Gaussian 16 GINC-CIBELES2-113 LAMSABHI Optimization 9Agua-BF3 CONF2 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:.8216,-1.5469,-.0756;2.1649,-1.8251,-.1454;.0253,-2.6742,-.1461;.5191,-.8165,1.0748;.4877,-.6858,-1.3035;-.3865,-.138,-1.2544;1.2268,-.0456,-1.5488;-2.8293,1.5801,1.7276;2.7681,.4418,1.1615;-2.0689,-2.5143,-.9865;2.2767,1.1312,-1.7128;2.578,1.2479,-.7654;-1.572,.7719,-1.2269;-1.1753,1.6361,-1.4922;3.0522,.9108,-2.2338;-1.828,.9069,-.2906;2.7636,1.3473,.8368;1.9204,1.7258,1.152;-2.0244,1.1261,1.4682;-2.1584,.1553,1.7006;-2.8769,-2.0164,-.8262;-2.7703,-1.2019,-1.3281;-.0656,3.0023,-1.4818;.7669,2.661,-1.8305;.094,3.1032,-.5321;-2.462,-1.3901,1.8244;-2.7186,-1.6756,.9207;-1.6171,-1.8212,1.9833;.3122,2.5467,1.4029;.2965,3.1882,2.1155;-.4662,1.9649,1.5348; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212064/Gau-22231.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212064/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF2 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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 27 28 30 31 1.3735 1.382 1.3958 1.5365 1.0328 1.0081 1.4947 1.5856 0.9598 0.962 0.9626 1.001 0.96 1.616 0.9872 0.98 1.7601 1.7833 0.9765 1.823 1.0072 1.7708 1.5798 0.9627 1.7869 0.9649 0.9683 0.9819 0.9617 0.9589 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 113.3079 111.0953 106.583 110.119 106.9249 108.5597 116.3079 113.0163 107.1753 100.8345 114.8779 107.2929 102.0817 107.9731 103.9457 158.6274 106.0971 105.0713 104.1629 114.6462 106.3743 120.2455 97.1073 89.9089 124.4025 104.9432 100.7807 109.7863 105.4989 100.9845 104.4196 105.2141 106.4167 104.5561 114.7084 116.8442 106.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 13 17 19 21 19 5 5 11 13 17 19 21 19 6 7 12 16 18 20 27 31 6 7 12 16 18 20 27 31 13 11 17 19 29 26 26 29 13 11 17 19 29 26 26 29 10 2 1 1 1 1 1 1 10 2 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 185.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5116 171.2883 172.8745 179.3216 178.1857 169.3387 183.6277 181.1723 191.445 187.4221 174.6166 191.4577 189.4891 174.6463 167.3031 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 6 6 14 14 14 13 13 9 9 12 12 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 19 19 19 19 19 19 23 23 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 24 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 23 23 8 20 31 8 20 31 24 25 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 28 25 -160.754 -36.1476 77.7694 -157.6242 -41.0099 83.5964 -28.4573 86.4842 96.9532 -148.1053 128.3213 19.8583 2.0637 -106.3993 38.7593 -70.1036 -81.0579 170.0792 -51.3915 60.8367 -171.1808 -58.5075 65.8365 83.0622 -164.2645 -39.9205 70.9153 -37.5703 105.5398 -23.6282 -144.3614 86.4706 96.7454 -153.5563 -19.6898 90.0084 -111.1046 -1.4064 171.3108 35.179 -72.2043 151.6639 24.4194 -111.7124 108.27 -0.8064 -0.3716 -109.4481 -105.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1113.2783704745 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= 1.89D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00267 0.00367 0.00371 0.00424 0.00474 0.00570 0.00808 0.00931 0.01101 0.01401 0.01559 0.01879 0.02023 0.02150 0.02508 0.02800 0.02931 0.03335 0.03610 0.03948 0.04091 0.04284 0.04530 0.04776 0.05037 0.05283 0.05817 0.06073 0.06084 0.06212 0.06445 0.06645 0.06719 0.06845 0.07217 0.07336 0.07576 0.08238 0.08474 0.09052 0.09401 0.09613 0.10385 0.10658 0.10977 0.11358 0.11573 0.11978 0.12274 0.12687 0.13661 0.13928 0.15180 0.15859 0.16377 0.20655 0.21999 0.24930 0.25641 0.27971 0.31067 0.31970 0.41557 0.42530 0.45078 0.45487 0.46617 0.47215 0.48401 0.49815 0.50839 0.51291 0.51811 0.52980 0.53874 0.54663 0.55007 0.55176 0.55321 0.55623 0.55666 0.55909 0.56385 0.68879 0.89073 1.99152 -3.60264942e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.58610 2.62093 2.70109 2.90043 1.93172 1.89500 2.92246 3.08095 1.81900 1.83149 1.83012 1.89164 1.81939 3.10735 1.86564 1.84987 3.37582 3.46861 1.84472 3.50209 1.90764 3.30416 3.01391 1.82702 3.42887 1.83369 1.83744 1.85704 1.83016 1.81875 1.86220 2.00703 1.93588 1.86249 1.91208 1.86585 1.87398 2.04856 1.97599 1.88961 1.71868 2.06193 1.88421 1.75011 2.01435 1.81188 2.73826 1.86149 1.84303 1.89564 2.08722 1.86721 2.11079 1.63266 1.60033 2.10335 1.83283 1.75351 1.94759 1.88990 1.78885 1.82792 1.82734 1.90460 1.81745 2.05040 1.92406 1.86547 3.26352 3.20649 2.94646 3.02709 3.00078 2.99395 2.93199 2.97648 3.22609 3.36820 3.34923 3.01751 3.34086 3.29989 2.96382 2.99975 -2.92150 -0.69949 1.20571 -2.85547 -0.84490 1.37711 -0.73396 1.27349 1.48542 -2.79032 2.47494 0.55909 0.20912 -1.70673 0.34584 -1.58220 -1.78453 2.57062 -0.93295 1.15419 -2.77044 -0.80651 1.29683 1.66619 -2.65306 -0.54973 1.10988 -0.81585 2.08435 -0.10662 -2.26284 1.82938 1.49076 -2.89061 -0.60835 1.29347 -2.17570 -0.27389 2.82411 0.52075 -1.28778 2.69205 0.32727 -1.97609 2.21998 0.28179 0.32090 -1.61728 -1.89912 -0.00007 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00000 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00024 -0.00005 -0.00002 0.00009 0.00017 -0.00003 -0.00092 0.00003 0.00003 0.00003 0.00015 0.00002 -0.00040 0.00004 0.00007 -0.00025 0.00025 0.00007 -0.00007 0.00002 0.00014 0.00028 0.00006 -0.00030 0.00006 0.00005 0.00006 0.00003 0.00005 0.00010 0.00006 -0.00009 0.00006 0.00000 -0.00011 0.00008 -0.00013 -0.00006 0.00005 -0.00005 -0.00047 0.00027 -0.00057 -0.00045 -0.00025 0.00042 0.00018 -0.00013 0.00016 -0.00056 -0.00003 -0.00019 0.00020 0.00046 0.00017 -0.00003 -0.00003 0.00041 0.00010 0.00038 -0.00009 -0.00020 -0.00042 -0.00006 0.00080 0.00005 0.00000 0.00007 -0.00023 0.00001 0.00004 0.00018 -0.00028 -0.00029 -0.00064 0.00044 -0.00080 0.00028 -0.00003 0.00007 0.00029 0.00061 0.00035 -0.00018 -0.00028 -0.00023 -0.00033 -0.00021 -0.00031 -0.00028 -0.00013 -0.00017 -0.00002 0.00021 0.00097 0.00015 0.00091 0.00021 0.00026 0.00071 0.00075 -0.00007 -0.00086 -0.00022 -0.00028 -0.00008 0.00072 0.00066 0.00085 0.00065 0.00055 0.00050 -0.00026 0.00077 0.00002 -0.00093 -0.00129 -0.00032 -0.00068 -0.00083 -0.00119 0.00035 -0.00058 -0.00002 -0.00095 0.00045 -0.00048 0.00007 0.00056 0.00003 0.00052 -0.00042 -0.00014 -0.00005 0.00006 0.00003 -0.00000 -0.00003 0.00005 0.00029 -0.00001 0.00000 -0.00004 -0.00012 -0.00004 0.00023 -0.00001 -0.00006 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1.29693 1.66684 -2.65251 -0.54876 1.11026 -0.81567 2.08479 -0.10715 -2.26199 1.82926 1.48991 -2.89184 -0.60859 1.29285 -2.17671 -0.27527 2.82457 0.52013 -1.28773 2.69101 0.32775 -1.97670 2.22015 0.28259 0.32087 -1.61669 -1.89952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.001636 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.774701e-07 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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 27 28 30 31 1.3685 1.3869 1.4294 1.5348 1.0222 1.0028 1.5465 1.6304 0.9626 0.9692 0.9685 1.001 0.9628 1.6443 0.9873 0.9789 1.7864 1.8355 0.9762 1.8532 1.0095 1.7485 1.5949 0.9668 1.8145 0.9703 0.9723 0.9827 0.9685 0.9624 0.9854 -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 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 6 7 7 12 6 6 14 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 114.9946 110.9176 106.7126 109.5543 106.9055 107.3709 117.3738 113.2159 108.2668 98.473 118.14 107.9574 100.2738 115.414 103.8132 156.8905 106.6557 105.5979 108.6121 119.5887 106.9832 120.9396 93.5443 91.6921 120.5133 105.0136 100.469 111.5889 108.2834 102.4937 104.732 104.699 109.1255 104.1323 117.4795 110.2405 106.8835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 11 13 17 19 21 19 5 5 11 13 17 19 21 6 7 12 16 18 20 27 31 6 7 12 16 18 20 27 13 11 17 19 29 26 26 29 13 11 17 19 29 26 26 10 2 1 1 1 1 1 1 10 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 186.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.7182 168.8197 173.4397 171.9323 171.5407 167.9907 170.5399 184.8411 192.9834 191.8968 172.8908 191.4169 189.0696 169.8146 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 6 6 14 14 14 13 13 9 9 12 12 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 19 19 19 19 19 19 23 23 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 23 23 8 20 31 8 20 31 24 25 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 28 -167.3896 -40.0778 69.082 -163.6062 -48.4091 78.9027 -42.0528 72.9654 85.1083 -159.8735 141.8039 32.0335 11.9818 -97.7886 19.8151 -90.6532 -102.2459 147.2859 -53.4539 66.1304 -158.7347 -46.2095 74.3026 95.4654 -152.0094 -31.4973 63.5912 -46.7447 119.4242 -6.1089 -129.6512 104.8157 85.4143 -165.6198 -34.8557 74.1103 -124.6586 -15.6926 161.8095 29.8369 -73.7843 154.2431 18.7511 -113.2215 127.1956 16.1456 18.3864 -92.6636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0359198972 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 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5.977442 5.429791 0.000000 3.569106 4.887743 3.122268 3.097387 3.917227 3.395134 4.738415 3.356097 4.619311 2.206548 6.020587 5.789491 3.345236 4.256029 6.833306 2.909856 5.326160 5.113398 2.938629 2.074794 1.814482 2.349049 5.719225 5.975976 5.583308 0.982704 0.000000 2.969179 4.114802 2.970862 1.990708 3.686734 3.423949 4.330535 3.700021 3.409090 3.076370 5.415704 4.975603 3.782802 4.515606 6.173000 3.319279 4.220648 4.124599 3.038644 2.119855 3.069786 3.480065 5.615310 5.713041 5.323483 0.968478 1.538962 0.000000 5.134694 5.883899 6.084002 4.265809 4.615520 4.102192 4.363834 3.354955 3.215433 6.203568 4.080277 3.514647 3.722812 3.379640 4.931798 3.208338 2.813509 1.853225 2.719232 3.341046 5.955720 5.536269 2.891967 3.254127 1.967510 4.606470 5.087685 4.508862 0.000000 6.030835 6.738719 6.980605 5.072359 5.570361 5.061867 5.290541 3.684281 3.885724 7.078646 4.871643 4.254202 4.607342 4.237837 5.664731 4.026732 3.414441 2.450872 3.239185 3.907406 6.783264 6.386546 3.602257 3.999611 2.634185 5.235312 5.801299 5.189404 0.962441 0.000000 4.940033 5.874784 5.704047 4.018205 4.498023 3.850068 4.463433 2.390476 3.413139 5.590394 4.531613 4.022152 3.283226 3.159804 5.443799 2.572126 3.281624 2.380993 1.748484 2.422525 5.241726 4.874419 3.203036 3.690522 2.412269 3.807001 4.287933 3.863034 0.985432 1.564692 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:1.5488,-1.3345,-.2133;1.5761,-2.6754,-.4856;2.772,-.7827,.1371;.9894,-.603,-1.3065;.6138,-1.1474,.9894;.3172,-.1944,1.2104;-.2019,-1.7294,.9503;-.9208,3.7625,-.4399;-.8133,-1.1589,-1.8811;2.9402,.9449,1.105;-1.6669,-2.4009,.7033;-1.7857,-2.1463,-.2575;-.2889,1.149,1.6791;-1.1956,.8535,1.9344;-1.7443,-3.3584,.7684;-.448,1.8074,.9723;-1.7451,-1.3507,-1.696;-2.1747,-.4813,-1.5834;-.8289,2.8076,-.5188;.07,2.6319,-.9432;2.5884,1.8405,1.2143;1.838,1.7432,1.816;-2.7885,.0719,1.7265;-2.646,-.8786,1.5931;-3.0737,.4034,.8581;1.556,2.2044,-1.3339;2.0438,2.1899,-.4809;1.555,1.2795,-1.6214;-2.9035,1.1086,-.9708;-3.6282,1.4891,-1.477;-2.2053,1.801,-.9059; 0.5183408 0.4497789 0.3372170 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= 407 407 407 407 407 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= 1.72D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.15787156e+00 1.37627961e+00 -2.43154505e-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 -0.000461350 -0.000698898 -0.003038551 0.007773491 0.000668370 -0.000907330 -0.007636370 -0.005373942 -0.001443317 -0.002568211 0.005846484 0.005817179 -0.000505377 0.001593093 -0.001892787 0.002644566 -0.002147460 0.000512305 -0.001432478 -0.002057238 0.001188053 -0.002304900 0.001546934 0.001471490 -0.000366433 -0.003853677 0.001718149 0.004680665 -0.002683254 -0.000699979 -0.002455063 0.002165730 -0.001363322 0.001553782 0.000499384 0.000452083 -0.002400867 -0.001487249 -0.001087105 -0.000906663 0.000332110 -0.000349425 0.002407497 0.000192467 -0.001857403 -0.000612421 0.001018137 0.001450003 0.000813093 0.001232813 -0.001306360 -0.001996226 0.000897482 0.001509213 0.001873558 0.000808033 -0.001761068 -0.000515270 0.000047418 0.000815886 -0.002442902 -0.000218789 0.002930817 0.000610679 0.003897660 -0.002770768 -0.002820964 0.000259392 -0.001733116 0.004288937 -0.001369953 -0.001447319 0.001200433 0.000500958 0.004148939 -0.001140889 0.000400603 0.000895475 -0.000979332 -0.001255137 -0.001007870 0.003714965 -0.001790438 0.000589181 0.002656407 0.000057107 -0.004624337 -0.000217625 0.002326853 0.002738155 -0.002454730 -0.001354994 0.001053128 0.007773491 0.002410033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99374548380 -1012.99374652666 -0.000001042856 -1012.99374649731 0.000000029351 -1012.99374656264 -0.000000065332 -1012.99374656298 -0.000000000340 -1012.99374656308 -0.000000000101 -1012.99374656308 0.000000000004 -1012.99374656 7 1.009872059644e+03 -4.619371241546e+03 1.487347415393e+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) PT29200.100S Fri Sep 30 00:10:19 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 0.875407 -0.346552 -0.347601 -0.403391 -0.842895 0.516783 0.506616 0.307669 0.270522 0.271234 -0.805202 0.433776 -0.807901 0.431542 0.312792 0.389073 -0.590639 0.372140 -0.805464 0.441367 -0.544898 0.297706 -0.570060 0.305554 0.307296 -0.626125 0.390856 0.277234 -0.711647 0.296835 0.397975 -0.00000 -24.66628 -24.65786 -24.64962 -19.19064 -19.16928 -19.16721 -19.16374 -19.15219 -19.14415 -19.13880 -19.13812 -19.13635 -6.88143 -1.21774 -1.17532 -1.17198 -1.09082 -1.06332 -1.05683 -1.05040 -1.04147 -1.03240 -1.03044 -1.02354 -1.01840 -0.61086 -0.60994 -0.58572 -0.58146 -0.57821 -0.56143 -0.55984 -0.55352 -0.54999 -0.54890 -0.53514 -0.51899 -0.50967 -0.47521 -0.45996 -0.45111 -0.44195 -0.44071 -0.43010 -0.42369 -0.41828 -0.41384 -0.40872 -0.40260 -0.39681 -0.38746 -0.38571 -0.38231 -0.36698 -0.36502 -0.36160 -0.35650 -0.34255 -0.33926 -0.33171 -0.32665 -0.02781 -0.00067 0.00972 0.02733 0.03056 0.04851 0.06175 0.06572 0.07507 0.08137 0.09604 0.10052 0.10547 0.11121 0.11886 0.12561 0.13035 0.13809 0.14387 0.14976 0.15415 0.16519 0.17183 0.17235 0.17686 0.17897 0.18531 0.19090 0.19355 0.19801 0.20541 0.20941 0.21554 0.21939 0.22264 0.22765 0.23066 0.23780 0.23996 0.24318 0.24422 0.24918 0.25379 0.25892 0.26056 0.26866 0.27357 0.27461 0.28202 0.28666 0.29033 0.29845 0.30830 0.31566 0.32159 0.33817 0.34418 0.34965 0.35867 0.37573 0.37943 0.38373 0.39995 0.41167 0.41989 0.43503 0.44469 0.44684 0.46171 0.47172 0.47455 0.48712 0.50143 0.50714 0.51188 0.52501 0.53390 0.54030 0.54451 0.55104 0.55481 0.55860 0.56322 0.56626 0.57633 0.59232 0.62014 0.62321 0.63037 0.64066 0.64510 0.65197 0.67658 0.69508 0.71540 0.75970 0.90332 0.91495 0.91938 0.93561 0.94253 0.95189 0.95406 0.96510 0.97705 0.98281 0.98953 1.00291 1.00422 1.01113 1.02189 1.02815 1.03801 1.04735 1.05423 1.06161 1.06595 1.07457 1.08031 1.09483 1.10654 1.11612 1.13206 1.15714 1.17476 1.21760 1.23804 1.24101 1.26354 1.26690 1.28243 1.29763 1.30415 1.30730 1.31524 1.32447 1.32973 1.34244 1.35028 1.35630 1.35878 1.38777 1.39227 1.40223 1.40523 1.41676 1.42695 1.43238 1.43937 1.44578 1.45390 1.47885 1.48404 1.49403 1.49695 1.51452 1.52318 1.52710 1.53516 1.54399 1.55023 1.56496 1.57217 1.59105 1.60309 1.62633 1.64665 1.67162 1.67825 1.68521 1.70452 1.71407 1.71717 1.73467 1.75456 1.77022 1.77817 1.79812 1.80490 1.82347 1.84450 1.95319 2.00102 2.00210 2.00784 2.02888 2.05708 2.06853 2.09261 2.13996 2.14460 2.17045 2.17920 2.18931 2.23600 2.23777 2.26646 2.28609 2.29127 2.31866 2.32833 2.36278 2.37139 2.40402 2.41781 2.42939 2.49433 2.54110 2.56394 2.59822 2.60307 2.62072 2.65284 2.65704 2.67254 2.68185 2.72042 2.75196 2.76661 2.79233 2.80232 2.82097 2.86913 2.89857 3.04674 3.06116 3.07251 3.08521 3.09462 3.10553 3.10738 3.11087 3.11786 3.13656 3.14839 3.15073 3.16038 3.17207 3.18120 3.20234 3.20626 3.26510 3.27404 3.28246 3.30917 3.31132 3.32016 3.32399 3.33332 3.34159 3.43336 3.62355 3.64109 3.67138 3.68680 3.69742 3.70805 3.71161 3.74976 3.76478 3.77473 3.79907 3.80370 3.80986 3.83248 3.83461 3.86403 3.87446 3.87865 3.88036 3.88578 3.89568 3.90888 3.91160 3.92009 3.95200 3.96656 3.98755 4.07195 4.24712 4.26256 4.38336 4.62610 4.64882 4.97757 4.98545 4.99361 5.00612 5.01384 5.01847 5.02952 5.04406 5.10095 5.35430 5.36604 5.36903 5.38633 5.41729 5.43402 5.45884 5.47080 5.48936 5.60614 5.62660 5.63161 5.64314 5.65030 5.65194 5.67408 5.68781 5.73296 6.32180 6.33168 6.35925 6.39600 6.43734 6.44029 6.53109 6.60933 6.63773 14.54473 49.86627 49.87321 49.88036 49.90692 49.91289 49.91894 49.92943 49.93651 49.95329 66.82773 66.83635 66.84044 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 0.853984 -0.284581 -0.356676 -0.423005 -0.820917 0.515857 0.500196 0.307572 0.259345 0.274363 -0.792765 0.408581 -0.784421 0.420372 0.322897 0.378249 -0.574049 0.363478 -0.790532 0.431140 -0.554235 0.290932 -0.607375 0.323544 0.322020 -0.619275 0.367231 0.289137 -0.729857 0.314488 0.394303 -0.00000 -2.16761418e+00 7.70762299e-01 -1.11237478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5095 1.9591 -0.2827 5.8543 -86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281 -4.3883 9.8660 -5.4777 -3.4870 7.4770 -8.0281 -44.0781 14.4063 -9.5754 -65.4136 7.7921 -31.2068 7.1875 -4.0761 11.3052 18.9557 -1780.9379 -1217.4734 -762.3989 -103.3142 112.6596 -22.8458 -62.5852 32.4239 -16.9338 -563.5713 -458.8743 -402.0485 -71.0789 -0.5935 -41.6376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9937466 1.757E-9 2.547E-5 1.2217592,-3.4969859,2.2752266,-1.3095077,-6.4078644,7.8448287 C01 [X(B1F3H18O9)] -0.0781782 2.247875 0.4959291 0.000102653 -0.000025926 -0.000044833 -0.000059430 0.000036356 0.000013499 -0.000033324 0.000003403 0.000000777 -0.000009415 0.000005457 0.000026061 -0.000013684 -0.000036430 -0.000009974 -0.000012545 0.000008796 -0.000001714 0.000010258 0.000002846 0.000016457 0.000004579 0.000012322 -0.000016197 -0.000007828 -0.000015273 0.000017332 -0.000023199 0.000005890 -0.000031428 0.000058478 0.000008222 0.000037400 -0.000016889 0.000008712 -0.000042617 -0.000026817 0.000016170 -0.000005144 0.000003930 0.000013325 0.000010554 -0.000031665 0.000000049 -0.000005865 0.000004189 -0.000015319 -0.000004164 0.000018832 0.000000740 -0.000001552 -0.000033174 0.000012272 -0.000008418 0.000050411 -0.000037313 0.000019177 -0.000038981 0.000032871 -0.000041134 0.000043220 0.000003472 0.000030421 -0.000002214 -0.000012510 -0.000019331 -0.000003246 -0.000017067 0.000013759 0.000009192 0.000006446 0.000001925 -0.000002067 -0.000009300 -0.000010652 0.000029342 -0.000059496 0.000031559 -0.000038038 0.000045372 0.000000461 0.000016866 -0.000002344 0.000004264 0.000011712 -0.000001568 0.000035659 0.000001898 -0.000000848 -0.000017618 -0.000013046 0.000010671 0.000001337 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:.8566,-1.865,-.4523;2.1491,-2.2369,-.7054;-.0864,-2.8668,-.6276;.7317,-1.3149,.861;.5144,-.7505,-1.4505;-.3402,-.2154,-1.2828;1.2671,-.1036,-1.5941;-2.9861,1.6468,1.7905;1.9107,.2122,1.2698;-2.0222,-2.4957,-.8822;2.3455,1.1183,-1.548;2.4856,1.1541,-.5575;-1.5504,.7424,-1.1828;-1.1342,1.5843,-1.4869;3.203,.9831,-1.9644;-1.8514,.9455,-.2737;2.2652,1.092,1.0708;1.5589,1.7206,1.3138;-2.1252,1.3286,1.5003;-2.057,.3623,1.7841;-2.7715,-1.9365,-.63;-2.6962,-1.1504,-1.1877;.0632,2.9098,-1.5123;.9259,2.5362,-1.7528;.146,3.1366,-.5704;-1.9301,-1.2222,1.9143;-2.3459,-1.5737,1.0962;-.9984,-1.4737,1.8328;.1094,2.8734,1.3791;.1376,3.5862,2.0251;-.7204,2.3686,1.5459; Gaussian 16 GINC-CIBELES2-113 LAMSABHI Optimization 9Agua-BF3 CONF2 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:.8566,-1.865,-.4523;2.1491,-2.2369,-.7054;-.0864,-2.8668,-.6276;.7317,-1.3149,.861;.5144,-.7505,-1.4505;-.3402,-.2154,-1.2828;1.2671,-.1036,-1.5941;-2.9861,1.6468,1.7905;1.9107,.2122,1.2698;-2.0222,-2.4957,-.8822;2.3455,1.1183,-1.548;2.4856,1.1541,-.5575;-1.5504,.7424,-1.1828;-1.1342,1.5843,-1.4869;3.203,.9831,-1.9644;-1.8514,.9455,-.2737;2.2652,1.092,1.0708;1.5589,1.7206,1.3138;-2.1252,1.3286,1.5003;-2.057,.3623,1.7841;-2.7715,-1.9365,-.63;-2.6962,-1.1504,-1.1877;.0632,2.9098,-1.5123;.9258,2.5362,-1.7528;.146,3.1366,-.5704;-1.9301,-1.2222,1.9143;-2.3459,-1.5737,1.0962;-.9984,-1.4737,1.8328;.1094,2.8734,1.3791;.1376,3.5862,2.0251;-.7204,2.3686,1.5459; Optimization 9Agua-BF3 CONF2 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/CONF2/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 27 28 30 31 1.3685 1.3869 1.4294 1.5348 1.0222 1.0028 1.5465 1.6304 0.9626 0.9692 0.9685 1.001 0.9628 1.6443 0.9873 0.9789 1.7864 1.8355 0.9762 1.8532 1.0095 1.7485 1.5949 0.9668 1.8145 0.9703 0.9723 0.9827 0.9685 0.9624 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 114.9946 110.9176 106.7126 109.5543 106.9055 107.3709 117.3738 113.2159 108.2668 98.473 118.14 107.9574 100.2738 115.414 103.8132 156.8905 106.6557 105.5979 108.6121 119.5887 106.9832 120.9396 93.5443 91.6921 120.5133 105.0136 100.469 111.5889 108.2834 102.4937 104.732 104.699 109.1255 104.1323 117.4795 110.2405 106.8835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 13 17 19 21 19 5 5 11 13 17 19 21 19 6 7 12 16 18 20 27 31 6 7 12 16 18 20 27 31 13 11 17 19 29 26 26 29 13 11 17 19 29 26 26 29 10 2 1 1 1 1 1 1 10 2 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 186.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7182 168.8197 173.4397 171.9323 171.5407 167.9907 170.5399 184.8411 192.9834 191.8968 172.8908 191.4169 189.0696 169.8146 171.8728 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 6 6 14 14 14 13 13 9 9 12 12 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 14 14 19 19 19 19 19 19 23 23 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 24 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 23 23 8 20 31 8 20 31 24 25 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 28 25 -167.3896 -40.0778 69.082 -163.6062 -48.4091 78.9027 -42.0528 72.9654 85.1083 -159.8735 141.8039 32.0335 11.9818 -97.7886 19.8151 -90.6532 -102.2459 147.2859 -53.4539 66.1304 -158.7347 -46.2095 74.3026 95.4654 -152.0094 -31.4973 63.5912 -46.7447 119.4242 -6.1089 -129.6512 104.8157 85.4143 -165.6198 -34.8557 74.1103 -124.6586 -15.6926 161.8095 29.8369 -73.7843 154.2431 18.7511 -113.2215 127.1956 16.1456 18.3864 -92.6636 -108.8114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00147 0.00227 0.00267 0.00317 0.00346 0.00379 0.00410 0.00519 0.00645 0.00718 0.00776 0.00802 0.00893 0.01026 0.01072 0.01164 0.01269 0.01341 0.01364 0.01438 0.01563 0.01586 0.01752 0.01817 0.01891 0.02029 0.02073 0.02100 0.02237 0.02425 0.02558 0.02698 0.02826 0.03039 0.03175 0.03365 0.03629 0.03803 0.04110 0.04471 0.04882 0.04964 0.05346 0.05894 0.06104 0.06627 0.06837 0.07452 0.07699 0.08085 0.09025 0.09219 0.09707 0.10837 0.11473 0.12839 0.17056 0.18713 0.20529 0.21657 0.26676 0.28668 0.32210 0.34049 0.37068 0.37926 0.40574 0.41084 0.41802 0.44578 0.45908 0.46660 0.47802 0.48621 0.49196 0.49925 0.50493 0.50745 0.51190 0.51402 0.52116 0.53806 0.53818 0.53916 0.64480 1.22570 Angle between quadratic step and forces= 64.19 degrees. 1 2 3 0.00136292 0.00000390 0.00000000 0.00000129 0.00000065 0.00000065 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 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 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 2.58610 2.62093 2.70109 2.90043 1.93172 1.89500 2.92246 3.08095 1.81900 1.83149 1.83012 1.89164 1.81939 3.10735 1.86564 1.84987 3.37582 3.46861 1.84472 3.50209 1.90764 3.30416 3.01391 1.82702 3.42887 1.83369 1.83744 1.85704 1.83016 1.81875 1.86220 2.00703 1.93588 1.86249 1.91208 1.86585 1.87398 2.04856 1.97599 1.88961 1.71868 2.06193 1.88421 1.75011 2.01435 1.81188 2.73826 1.86149 1.84303 1.89564 2.08722 1.86721 2.11079 1.63266 1.60033 2.10335 1.83283 1.75351 1.94759 1.88990 1.78885 1.82792 1.82734 1.90460 1.81745 2.05040 1.92406 1.86547 3.26352 3.20649 2.94646 3.02709 3.00078 2.99395 2.93199 2.97648 3.22609 3.36820 3.34923 3.01751 3.34086 3.29989 2.96382 2.99975 -2.92150 -0.69949 1.20571 -2.85547 -0.84490 1.37711 -0.73396 1.27349 1.48542 -2.79032 2.47494 0.55909 0.20912 -1.70673 0.34584 -1.58220 -1.78453 2.57062 -0.93295 1.15419 -2.77044 -0.80651 1.29683 1.66619 -2.65306 -0.54973 1.10988 -0.81585 2.08435 -0.10662 -2.26284 1.82938 1.49076 -2.89061 -0.60835 1.29347 -2.17570 -0.27389 2.82411 0.52075 -1.28778 2.69205 0.32727 -1.97609 2.21998 0.28179 0.32090 -1.61728 -1.89912 -0.00007 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00000 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00007 0.00019 -0.00003 0.00018 -0.00003 -0.00024 0.00064 0.00001 0.00002 -0.00003 -0.00017 -0.00006 0.00057 0.00004 -0.00000 -0.00076 -0.00034 0.00006 -0.00118 -0.00013 -0.00035 0.00094 -0.00004 0.00066 0.00001 -0.00002 -0.00006 0.00004 -0.00004 -0.00000 0.00020 -0.00007 -0.00000 -0.00010 -0.00008 0.00004 0.00008 -0.00040 -0.00005 0.00011 -0.00044 0.00027 -0.00023 -0.00155 -0.00019 0.00036 0.00031 0.00005 0.00021 -0.00252 0.00002 -0.00133 0.00108 0.00172 0.00137 -0.00004 0.00155 0.00261 0.00075 0.00051 0.00007 -0.00222 -0.00078 -0.00015 0.00146 -0.00074 0.00035 0.00029 -0.00030 -0.00007 0.00164 0.00041 -0.00034 -0.00116 -0.00136 -0.00090 -0.00071 0.00036 -0.00046 -0.00054 -0.00079 0.00085 -0.00026 0.00006 -0.00033 -0.00013 -0.00051 0.00000 -0.00038 0.00013 0.00042 0.00017 0.00046 -0.00118 -0.00024 -0.00029 0.00066 0.00005 -0.00017 0.00043 0.00021 0.00097 -0.00086 -0.00086 -0.00060 0.00089 0.00001 0.00028 0.00177 -0.00079 -0.00136 0.00070 -0.00019 0.00131 0.00042 -0.00227 -0.00363 -0.00001 -0.00137 -0.00262 -0.00398 0.00306 0.00145 0.00050 -0.00112 0.00248 0.00086 -0.00042 0.00103 -0.00157 -0.00012 -0.00090 -0.00022 0.00007 0.00019 -0.00003 0.00018 -0.00003 -0.00024 0.00064 0.00001 0.00002 -0.00003 -0.00017 -0.00006 0.00057 0.00004 -0.00000 -0.00076 -0.00034 0.00006 -0.00118 -0.00013 -0.00035 0.00094 -0.00004 0.00066 0.00001 -0.00002 -0.00006 0.00004 -0.00004 -0.00000 0.00020 -0.00007 -0.00000 -0.00010 -0.00008 0.00004 0.00008 -0.00040 -0.00005 0.00011 -0.00044 0.00027 -0.00023 -0.00155 -0.00019 0.00036 0.00031 0.00005 0.00021 -0.00252 0.00002 -0.00133 0.00108 0.00172 0.00137 -0.00004 0.00155 0.00260 0.00075 0.00051 0.00007 -0.00222 -0.00078 -0.00015 0.00146 -0.00074 0.00035 0.00029 -0.00030 -0.00007 0.00164 0.00041 -0.00034 -0.00116 -0.00136 -0.00090 -0.00071 0.00036 -0.00046 -0.00054 -0.00079 0.00085 -0.00026 0.00006 -0.00033 -0.00013 -0.00051 0.00000 -0.00038 0.00013 0.00042 0.00017 0.00046 -0.00118 -0.00024 -0.00029 0.00066 0.00005 -0.00017 0.00042 0.00021 0.00097 -0.00086 -0.00086 -0.00060 0.00089 0.00001 0.00027 0.00177 -0.00079 -0.00136 0.00070 -0.00019 0.00131 0.00042 -0.00227 -0.00363 -0.00001 -0.00136 -0.00262 -0.00398 0.00306 0.00145 0.00050 -0.00112 0.00248 0.00087 -0.00042 0.00103 -0.00157 -0.00012 -0.00090 2.58587 2.62101 2.70129 2.90040 1.93190 1.89497 2.92223 3.08159 1.81902 1.83152 1.83009 1.89147 1.81933 3.10791 1.86568 1.84987 3.37507 3.46828 1.84478 3.50090 1.90752 3.30380 3.01485 1.82698 3.42954 1.83369 1.83741 1.85698 1.83020 1.81871 1.86219 2.00723 1.93581 1.86248 1.91199 1.86578 1.87402 2.04864 1.97559 1.88956 1.71879 2.06149 1.88449 1.74988 2.01281 1.81170 2.73861 1.86180 1.84309 1.89585 2.08470 1.86723 2.10946 1.63373 1.60204 2.10473 1.83279 1.75506 1.95020 1.89065 1.78937 1.82799 1.82513 1.90382 1.81730 2.05186 1.92332 1.86582 3.26381 3.20618 2.94639 3.02873 3.00120 2.99361 2.93083 2.97512 3.22519 3.36748 3.34960 3.01705 3.34031 3.29910 2.96468 2.99948 -2.92144 -0.69981 1.20558 -2.85598 -0.84490 1.37673 -0.73383 1.27390 1.48559 -2.78986 2.47376 0.55885 0.20883 -1.70608 0.34589 -1.58236 -1.78410 2.57083 -0.93198 1.15333 -2.77131 -0.80711 1.29772 1.66620 -2.65279 -0.54796 1.10909 -0.81721 2.08505 -0.10681 -2.26153 1.82980 1.48849 -2.89424 -0.60835 1.29210 -2.17832 -0.27787 2.82717 0.52220 -1.28728 2.69093 0.32975 -1.97522 2.21956 0.28282 0.31933 -1.61741 -1.90002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.005697 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.777888e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.1939289770 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) -0.0359090302 0.000000 1.368505 0.000000 1.386938 2.323868 0.000000 1.429358 2.304910 2.300803 0.000000 1.534841 2.331651 2.348911 2.389303 0.000000 2.200786 3.258289 2.743003 2.636969 1.022221 0.000000 2.138869 2.473503 3.225170 2.789482 1.002789 1.641073 0.000000 5.668292 6.905246 5.884549 4.843300 5.338985 4.462416 5.710495 0.000000 2.896859 3.155340 4.131455 1.972063 3.205715 3.430076 2.952304 5.129166 0.000000 2.978228 4.183000 1.987375 3.466546 3.131036 2.861730 4.129004 5.023234 5.237520 0.000000 3.509641 3.464898 4.758445 3.785193 2.618129 3.010365 1.630368 6.312779 2.991695 5.708000 0.000000 3.432165 3.410816 4.773676 3.344210 2.882754 3.222846 2.034960 5.974546 2.134648 5.809178 1.001014 0.000000 3.622933 4.773846 3.934184 3.690143 2.561960 1.546502 2.970415 3.423423 4.275031 3.286072 3.931004 4.104829 0.000000 4.114820 5.098236 4.652888 4.171272 2.858412 1.977614 2.937188 3.764979 4.330587 4.219176 3.511293 3.761859 0.987256 0.000000 3.987944 3.614377 5.237310 4.401173 3.240022 3.802052 2.250702 7.269444 3.567101 6.369933 0.962780 1.588472 4.823248 4.404626 0.000000 3.906941 5.130062 4.215931 3.615145 3.139784 2.156229 3.545348 2.457734 4.132100 3.498750 4.389532 4.351290 0.978911 1.547395 5.329832 0.000000 3.612216 3.774902 4.907830 2.861540 3.580071 3.746561 3.086665 5.329305 0.969185 5.921762 2.620197 1.644338 4.445165 4.282510 3.178644 4.333087 0.000000 4.058224 4.481853 5.245995 3.178553 3.852087 3.754591 3.445138 4.570551 1.549528 5.951803 3.028452 2.163653 4.105829 3.887853 3.740774 3.840787 0.976183 0.000000 4.785776 5.987296 5.127047 3.944482 4.471899 3.649064 4.809894 0.962576 4.193875 4.506980 5.415164 5.052177 2.805945 3.157715 6.365024 1.835511 4.417672 3.709613 0.000000 4.295541 5.535734 4.486269 3.382578 4.279413 3.561850 4.762295 1.585324 4.003715 3.908817 5.572845 5.171548 3.033787 3.611764 6.488769 2.148778 4.440947 3.891112 1.009481 0.000000 3.633166 4.930329 2.841710 3.857716 3.588523 3.049520 4.538704 4.329488 5.490849 0.968458 6.029810 6.098697 2.995505 3.976386 6.782314 3.046163 6.118212 5.992088 3.951822 3.409233 0.000000 3.697851 4.988990 3.173509 3.996866 3.246133 2.536527 4.119372 4.096057 5.396302 1.535497 5.540389 5.706043 2.212554 3.163585 6.321085 2.437518 5.894448 5.710185 3.700943 3.395382 0.966816 0.000000 4.955005 5.611592 5.845927 4.891526 3.688492 3.159460 3.246067 4.669270 4.293100 5.828035 2.901671 3.140383 2.722165 1.786410 3.711468 3.009745 3.850375 3.411480 4.045386 4.674559 5.683396 4.919865 0.000000 4.589887 5.037412 5.611055 4.658371 3.326087 3.065147 2.666540 5.352552 3.937982 5.896566 2.016909 2.402478 3.110406 2.284829 2.764501 3.525835 3.442761 3.235804 4.620638 5.112083 5.910714 5.199017 0.970344 0.000000 5.053227 5.736248 6.008191 4.712453 4.002435 3.461131 3.578272 4.195625 3.879824 6.043276 3.141219 3.066633 2.997500 2.210930 3.990774 2.979703 3.371185 2.748042 3.565780 4.253641 5.852471 5.180459 0.972329 1.538456 0.000000 3.712090 4.952963 3.544681 2.864118 4.185696 3.709773 4.876708 3.059678 4.150249 3.074172 5.978796 5.590565 3.687225 4.480892 6.801161 3.080981 4.864862 4.603651 2.591583 1.594893 2.773330 3.195998 5.726096 5.977442 5.429791 0.000000 3.569106 4.887743 3.122268 3.097387 3.917227 3.395134 4.738415 3.356097 4.619311 2.206548 6.020587 5.789491 3.345236 4.256029 6.833306 2.909856 5.326160 5.113398 2.938629 2.074794 1.814482 2.349049 5.719225 5.975976 5.583308 0.982704 0.000000 2.969179 4.114802 2.970862 1.990708 3.686734 3.423949 4.330535 3.700021 3.409090 3.076370 5.415704 4.975603 3.782802 4.515606 6.173000 3.319279 4.220648 4.124599 3.038644 2.119855 3.069786 3.480065 5.615310 5.713041 5.323483 0.968478 1.538962 0.000000 5.134694 5.883899 6.084002 4.265809 4.615520 4.102192 4.363834 3.354955 3.215433 6.203568 4.080277 3.514647 3.722812 3.379640 4.931798 3.208338 2.813509 1.853225 2.719232 3.341046 5.955720 5.536269 2.891967 3.254127 1.967510 4.606470 5.087685 4.508862 0.000000 6.030835 6.738719 6.980605 5.072359 5.570361 5.061867 5.290541 3.684281 3.885724 7.078646 4.871643 4.254202 4.607342 4.237837 5.664731 4.026732 3.414441 2.450872 3.239185 3.907406 6.783264 6.386546 3.602257 3.999611 2.634185 5.235312 5.801299 5.189404 0.962441 0.000000 4.940033 5.874784 5.704047 4.018205 4.498023 3.850068 4.463433 2.390476 3.413139 5.590394 4.531613 4.022152 3.283226 3.159804 5.443799 2.572126 3.281624 2.380993 1.748484 2.422525 5.241726 4.874419 3.203036 3.690522 2.412269 3.807001 4.287933 3.863034 0.985432 1.564692 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:1.5488,-1.3345,-.2133;1.5761,-2.6754,-.4856;2.772,-.7827,.1371;.9894,-.603,-1.3065;.6138,-1.1474,.9894;.3172,-.1944,1.2104;-.2019,-1.7294,.9503;-.9208,3.7625,-.4399;-.8133,-1.1589,-1.8811;2.9402,.9449,1.105;-1.6669,-2.4009,.7033;-1.7857,-2.1463,-.2575;-.2889,1.149,1.6791;-1.1956,.8535,1.9344;-1.7443,-3.3584,.7684;-.448,1.8074,.9723;-1.7451,-1.3507,-1.696;-2.1747,-.4813,-1.5834;-.8289,2.8076,-.5188;.07,2.6319,-.9432;2.5884,1.8405,1.2143;1.838,1.7432,1.816;-2.7885,.0719,1.7265;-2.646,-.8786,1.5931;-3.0737,.4034,.8581;1.556,2.2044,-1.3339;2.0438,2.1899,-.4809;1.555,1.2795,-1.6214;-2.9035,1.1086,-.9708;-3.6282,1.4891,-1.477;-2.2053,1.801,-.9059; 0.5183408 0.4497789 0.3372170 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= 1.72D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99374656305 -1012.99374656 1 1.009872064668e+03 -4.619371233405e+03 1.487347402228e+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= 870000000 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 83.60% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.47D+01 1.35D+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= 2.68D+00 2.29D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.48D-02 2.05D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-04 1.05D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D-07 3.33D-05. 70 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.43D-10 1.02D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.90D-13 2.67D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.70D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 544 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.839 0.731 96.550 0.662 -1.203 85.197 111.580 -0.239 115.515 0.523 -1.191 104.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10196.100S Fri Sep 30 00:31:35 2022 -24.66628 -24.65786 -24.64962 -19.19064 -19.16928 -19.16721 -19.16374 -19.15219 -19.14415 -19.13880 -19.13812 -19.13635 -6.88143 -1.21774 -1.17532 -1.17198 -1.09082 -1.06332 -1.05683 -1.05040 -1.04147 -1.03240 -1.03044 -1.02354 -1.01840 -0.61086 -0.60994 -0.58572 -0.58146 -0.57821 -0.56143 -0.55984 -0.55352 -0.54999 -0.54890 -0.53514 -0.51900 -0.50967 -0.47521 -0.45996 -0.45111 -0.44195 -0.44071 -0.43010 -0.42369 -0.41828 -0.41384 -0.40872 -0.40260 -0.39681 -0.38746 -0.38571 -0.38231 -0.36698 -0.36502 -0.36160 -0.35650 -0.34255 -0.33926 -0.33171 -0.32665 -0.02781 -0.00067 0.00972 0.02733 0.03056 0.04851 0.06175 0.06572 0.07507 0.08137 0.09604 0.10052 0.10547 0.11121 0.11886 0.12561 0.13035 0.13809 0.14387 0.14976 0.15415 0.16519 0.17183 0.17235 0.17686 0.17897 0.18531 0.19090 0.19355 0.19801 0.20541 0.20941 0.21554 0.21939 0.22264 0.22765 0.23066 0.23780 0.23996 0.24318 0.24422 0.24918 0.25379 0.25892 0.26056 0.26866 0.27357 0.27461 0.28202 0.28666 0.29033 0.29845 0.30830 0.31566 0.32159 0.33817 0.34418 0.34965 0.35867 0.37573 0.37943 0.38373 0.39995 0.41167 0.41989 0.43503 0.44469 0.44684 0.46171 0.47172 0.47455 0.48712 0.50143 0.50714 0.51188 0.52501 0.53390 0.54030 0.54451 0.55104 0.55481 0.55860 0.56322 0.56626 0.57633 0.59232 0.62014 0.62321 0.63037 0.64066 0.64510 0.65197 0.67658 0.69508 0.71540 0.75970 0.90332 0.91495 0.91938 0.93561 0.94253 0.95189 0.95406 0.96510 0.97705 0.98281 0.98953 1.00291 1.00422 1.01113 1.02189 1.02815 1.03801 1.04735 1.05423 1.06161 1.06595 1.07457 1.08031 1.09483 1.10654 1.11612 1.13206 1.15714 1.17476 1.21760 1.23804 1.24101 1.26354 1.26690 1.28243 1.29763 1.30415 1.30730 1.31524 1.32447 1.32973 1.34244 1.35028 1.35630 1.35878 1.38777 1.39227 1.40223 1.40523 1.41676 1.42695 1.43238 1.43937 1.44578 1.45390 1.47885 1.48404 1.49403 1.49695 1.51452 1.52318 1.52710 1.53516 1.54399 1.55023 1.56496 1.57217 1.59105 1.60309 1.62633 1.64665 1.67162 1.67825 1.68521 1.70452 1.71407 1.71717 1.73467 1.75456 1.77022 1.77817 1.79812 1.80490 1.82347 1.84450 1.95319 2.00102 2.00210 2.00784 2.02888 2.05708 2.06853 2.09261 2.13996 2.14460 2.17045 2.17920 2.18931 2.23600 2.23777 2.26646 2.28609 2.29127 2.31866 2.32833 2.36278 2.37139 2.40402 2.41781 2.42939 2.49433 2.54110 2.56394 2.59822 2.60307 2.62072 2.65284 2.65704 2.67254 2.68185 2.72042 2.75196 2.76661 2.79233 2.80232 2.82097 2.86913 2.89857 3.04674 3.06116 3.07251 3.08521 3.09462 3.10553 3.10738 3.11087 3.11786 3.13656 3.14839 3.15073 3.16038 3.17207 3.18120 3.20234 3.20626 3.26510 3.27404 3.28246 3.30917 3.31132 3.32016 3.32399 3.33332 3.34159 3.43336 3.62355 3.64109 3.67138 3.68680 3.69742 3.70805 3.71161 3.74976 3.76478 3.77473 3.79907 3.80370 3.80986 3.83248 3.83461 3.86403 3.87446 3.87865 3.88036 3.88578 3.89568 3.90888 3.91160 3.92009 3.95200 3.96656 3.98755 4.07195 4.24712 4.26256 4.38336 4.62610 4.64882 4.97757 4.98545 4.99361 5.00612 5.01384 5.01847 5.02952 5.04406 5.10095 5.35430 5.36604 5.36903 5.38633 5.41729 5.43402 5.45884 5.47080 5.48936 5.60614 5.62660 5.63161 5.64314 5.65030 5.65194 5.67408 5.68781 5.73296 6.32180 6.33168 6.35925 6.39600 6.43734 6.44029 6.53109 6.60933 6.63773 14.54473 49.86627 49.87321 49.88036 49.90692 49.91289 49.91894 49.92943 49.93651 49.95329 66.82773 66.83635 66.84044 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 0.853985 -0.284581 -0.356676 -0.423005 -0.820917 0.515857 0.500196 0.307572 0.259345 0.274363 -0.792765 0.408581 -0.784421 0.420372 0.322897 0.378249 -0.574049 0.363478 -0.790532 0.431140 -0.554235 0.290932 -0.607375 0.323544 0.322020 -0.619275 0.367231 0.289137 -0.729857 0.314488 0.394303 -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 0.853985 -0.284581 -0.356676 -0.423005 0.195137 -0.061287 0.014200 0.048774 -0.051820 0.011060 0.038189 0.037092 -0.021067 0.00000 -2.16761426e+00 7.70762499e-01 -1.11237524e-01 9.68392492e+01 7.31393760e-01 9.65504669e+01 6.62180039e-01 -1.20289002e+00 8.51968926e+01 -3.9408 -2.1985 -0.0010 -0.0007 -0.0006 4.2844 40.2070 49.6366 59.1045 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 40.2034 49.6330 59.1043 66.3280 70.2687 82.2520 86.3471 98.5083 103.0822 115.3398 132.0469 145.3340 151.8383 156.7704 172.2631 182.8441 200.4022 229.1969 231.4658 241.3092 261.9607 288.9354 302.9735 314.9699 347.4364 349.9402 360.4789 369.5816 378.5030 395.3178 435.4671 440.6114 458.9066 469.9445 490.1697 505.1536 508.8405 521.6598 524.6620 557.0020 587.1076 602.0190 622.5141 638.3127 683.4313 729.5271 737.3879 774.1272 803.3183 814.2897 859.0283 864.8274 892.6397 942.8937 1018.7545 1049.6035 1113.5973 1137.0503 1188.5991 1324.0717 1639.2718 1653.5107 1657.4407 1681.9633 1686.3068 1703.9928 1720.0252 1737.3891 1791.7049 2738.2866 2963.2138 3050.5987 3181.9204 3396.5671 3425.7741 3486.7663 3560.7108 3598.1730 3672.2056 3741.7114 3742.4210 3758.5578 3776.4939 3823.0632 3868.0872 3868.6583 3873.8147 7.3803 8.7402 7.6092 7.0395 6.3562 6.2130 6.3997 7.1890 6.9796 8.0521 6.1158 6.8573 6.7634 5.2432 4.6678 5.0702 5.9541 5.9904 6.9607 6.2353 5.9974 6.8573 1.8628 1.9222 3.0399 2.2675 1.5783 1.3828 1.9242 1.8177 1.0637 1.0896 1.0751 1.2762 4.8274 3.9655 1.1513 3.6818 1.2463 1.0976 1.0899 1.0830 1.0775 1.0575 1.0965 4.7303 1.2173 1.0692 1.0651 1.0736 1.0683 1.0882 6.7540 1.0958 1.4176 2.7377 1.0613 2.3606 1.1585 1.5109 1.0723 1.0729 1.0790 1.0742 1.0716 1.0691 1.0684 1.0683 1.0612 1.0916 1.0718 1.0669 1.0667 1.0687 1.0598 1.0629 1.0655 1.0587 1.0488 1.0749 1.0501 1.0706 1.0666 1.0817 1.0661 1.0656 1.0673 0.0070 0.0127 0.0157 0.0182 0.0185 0.0248 0.0281 0.0411 0.0437 0.0631 0.0628 0.0853 0.0919 0.0759 0.0816 0.0999 0.1409 0.1854 0.2197 0.2139 0.2425 0.3373 0.1007 0.1124 0.2162 0.1636 0.1208 0.1113 0.1624 0.1674 0.1188 0.1246 0.1334 0.1661 0.6834 0.5962 0.1756 0.5903 0.2021 0.2006 0.2213 0.2313 0.2460 0.2539 0.3017 1.4833 0.3900 0.3775 0.4050 0.4194 0.4645 0.4795 3.1708 0.5740 0.8668 1.7770 0.7754 1.7982 0.9643 1.5607 1.6978 1.7284 1.7464 1.7904 1.7954 1.8290 1.8623 1.9000 2.0072 4.8225 5.5448 5.8499 6.3634 7.2643 7.3279 7.6132 7.9592 8.0761 8.3331 8.8670 8.6654 8.9109 8.9627 9.3149 9.3979 9.3960 9.4367 1.2427 0.3974 0.3918 0.7481 1.6240 1.1685 0.8229 3.5041 0.6806 0.2988 6.1683 3.6960 6.8839 0.9247 0.3248 9.0235 10.6289 30.3553 20.0636 9.9104 31.4234 14.5636 43.2571 15.7693 3.9179 11.2373 63.0928 36.0222 98.2018 54.1046 93.5617 12.4239 71.4479 15.5823 18.9624 9.3817 13.2004 50.5516 92.9897 47.6963 232.8630 13.1163 156.5151 294.4261 48.1764 23.5784 289.9458 383.1430 64.8716 40.7152 63.5515 15.6675 330.0700 160.0799 64.7955 450.7591 183.7814 267.0081 200.8255 132.8074 129.6057 82.4748 98.6660 36.2377 29.8622 68.5225 58.8989 114.4836 49.0687 1540.9904 1464.1440 1122.6586 1136.8923 148.1925 1319.9742 497.6613 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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:.8566,-1.865,-.4523;2.1491,-2.2369,-.7054;-.0864,-2.8668,-.6276;.7317,-1.3149,.861;.5144,-.7505,-1.4505;-.3402,-.2154,-1.2828;1.2671,-.1036,-1.5941;-2.9861,1.6468,1.7905;1.9107,.2122,1.2698;-2.0222,-2.4957,-.8822;2.3455,1.1183,-1.548;2.4856,1.1541,-.5575;-1.5504,.7424,-1.1828;-1.1342,1.5843,-1.4869;3.203,.9831,-1.9644;-1.8514,.9455,-.2737;2.2652,1.092,1.0708;1.5589,1.7206,1.3138;-2.1252,1.3286,1.5003;-2.057,.3623,1.7841;-2.7715,-1.9365,-.63;-2.6962,-1.1504,-1.1877;.0632,2.9098,-1.5123;.9258,2.5362,-1.7528;.146,3.1366,-.5704;-1.9301,-1.2222,1.9143;-2.3459,-1.5737,1.0962;-.9984,-1.4737,1.8328;.1094,2.8734,1.3791;.1376,3.5862,2.0251;-.7204,2.3686,1.5459; 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 CONF2 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 1109.1939289770 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) -0.0359090302 0.000000 1.368505 0.000000 1.386938 2.323868 0.000000 1.429358 2.304910 2.300803 0.000000 1.534841 2.331651 2.348911 2.389303 0.000000 2.200786 3.258289 2.743003 2.636969 1.022221 0.000000 2.138869 2.473503 3.225170 2.789482 1.002789 1.641073 0.000000 5.668292 6.905246 5.884549 4.843300 5.338985 4.462416 5.710495 0.000000 2.896859 3.155340 4.131455 1.972063 3.205715 3.430076 2.952304 5.129166 0.000000 2.978228 4.183000 1.987375 3.466546 3.131036 2.861730 4.129004 5.023234 5.237520 0.000000 3.509641 3.464898 4.758445 3.785193 2.618129 3.010365 1.630368 6.312779 2.991695 5.708000 0.000000 3.432165 3.410816 4.773676 3.344210 2.882754 3.222846 2.034960 5.974546 2.134648 5.809178 1.001014 0.000000 3.622933 4.773846 3.934184 3.690143 2.561960 1.546502 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3.578272 4.195625 3.879824 6.043276 3.141219 3.066633 2.997500 2.210930 3.990774 2.979703 3.371185 2.748042 3.565780 4.253641 5.852471 5.180459 0.972329 1.538456 0.000000 3.712090 4.952963 3.544681 2.864118 4.185696 3.709773 4.876708 3.059678 4.150249 3.074172 5.978796 5.590565 3.687225 4.480892 6.801161 3.080981 4.864862 4.603651 2.591583 1.594893 2.773330 3.195998 5.726096 5.977442 5.429791 0.000000 3.569106 4.887743 3.122268 3.097387 3.917227 3.395134 4.738415 3.356097 4.619311 2.206548 6.020587 5.789491 3.345236 4.256029 6.833306 2.909856 5.326160 5.113398 2.938629 2.074794 1.814482 2.349049 5.719225 5.975976 5.583308 0.982704 0.000000 2.969179 4.114802 2.970862 1.990708 3.686734 3.423949 4.330535 3.700021 3.409090 3.076370 5.415704 4.975603 3.782802 4.515606 6.173000 3.319279 4.220648 4.124599 3.038644 2.119855 3.069786 3.480065 5.615310 5.713041 5.323483 0.968478 1.538962 0.000000 5.134694 5.883899 6.084002 4.265809 4.615520 4.102192 4.363834 3.354955 3.215433 6.203568 4.080277 3.514647 3.722812 3.379640 4.931798 3.208338 2.813509 1.853225 2.719232 3.341046 5.955720 5.536269 2.891967 3.254127 1.967510 4.606470 5.087685 4.508862 0.000000 6.030835 6.738719 6.980605 5.072359 5.570361 5.061867 5.290541 3.684281 3.885724 7.078646 4.871643 4.254202 4.607342 4.237837 5.664731 4.026732 3.414441 2.450872 3.239185 3.907406 6.783264 6.386546 3.602257 3.999611 2.634185 5.235312 5.801299 5.189404 0.962441 0.000000 4.940033 5.874784 5.704047 4.018205 4.498023 3.850068 4.463433 2.390476 3.413139 5.590394 4.531613 4.022152 3.283226 3.159804 5.443799 2.572126 3.281624 2.380993 1.748484 2.422525 5.241726 4.874419 3.203036 3.690522 2.412269 3.807001 4.287933 3.863034 0.985432 1.564692 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:1.5488,-1.3345,-.2133;1.5761,-2.6754,-.4856;2.772,-.7827,.1371;.9894,-.603,-1.3065;.6138,-1.1474,.9894;.3172,-.1944,1.2104;-.2019,-1.7294,.9503;-.9208,3.7625,-.4399;-.8133,-1.1589,-1.8811;2.9402,.9449,1.105;-1.6669,-2.4009,.7033;-1.7857,-2.1463,-.2575;-.2889,1.149,1.6791;-1.1956,.8535,1.9344;-1.7443,-3.3584,.7684;-.448,1.8074,.9723;-1.7451,-1.3507,-1.696;-2.1747,-.4813,-1.5834;-.8289,2.8076,-.5188;.07,2.6319,-.9432;2.5884,1.8405,1.2143;1.838,1.7432,1.816;-2.7885,.0719,1.7265;-2.646,-.8786,1.5931;-3.0737,.4034,.8581;1.556,2.2044,-1.3339;2.0438,2.1899,-.4809;1.555,1.2795,-1.6214;-2.9035,1.1086,-.9708;-3.6282,1.4891,-1.477;-2.2053,1.801,-.9059; 0.5183408 0.4497789 0.3372170 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= 1.72D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99374656307 -1012.99374656 1 1.009872057160e+03 -4.619371231024e+03 1.487347407354e+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. PT94.300S Fri Sep 30 00:31:47 2022 -24.66628 -24.65786 -24.64962 -19.19064 -19.16928 -19.16721 -19.16374 -19.15219 -19.14415 -19.13880 -19.13812 -19.13635 -6.88143 -1.21774 -1.17532 -1.17198 -1.09082 -1.06332 -1.05683 -1.05040 -1.04147 -1.03240 -1.03044 -1.02354 -1.01840 -0.61086 -0.60994 -0.58572 -0.58146 -0.57821 -0.56143 -0.55984 -0.55352 -0.54999 -0.54890 -0.53514 -0.51899 -0.50967 -0.47521 -0.45996 -0.45111 -0.44195 -0.44071 -0.43010 -0.42369 -0.41828 -0.41384 -0.40872 -0.40260 -0.39681 -0.38746 -0.38571 -0.38231 -0.36698 -0.36502 -0.36160 -0.35650 -0.34255 -0.33926 -0.33171 -0.32665 -0.02781 -0.00067 0.00972 0.02733 0.03056 0.04851 0.06175 0.06572 0.07507 0.08137 0.09604 0.10052 0.10547 0.11121 0.11886 0.12561 0.13035 0.13809 0.14387 0.14976 0.15415 0.16519 0.17183 0.17235 0.17686 0.17897 0.18531 0.19090 0.19355 0.19801 0.20541 0.20941 0.21554 0.21939 0.22264 0.22765 0.23066 0.23780 0.23996 0.24318 0.24422 0.24918 0.25379 0.25892 0.26056 0.26866 0.27357 0.27461 0.28202 0.28666 0.29033 0.29845 0.30830 0.31566 0.32159 0.33817 0.34418 0.34965 0.35867 0.37573 0.37943 0.38373 0.39995 0.41167 0.41989 0.43503 0.44469 0.44684 0.46171 0.47172 0.47455 0.48712 0.50143 0.50714 0.51188 0.52501 0.53390 0.54030 0.54451 0.55104 0.55481 0.55860 0.56322 0.56626 0.57633 0.59232 0.62014 0.62321 0.63037 0.64066 0.64510 0.65197 0.67658 0.69508 0.71540 0.75970 0.90332 0.91495 0.91938 0.93561 0.94253 0.95189 0.95406 0.96510 0.97705 0.98281 0.98953 1.00291 1.00422 1.01113 1.02189 1.02815 1.03801 1.04735 1.05423 1.06161 1.06595 1.07457 1.08031 1.09483 1.10654 1.11612 1.13206 1.15714 1.17476 1.21760 1.23804 1.24101 1.26354 1.26690 1.28243 1.29763 1.30415 1.30730 1.31524 1.32447 1.32973 1.34244 1.35028 1.35630 1.35878 1.38777 1.39227 1.40223 1.40523 1.41676 1.42695 1.43238 1.43937 1.44578 1.45390 1.47885 1.48404 1.49403 1.49695 1.51452 1.52318 1.52710 1.53516 1.54399 1.55023 1.56496 1.57217 1.59105 1.60309 1.62633 1.64665 1.67162 1.67825 1.68521 1.70452 1.71407 1.71717 1.73467 1.75456 1.77022 1.77817 1.79812 1.80490 1.82347 1.84450 1.95319 2.00102 2.00210 2.00784 2.02888 2.05708 2.06853 2.09261 2.13996 2.14460 2.17045 2.17920 2.18931 2.23600 2.23777 2.26646 2.28609 2.29127 2.31866 2.32833 2.36278 2.37139 2.40402 2.41781 2.42939 2.49433 2.54110 2.56394 2.59822 2.60307 2.62072 2.65284 2.65704 2.67254 2.68185 2.72042 2.75196 2.76661 2.79233 2.80232 2.82097 2.86913 2.89857 3.04674 3.06116 3.07251 3.08521 3.09462 3.10553 3.10738 3.11087 3.11786 3.13656 3.14839 3.15073 3.16038 3.17207 3.18120 3.20234 3.20626 3.26510 3.27404 3.28246 3.30917 3.31132 3.32016 3.32399 3.33332 3.34159 3.43336 3.62355 3.64109 3.67138 3.68680 3.69742 3.70805 3.71161 3.74976 3.76478 3.77473 3.79907 3.80370 3.80986 3.83248 3.83461 3.86403 3.87446 3.87865 3.88036 3.88578 3.89568 3.90888 3.91160 3.92009 3.95200 3.96656 3.98755 4.07195 4.24712 4.26256 4.38336 4.62610 4.64882 4.97757 4.98545 4.99361 5.00612 5.01384 5.01847 5.02952 5.04406 5.10095 5.35430 5.36604 5.36903 5.38633 5.41729 5.43402 5.45884 5.47080 5.48936 5.60614 5.62660 5.63161 5.64314 5.65030 5.65194 5.67408 5.68781 5.73296 6.32180 6.33168 6.35925 6.39600 6.43734 6.44029 6.53109 6.60933 6.63773 14.54473 49.86627 49.87321 49.88036 49.90692 49.91289 49.91894 49.92943 49.93651 49.95329 66.82773 66.83635 66.84044 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 0.853984 -0.284581 -0.356676 -0.423005 -0.820917 0.515857 0.500196 0.307572 0.259345 0.274363 -0.792765 0.408581 -0.784421 0.420372 0.322897 0.378249 -0.574049 0.363478 -0.790532 0.431140 -0.554235 0.290932 -0.607375 0.323544 0.322020 -0.619275 0.367231 0.289137 -0.729857 0.314488 0.394303 -0.00000 -5.5095 1.9591 -0.2827 5.8543 -86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281 -4.3883 9.8660 -5.4777 -3.4870 7.4770 -8.0281 -44.0781 14.4063 -9.5754 -65.4136 7.7921 -31.2068 7.1875 -4.0761 11.3052 18.9557 -1780.9379 -1217.4734 -762.3989 -103.3142 112.6596 -22.8458 -62.5852 32.4239 -16.9338 -563.5714 -458.8743 -402.0485 -71.0789 -0.5935 -41.6376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-113 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9937466 RMSD=1.273e-09 Dipole=-0.0781783,2.247875,0.495929 Quadrupole=1.2217598,-3.4969859,2.2752261,-1.3095072,-6.4078649,7.8448283 PG=C01 [X(B1F3H18O9)] 0 0.8566050233 -1.8650284737 -0.4523396784 0 2.1490803273 -2.2368510437 -0.7054419726 0 -0.0864094855 -2.8668365654 -0.627554024 0 0.731726471 -1.3148522277 0.8609670019 0 0.51443527 -0.7504523788 -1.4505272016 0 -0.3402394239 -0.2153596565 -1.2827701146 0 1.2671490392 -0.1036230632 -1.5941209979 0 -2.9861083917 1.6467721094 1.7905020297 0 1.9107426417 0.2121689282 1.2698209744 0 -2.0221581176 -2.4957485634 -0.882175216 0 2.3455207058 1.1182966549 -1.5480041137 0 2.4855847851 1.1540982826 -0.5574848619 0 -1.5503860053 0.7423564203 -1.1828061373 0 -1.1341686839 1.5843499501 -1.4869191607 0 3.2030291193 0.9830954627 -1.9643518908 0 -1.851428805 0.9454599716 -0.2737463308 0 2.2651576261 1.0920046205 1.0708278906 0 1.5589178198 1.7205853084 1.3138178806 0 -2.1252137556 1.3286411989 1.500321259 0 -2.0569606337 0.3622887948 1.7841446719 0 -2.7715127523 -1.9364964673 -0.6299532617 0 -2.6962281884 -1.1503714362 -1.1876927738 0 0.0632255121 2.9098170674 -1.5122793499 0 0.9258502376 2.5362174717 -1.7528413097 0 0.1459674343 3.1365872666 -0.5703917588 0 -1.9300626015 -1.2222128486 1.9142795335 0 -2.3458516654 -1.573689894 1.0961782857 0 -0.9983541896 -1.4736764727 1.8328282184 0 0.1093537303 2.8733844826 1.3790905531 0 0.1375766024 3.5862244806 2.0251212464 0 -0.7203977287 2.3686463255 1.5459072521 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:.8566,-1.865,-.4523;2.1491,-2.2369,-.7054;-.0864,-2.8668,-.6276;.7317,-1.3149,.861;.5144,-.7505,-1.4505;-.3402,-.2154,-1.2828;1.2671,-.1036,-1.5941;-2.9861,1.6468,1.7905;1.9107,.2122,1.2698;-2.0222,-2.4957,-.8822;2.3455,1.1183,-1.548;2.4856,1.1541,-.5575;-1.5504,.7424,-1.1828;-1.1342,1.5843,-1.4869;3.203,.9831,-1.9644;-1.8514,.9455,-.2737;2.2652,1.092,1.0708;1.5589,1.7206,1.3138;-2.1252,1.3286,1.5003;-2.057,.3623,1.7841;-2.7715,-1.9365,-.63;-2.6962,-1.1504,-1.1877;.0632,2.9098,-1.5123;.9258,2.5362,-1.7528;.146,3.1366,-.5704;-1.9301,-1.2222,1.9143;-2.3459,-1.5737,1.0962;-.9984,-1.4737,1.8328;.1094,2.8734,1.3791;.1376,3.5862,2.0251;-.7204,2.3686,1.5459; 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 CONF2 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 1109.1939289770 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) -0.0359090302 0.000000 1.368505 0.000000 1.386938 2.323868 0.000000 1.429358 2.304910 2.300803 0.000000 1.534841 2.331651 2.348911 2.389303 0.000000 2.200786 3.258289 2.743003 2.636969 1.022221 0.000000 2.138869 2.473503 3.225170 2.789482 1.002789 1.641073 0.000000 5.668292 6.905246 5.884549 4.843300 5.338985 4.462416 5.710495 0.000000 2.896859 3.155340 4.131455 1.972063 3.205715 3.430076 2.952304 5.129166 0.000000 2.978228 4.183000 1.987375 3.466546 3.131036 2.861730 4.129004 5.023234 5.237520 0.000000 3.509641 3.464898 4.758445 3.785193 2.618129 3.010365 1.630368 6.312779 2.991695 5.708000 0.000000 3.432165 3.410816 4.773676 3.344210 2.882754 3.222846 2.034960 5.974546 2.134648 5.809178 1.001014 0.000000 3.622933 4.773846 3.934184 3.690143 2.561960 1.546502 2.970415 3.423423 4.275031 3.286072 3.931004 4.104829 0.000000 4.114820 5.098236 4.652888 4.171272 2.858412 1.977614 2.937188 3.764979 4.330587 4.219176 3.511293 3.761859 0.987256 0.000000 3.987944 3.614377 5.237310 4.401173 3.240022 3.802052 2.250702 7.269444 3.567101 6.369933 0.962780 1.588472 4.823248 4.404626 0.000000 3.906941 5.130062 4.215931 3.615145 3.139784 2.156229 3.545348 2.457734 4.132100 3.498750 4.389532 4.351290 0.978911 1.547395 5.329832 0.000000 3.612216 3.774902 4.907830 2.861540 3.580071 3.746561 3.086665 5.329305 0.969185 5.921762 2.620197 1.644338 4.445165 4.282510 3.178644 4.333087 0.000000 4.058224 4.481853 5.245995 3.178553 3.852087 3.754591 3.445138 4.570551 1.549528 5.951803 3.028452 2.163653 4.105829 3.887853 3.740774 3.840787 0.976183 0.000000 4.785776 5.987296 5.127047 3.944482 4.471899 3.649064 4.809894 0.962576 4.193875 4.506980 5.415164 5.052177 2.805945 3.157715 6.365024 1.835511 4.417672 3.709613 0.000000 4.295541 5.535734 4.486269 3.382578 4.279413 3.561850 4.762295 1.585324 4.003715 3.908817 5.572845 5.171548 3.033787 3.611764 6.488769 2.148778 4.440947 3.891112 1.009481 0.000000 3.633166 4.930329 2.841710 3.857716 3.588523 3.049520 4.538704 4.329488 5.490849 0.968458 6.029810 6.098697 2.995505 3.976386 6.782314 3.046163 6.118212 5.992088 3.951822 3.409233 0.000000 3.697851 4.988990 3.173509 3.996866 3.246133 2.536527 4.119372 4.096057 5.396302 1.535497 5.540389 5.706043 2.212554 3.163585 6.321085 2.437518 5.894448 5.710185 3.700943 3.395382 0.966816 0.000000 4.955005 5.611592 5.845927 4.891526 3.688492 3.159460 3.246067 4.669270 4.293100 5.828035 2.901671 3.140383 2.722165 1.786410 3.711468 3.009745 3.850375 3.411480 4.045386 4.674559 5.683396 4.919865 0.000000 4.589887 5.037412 5.611055 4.658371 3.326087 3.065147 2.666540 5.352552 3.937982 5.896566 2.016909 2.402478 3.110406 2.284829 2.764501 3.525835 3.442761 3.235804 4.620638 5.112083 5.910714 5.199017 0.970344 0.000000 5.053227 5.736248 6.008191 4.712453 4.002435 3.461131 3.578272 4.195625 3.879824 6.043276 3.141219 3.066633 2.997500 2.210930 3.990774 2.979703 3.371185 2.748042 3.565780 4.253641 5.852471 5.180459 0.972329 1.538456 0.000000 3.712090 4.952963 3.544681 2.864118 4.185696 3.709773 4.876708 3.059678 4.150249 3.074172 5.978796 5.590565 3.687225 4.480892 6.801161 3.080981 4.864862 4.603651 2.591583 1.594893 2.773330 3.195998 5.726096 5.977442 5.429791 0.000000 3.569106 4.887743 3.122268 3.097387 3.917227 3.395134 4.738415 3.356097 4.619311 2.206548 6.020587 5.789491 3.345236 4.256029 6.833306 2.909856 5.326160 5.113398 2.938629 2.074794 1.814482 2.349049 5.719225 5.975976 5.583308 0.982704 0.000000 2.969179 4.114802 2.970862 1.990708 3.686734 3.423949 4.330535 3.700021 3.409090 3.076370 5.415704 4.975603 3.782802 4.515606 6.173000 3.319279 4.220648 4.124599 3.038644 2.119855 3.069786 3.480065 5.615310 5.713041 5.323483 0.968478 1.538962 0.000000 5.134694 5.883899 6.084002 4.265809 4.615520 4.102192 4.363834 3.354955 3.215433 6.203568 4.080277 3.514647 3.722812 3.379640 4.931798 3.208338 2.813509 1.853225 2.719232 3.341046 5.955720 5.536269 2.891967 3.254127 1.967510 4.606470 5.087685 4.508862 0.000000 6.030835 6.738719 6.980605 5.072359 5.570361 5.061867 5.290541 3.684281 3.885724 7.078646 4.871643 4.254202 4.607342 4.237837 5.664731 4.026732 3.414441 2.450872 3.239185 3.907406 6.783264 6.386546 3.602257 3.999611 2.634185 5.235312 5.801299 5.189404 0.962441 0.000000 4.940033 5.874784 5.704047 4.018205 4.498023 3.850068 4.463433 2.390476 3.413139 5.590394 4.531613 4.022152 3.283226 3.159804 5.443799 2.572126 3.281624 2.380993 1.748484 2.422525 5.241726 4.874419 3.203036 3.690522 2.412269 3.807001 4.287933 3.863034 0.985432 1.564692 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:1.5488,-1.3345,-.2133;1.5761,-2.6754,-.4856;2.772,-.7827,.1371;.9894,-.603,-1.3065;.6138,-1.1474,.9894;.3172,-.1944,1.2104;-.2019,-1.7294,.9503;-.9208,3.7625,-.4399;-.8133,-1.1589,-1.8811;2.9402,.9449,1.105;-1.6669,-2.4009,.7033;-1.7857,-2.1463,-.2575;-.2889,1.149,1.6791;-1.1956,.8535,1.9344;-1.7443,-3.3584,.7684;-.448,1.8074,.9723;-1.7451,-1.3507,-1.696;-2.1747,-.4813,-1.5834;-.8289,2.8076,-.5188;.07,2.6319,-.9432;2.5884,1.8405,1.2143;1.838,1.7432,1.816;-2.7885,.0719,1.7265;-2.646,-.8786,1.5931;-3.0737,.4034,.8581;1.556,2.2044,-1.3339;2.0438,2.1899,-.4809;1.555,1.2795,-1.6214;-2.9035,1.1086,-.9708;-3.6282,1.4891,-1.477;-2.2053,1.801,-.9059; 0.5183408 0.4497789 0.3372170 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= 1.72D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99374656307 -1012.99374656 1 1.009872057160e+03 -4.619371231024e+03 1.487347407354e+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 7.4198 167.10 0.0120 0.000 60 62 0.30178 61 62 0.61703 -1012.72107228 2 Singlet-A 7.4886 165.56 0.0512 0.000 60 62 0.62605 61 62 -0.28657 61 64 -0.10521 3 Singlet-A 7.7288 160.42 0.0628 0.000 58 62 0.60083 59 62 0.33485 4 Singlet-A 7.7402 160.18 0.0426 0.000 58 62 -0.34153 59 62 0.58078 59 64 0.11576 5 Singlet-A 8.0662 153.71 0.0196 0.000 54 62 -0.10210 54 64 0.10140 56 62 0.64888 56 63 0.15473 57 62 0.10634 6 Singlet-A 8.1341 152.43 0.0273 0.000 56 62 -0.10128 57 62 0.66481 60 63 -0.12425 7 Singlet-A 8.2335 150.59 0.0422 0.000 54 62 0.58373 54 63 0.13030 56 62 0.10712 60 63 -0.20025 61 63 -0.20084 8 Singlet-A 8.2642 150.03 0.0256 0.000 54 62 0.25463 55 62 -0.19770 60 63 0.45222 61 63 0.39428 9 Singlet-A 8.3055 149.28 0.0371 0.000 54 62 0.10875 55 62 0.49388 55 63 -0.21955 61 63 0.23398 61 64 0.29375 10 Singlet-A 8.3137 149.13 0.0210 0.000 55 62 -0.33014 55 63 0.14490 60 63 -0.24587 61 62 -0.13407 61 64 0.49323 11 Singlet-A 8.3739 148.06 0.0080 0.000 60 63 -0.39912 61 63 0.46165 61 64 -0.25937 61 66 0.14275 12 Singlet-A 8.5385 145.21 0.0239 0.000 58 63 0.67524 59 63 0.10440 13 Singlet-A 8.6114 143.98 0.0066 0.000 57 62 0.10715 60 64 0.66182 61 64 0.12243 14 Singlet-A 8.6332 143.61 0.0209 0.000 59 62 -0.13534 59 63 0.60652 59 64 0.25608 15 Singlet-A 8.7101 142.35 0.0034 0.000 59 63 -0.25749 59 64 0.57489 61 64 -0.12789 61 65 0.11364 61 66 -0.13638 16 Singlet-A 8.9091 139.17 0.0054 0.000 51 62 0.12471 53 62 -0.11893 59 63 0.10064 59 64 -0.13265 59 65 -0.13472 60 65 -0.10795 61 65 0.60763 17 Singlet-A 8.9231 138.95 0.0191 0.000 52 62 0.34388 53 62 0.37233 55 62 -0.15433 55 63 -0.27692 57 63 0.29909 18 Singlet-A 8.9350 138.76 0.0047 0.000 51 62 0.15050 53 62 -0.13263 55 63 -0.16753 58 64 0.59858 61 65 -0.13521 19 Singlet-A 8.9646 138.30 0.0114 0.000 51 62 -0.27444 52 62 0.14899 53 62 0.19450 55 62 0.18425 55 63 0.38979 57 63 0.10122 58 64 0.32170 61 65 0.11545 20 Singlet-A 8.9901 137.91 0.0062 0.000 52 62 -0.25752 53 62 0.48292 57 63 -0.37891 PT6862.100S Fri Sep 30 00:46:06 2022 -24.66628 -24.65786 -24.64962 -19.19064 -19.16928 -19.16721 -19.16374 -19.15219 -19.14415 -19.13880 -19.13812 -19.13635 -6.88143 -1.21774 -1.17532 -1.17198 -1.09082 -1.06332 -1.05683 -1.05040 -1.04147 -1.03240 -1.03044 -1.02354 -1.01840 -0.61086 -0.60994 -0.58572 -0.58146 -0.57821 -0.56143 -0.55984 -0.55352 -0.54999 -0.54890 -0.53514 -0.51899 -0.50967 -0.47521 -0.45996 -0.45111 -0.44195 -0.44071 -0.43010 -0.42369 -0.41828 -0.41384 -0.40872 -0.40260 -0.39681 -0.38746 -0.38571 -0.38231 -0.36698 -0.36502 -0.36160 -0.35650 -0.34255 -0.33926 -0.33171 -0.32665 -0.02781 -0.00067 0.00972 0.02733 0.03056 0.04851 0.06175 0.06572 0.07507 0.08137 0.09604 0.10052 0.10547 0.11121 0.11886 0.12561 0.13035 0.13809 0.14387 0.14976 0.15415 0.16519 0.17183 0.17235 0.17686 0.17897 0.18531 0.19090 0.19355 0.19801 0.20541 0.20941 0.21554 0.21939 0.22264 0.22765 0.23066 0.23780 0.23996 0.24318 0.24422 0.24918 0.25379 0.25892 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1.68521 1.70452 1.71407 1.71717 1.73467 1.75456 1.77022 1.77817 1.79812 1.80490 1.82347 1.84450 1.95319 2.00102 2.00210 2.00784 2.02888 2.05708 2.06853 2.09261 2.13996 2.14460 2.17045 2.17920 2.18931 2.23600 2.23777 2.26646 2.28609 2.29127 2.31866 2.32833 2.36278 2.37139 2.40402 2.41781 2.42939 2.49433 2.54110 2.56394 2.59822 2.60307 2.62072 2.65284 2.65704 2.67254 2.68185 2.72042 2.75196 2.76661 2.79233 2.80232 2.82097 2.86913 2.89857 3.04674 3.06116 3.07251 3.08521 3.09462 3.10553 3.10738 3.11087 3.11786 3.13656 3.14839 3.15073 3.16038 3.17207 3.18120 3.20234 3.20626 3.26510 3.27404 3.28246 3.30917 3.31132 3.32016 3.32399 3.33332 3.34159 3.43336 3.62355 3.64109 3.67138 3.68680 3.69742 3.70805 3.71161 3.74976 3.76478 3.77473 3.79907 3.80370 3.80986 3.83248 3.83461 3.86403 3.87446 3.87865 3.88036 3.88578 3.89568 3.90888 3.91160 3.92009 3.95200 3.96656 3.98755 4.07195 4.24712 4.26256 4.38336 4.62610 4.64882 4.97757 4.98545 4.99361 5.00612 5.01384 5.01847 5.02952 5.04406 5.10095 5.35430 5.36604 5.36903 5.38633 5.41729 5.43402 5.45884 5.47080 5.48936 5.60614 5.62660 5.63161 5.64314 5.65030 5.65194 5.67408 5.68781 5.73296 6.32180 6.33168 6.35925 6.39600 6.43734 6.44029 6.53109 6.60933 6.63773 14.54473 49.86627 49.87321 49.88036 49.90692 49.91289 49.91894 49.92943 49.93651 49.95329 66.82773 66.83635 66.84044 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 0.853984 -0.284581 -0.356676 -0.423005 -0.820917 0.515857 0.500196 0.307572 0.259345 0.274363 -0.792765 0.408581 -0.784421 0.420372 0.322897 0.378249 -0.574049 0.363478 -0.790532 0.431140 -0.554235 0.290932 -0.607375 0.323544 0.322020 -0.619275 0.367231 0.289137 -0.729857 0.314488 0.394303 -0.00000 -5.5095 1.9591 -0.2827 5.8543 -86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281 -4.3883 9.8660 -5.4777 -3.4870 7.4770 -8.0281 -44.0781 14.4063 -9.5754 -65.4136 7.7921 -31.2068 7.1875 -4.0761 11.3052 18.9557 -1780.9379 -1217.4734 -762.3989 -103.3142 112.6596 -22.8458 -62.5852 32.4239 -16.9338 -563.5714 -458.8743 -402.0485 -71.0789 -0.5935 -41.6376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-113 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9937466 RMSD=1.273e-09 PG=C01 [X(B1F3H18O9)] 0 0.8566050233 -1.8650284737 -0.4523396784 0 2.1490803273 -2.2368510437 -0.7054419726 0 -0.0864094855 -2.8668365654 -0.627554024 0 0.731726471 -1.3148522277 0.8609670019 0 0.51443527 -0.7504523788 -1.4505272016 0 -0.3402394239 -0.2153596565 -1.2827701146 0 1.2671490392 -0.1036230632 -1.5941209979 0 -2.9861083917 1.6467721094 1.7905020297 0 1.9107426417 0.2121689282 1.2698209744 0 -2.0221581176 -2.4957485634 -0.882175216 0 2.3455207058 1.1182966549 -1.5480041137 0 2.4855847851 1.1540982826 -0.5574848619 0 -1.5503860053 0.7423564203 -1.1828061373 0 -1.1341686839 1.5843499501 -1.4869191607 0 3.2030291193 0.9830954627 -1.9643518908 0 -1.851428805 0.9454599716 -0.2737463308 0 2.2651576261 1.0920046205 1.0708278906 0 1.5589178198 1.7205853084 1.3138178806 0 -2.1252137556 1.3286411989 1.500321259 0 -2.0569606337 0.3622887948 1.7841446719 0 -2.7715127523 -1.9364964673 -0.6299532617 0 -2.6962281884 -1.1503714362 -1.1876927738 0 0.0632255121 2.9098170674 -1.5122793499 0 0.9258502376 2.5362174717 -1.7528413097 0 0.1459674343 3.1365872666 -0.5703917588 0 -1.9300626015 -1.2222128486 1.9142795335 0 -2.3458516654 -1.573689894 1.0961782857 0 -0.9983541896 -1.4736764727 1.8328282184 0 0.1093537303 2.8733844826 1.3790905531 0 0.1375766024 3.5862244806 2.0251212464 0 -0.7203977287 2.3686463255 1.5459072521 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:.8566,-1.865,-.4523;2.1491,-2.2369,-.7054;-.0864,-2.8668,-.6276;.7317,-1.3149,.861;.5144,-.7505,-1.4505;-.3402,-.2154,-1.2828;1.2671,-.1036,-1.5941;-2.9861,1.6468,1.7905;1.9107,.2122,1.2698;-2.0222,-2.4957,-.8822;2.3455,1.1183,-1.548;2.4856,1.1541,-.5575;-1.5504,.7424,-1.1828;-1.1342,1.5843,-1.4869;3.203,.9831,-1.9644;-1.8514,.9455,-.2737;2.2652,1.092,1.0708;1.5589,1.7206,1.3138;-2.1252,1.3286,1.5003;-2.057,.3623,1.7841;-2.7715,-1.9365,-.63;-2.6962,-1.1504,-1.1877;.0632,2.9098,-1.5123;.9258,2.5362,-1.7528;.146,3.1366,-.5704;-1.9301,-1.2222,1.9143;-2.3459,-1.5737,1.0962;-.9984,-1.4737,1.8328;.1094,2.8734,1.3791;.1376,3.5862,2.0251;-.7204,2.3686,1.5459; 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 CONF2 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 1109.1939289770 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) -0.0359090302 0.000000 1.368505 0.000000 1.386938 2.323868 0.000000 1.429358 2.304910 2.300803 0.000000 1.534841 2.331651 2.348911 2.389303 0.000000 2.200786 3.258289 2.743003 2.636969 1.022221 0.000000 2.138869 2.473503 3.225170 2.789482 1.002789 1.641073 0.000000 5.668292 6.905246 5.884549 4.843300 5.338985 4.462416 5.710495 0.000000 2.896859 3.155340 4.131455 1.972063 3.205715 3.430076 2.952304 5.129166 0.000000 2.978228 4.183000 1.987375 3.466546 3.131036 2.861730 4.129004 5.023234 5.237520 0.000000 3.509641 3.464898 4.758445 3.785193 2.618129 3.010365 1.630368 6.312779 2.991695 5.708000 0.000000 3.432165 3.410816 4.773676 3.344210 2.882754 3.222846 2.034960 5.974546 2.134648 5.809178 1.001014 0.000000 3.622933 4.773846 3.934184 3.690143 2.561960 1.546502 2.970415 3.423423 4.275031 3.286072 3.931004 4.104829 0.000000 4.114820 5.098236 4.652888 4.171272 2.858412 1.977614 2.937188 3.764979 4.330587 4.219176 3.511293 3.761859 0.987256 0.000000 3.987944 3.614377 5.237310 4.401173 3.240022 3.802052 2.250702 7.269444 3.567101 6.369933 0.962780 1.588472 4.823248 4.404626 0.000000 3.906941 5.130062 4.215931 3.615145 3.139784 2.156229 3.545348 2.457734 4.132100 3.498750 4.389532 4.351290 0.978911 1.547395 5.329832 0.000000 3.612216 3.774902 4.907830 2.861540 3.580071 3.746561 3.086665 5.329305 0.969185 5.921762 2.620197 1.644338 4.445165 4.282510 3.178644 4.333087 0.000000 4.058224 4.481853 5.245995 3.178553 3.852087 3.754591 3.445138 4.570551 1.549528 5.951803 3.028452 2.163653 4.105829 3.887853 3.740774 3.840787 0.976183 0.000000 4.785776 5.987296 5.127047 3.944482 4.471899 3.649064 4.809894 0.962576 4.193875 4.506980 5.415164 5.052177 2.805945 3.157715 6.365024 1.835511 4.417672 3.709613 0.000000 4.295541 5.535734 4.486269 3.382578 4.279413 3.561850 4.762295 1.585324 4.003715 3.908817 5.572845 5.171548 3.033787 3.611764 6.488769 2.148778 4.440947 3.891112 1.009481 0.000000 3.633166 4.930329 2.841710 3.857716 3.588523 3.049520 4.538704 4.329488 5.490849 0.968458 6.029810 6.098697 2.995505 3.976386 6.782314 3.046163 6.118212 5.992088 3.951822 3.409233 0.000000 3.697851 4.988990 3.173509 3.996866 3.246133 2.536527 4.119372 4.096057 5.396302 1.535497 5.540389 5.706043 2.212554 3.163585 6.321085 2.437518 5.894448 5.710185 3.700943 3.395382 0.966816 0.000000 4.955005 5.611592 5.845927 4.891526 3.688492 3.159460 3.246067 4.669270 4.293100 5.828035 2.901671 3.140383 2.722165 1.786410 3.711468 3.009745 3.850375 3.411480 4.045386 4.674559 5.683396 4.919865 0.000000 4.589887 5.037412 5.611055 4.658371 3.326087 3.065147 2.666540 5.352552 3.937982 5.896566 2.016909 2.402478 3.110406 2.284829 2.764501 3.525835 3.442761 3.235804 4.620638 5.112083 5.910714 5.199017 0.970344 0.000000 5.053227 5.736248 6.008191 4.712453 4.002435 3.461131 3.578272 4.195625 3.879824 6.043276 3.141219 3.066633 2.997500 2.210930 3.990774 2.979703 3.371185 2.748042 3.565780 4.253641 5.852471 5.180459 0.972329 1.538456 0.000000 3.712090 4.952963 3.544681 2.864118 4.185696 3.709773 4.876708 3.059678 4.150249 3.074172 5.978796 5.590565 3.687225 4.480892 6.801161 3.080981 4.864862 4.603651 2.591583 1.594893 2.773330 3.195998 5.726096 5.977442 5.429791 0.000000 3.569106 4.887743 3.122268 3.097387 3.917227 3.395134 4.738415 3.356097 4.619311 2.206548 6.020587 5.789491 3.345236 4.256029 6.833306 2.909856 5.326160 5.113398 2.938629 2.074794 1.814482 2.349049 5.719225 5.975976 5.583308 0.982704 0.000000 2.969179 4.114802 2.970862 1.990708 3.686734 3.423949 4.330535 3.700021 3.409090 3.076370 5.415704 4.975603 3.782802 4.515606 6.173000 3.319279 4.220648 4.124599 3.038644 2.119855 3.069786 3.480065 5.615310 5.713041 5.323483 0.968478 1.538962 0.000000 5.134694 5.883899 6.084002 4.265809 4.615520 4.102192 4.363834 3.354955 3.215433 6.203568 4.080277 3.514647 3.722812 3.379640 4.931798 3.208338 2.813509 1.853225 2.719232 3.341046 5.955720 5.536269 2.891967 3.254127 1.967510 4.606470 5.087685 4.508862 0.000000 6.030835 6.738719 6.980605 5.072359 5.570361 5.061867 5.290541 3.684281 3.885724 7.078646 4.871643 4.254202 4.607342 4.237837 5.664731 4.026732 3.414441 2.450872 3.239185 3.907406 6.783264 6.386546 3.602257 3.999611 2.634185 5.235312 5.801299 5.189404 0.962441 0.000000 4.940033 5.874784 5.704047 4.018205 4.498023 3.850068 4.463433 2.390476 3.413139 5.590394 4.531613 4.022152 3.283226 3.159804 5.443799 2.572126 3.281624 2.380993 1.748484 2.422525 5.241726 4.874419 3.203036 3.690522 2.412269 3.807001 4.287933 3.863034 0.985432 1.564692 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:1.5488,-1.3345,-.2133;1.5761,-2.6754,-.4856;2.772,-.7827,.1371;.9894,-.603,-1.3065;.6138,-1.1474,.9894;.3172,-.1944,1.2104;-.2019,-1.7294,.9503;-.9208,3.7625,-.4399;-.8133,-1.1589,-1.8811;2.9402,.9449,1.105;-1.6669,-2.4009,.7033;-1.7857,-2.1463,-.2575;-.2889,1.149,1.6791;-1.1956,.8535,1.9344;-1.7443,-3.3584,.7684;-.448,1.8074,.9723;-1.7451,-1.3507,-1.696;-2.1747,-.4813,-1.5834;-.8289,2.8076,-.5188;.07,2.6319,-.9432;2.5884,1.8405,1.2143;1.838,1.7432,1.816;-2.7885,.0719,1.7265;-2.646,-.8786,1.5931;-3.0737,.4034,.8581;1.556,2.2044,-1.3339;2.0438,2.1899,-.4809;1.555,1.2795,-1.6214;-2.9035,1.1086,-.9708;-3.6282,1.4891,-1.477;-2.2053,1.801,-.9059; 0.5183408 0.4497789 0.3372170 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= 3.29D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00096786939 -1013.04405171967 -0.043083850273 -1013.04427889188 -0.000227172210 -1013.04459299954 -0.000314107660 -1013.04461266306 -0.000019663521 -1013.04461388324 -0.000001220182 -1013.04461396264 -0.000000079405 -1013.04461397557 -0.000000012925 -1013.04461397566 -0.000000000087 -1013.04461397578 -0.000000000124 -1013.04461398 10 1.009727617644e+03 -4.619680116323e+03 1.487749864756e+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. PT3283.800S Fri Sep 30 00:52:57 2022 -24.66202 -24.65434 -24.64619 -19.18599 -19.16706 -19.16459 -19.16134 -19.14974 -19.14250 -19.13765 -19.13749 -19.13503 -6.86896 -1.21193 -1.17030 -1.16683 -1.08585 -1.06026 -1.05348 -1.04723 -1.03829 -1.02961 -1.02743 -1.02101 -1.01564 -0.60591 -0.60431 -0.58257 -0.57780 -0.57494 -0.55798 -0.55663 -0.55013 -0.54700 -0.54659 -0.53133 -0.51442 -0.50517 -0.47314 -0.45760 -0.44884 -0.43975 -0.43786 -0.42759 -0.42204 -0.41687 -0.41230 -0.40705 -0.40058 -0.39511 -0.38615 -0.38339 -0.37999 -0.36519 -0.36295 -0.35986 -0.35457 -0.34137 -0.33820 -0.33131 -0.32614 -0.02724 -0.00055 0.00974 0.02705 0.03024 0.04811 0.06100 0.06498 0.07439 0.08133 0.09572 0.10043 0.10498 0.11102 0.11783 0.12405 0.12894 0.13691 0.14246 0.14846 0.15259 0.16316 0.16749 0.17025 0.17476 0.17688 0.18293 0.18693 0.18812 0.19337 0.19971 0.20504 0.21193 0.21762 0.21806 0.22517 0.22871 0.23237 0.23678 0.23857 0.24168 0.24534 0.25036 0.25453 0.25591 0.26485 0.26691 0.27017 0.27331 0.27815 0.28818 0.29024 0.29558 0.30441 0.31153 0.31589 0.32796 0.34312 0.34815 0.36085 0.37012 0.37388 0.38675 0.39339 0.40532 0.41003 0.41401 0.42635 0.42780 0.44010 0.44744 0.45362 0.46060 0.46750 0.48229 0.48584 0.49299 0.49575 0.49889 0.50657 0.51338 0.52168 0.52389 0.53668 0.54447 0.54869 0.55491 0.55777 0.56528 0.57823 0.58340 0.59310 0.59919 0.60886 0.61243 0.62846 0.63278 0.64225 0.64410 0.65839 0.66642 0.67337 0.67940 0.68458 0.69708 0.70307 0.71447 0.72668 0.73501 0.74120 0.74715 0.77041 0.77892 0.78245 0.80507 0.80717 0.82004 0.82328 0.82998 0.83452 0.83903 0.85208 0.85764 0.86212 0.86992 0.87493 0.88498 0.89672 0.90308 0.91201 0.91438 0.92106 0.92808 0.93300 0.94224 0.95468 0.96306 0.96701 0.97201 0.98189 0.98767 0.99720 0.99942 1.00326 1.01269 1.01551 1.02038 1.02390 1.03245 1.04283 1.04631 1.05420 1.06505 1.07154 1.07826 1.08486 1.09204 1.09833 1.10331 1.11220 1.12001 1.12320 1.13588 1.14267 1.14972 1.15518 1.17088 1.17432 1.18908 1.19673 1.20829 1.21757 1.22279 1.22290 1.22975 1.24760 1.25196 1.25817 1.27037 1.27522 1.27859 1.29250 1.29500 1.31199 1.31472 1.32028 1.32414 1.33370 1.34654 1.35109 1.35927 1.36678 1.37869 1.38168 1.38995 1.39966 1.40414 1.40602 1.41571 1.42137 1.43021 1.44216 1.44944 1.45606 1.45801 1.47620 1.48648 1.49039 1.49674 1.51047 1.51280 1.51486 1.52326 1.53188 1.54024 1.55811 1.57202 1.58119 1.58509 1.59275 1.60574 1.62082 1.64012 1.64679 1.65998 1.66885 1.68685 1.69716 1.69789 1.73116 1.74686 1.75675 1.77301 1.78067 1.80189 1.81849 1.82380 1.85185 1.87517 1.88591 1.89791 1.91069 1.94495 1.95518 1.97451 1.98026 1.99102 2.01384 2.02068 2.04536 2.06112 2.07611 2.09627 2.10928 2.11496 2.14656 2.14929 2.16100 2.16697 2.19164 2.20625 2.21897 2.27170 2.28158 2.31494 2.32511 2.35308 2.40225 2.52142 2.56023 2.59025 2.63570 2.67543 2.68822 2.70389 2.71830 2.72820 2.74846 2.77139 2.77409 2.79567 2.79858 2.81197 2.83353 2.84753 2.89340 2.90232 2.92163 2.94250 2.97314 2.98166 3.02124 3.04271 3.06914 3.14357 3.14425 3.15423 3.16186 3.18719 3.21011 3.21714 3.23509 3.24713 3.28268 3.29109 3.30472 3.31073 3.32171 3.33951 3.34464 3.35327 3.35663 3.36521 3.37758 3.38567 3.40022 3.40493 3.40707 3.41895 3.42429 3.43786 3.44047 3.44566 3.46039 3.47884 3.48532 3.49315 3.50165 3.50937 3.52634 3.52983 3.54168 3.54909 3.55609 3.57313 3.59183 3.61035 3.62184 3.64117 3.68577 3.75763 3.78281 3.80222 3.81625 3.83173 3.84033 3.89247 3.92701 3.95708 3.99355 4.01494 4.02182 4.04464 4.08649 4.12596 4.13063 4.13925 4.14720 4.16273 4.17370 4.18662 4.19937 4.22377 4.23020 4.24433 4.26017 4.27072 4.28245 4.29375 4.31609 4.32600 4.33973 4.34643 4.36125 4.37034 4.38258 4.40638 4.61090 4.61481 4.62465 4.63051 4.64268 4.66005 4.66984 4.67690 4.68021 4.69321 4.70844 4.71599 4.72336 4.73428 4.75546 4.76475 4.78096 4.78284 4.80066 4.80612 4.82431 4.83294 4.84841 4.85386 4.86917 4.88859 4.90204 4.91373 4.95487 4.96491 4.97538 4.98209 5.03461 5.03661 5.04549 5.05759 5.07008 5.07760 5.08439 5.10475 5.11717 5.11813 5.14789 5.15713 5.17102 5.18849 5.19474 5.21459 5.22235 5.23936 5.24033 5.25589 5.25989 5.26351 5.27194 5.27460 5.28601 5.29370 5.30489 5.32257 5.32591 5.33881 5.34305 5.35240 5.35555 5.36820 5.37323 5.37789 5.39238 5.41407 5.42152 5.42430 5.43025 5.44533 5.45136 5.46641 5.47663 5.50454 5.51566 5.52850 5.53768 5.54227 5.55726 5.55997 5.56908 5.58420 5.58677 5.59473 5.61120 5.61811 5.63163 5.64737 5.64914 5.67463 5.68973 5.70888 5.73083 5.73958 5.74635 5.75570 5.76025 5.77787 5.79159 5.80143 5.82748 5.84910 5.87901 5.88817 5.95057 6.08188 6.42760 6.45386 6.51059 6.52409 6.57054 6.60171 6.64145 6.64957 6.65051 6.65939 6.66973 6.71839 6.73513 6.75407 6.78046 6.79917 6.86607 6.86970 6.89668 6.90984 6.92760 6.93607 6.95376 6.97004 6.98771 6.99719 7.00654 7.01158 7.01987 7.02618 7.03891 7.05593 7.06463 7.09231 7.09776 7.11452 7.13378 7.14279 7.18288 7.23732 7.32053 7.36232 7.44923 7.46270 7.48986 7.63378 7.99711 8.03179 14.34455 14.34876 14.35315 14.36697 14.37145 14.37927 14.38158 14.38647 14.39438 14.39916 14.40437 14.40755 14.41186 14.42422 14.42505 14.42811 14.43586 14.44430 14.44658 14.45075 14.46575 14.47022 14.47385 14.48210 14.49552 14.52026 14.59896 14.63889 14.65079 14.65692 14.66573 14.67503 14.67580 14.68145 14.68740 14.77406 14.96416 14.99992 15.00404 15.02659 15.06196 15.06323 15.06931 15.07620 15.10039 16.02735 19.33897 19.35012 19.36068 19.37465 19.38607 19.39004 19.40155 19.42084 19.45571 19.48698 19.48910 19.56232 19.58815 19.61068 19.62106 49.98113 50.00830 50.02218 50.02570 50.04058 50.05451 50.06667 50.07315 50.08710 66.98869 67.06987 67.08851 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 1.030359 -0.326252 -0.372943 -0.422284 -1.003631 0.664594 0.484863 0.249588 0.273063 0.266822 -0.768682 0.483378 -0.790123 0.371272 0.270552 0.392145 -0.643522 0.375735 -0.802976 0.518691 -0.511050 0.249064 -0.565393 0.280374 0.298100 -0.664671 0.376039 0.283433 -0.699079 0.272086 0.430449 -0.00000 -5.4022 2.0100 -0.2086 5.7678 -85.4769 -71.6594 -86.5032 -2.9365 7.0396 -7.7197 -4.2637 9.5538 -5.2900 -2.9365 7.0396 -7.7197 -42.7797 15.2390 -8.7933 -62.6593 8.4334 -30.1325 6.1271 -3.9997 10.9555 18.0563 -1768.8564 -1214.7595 -755.5924 -99.0449 109.2862 -17.0935 -61.3537 27.7804 -15.6125 -557.2193 -452.7798 -397.2766 -67.5414 -0.3143 -39.0397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-113 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.044614 RMSD=2.764e-09 Dipole=-0.1176216,2.2159611,0.4744428 Quadrupole=1.3372352,-3.4965376,2.1593024,-1.0614325,-6.2312386,7.3342542 PG=C01[X(B1F3H18O9)] 0 0.8566050233 -1.8650284737 -0.4523396784 0 2.1490803273 -2.2368510437 -0.7054419726 0 -0.0864094855 -2.8668365654 -0.627554024 0 0.731726471 -1.3148522277 0.8609670019 0 0.51443527 -0.7504523788 -1.4505272016 0 -0.3402394239 -0.2153596565 -1.2827701146 0 1.2671490392 -0.1036230632 -1.5941209979 0 -2.9861083917 1.6467721094 1.7905020297 0 1.9107426417 0.2121689282 1.2698209744 0 -2.0221581176 -2.4957485634 -0.882175216 0 2.3455207058 1.1182966549 -1.5480041137 0 2.4855847851 1.1540982826 -0.5574848619 0 -1.5503860053 0.7423564203 -1.1828061373 0 -1.1341686839 1.5843499501 -1.4869191607 0 3.2030291193 0.9830954627 -1.9643518908 0 -1.851428805 0.9454599716 -0.2737463308 0 2.2651576261 1.0920046205 1.0708278906 0 1.5589178198 1.7205853084 1.3138178806 0 -2.1252137556 1.3286411989 1.500321259 0 -2.0569606337 0.3622887948 1.7841446719 0 -2.7715127523 -1.9364964673 -0.6299532617 0 -2.6962281884 -1.1503714362 -1.1876927738 0 0.0632255121 2.9098170674 -1.5122793499 0 0.9258502376 2.5362174717 -1.7528413097 0 0.1459674343 3.1365872666 -0.5703917588 0 -1.9300626015 -1.2222128486 1.9142795335 0 -2.3458516654 -1.573689894 1.0961782857 0 -0.9983541896 -1.4736764727 1.8328282184 0 0.1093537303 2.8733844826 1.3790905531 0 0.1375766024 3.5862244806 2.0251212464 0 -0.7203977287 2.3686463255 1.5459072521