.184261 5.220933 5.240941 5.054620 6.119044 3.802875 0.000000 3.869070 2.955637 3.586255 4.887951 4.776550 4.527310 5.332874 4.159714 2.654142 0.000000 3.326583 3.486101 4.643831 3.373116 2.568842 3.067723 1.557040 7.344512 7.441512 6.267782 0.000000 3.677592 3.467207 4.986248 3.939281 3.003271 3.254682 2.089198 7.207715 7.503860 6.021297 0.986739 0.000000 3.467861 3.577043 3.622422 4.705266 2.556010 1.534682 3.025114 3.434098 5.194022 4.569302 4.144215 4.047298 0.000000 3.675558 3.696152 3.502741 5.006712 3.102454 2.135285 3.742394 2.475240 4.477826 4.038051 4.952817 4.836444 0.975898 0.000000 3.366234 3.496854 4.754801 3.065863 2.997842 3.682189 2.076956 7.924397 7.578981 6.388657 0.963376 1.563606 4.891941 5.621834 0.000000 3.894031 3.686619 4.265414 5.103659 3.036145 2.100305 3.246620 3.828224 5.693794 4.614978 4.050657 3.727025 0.978276 1.555680 4.830249 0.000000 3.658614 3.488386 2.677635 4.719466 4.488200 4.225696 5.335214 3.276203 0.962303 2.013077 6.631953 6.639112 4.313976 3.620086 6.826635 4.762533 0.000000 2.785246 2.875567 1.709754 3.801645 3.693697 3.585724 4.566939 3.698850 1.558061 2.400565 5.908775 6.025908 3.982541 3.458014 6.065024 4.522088 0.980122 0.000000 4.599961 4.399764 3.995988 5.952789 4.550988 3.740811 5.304249 0.962207 3.454149 3.362117 6.545494 6.371916 2.831383 1.863958 7.090974 3.156944 2.740288 3.095005 0.000000 4.207427 4.025421 3.421983 5.504793 4.461914 3.821942 5.288173 1.562282 2.473324 2.730083 6.591023 6.486461 3.287285 2.377756 7.021185 3.699321 1.777228 2.241448 0.982606 0.000000 3.993503 2.817112 4.045230 4.970304 4.813799 4.569520 5.200202 4.659245 3.614630 0.969734 5.924142 5.551452 4.597921 4.205732 6.032526 4.450649 2.919448 3.164660 3.789556 3.356905 0.000000 3.194959 1.915149 3.499344 4.099674 4.066454 3.963869 4.374527 4.970632 3.846078 1.516911 5.045722 4.723141 4.260780 4.046959 5.098081 4.138685 3.091795 3.027102 4.043476 3.623828 0.969024 0.000000 5.187074 4.244298 5.278616 6.440649 5.223318 4.503540 5.534239 3.630456 5.024928 3.109636 6.195424 5.619036 3.661233 3.234375 6.678722 3.156422 4.181322 4.530746 2.893694 3.242547 2.737851 3.136402 0.000000 5.067857 4.336059 4.929166 6.393265 5.064233 4.268241 5.529723 2.664403 4.477929 3.056561 6.401400 5.944255 3.295139 2.658303 6.927597 3.007035 3.658323 4.069687 1.976115 2.434819 2.988502 3.406524 0.970965 0.000000 4.726140 3.648373 4.829241 5.909781 5.031320 4.464838 5.358420 3.945383 4.493182 2.261520 6.026287 5.488978 3.936209 3.514122 6.381030 3.539009 3.669854 4.013186 3.112333 3.159385 1.773072 2.258434 0.985564 1.535221 0.000000 4.596946 3.905623 5.767892 5.146181 4.077915 3.968889 3.407691 7.045837 7.708420 5.778769 2.696223 1.715853 4.205926 4.867689 3.152509 3.527528 6.784905 6.391063 6.188125 6.425133 5.114874 4.466902 4.713868 5.256126 4.689526 0.000000 5.546792 4.834808 6.728649 6.034469 4.993382 4.868371 4.271033 7.803222 8.610731 6.582512 3.363492 2.393967 4.995604 5.667228 3.773213 4.242164 7.682669 7.325148 6.968463 7.262680 5.857139 5.265932 5.275414 5.893740 5.320442 0.960809 0.000000 4.576782 3.831202 5.574666 5.363570 4.016423 3.671794 3.546513 6.246472 7.243535 5.308117 3.234802 2.340905 3.581721 4.166390 3.816184 2.782065 6.295028 6.002629 5.414031 5.740870 4.667037 4.149365 3.858707 4.390248 3.966050 0.980418 1.558747 0.000000 4.952876 4.258015 5.549481 6.059798 4.343990 3.615405 4.254053 4.868515 6.636694 4.872900 4.505119 3.803510 2.800439 3.125504 5.205147 1.835897 5.680770 5.599270 4.144808 4.694104 4.374607 4.168969 2.612105 3.005240 3.113520 2.769468 3.215261 1.793352 0.000000 5.877663 5.219847 6.435553 6.982793 5.169400 4.392512 5.049899 5.242446 7.402256 5.673755 5.207538 4.478161 3.400041 3.704070 5.956010 2.440866 6.458846 6.438477 4.640110 5.311303 5.175009 5.057837 3.057588 3.436210 3.736853 3.327346 3.542592 2.390406 0.962499 0.000000 4.943437 4.099156 5.373083 6.129612 4.598759 3.855785 4.671558 4.338145 6.000476 4.120515 5.091443 4.420325 2.992832 3.008375 5.697000 2.163864 5.065711 5.130389 3.580674 4.082883 3.622210 3.601560 1.615208 2.127641 2.175687 3.388386 3.887974 2.442867 1.006202 1.577206 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9413,-1.7937,-.0299;.5441,-.9277,-1.0691;-.1977,-2.4807,.4577;1.9443,-2.6384,-.4311;1.4652,-.9616,1.1217;.7974,-.2773,1.4832;2.3224,-.4858,.8497;-3.5613,.2792,2.0674;-3.2758,-2.651,-.3397;-2.3089,-.6489,-1.7892;3.5525,.2495,.241;3.2355,1.0758,-.1954;-.1693,.8079,1.9762;-1.1147,.5942,1.8624;3.9289,-.3017,-.4537;-.0328,1.6519,1.5007;-2.7099,-1.8783,-.2464;-1.8125,-2.2111,-.0354;-2.8934,.3224,1.376;-2.9657,-.5088,.857;-1.8197,.0514,-2.2481;-.8948,-.1969,-2.1004;-2.2375,2.2539,-.6764;-2.6633,1.7678,.0483;-2.1047,1.5634,-1.367;2.4685,2.4638,-.8504;2.9218,3.282,-1.0701;1.5895,2.7131,-.4948;.0345,3.0624,.3274;-.0851,3.95,.6798;-.8247,2.8223,-.138; 0.4842834 0.4281753 0.3004757 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= 394 RedAO= T EigKep= 1.99D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99167222970 -1012.99167223 1 1.009877673859e+03 -4.557830190869e+03 1.457202463502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT88.500S Fri Sep 30 00:23:07 2022 -24.65576 -24.64467 -24.63558 -19.16785 -19.16769 -19.16369 -19.15051 -19.14265 -19.14087 -19.13711 -19.12279 -19.12168 -6.86664 -1.20528 -1.16420 -1.15612 -1.07015 -1.06057 -1.04824 -1.04341 -1.03592 -1.02357 -1.02156 -1.01692 -1.00375 -0.59770 -0.59147 -0.58354 -0.57028 -0.56469 -0.55947 -0.55432 -0.54964 -0.53924 -0.53272 -0.52219 -0.50869 -0.49663 -0.46434 -0.45022 -0.44058 -0.43442 -0.42619 -0.42198 -0.41788 -0.40950 -0.40402 -0.39609 -0.39156 -0.38623 -0.37836 -0.37016 -0.36657 -0.36093 -0.35645 -0.34867 -0.33973 -0.33640 -0.33564 -0.32527 -0.31377 -0.02178 -0.00347 0.01508 0.02357 0.04187 0.04443 0.06006 0.06293 0.07970 0.09047 0.09482 0.10039 0.10953 0.11331 0.12047 0.12686 0.13659 0.14164 0.14574 0.14792 0.15627 0.16405 0.17220 0.17646 0.17952 0.18228 0.18687 0.19581 0.20008 0.20673 0.21168 0.21788 0.22282 0.22585 0.23061 0.23284 0.23506 0.23660 0.24524 0.24800 0.25702 0.26123 0.26349 0.26947 0.27050 0.27457 0.28259 0.28337 0.29686 0.30259 0.30665 0.30835 0.31413 0.31954 0.32898 0.33431 0.34217 0.35046 0.35678 0.36144 0.37751 0.38255 0.39537 0.40453 0.42586 0.43253 0.43401 0.43760 0.45773 0.46350 0.48022 0.48233 0.50976 0.51477 0.51748 0.52923 0.53262 0.53830 0.54315 0.56407 0.56625 0.57226 0.57457 0.58998 0.59143 0.60558 0.60777 0.61449 0.63163 0.64638 0.65420 0.65908 0.67812 0.68218 0.69904 0.77955 0.92385 0.93448 0.93944 0.95292 0.95887 0.96781 0.98146 0.98981 1.00068 1.00344 1.00865 1.02081 1.02666 1.03342 1.03708 1.04485 1.05265 1.05800 1.06445 1.06727 1.07423 1.07967 1.08789 1.09674 1.10991 1.11396 1.13241 1.13977 1.17444 1.21252 1.22707 1.24686 1.25425 1.26051 1.26624 1.27578 1.29310 1.31387 1.31607 1.32687 1.33815 1.33945 1.34507 1.35820 1.36521 1.36943 1.37908 1.38927 1.40022 1.40483 1.41196 1.42082 1.43198 1.44214 1.45041 1.46311 1.46849 1.48536 1.49362 1.51360 1.51998 1.52963 1.53463 1.54193 1.56007 1.58143 1.59032 1.59562 1.60469 1.62907 1.63690 1.65136 1.65954 1.67580 1.68490 1.70070 1.71734 1.73829 1.74418 1.75915 1.78682 1.80151 1.82745 1.84134 1.86037 1.98001 1.99846 2.00895 2.01201 2.02044 2.02510 2.04403 2.05682 2.13578 2.15810 2.18346 2.20586 2.23534 2.25405 2.26821 2.28809 2.29667 2.31334 2.32405 2.35183 2.35897 2.36435 2.41284 2.41782 2.43973 2.45365 2.48838 2.50694 2.54677 2.59155 2.60412 2.62645 2.63851 2.67279 2.69117 2.71884 2.74038 2.75401 2.79027 2.82835 2.83633 2.85685 2.87950 3.05246 3.06629 3.07463 3.09780 3.10230 3.11084 3.11583 3.11976 3.12639 3.13185 3.14348 3.15294 3.15367 3.16330 3.19760 3.21162 3.22862 3.27184 3.27658 3.29197 3.29869 3.30490 3.30801 3.33291 3.35534 3.36444 3.43018 3.64500 3.65692 3.67516 3.69780 3.70745 3.71081 3.72241 3.75012 3.78074 3.78721 3.79883 3.80988 3.82349 3.82741 3.84084 3.87506 3.88226 3.88928 3.89397 3.90213 3.90527 3.91405 3.92450 3.93316 3.93894 3.97529 3.99063 4.08655 4.24903 4.26985 4.39760 4.66150 4.68355 4.94818 4.97186 4.99203 4.99505 5.00054 5.00908 5.02972 5.04774 5.09249 5.34065 5.36532 5.39190 5.40781 5.41687 5.42957 5.45830 5.48674 5.53721 5.62428 5.64570 5.65277 5.65841 5.66017 5.67339 5.68437 5.74099 5.76980 6.31917 6.34278 6.37675 6.41055 6.43295 6.49965 6.50553 6.64552 6.69131 14.56689 49.86464 49.87213 49.88761 49.88843 49.90625 49.92177 49.93088 49.93980 49.96139 66.83306 66.84490 66.86131 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.845834 -0.369599 -0.381818 -0.328978 -0.852381 0.548065 0.529989 0.311404 0.319587 0.307956 -0.667400 0.431288 -0.707727 0.380387 0.269074 0.367462 -0.691574 0.317106 -0.719677 0.385923 -0.594893 0.304111 -0.679349 0.317858 0.391181 -0.688467 0.291048 0.399833 -0.783567 0.291369 0.455953 -0.00000 -2.9971 2.8610 1.9335 4.5723 -64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672 9.8213 4.3994 -14.2206 20.0870 -14.9984 3.5672 -38.0715 72.3500 13.1620 -4.6662 -25.6938 10.1135 -5.2819 -2.9020 3.7308 -20.9469 -1754.7364 -1367.5856 -745.6141 170.9645 -233.0588 262.4588 46.2205 -93.1974 2.3701 -524.7864 -417.4606 -388.5138 8.3715 -35.4652 10.7594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9916722 RMSD=3.045e-09 Dipole=-0.7952346,1.5987429,0.218225 Quadrupole=9.271105,6.6620816,-15.9331867,9.8329605,-7.7584046,-9.6604732 PG=C01 [X(B1F3H18O9)] 0 1.1329738718 -1.235210551 -1.0724397763 0 0.9934698467 -1.0868394156 0.3226249101 0 1.9362206086 -0.1794410582 -1.5697382575 0 1.6151649035 -2.4755827233 -1.4033134895 0 -0.2286135235 -1.0773452434 -1.7159440541 0 -0.6893943315 -0.1881455139 -1.5109866695 0 -0.8378494976 -1.84448017 -1.441422665 0 0.2711094889 4.0656062928 -0.7159152299 0 3.5776925986 2.2343961266 -0.2975429297 0 2.1453953025 1.2545667564 1.7106720839 0 -1.6660686925 -3.017742661 -0.8398576098 0 -2.050716092 -2.7183120001 0.0180705162 0 -1.4222412798 1.1083556536 -1.1404875308 0 -0.8381500211 1.8643340221 -0.941213268 0 -1.0678461294 -3.7444286509 -0.6345504697 0 -1.9783346921 0.9903456088 -0.3443359727 0 2.6835838334 1.9345156079 -0.1060557852 0 2.5305995154 1.1377065838 -0.6559023559 0 0.2645345237 3.2109061579 -0.2740021078 0 1.1936920352 2.8917649449 -0.2558464667 0 1.5670821089 0.79502901 2.3389734812 0 1.3596123598 -0.0320400949 1.8786243546 0 -0.7433317921 2.2622256174 2.267193499 0 -0.4757572563 2.8146218128 1.5148405837 0 0.0614908584 1.7245431297 2.4529223188 0 -2.6394721485 -1.9750286613 1.4481224648 0 -3.3998895213 -2.2842499644 1.9474229155 0 -2.6568713671 -0.9953595548 1.4822581248 0 -2.6909717378 0.7916855326 1.3359018553 0 -3.5253769715 1.2312133274 1.5282212532 0 -1.9736220262 1.3293621236 1.7928002618 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8381,1.8643,-.9412;-1.0678,-3.7444,-.6345;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2843,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF142 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.7904910997 31 31 31 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) -0.0321098213 0.000000 1.409851 0.000000 1.416743 2.300693 0.000000 1.371316 2.300864 2.324444 0.000000 1.514246 2.376834 2.348215 2.335021 0.000000 2.147020 2.646094 2.626287 3.248839 1.022254 0.000000 2.095591 2.653227 3.237945 2.533184 1.017363 1.664429 0.000000 5.382247 5.305475 4.639185 6.713133 5.263053 4.432732 6.056837 0.000000 4.314543 4.253636 3.184261 5.220933 5.240941 5.054620 6.119044 3.802875 0.000000 3.869070 2.955637 3.586255 4.887951 4.776550 4.527310 5.332874 4.159714 2.654142 0.000000 3.326583 3.486101 4.643831 3.373116 2.568842 3.067723 1.557040 7.344512 7.441512 6.267782 0.000000 3.677592 3.467207 4.986248 3.939281 3.003271 3.254682 2.089198 7.207715 7.503860 6.021297 0.986739 0.000000 3.467861 3.577043 3.622422 4.705266 2.556010 1.534682 3.025114 3.434098 5.194022 4.569302 4.144215 4.047298 0.000000 3.675558 3.696152 3.502741 5.006712 3.102454 2.135285 3.742394 2.475240 4.477826 4.038051 4.952817 4.836444 0.975898 0.000000 3.366234 3.496854 4.754801 3.065863 2.997842 3.682189 2.076956 7.924397 7.578981 6.388657 0.963376 1.563606 4.891941 5.621834 0.000000 3.894031 3.686619 4.265414 5.103659 3.036145 2.100305 3.246620 3.828224 5.693794 4.614978 4.050657 3.727025 0.978276 1.555680 4.830249 0.000000 3.658614 3.488386 2.677635 4.719466 4.488200 4.225696 5.335214 3.276203 0.962303 2.013077 6.631953 6.639112 4.313976 3.620086 6.826635 4.762533 0.000000 2.785246 2.875567 1.709754 3.801645 3.693697 3.585724 4.566939 3.698850 1.558061 2.400565 5.908775 6.025908 3.982541 3.458014 6.065024 4.522088 0.980122 0.000000 4.599961 4.399764 3.995988 5.952789 4.550988 3.740811 5.304249 0.962207 3.454149 3.362117 6.545494 6.371916 2.831383 1.863958 7.090974 3.156944 2.740288 3.095005 0.000000 4.207427 4.025421 3.421983 5.504793 4.461914 3.821942 5.288173 1.562282 2.473324 2.730083 6.591023 6.486461 3.287285 2.377756 7.021185 3.699321 1.777228 2.241448 0.982606 0.000000 3.993503 2.817112 4.045230 4.970304 4.813799 4.569520 5.200202 4.659245 3.614630 0.969734 5.924142 5.551452 4.597921 4.205732 6.032526 4.450649 2.919448 3.164660 3.789556 3.356905 0.000000 3.194959 1.915149 3.499344 4.099674 4.066454 3.963869 4.374527 4.970632 3.846078 1.516911 5.045722 4.723141 4.260780 4.046959 5.098081 4.138685 3.091795 3.027102 4.043476 3.623828 0.969024 0.000000 5.187074 4.244298 5.278616 6.440649 5.223318 4.503540 5.534239 3.630456 5.024928 3.109636 6.195424 5.619036 3.661233 3.234375 6.678722 3.156422 4.181322 4.530746 2.893694 3.242547 2.737851 3.136402 0.000000 5.067857 4.336059 4.929166 6.393265 5.064233 4.268241 5.529723 2.664403 4.477929 3.056561 6.401400 5.944255 3.295139 2.658303 6.927597 3.007035 3.658323 4.069687 1.976115 2.434819 2.988502 3.406524 0.970965 0.000000 4.726140 3.648373 4.829241 5.909781 5.031320 4.464838 5.358420 3.945383 4.493182 2.261520 6.026287 5.488978 3.936209 3.514122 6.381030 3.539009 3.669854 4.013186 3.112333 3.159385 1.773072 2.258434 0.985564 1.535221 0.000000 4.596946 3.905623 5.767892 5.146181 4.077915 3.968889 3.407691 7.045837 7.708420 5.778769 2.696223 1.715853 4.205926 4.867689 3.152509 3.527528 6.784905 6.391063 6.188125 6.425133 5.114874 4.466902 4.713868 5.256126 4.689526 0.000000 5.546792 4.834808 6.728649 6.034469 4.993382 4.868371 4.271033 7.803222 8.610731 6.582512 3.363492 2.393967 4.995604 5.667228 3.773213 4.242164 7.682669 7.325148 6.968463 7.262680 5.857139 5.265932 5.275414 5.893740 5.320442 0.960809 0.000000 4.576782 3.831202 5.574666 5.363570 4.016423 3.671794 3.546513 6.246472 7.243535 5.308117 3.234802 2.340905 3.581721 4.166390 3.816184 2.782065 6.295028 6.002629 5.414031 5.740870 4.667037 4.149365 3.858707 4.390248 3.966050 0.980418 1.558747 0.000000 4.952876 4.258015 5.549481 6.059798 4.343990 3.615405 4.254053 4.868515 6.636694 4.872900 4.505119 3.803510 2.800439 3.125504 5.205147 1.835897 5.680770 5.599270 4.144808 4.694104 4.374607 4.168969 2.612105 3.005240 3.113520 2.769468 3.215261 1.793352 0.000000 5.877663 5.219847 6.435553 6.982793 5.169400 4.392512 5.049899 5.242446 7.402256 5.673755 5.207538 4.478161 3.400041 3.704070 5.956010 2.440866 6.458846 6.438477 4.640110 5.311303 5.175009 5.057837 3.057588 3.436210 3.736853 3.327346 3.542592 2.390406 0.962499 0.000000 4.943437 4.099156 5.373083 6.129612 4.598759 3.855785 4.671558 4.338145 6.000476 4.120515 5.091443 4.420325 2.992832 3.008375 5.697000 2.163864 5.065711 5.130389 3.580674 4.082883 3.622210 3.601560 1.615208 2.127641 2.175687 3.388386 3.887974 2.442867 1.006202 1.577206 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9413,-1.7937,-.0299;.5441,-.9277,-1.0691;-.1977,-2.4807,.4577;1.9443,-2.6384,-.4311;1.4652,-.9616,1.1217;.7974,-.2773,1.4832;2.3224,-.4858,.8497;-3.5613,.2792,2.0674;-3.2758,-2.651,-.3397;-2.3089,-.6489,-1.7892;3.5525,.2495,.241;3.2355,1.0758,-.1954;-.1693,.8079,1.9762;-1.1147,.5942,1.8624;3.9289,-.3017,-.4537;-.0328,1.6519,1.5007;-2.7099,-1.8783,-.2464;-1.8125,-2.2111,-.0354;-2.8934,.3224,1.376;-2.9657,-.5088,.857;-1.8197,.0514,-2.2481;-.8948,-.1969,-2.1004;-2.2375,2.2539,-.6764;-2.6633,1.7678,.0483;-2.1047,1.5634,-1.367;2.4685,2.4638,-.8504;2.9218,3.282,-1.0701;1.5895,2.7131,-.4948;.0345,3.0624,.3274;-.0851,3.95,.6798;-.8247,2.8223,-.138; 0.4842834 0.4281753 0.3004757 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= 394 RedAO= T EigKep= 1.99D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99167222970 -1012.99167223 1 1.009877673859e+03 -4.557830190869e+03 1.457202463502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.1861 172.53 0.0185 0.000 61 62 0.69776 -1012.72758767 2 Singlet-A 7.4838 165.67 0.0353 0.000 60 62 0.68606 3 Singlet-A 7.7676 159.62 0.0234 0.000 58 62 0.37065 59 62 0.48992 59 63 0.29413 4 Singlet-A 7.7842 159.28 0.0063 0.000 57 62 -0.16751 57 63 -0.11789 58 62 0.55515 58 63 0.10492 59 62 -0.20653 59 63 -0.26139 5 Singlet-A 7.8334 158.28 0.0005 0.000 60 62 0.10137 61 63 0.68199 6 Singlet-A 7.9910 155.16 0.0389 0.000 57 62 0.54072 57 63 0.33013 57 64 0.10621 58 62 0.13095 59 62 -0.18452 7 Singlet-A 8.0335 154.33 0.0550 0.000 55 62 0.32098 56 62 0.46120 56 63 0.23260 60 63 -0.28373 8 Singlet-A 8.0446 154.12 0.0173 0.000 55 62 0.54756 55 63 -0.12586 56 62 -0.14217 56 63 -0.10469 60 63 0.32793 9 Singlet-A 8.1335 152.44 0.0173 0.000 54 62 -0.17787 55 62 -0.16937 56 62 0.33796 56 63 0.17158 60 63 0.50314 10 Singlet-A 8.2140 150.94 0.0969 0.000 52 62 -0.11156 54 62 0.58697 54 63 -0.15878 55 64 0.11541 56 62 0.13053 60 63 0.12864 61 64 0.14573 11 Singlet-A 8.2726 149.87 0.0075 0.000 54 62 0.10352 58 62 0.11112 58 63 -0.11902 59 62 -0.40865 59 63 0.49262 12 Singlet-A 8.3006 149.37 0.0007 0.000 54 62 -0.12316 61 64 0.64987 61 65 -0.17123 13 Singlet-A 8.3687 148.15 0.0099 0.000 57 62 -0.35007 57 63 0.40618 57 64 0.12581 58 63 0.37392 59 63 0.10485 14 Singlet-A 8.3818 147.92 0.0127 0.000 57 62 0.20267 57 63 -0.31911 58 63 0.55754 59 63 0.13130 15 Singlet-A 8.5848 144.42 0.0030 0.000 60 63 -0.11257 60 64 -0.38376 61 64 0.14500 61 65 0.52801 16 Singlet-A 8.6071 144.05 0.0076 0.000 53 62 0.11391 56 62 -0.27191 56 63 0.44497 56 65 -0.13446 60 64 0.28825 61 65 0.28876 17 Singlet-A 8.6244 143.76 0.0094 0.000 56 62 0.21081 56 63 -0.33995 60 64 0.46998 60 65 -0.11688 61 65 0.27732 18 Singlet-A 8.7090 142.36 0.0097 0.000 52 62 -0.17487 53 62 0.62864 58 64 0.16339 19 Singlet-A 8.7456 141.77 0.0018 0.000 52 62 0.62077 53 62 0.21263 54 62 0.16909 20 Singlet-A 8.8079 140.76 0.0040 0.000 57 63 0.19408 58 64 -0.14510 59 63 -0.10887 59 64 0.47599 59 65 0.30375 60 65 -0.23396 PT6457.800S Fri Sep 30 00:36:35 2022 -24.65576 -24.64467 -24.63558 -19.16785 -19.16769 -19.16369 -19.15051 -19.14265 -19.14087 -19.13711 -19.12279 -19.12168 -6.86664 -1.20528 -1.16420 -1.15612 -1.07015 -1.06057 -1.04824 -1.04341 -1.03592 -1.02357 -1.02156 -1.01692 -1.00375 -0.59770 -0.59147 -0.58354 -0.57028 -0.56469 -0.55947 -0.55432 -0.54964 -0.53924 -0.53272 -0.52219 -0.50869 -0.49663 -0.46434 -0.45022 -0.44058 -0.43442 -0.42619 -0.42198 -0.41788 -0.40950 -0.40402 -0.39609 -0.39156 -0.38623 -0.37836 -0.37016 -0.36657 -0.36093 -0.35645 -0.34867 -0.33973 -0.33640 -0.33564 -0.32527 -0.31377 -0.02178 -0.00347 0.01508 0.02357 0.04187 0.04443 0.06006 0.06293 0.07970 0.09047 0.09482 0.10039 0.10953 0.11331 0.12047 0.12686 0.13659 0.14164 0.14574 0.14792 0.15627 0.16405 0.17220 0.17646 0.17952 0.18228 0.18687 0.19581 0.20008 0.20673 0.21168 0.21788 0.22282 0.22585 0.23061 0.23284 0.23506 0.23660 0.24524 0.24800 0.25702 0.26123 0.26349 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1.65954 1.67580 1.68490 1.70070 1.71734 1.73829 1.74418 1.75915 1.78682 1.80151 1.82745 1.84134 1.86037 1.98001 1.99846 2.00895 2.01201 2.02044 2.02510 2.04403 2.05682 2.13578 2.15810 2.18346 2.20586 2.23534 2.25405 2.26821 2.28809 2.29667 2.31334 2.32405 2.35183 2.35897 2.36435 2.41284 2.41782 2.43973 2.45365 2.48838 2.50694 2.54677 2.59155 2.60412 2.62645 2.63851 2.67279 2.69117 2.71884 2.74038 2.75401 2.79027 2.82835 2.83633 2.85685 2.87950 3.05246 3.06629 3.07463 3.09780 3.10230 3.11084 3.11583 3.11976 3.12639 3.13185 3.14348 3.15294 3.15367 3.16330 3.19760 3.21162 3.22862 3.27184 3.27658 3.29197 3.29869 3.30490 3.30801 3.33291 3.35534 3.36444 3.43018 3.64500 3.65692 3.67516 3.69780 3.70745 3.71081 3.72241 3.75012 3.78074 3.78721 3.79883 3.80988 3.82349 3.82741 3.84084 3.87506 3.88226 3.88928 3.89397 3.90213 3.90527 3.91405 3.92450 3.93316 3.93894 3.97529 3.99063 4.08655 4.24903 4.26985 4.39760 4.66150 4.68355 4.94818 4.97186 4.99203 4.99505 5.00054 5.00908 5.02972 5.04774 5.09249 5.34065 5.36532 5.39190 5.40781 5.41687 5.42957 5.45830 5.48674 5.53721 5.62428 5.64570 5.65277 5.65841 5.66017 5.67339 5.68437 5.74099 5.76980 6.31917 6.34278 6.37675 6.41055 6.43295 6.49965 6.50553 6.64552 6.69131 14.56689 49.86464 49.87213 49.88761 49.88843 49.90625 49.92177 49.93088 49.93980 49.96139 66.83306 66.84490 66.86131 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.845834 -0.369599 -0.381818 -0.328978 -0.852381 0.548065 0.529989 0.311404 0.319587 0.307956 -0.667400 0.431288 -0.707727 0.380387 0.269074 0.367462 -0.691574 0.317106 -0.719677 0.385923 -0.594893 0.304111 -0.679349 0.317858 0.391181 -0.688467 0.291048 0.399833 -0.783567 0.291369 0.455953 -0.00000 -2.9971 2.8610 1.9335 4.5723 -64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672 9.8213 4.3994 -14.2206 20.0870 -14.9984 3.5672 -38.0715 72.3500 13.1620 -4.6662 -25.6938 10.1135 -5.2819 -2.9020 3.7308 -20.9469 -1754.7364 -1367.5856 -745.6141 170.9645 -233.0588 262.4588 46.2205 -93.1974 2.3701 -524.7864 -417.4606 -388.5138 8.3715 -35.4652 10.7594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9916722 RMSD=3.045e-09 PG=C01 [X(B1F3H18O9)] 0 1.1329738718 -1.235210551 -1.0724397763 0 0.9934698467 -1.0868394156 0.3226249101 0 1.9362206086 -0.1794410582 -1.5697382575 0 1.6151649035 -2.4755827233 -1.4033134895 0 -0.2286135235 -1.0773452434 -1.7159440541 0 -0.6893943315 -0.1881455139 -1.5109866695 0 -0.8378494976 -1.84448017 -1.441422665 0 0.2711094889 4.0656062928 -0.7159152299 0 3.5776925986 2.2343961266 -0.2975429297 0 2.1453953025 1.2545667564 1.7106720839 0 -1.6660686925 -3.017742661 -0.8398576098 0 -2.050716092 -2.7183120001 0.0180705162 0 -1.4222412798 1.1083556536 -1.1404875308 0 -0.8381500211 1.8643340221 -0.941213268 0 -1.0678461294 -3.7444286509 -0.6345504697 0 -1.9783346921 0.9903456088 -0.3443359727 0 2.6835838334 1.9345156079 -0.1060557852 0 2.5305995154 1.1377065838 -0.6559023559 0 0.2645345237 3.2109061579 -0.2740021078 0 1.1936920352 2.8917649449 -0.2558464667 0 1.5670821089 0.79502901 2.3389734812 0 1.3596123598 -0.0320400949 1.8786243546 0 -0.7433317921 2.2622256174 2.267193499 0 -0.4757572563 2.8146218128 1.5148405837 0 0.0614908584 1.7245431297 2.4529223188 0 -2.6394721485 -1.9750286613 1.4481224648 0 -3.3998895213 -2.2842499644 1.9474229155 0 -2.6568713671 -0.9953595548 1.4822581248 0 -2.6909717378 0.7916855326 1.3359018553 0 -3.5253769715 1.2312133274 1.5282212532 0 -1.9736220262 1.3293621236 1.7928002618 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.133,-1.2352,-1.0724;.9935,-1.0868,.3226;1.9362,-.1794,-1.5697;1.6152,-2.4756,-1.4033;-.2286,-1.0773,-1.7159;-.6894,-.1881,-1.511;-.8378,-1.8445,-1.4414;.2711,4.0656,-.7159;3.5777,2.2344,-.2975;2.1454,1.2546,1.7107;-1.6661,-3.0177,-.8399;-2.0507,-2.7183,.0181;-1.4222,1.1084,-1.1405;-.8381,1.8643,-.9412;-1.0678,-3.7444,-.6345;-1.9783,.9903,-.3443;2.6836,1.9345,-.1061;2.5306,1.1377,-.6559;.2645,3.2109,-.274;1.1937,2.8918,-.2558;1.5671,.795,2.339;1.3596,-.032,1.8786;-.7433,2.2622,2.2672;-.4758,2.8146,1.5148;.0615,1.7245,2.4529;-2.6395,-1.975,1.4481;-3.3999,-2.2843,1.9474;-2.6569,-.9954,1.4823;-2.691,.7917,1.3359;-3.5254,1.2312,1.5282;-1.9736,1.3294,1.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF142 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1077.7904910997 31 31 31 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) -0.0321098213 0.000000 1.409851 0.000000 1.416743 2.300693 0.000000 1.371316 2.300864 2.324444 0.000000 1.514246 2.376834 2.348215 2.335021 0.000000 2.147020 2.646094 2.626287 3.248839 1.022254 0.000000 2.095591 2.653227 3.237945 2.533184 1.017363 1.664429 0.000000 5.382247 5.305475 4.639185 6.713133 5.263053 4.432732 6.056837 0.000000 4.314543 4.253636 3.184261 5.220933 5.240941 5.054620 6.119044 3.802875 0.000000 3.869070 2.955637 3.586255 4.887951 4.776550 4.527310 5.332874 4.159714 2.654142 0.000000 3.326583 3.486101 4.643831 3.373116 2.568842 3.067723 1.557040 7.344512 7.441512 6.267782 0.000000 3.677592 3.467207 4.986248 3.939281 3.003271 3.254682 2.089198 7.207715 7.503860 6.021297 0.986739 0.000000 3.467861 3.577043 3.622422 4.705266 2.556010 1.534682 3.025114 3.434098 5.194022 4.569302 4.144215 4.047298 0.000000 3.675558 3.696152 3.502741 5.006712 3.102454 2.135285 3.742394 2.475240 4.477826 4.038051 4.952817 4.836444 0.975898 0.000000 3.366234 3.496854 4.754801 3.065863 2.997842 3.682189 2.076956 7.924397 7.578981 6.388657 0.963376 1.563606 4.891941 5.621834 0.000000 3.894031 3.686619 4.265414 5.103659 3.036145 2.100305 3.246620 3.828224 5.693794 4.614978 4.050657 3.727025 0.978276 1.555680 4.830249 0.000000 3.658614 3.488386 2.677635 4.719466 4.488200 4.225696 5.335214 3.276203 0.962303 2.013077 6.631953 6.639112 4.313976 3.620086 6.826635 4.762533 0.000000 2.785246 2.875567 1.709754 3.801645 3.693697 3.585724 4.566939 3.698850 1.558061 2.400565 5.908775 6.025908 3.982541 3.458014 6.065024 4.522088 0.980122 0.000000 4.599961 4.399764 3.995988 5.952789 4.550988 3.740811 5.304249 0.962207 3.454149 3.362117 6.545494 6.371916 2.831383 1.863958 7.090974 3.156944 2.740288 3.095005 0.000000 4.207427 4.025421 3.421983 5.504793 4.461914 3.821942 5.288173 1.562282 2.473324 2.730083 6.591023 6.486461 3.287285 2.377756 7.021185 3.699321 1.777228 2.241448 0.982606 0.000000 3.993503 2.817112 4.045230 4.970304 4.813799 4.569520 5.200202 4.659245 3.614630 0.969734 5.924142 5.551452 4.597921 4.205732 6.032526 4.450649 2.919448 3.164660 3.789556 3.356905 0.000000 3.194959 1.915149 3.499344 4.099674 4.066454 3.963869 4.374527 4.970632 3.846078 1.516911 5.045722 4.723141 4.260780 4.046959 5.098081 4.138685 3.091795 3.027102 4.043476 3.623828 0.969024 0.000000 5.187074 4.244298 5.278616 6.440649 5.223318 4.503540 5.534239 3.630456 5.024928 3.109636 6.195424 5.619036 3.661233 3.234375 6.678722 3.156422 4.181322 4.530746 2.893694 3.242547 2.737851 3.136402 0.000000 5.067857 4.336059 4.929166 6.393265 5.064233 4.268241 5.529723 2.664403 4.477929 3.056561 6.401400 5.944255 3.295139 2.658303 6.927597 3.007035 3.658323 4.069687 1.976115 2.434819 2.988502 3.406524 0.970965 0.000000 4.726140 3.648373 4.829241 5.909781 5.031320 4.464838 5.358420 3.945383 4.493182 2.261520 6.026287 5.488978 3.936209 3.514122 6.381030 3.539009 3.669854 4.013186 3.112333 3.159385 1.773072 2.258434 0.985564 1.535221 0.000000 4.596946 3.905623 5.767892 5.146181 4.077915 3.968889 3.407691 7.045837 7.708420 5.778769 2.696223 1.715853 4.205926 4.867689 3.152509 3.527528 6.784905 6.391063 6.188125 6.425133 5.114874 4.466902 4.713868 5.256126 4.689526 0.000000 5.546792 4.834808 6.728649 6.034469 4.993382 4.868371 4.271033 7.803222 8.610731 6.582512 3.363492 2.393967 4.995604 5.667228 3.773213 4.242164 7.682669 7.325148 6.968463 7.262680 5.857139 5.265932 5.275414 5.893740 5.320442 0.960809 0.000000 4.576782 3.831202 5.574666 5.363570 4.016423 3.671794 3.546513 6.246472 7.243535 5.308117 3.234802 2.340905 3.581721 4.166390 3.816184 2.782065 6.295028 6.002629 5.414031 5.740870 4.667037 4.149365 3.858707 4.390248 3.966050 0.980418 1.558747 0.000000 4.952876 4.258015 5.549481 6.059798 4.343990 3.615405 4.254053 4.868515 6.636694 4.872900 4.505119 3.803510 2.800439 3.125504 5.205147 1.835897 5.680770 5.599270 4.144808 4.694104 4.374607 4.168969 2.612105 3.005240 3.113520 2.769468 3.215261 1.793352 0.000000 5.877663 5.219847 6.435553 6.982793 5.169400 4.392512 5.049899 5.242446 7.402256 5.673755 5.207538 4.478161 3.400041 3.704070 5.956010 2.440866 6.458846 6.438477 4.640110 5.311303 5.175009 5.057837 3.057588 3.436210 3.736853 3.327346 3.542592 2.390406 0.962499 0.000000 4.943437 4.099156 5.373083 6.129612 4.598759 3.855785 4.671558 4.338145 6.000476 4.120515 5.091443 4.420325 2.992832 3.008375 5.697000 2.163864 5.065711 5.130389 3.580674 4.082883 3.622210 3.601560 1.615208 2.127641 2.175687 3.388386 3.887974 2.442867 1.006202 1.577206 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9413,-1.7937,-.0299;.5441,-.9277,-1.0691;-.1977,-2.4807,.4577;1.9443,-2.6384,-.4311;1.4652,-.9616,1.1217;.7974,-.2773,1.4832;2.3224,-.4858,.8497;-3.5613,.2792,2.0674;-3.2758,-2.651,-.3397;-2.3089,-.6489,-1.7892;3.5525,.2495,.241;3.2355,1.0758,-.1954;-.1693,.8079,1.9762;-1.1147,.5942,1.8624;3.9289,-.3017,-.4537;-.0328,1.6519,1.5007;-2.7099,-1.8783,-.2464;-1.8125,-2.2111,-.0354;-2.8934,.3224,1.376;-2.9657,-.5088,.857;-1.8197,.0514,-2.2481;-.8948,-.1969,-2.1004;-2.2375,2.2539,-.6764;-2.6633,1.7678,.0483;-2.1047,1.5634,-1.367;2.4685,2.4638,-.8504;2.9218,3.282,-1.0701;1.5895,2.7131,-.4948;.0345,3.0624,.3274;-.0851,3.95,.6798;-.8247,2.8223,-.138; 0.4842834 0.4281753 0.3004757 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= 669 RedAO= T EigKep= 4.60D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 737 737 737 737 737 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99903131581 -1013.04155885285 -0.042527537035 -1013.04176940976 -0.000210556914 -1013.04203632401 -0.000266914250 -1013.04205429045 -0.000017966441 -1013.04205549065 -0.000001200202 -1013.04205559004 -0.000000099381 -1013.04205560446 -0.000000014428 -1013.04205560460 -0.000000000132 -1013.04205560463 -0.000000000031 -1013.04205560 10 1.009729348534e+03 -4.558044897708e+03 1.457515112291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3083.200S Fri Sep 30 00:43:01 2022 -24.65288 -24.64131 -24.63332 -19.16516 -19.16474 -19.16148 -19.14876 -19.14239 -19.14029 -19.13604 -19.12216 -19.12100 -6.85519 -1.20035 -1.16004 -1.15188 -1.06709 -1.05707 -1.04497 -1.04099 -1.03414 -1.02157 -1.01947 -1.01474 -1.00167 -0.59345 -0.58833 -0.58004 -0.56665 -0.56214 -0.55765 -0.55267 -0.54731 -0.53603 -0.53091 -0.51900 -0.50481 -0.49310 -0.46263 -0.44918 -0.43883 -0.43251 -0.42511 -0.42007 -0.41592 -0.40823 -0.40298 -0.39472 -0.39094 -0.38518 -0.37739 -0.36858 -0.36542 -0.35930 -0.35471 -0.34754 -0.33995 -0.33603 -0.33554 -0.32480 -0.31377 -0.02120 -0.00368 0.01490 0.02315 0.04107 0.04363 0.05950 0.06201 0.07872 0.09016 0.09424 0.09980 0.10854 0.11213 0.12005 0.12505 0.13421 0.14097 0.14379 0.14628 0.15538 0.16292 0.16779 0.17469 0.17799 0.17948 0.18481 0.19184 0.19632 0.20462 0.20758 0.21362 0.21850 0.22100 0.22690 0.22802 0.23205 0.23319 0.23981 0.24448 0.24987 0.25090 0.25652 0.26284 0.26522 0.26986 0.27544 0.28156 0.29052 0.29514 0.29826 0.30277 0.30443 0.31387 0.31565 0.32513 0.33256 0.33741 0.34379 0.34745 0.36661 0.36998 0.37768 0.38782 0.39968 0.40833 0.42029 0.42184 0.42576 0.43464 0.44766 0.45362 0.46029 0.47087 0.48334 0.48653 0.49623 0.50410 0.50633 0.51090 0.51885 0.52105 0.52814 0.53005 0.53956 0.54282 0.55596 0.55818 0.57157 0.58597 0.59113 0.59389 0.59689 0.60591 0.61621 0.62278 0.62832 0.64043 0.64991 0.65564 0.66242 0.66929 0.67172 0.69456 0.70003 0.70538 0.71235 0.72606 0.73999 0.75123 0.75817 0.77037 0.77585 0.78106 0.78932 0.81261 0.81551 0.82008 0.82529 0.83405 0.84465 0.85046 0.85272 0.86328 0.86582 0.87432 0.88341 0.89145 0.90422 0.90861 0.91093 0.92296 0.92803 0.94058 0.95417 0.95808 0.95939 0.96842 0.97367 0.98317 0.98562 1.00272 1.00460 1.01449 1.01829 1.02729 1.02790 1.03415 1.04094 1.04155 1.04401 1.05231 1.06442 1.06707 1.07924 1.08743 1.09573 1.10247 1.10622 1.11294 1.11478 1.12950 1.13999 1.14121 1.15254 1.15737 1.16322 1.17350 1.17984 1.18107 1.19198 1.20068 1.20512 1.21065 1.22115 1.23682 1.24728 1.25208 1.26584 1.26639 1.27536 1.27883 1.28638 1.29752 1.30025 1.31167 1.32007 1.32404 1.32663 1.33939 1.35115 1.35261 1.36217 1.37303 1.38119 1.38386 1.40048 1.40351 1.40690 1.41709 1.42405 1.43316 1.43860 1.44778 1.45712 1.47258 1.48141 1.49265 1.49865 1.50203 1.50681 1.51825 1.53479 1.54567 1.55420 1.55597 1.56282 1.57378 1.58345 1.59414 1.60501 1.61363 1.62658 1.63827 1.65518 1.66157 1.66753 1.68256 1.69301 1.69702 1.71493 1.72873 1.74578 1.75895 1.77036 1.78259 1.80024 1.81524 1.85261 1.86737 1.87536 1.88941 1.89314 1.92148 1.96669 1.97254 1.99347 2.00843 2.01539 2.04493 2.05630 2.09688 2.10303 2.11147 2.12850 2.16272 2.18045 2.19554 2.21411 2.22809 2.24230 2.25472 2.27510 2.30146 2.33194 2.35180 2.41157 2.46881 2.53613 2.59680 2.64610 2.65856 2.67715 2.69555 2.71008 2.71634 2.74063 2.75886 2.76855 2.77605 2.78712 2.80049 2.81105 2.82279 2.83155 2.85037 2.86349 2.90218 2.93627 2.97768 2.98835 3.00747 3.02634 3.10273 3.12092 3.14618 3.16652 3.17122 3.18824 3.20816 3.21347 3.21786 3.23635 3.24106 3.26859 3.28865 3.30313 3.30978 3.31289 3.32571 3.32631 3.34940 3.35558 3.36880 3.37223 3.38623 3.39331 3.39903 3.40778 3.42128 3.42678 3.43061 3.43905 3.44940 3.46123 3.46708 3.47812 3.48413 3.49784 3.51930 3.52255 3.53293 3.54816 3.55579 3.56106 3.58327 3.61719 3.63185 3.67305 3.69912 3.75573 3.76705 3.79189 3.80976 3.81587 3.84450 3.92343 3.94861 3.95830 3.97973 3.98951 4.01902 4.02275 4.05332 4.07583 4.08429 4.09844 4.11546 4.12344 4.14094 4.16504 4.18228 4.19928 4.20631 4.21046 4.22183 4.25377 4.27814 4.29976 4.30900 4.31929 4.34056 4.34204 4.35751 4.38402 4.40032 4.44003 4.61314 4.61936 4.63059 4.63448 4.64528 4.65577 4.67011 4.68583 4.69612 4.70113 4.70539 4.71935 4.73861 4.75086 4.76212 4.77078 4.79146 4.79545 4.81203 4.83236 4.83432 4.84119 4.84975 4.86523 4.87334 4.88913 4.90976 4.95137 4.95676 4.97275 4.98615 5.00842 5.03081 5.06194 5.06507 5.06801 5.09154 5.09824 5.11341 5.12190 5.13156 5.14543 5.15632 5.16808 5.18167 5.19335 5.20671 5.21318 5.21856 5.22805 5.23128 5.24060 5.25976 5.26239 5.27320 5.28189 5.28720 5.30032 5.30457 5.31272 5.31975 5.33780 5.34448 5.35347 5.36446 5.38116 5.38944 5.40029 5.41407 5.42443 5.44413 5.44950 5.45748 5.46818 5.47378 5.48092 5.49906 5.51710 5.53591 5.53990 5.54947 5.55254 5.57075 5.57631 5.57943 5.58302 5.59300 5.60180 5.60754 5.62139 5.62914 5.64461 5.66907 5.67983 5.69586 5.70924 5.71330 5.73571 5.74735 5.76645 5.77653 5.78632 5.81703 5.83508 5.84241 5.86823 5.88942 5.90832 5.92477 6.11061 6.39036 6.46671 6.48543 6.52545 6.54522 6.59163 6.65003 6.65795 6.66151 6.66400 6.69846 6.71266 6.74614 6.75998 6.79006 6.82543 6.88762 6.90070 6.91673 6.93146 6.95845 6.96212 6.97252 6.98310 6.98821 6.99247 7.00793 7.01149 7.01812 7.02889 7.04739 7.06167 7.06427 7.07503 7.08605 7.10649 7.14007 7.16119 7.20215 7.26140 7.33250 7.37750 7.44116 7.46167 7.49202 7.67656 8.02774 8.06667 14.33686 14.34897 14.35150 14.37334 14.37619 14.38895 14.39441 14.39848 14.40571 14.41124 14.41377 14.41900 14.42067 14.42732 14.43040 14.43427 14.44498 14.44760 14.45558 14.46383 14.46783 14.47342 14.47519 14.48527 14.50082 14.51540 14.57669 14.64310 14.64596 14.65789 14.65973 14.67343 14.67951 14.68206 14.68865 14.79906 14.95539 15.01658 15.03419 15.03737 15.03832 15.05935 15.06973 15.08057 15.11008 16.01989 19.33697 19.35604 19.37062 19.37326 19.38489 19.38800 19.42795 19.44830 19.46726 19.49406 19.51781 19.56049 19.60703 19.62045 19.69271 49.98691 49.99201 50.01497 50.02799 50.03369 50.04711 50.06992 50.08720 50.10510 67.00282 67.07319 67.09741 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.065154 -0.415487 -0.364669 -0.346590 -1.164153 0.668208 0.585567 0.271036 0.275480 0.288487 -0.701818 0.471586 -0.749211 0.373581 0.242004 0.382553 -0.639949 0.348279 -0.669432 0.398744 -0.609673 0.327250 -0.712703 0.299091 0.397885 -0.670721 0.235665 0.431636 -0.812362 0.244996 0.549564 -0.00000 -2.8536 2.8889 1.9083 4.4867 -64.4959 -70.3480 -87.7438 19.2470 -14.1486 3.2383 9.7000 3.8479 -13.5479 19.2470 -14.1486 3.2383 -36.0723 70.3266 12.6279 -5.1820 -24.5089 9.8150 -5.2672 -2.3096 3.7629 -20.2518 -1748.5233 -1369.2261 -735.0301 165.1292 -222.2256 251.8087 44.0312 -88.6012 1.2027 -523.9564 -413.1565 -386.8075 7.9206 -33.3123 9.3401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0420556 RMSD=2.593e-09 Dipole=-0.8218007,1.546791,0.2192202 Quadrupole=8.697838,6.4146058,-15.1124438,9.627588,-7.2749098,-9.1560188 PG=C01 [X(B1F3H18O9)] 0 1.1329738718 -1.235210551 -1.0724397763 0 0.9934698467 -1.0868394156 0.3226249101 0 1.9362206086 -0.1794410582 -1.5697382575 0 1.6151649035 -2.4755827233 -1.4033134895 0 -0.2286135235 -1.0773452434 -1.7159440541 0 -0.6893943315 -0.1881455139 -1.5109866695 0 -0.8378494976 -1.84448017 -1.441422665 0 0.2711094889 4.0656062928 -0.7159152299 0 3.5776925986 2.2343961266 -0.2975429297 0 2.1453953025 1.2545667564 1.7106720839 0 -1.6660686925 -3.017742661 -0.8398576098 0 -2.050716092 -2.7183120001 0.0180705162 0 -1.4222412798 1.1083556536 -1.1404875308 0 -0.8381500211 1.8643340221 -0.941213268 0 -1.0678461294 -3.7444286509 -0.6345504697 0 -1.9783346921 0.9903456088 -0.3443359727 0 2.6835838334 1.9345156079 -0.1060557852 0 2.5305995154 1.1377065838 -0.6559023559 0 0.2645345237 3.2109061579 -0.2740021078 0 1.1936920352 2.8917649449 -0.2558464667 0 1.5670821089 0.79502901 2.3389734812 0 1.3596123598 -0.0320400949 1.8786243546 0 -0.7433317921 2.2622256174 2.267193499 0 -0.4757572563 2.8146218128 1.5148405837 0 0.0614908584 1.7245431297 2.4529223188 0 -2.6394721485 -1.9750286613 1.4481224648 0 -3.3998895213 -2.2842499644 1.9474229155 0 -2.6568713671 -0.9953595548 1.4822581248 0 -2.6909717378 0.7916855326 1.3359018553 0 -3.5253769715 1.2312133274 1.5282212532 0 -1.9736220262 1.3293621236 1.7928002618