Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 6Agua-BF3 CONF65 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0492,2.9484,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9603,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2946,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.3861;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212277/Gau-21075.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212277/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF65/ #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 6Agua-BF3 CONF65 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.4015 1.3927 1.3758 1.5117 1.0384 1.0176 1.4513 1.5337 0.9594 0.9611 1.7013 0.9865 0.9602 0.9865 0.9994 0.9601 1.6019 1.7147 0.9662 0.9671 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 109.3158 110.861 109.3754 112.3767 107.4645 107.3369 117.6253 115.711 112.1953 111.443 102.5775 105.9313 111.5528 110.5815 106.0586 164.5366 105.4787 103.2223 105.4029 113.0033 105.3436 99.2953 111.6279 106.2265 115.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 5 5 17 13 6 7 10 14 6 7 10 14 13 11 21 21 13 11 21 21 9 20 5 1 9 20 5 1 -1 -1 -1 -1 -2 -2 -2 -2 180.5402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5705 175.1424 177.3045 180.6028 179.9239 180.9556 182.6789 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 20 -79.492 56.9951 161.9389 -61.5741 40.8545 177.3415 -56.315 55.3582 84.0685 -164.2583 26.8177 -90.9737 -111.5049 130.7037 -12.8383 109.1001 106.3342 -131.7275 111.1479 -73.0293 160.9741 35.1326 -90.864 -17.3443 99.6057 102.2388 -8.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 666.4052587021 22 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= 292 RedAO= T EigKep= 2.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 38 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00084 0.00135 0.00278 0.00486 0.00563 0.00754 0.01002 0.01840 0.02024 0.02079 0.02222 0.02499 0.03171 0.03593 0.03776 0.04050 0.04362 0.05065 0.05464 0.06081 0.06704 0.07360 0.07970 0.09226 0.09629 0.10344 0.10649 0.11937 0.12184 0.12571 0.13073 0.13421 0.14155 0.15493 0.16224 0.18181 0.20725 0.23280 0.23747 0.25487 0.30376 0.38993 0.39859 0.41163 0.42763 0.47157 0.48943 0.49767 0.51153 0.51711 0.54292 0.55210 0.55440 0.55516 0.55883 0.56027 0.60451 1.38668 2.89051 -4.77093760e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66715 2.64465 2.61272 2.87289 1.92947 1.91173 2.88473 2.98175 1.81722 1.82346 3.24926 1.86758 1.81874 1.86394 1.87692 1.81827 3.14461 3.27403 1.83545 1.83825 1.81592 1.91757 1.93600 1.89202 1.97074 1.86868 1.87553 2.01573 1.98932 1.94221 2.02996 1.83964 1.85768 2.00156 2.00662 1.85805 2.84367 1.88534 1.79415 1.85736 2.17330 1.85921 1.76592 1.93388 1.87242 2.18308 3.16830 3.01779 2.96937 3.05521 3.12417 3.12989 3.10115 3.20438 -1.29047 0.99075 2.92485 -1.07711 0.80304 3.08427 -1.32778 0.70293 1.00557 3.03628 0.44045 -1.73279 -1.85986 2.25010 -0.23135 2.05156 1.96977 -2.03051 2.08040 -1.14827 2.71668 0.73766 -1.68058 -0.25687 1.90901 2.17066 0.09025 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -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 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00002 -0.00000 0.00001 -0.00002 -0.00009 0.00010 0.00000 0.00000 -0.00014 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00012 0.00030 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00014 0.00002 0.00012 0.00003 -0.00002 0.00001 0.00016 -0.00002 0.00001 0.00018 0.00027 0.00001 -0.00031 -0.00035 -0.00002 -0.00007 -0.00006 0.00001 0.00015 -0.00017 0.00000 0.00003 -0.00010 0.00004 -0.00003 0.00010 0.00016 -0.00006 -0.00000 -0.00008 -0.00002 -0.00006 0.00000 -0.00084 -0.00081 -0.00091 -0.00088 0.00083 0.00074 0.00081 0.00073 -0.00103 -0.00092 -0.00102 -0.00091 -0.00030 0.00039 0.00028 0.00039 0.00027 0.00175 0.00178 -0.00159 -0.00129 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00006 -0.00008 0.00023 -0.00000 -0.00000 0.00013 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00010 0.00006 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00007 0.00014 0.00003 -0.00009 -0.00008 0.00001 -0.00012 -0.00002 -0.00001 -0.00008 -0.00003 -0.00000 -0.00002 -0.00014 -0.00001 0.00010 0.00011 0.00001 -0.00010 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 0.00009 -0.00019 -0.00011 0.00015 -0.00015 0.00011 -0.00013 0.00013 0.00024 0.00015 0.00053 0.00043 -0.00021 -0.00008 -0.00051 -0.00038 0.00009 0.00009 0.00004 0.00004 -0.00001 0.00003 0.00009 0.00001 0.00008 0.00029 0.00014 -0.00051 -0.00050 -0.00005 0.00002 0.00004 -0.00005 0.00002 -0.00008 -0.00017 0.00033 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 0.00002 0.00036 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00003 -0.00005 -0.00007 0.00016 0.00015 -0.00006 -0.00010 0.00002 0.00004 -0.00004 0.00000 0.00011 0.00025 0.00001 -0.00033 -0.00049 -0.00003 0.00003 0.00005 0.00003 0.00005 -0.00016 -0.00000 0.00003 -0.00008 0.00003 -0.00001 0.00020 -0.00003 -0.00018 0.00014 -0.00022 0.00010 -0.00019 0.00013 -0.00060 -0.00066 -0.00039 -0.00045 0.00061 0.00066 0.00030 0.00035 -0.00094 -0.00083 -0.00098 -0.00086 -0.00031 0.00042 0.00037 0.00040 0.00035 0.00204 0.00192 -0.00210 -0.00179 2.66710 2.64467 2.61276 2.87284 1.92950 1.91165 2.88456 2.98208 1.81722 1.82346 3.24926 1.86758 1.81874 1.86390 1.87691 1.81827 3.14463 3.27439 1.83545 1.83824 1.81591 1.91758 1.93600 1.89206 1.97072 1.86871 1.87549 2.01566 1.98948 1.94236 2.02989 1.83954 1.85770 2.00160 2.00658 1.85805 2.84377 1.88559 1.79416 1.85702 2.17281 1.85918 1.76595 1.93394 1.87245 2.18313 3.16814 3.01778 2.96940 3.05513 3.12419 3.12988 3.10135 3.20435 -1.29065 0.99089 2.92463 -1.07702 0.80285 3.08440 -1.32838 0.70227 1.00519 3.03583 0.44106 -1.73213 -1.85955 2.25045 -0.23230 2.05073 1.96879 -2.03137 2.08009 -1.14784 2.71705 0.73806 -1.68023 -0.25483 1.91094 2.16856 0.08846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.001554 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.383023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.4114 1.3995 1.3826 1.5203 1.021 1.0116 1.5265 1.5779 0.9616 0.9649 1.7194 0.9883 0.9624 0.9864 0.9932 0.9622 1.6641 1.7325 0.9713 0.9728 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 109.8687 110.9247 108.405 112.9152 107.0676 107.4602 115.4926 113.9798 111.2807 116.3079 105.4039 106.4374 114.6808 114.9709 106.4585 162.9301 108.022 102.7971 106.4187 124.5208 106.5248 101.1798 110.8034 107.2818 125.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 5 5 17 13 5 5 17 6 7 10 14 6 7 10 13 11 21 21 13 11 21 9 20 5 1 9 20 5 -1 -1 -1 -1 -2 -2 -2 181.53 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9064 170.1324 175.0508 179.0016 179.3292 177.683 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 -73.9386 56.7659 167.5815 -61.7141 46.0109 176.7154 -76.0762 40.2747 57.615 173.9659 25.2357 -99.2813 -106.5619 128.921 -13.2555 117.5455 112.8595 -116.3395 119.1983 -65.7909 155.6545 42.2646 -96.29 -14.7177 109.3784 124.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205592872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0493,2.9483,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9602,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2945,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.386;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; 0.000000 1.401542 0.000000 1.392716 2.279317 0.000000 1.375764 2.286987 2.300270 0.000000 1.511665 2.378068 2.342748 2.327511 0.000000 2.195230 2.862374 3.278549 2.553094 1.038376 0.000000 2.157611 2.667449 2.658579 3.248836 1.017584 1.706464 0.000000 4.251076 4.958501 3.262384 5.302827 4.027669 4.978251 3.568579 0.000000 3.406828 3.125405 4.461070 2.610159 4.347543 4.193491 5.124881 7.626783 0.000000 3.880217 3.553251 5.241161 3.405489 4.082381 3.484192 4.735194 7.958510 2.165832 0.000000 3.423726 3.596739 3.527098 4.672259 2.546119 3.151570 1.533676 3.192468 6.423378 5.982685 0.000000 3.676642 3.471671 3.861114 4.976368 3.039548 3.585146 2.085865 3.795947 6.400731 5.933718 0.960189 0.000000 3.465108 3.929655 4.661386 3.419976 2.489651 1.451336 3.025054 6.348277 4.412988 3.087685 4.286440 4.643487 0.000000 3.629518 3.830032 4.958487 3.418543 3.008296 2.042284 3.595763 7.011724 3.777678 2.168944 4.863582 5.062837 0.999423 0.000000 3.491066 3.788357 3.196107 4.781011 2.880880 3.693347 1.996048 2.268626 6.722175 6.571369 0.986474 1.554052 4.971327 5.563414 0.000000 3.885954 4.572128 4.992945 3.580632 2.963025 2.001972 3.618693 6.650634 4.695541 3.523225 4.935937 5.407958 0.960111 1.565734 5.533500 0.000000 3.515251 2.909535 4.671967 3.043135 4.316999 4.109090 4.964924 7.708763 0.961110 1.701275 6.151581 6.011076 4.264594 3.539325 6.545684 4.715261 0.000000 2.808965 1.990850 3.919140 2.677453 3.700774 3.672907 4.247426 6.885964 1.510642 2.168183 5.342786 5.161673 4.116702 3.548291 5.692636 4.679024 0.966182 0.000000 3.797439 4.278187 2.862981 4.988914 3.703570 4.692848 3.159531 0.959424 7.123628 7.455993 2.678457 3.102918 6.101115 6.671393 1.714747 6.524088 7.124084 6.252328 0.000000 3.035243 3.588344 1.950422 4.170426 3.247864 4.281935 2.933150 1.531895 6.302044 6.822719 2.906213 3.297064 5.729072 6.218249 2.100296 6.126809 6.371172 5.517960 0.967054 0.000000 4.322549 4.145508 5.711907 3.897038 4.182365 3.387125 4.793179 8.182119 3.084434 0.986508 6.020587 6.029944 2.600051 1.601931 6.702160 2.997425 2.685453 3.061405 7.734704 7.181282 0.000000 4.969676 4.585081 6.358697 4.709502 4.771977 3.984322 5.236510 8.716855 3.702614 1.555686 6.301992 6.194986 3.156409 2.196924 7.057464 3.668550 3.107813 3.460487 8.210451 7.714387 0.958414 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3502,-.7578,-.3391;-.0133,-1.051,.9823;1.575,-1.3567,-.6236;-.6374,-1.143,-1.216;.5295,.7356,-.4903;-.3256,1.3147,-.5987;1.2074,1.1645,.1357;4.4976,.089,-.732;-2.7976,-2.0277,-.0482;-3.3695,-.0034,.4677;2.3495,1.6603,1.0312;2.1877,1.4517,1.9544;-1.5127,2.1324,-.767;-2.3141,1.7069,-.348;3.1042,1.0891,.7528;-1.7228,2.2349,-1.6982;-2.8665,-1.593,.8062;-1.9461,-1.5161,1.0899;4.0754,-.1603,.0927;3.3797,-.7849,-.1545;-3.5787,.9395,.267;-3.9426,1.3104,1.0723; 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0.000000 1.411396 0.000000 1.399486 2.300701 0.000000 1.382594 2.301618 2.318819 0.000000 1.520269 2.378695 2.349186 2.341819 0.000000 2.165613 2.783084 3.265982 2.557139 1.021032 0.000000 2.141202 2.634635 2.637796 3.245448 1.011643 1.678005 0.000000 4.365262 4.772950 3.275584 5.535295 4.442070 5.431876 3.921555 0.000000 3.240731 2.999604 4.313907 2.432570 4.188937 4.006883 4.952369 7.449327 0.000000 3.976380 3.531758 5.339570 3.567514 4.205851 3.586124 4.801713 8.124527 2.216793 0.000000 3.430203 3.559288 3.515570 4.698431 2.584756 3.162863 1.577876 3.367729 6.272497 6.015773 0.000000 3.858399 3.630737 4.082206 5.142712 3.147748 3.575194 2.182212 3.917790 6.393303 5.953335 0.962436 0.000000 3.499198 3.852551 4.728539 3.496904 2.547256 1.526535 3.048520 6.919619 4.247309 3.116843 4.317229 4.550632 0.000000 3.705008 3.780013 5.053822 3.558170 3.101373 2.140795 3.633820 7.458742 3.695997 2.216743 4.882861 4.976517 0.993222 0.000000 3.463469 3.629443 3.165962 4.797958 2.961094 3.747503 2.071082 2.411384 6.483679 6.534026 0.986354 1.560904 5.061630 5.600563 0.000000 4.024986 4.586961 5.186605 3.773535 3.083341 2.120436 3.692840 7.447595 4.600501 3.590676 5.013704 5.352366 0.962187 1.566464 5.728357 0.000000 3.423194 2.807269 4.576521 2.961790 4.260363 4.023254 4.883998 7.515241 0.964935 1.719434 6.071708 6.050151 4.172180 3.504515 6.342905 4.679459 0.000000 2.734019 1.889872 3.833871 2.636708 3.660430 3.596595 4.172347 6.627127 1.513164 2.200892 5.256212 5.216550 4.041906 3.526803 5.467333 4.676652 0.971277 0.000000 3.680849 3.918951 2.759039 4.947254 3.798198 4.767569 3.232666 0.961631 6.713119 7.291793 2.691065 3.149444 6.238377 6.708295 1.732541 6.844441 6.701908 5.790576 0.000000 2.909650 3.288036 1.835665 4.097716 3.302479 4.306228 2.978200 1.550204 5.910749 6.686630 2.940571 3.465638 5.815895 6.237044 2.145112 6.381940 5.986843 5.108420 0.972761 0.000000 4.428939 4.114815 5.826778 4.075919 4.321505 3.521619 4.872113 8.472379 3.108049 0.988281 6.061306 5.994823 2.653839 1.664056 6.700369 3.062576 2.697908 3.080459 7.650491 7.111463 0.000000 5.176652 4.669887 6.563452 4.944326 5.043853 4.251460 5.469501 9.063120 3.777819 1.569826 6.499982 6.302168 3.324240 2.351715 7.178899 3.784707 3.192807 3.572275 8.201757 7.726665 0.960942 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4036,-.7114,-.4516;.0888,-.9063,.9103;1.6672,-1.2453,-.7289;-.5884,-1.2252,-1.2661;.4828,.7834,-.7169;-.413,1.2725,-.747;1.1475,1.2705,-.13;4.7309,-.3194,-.0318;-2.5107,-2.0664,-.0354;-3.3577,-.1601,.7148;2.3027,1.8765,.7577;2.0974,2.0167,1.6874;-1.7306,2.0429,-.7731;-2.4671,1.6227,-.2559;3.0307,1.2116,.7298;-2.0807,2.2192,-1.6519;-2.6035,-1.6992,.8521;-1.683,-1.5316,1.113;3.9303,-.2506,.4964;3.2651,-.8145,.0653;-3.6521,.7668,.5391;-4.1224,1.0698,1.3204; 1.2353727 0.5161736 0.4370192 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 2.54833521e-02 9.78210328e-01 4.17357673e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000979249 0.000128930 -0.002841695 -0.007980374 -0.000367936 0.002577861 0.004165503 0.006395114 -0.004238520 0.002422044 -0.006063948 0.005350077 -0.001080564 -0.001138200 -0.003316180 0.001296413 0.003858290 0.000718808 0.001408661 -0.001493562 0.002938580 0.003410164 0.000835194 -0.001660754 0.003564887 0.000351979 0.001597613 -0.000844005 0.001458269 0.002182124 0.000186592 -0.000851395 -0.001092969 -0.003264411 0.001227073 -0.000377734 -0.001082518 -0.000682809 -0.000618632 0.000442932 -0.000720373 -0.000207081 -0.000059692 0.001626546 -0.000642103 0.001815250 -0.002511483 -0.000520178 -0.001878787 -0.002525787 0.000264794 0.000527445 0.004600508 -0.003322914 -0.002761303 0.000103368 -0.001900333 0.001227883 -0.001675497 0.005681894 0.001141161 -0.001077667 -0.001206371 -0.003636530 -0.001476613 0.000633713 0.007980374 0.002606708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549662995347 -783.549663510084 -0.000000514738 -783.549663507483 0.000000002601 -783.549663519123 -0.000000011640 -783.549663519297 -0.000000000174 -783.549663519321 -0.000000000024 -783.549663519 6 7.811801946462e+02 -3.191227682329e+03 9.606944162785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT15119.700S Fri Sep 30 02:01:27 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 B F F F O H H H H H O H O H H H O H O H O H 0.931768 -0.392965 -0.416798 -0.364420 -0.923934 0.589875 0.534492 0.268305 0.257826 0.438532 -0.672223 0.274092 -0.702032 0.456772 0.405378 0.270339 -0.550131 0.295768 -0.569377 0.306113 -0.714788 0.277408 -0.00000 -24.65433 -24.65157 -24.64761 -19.17764 -19.15324 -19.15061 -19.15023 -19.13818 -19.13690 -6.87390 -1.21063 -1.16855 -1.16408 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60530 -0.59970 -0.57224 -0.56609 -0.55955 -0.55190 -0.54586 -0.53430 -0.51233 -0.50321 -0.45922 -0.44234 -0.43809 -0.43016 -0.41742 -0.40863 -0.40574 -0.40255 -0.38989 -0.38226 -0.37767 -0.37198 -0.35237 -0.34802 -0.34405 -0.33826 -0.32996 -0.01526 0.00042 0.02324 0.02768 0.04062 0.06327 0.07131 0.08600 0.10977 0.11463 0.11999 0.12438 0.12912 0.13557 0.14225 0.14704 0.15954 0.16623 0.16743 0.17772 0.17947 0.18666 0.19197 0.19939 0.20291 0.21558 0.22163 0.22473 0.23957 0.24392 0.24896 0.26131 0.26512 0.27345 0.27595 0.28109 0.28546 0.28957 0.29584 0.30594 0.30739 0.32003 0.33403 0.34049 0.34989 0.35758 0.36764 0.37387 0.37870 0.39835 0.41785 0.44514 0.46329 0.47089 0.48218 0.48954 0.49531 0.50710 0.51325 0.52223 0.53729 0.55047 0.55606 0.56557 0.57504 0.58484 0.60287 0.61923 0.63092 0.65348 0.67393 0.75544 0.91262 0.92157 0.93342 0.93938 0.95326 0.95734 0.97327 0.99126 0.99320 1.00368 1.01613 1.02454 1.03716 1.05110 1.05733 1.06635 1.08128 1.08230 1.09611 1.15248 1.22721 1.23609 1.25201 1.26199 1.27493 1.28498 1.29536 1.30585 1.31753 1.32798 1.33927 1.35210 1.36437 1.36716 1.38175 1.39458 1.40657 1.41214 1.42284 1.42755 1.43928 1.45520 1.46573 1.47050 1.49005 1.50746 1.51883 1.52947 1.56515 1.57753 1.59113 1.60831 1.62888 1.65691 1.70517 1.72169 1.73897 1.75220 1.79340 1.80141 1.86983 1.95468 1.96201 1.99730 2.00659 2.01059 2.01693 2.03329 2.04430 2.10164 2.19621 2.24204 2.25099 2.27419 2.28914 2.30519 2.31199 2.34420 2.38358 2.40000 2.46110 2.47822 2.52192 2.56318 2.59950 2.65294 2.67857 2.68640 2.71285 2.74141 2.79239 2.84138 3.07471 3.09347 3.09841 3.10162 3.10819 3.13823 3.15055 3.16574 3.18024 3.21610 3.22138 3.24631 3.28117 3.28383 3.29359 3.29706 3.33482 3.43773 3.62913 3.65659 3.66797 3.69806 3.73176 3.76159 3.77568 3.79372 3.79918 3.82191 3.82992 3.84077 3.86348 3.86866 3.87632 3.88219 3.89149 3.90054 3.91061 3.95848 3.97689 4.08104 4.24513 4.26588 4.38152 4.63979 4.65753 4.94862 4.95464 4.96822 4.97573 5.00920 5.04729 5.30909 5.35529 5.36542 5.38119 5.40974 5.51340 5.59890 5.61189 5.63933 5.64618 5.65971 5.77399 6.29052 6.33228 6.36242 6.38576 6.43862 6.44307 6.52633 6.59238 6.67392 14.53659 49.84678 49.85650 49.88066 49.89535 49.90969 49.93765 66.82358 66.83548 66.84958 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 B F F F O H H H H H O H O H H H O H O H O H 0.861973 -0.376155 -0.374615 -0.355771 -0.847297 0.560039 0.527131 0.280706 0.264194 0.432716 -0.656944 0.269788 -0.703535 0.444422 0.397875 0.275069 -0.562616 0.295420 -0.604686 0.307816 -0.720744 0.285214 -0.00000 1.33622371e-01 1.01027011e+00 1.96565194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3396 2.5679 0.4996 2.6380 -46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260 9.0870 -7.5929 -1.4942 -4.5782 -1.1900 2.7260 54.2226 -11.5892 5.0459 -8.9990 10.1444 -6.5535 -12.6498 24.0058 -3.5225 1.8307 -1548.8749 -709.7577 -253.2197 -109.3630 -150.7244 -29.5605 12.3229 12.9858 7.6822 -439.6589 -329.6194 -131.7635 62.1904 39.5390 -20.3181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5496635 6.016E-9 1.078E-5 1.6399453,3.2563857,-4.896331,3.7377581,-1.214385,-4.6657208 C01 [X(B1F3H12O6)] -0.4234443 -0.3130347 -0.8943393 0.000001388 0.000008953 -0.000018502 0.000007136 -0.000003561 -0.000000652 -0.000008783 -0.000006829 0.000000983 -0.000001940 -0.000002900 0.000000239 -0.000016641 0.000027201 0.000009029 -0.000002453 -0.000005156 -0.000000325 0.000018700 -0.000027889 0.000026031 -0.000000162 -0.000006398 -0.000000316 -0.000004995 0.000004831 0.000000330 -0.000012309 -0.000018787 -0.000010997 0.000015671 0.000013506 -0.000019394 0.000003605 -0.000003777 0.000000878 -0.000000786 0.000002815 -0.000006628 0.000000707 -0.000002979 0.000004536 -0.000032079 0.000006950 0.000001454 -0.000002236 0.000001117 0.000002092 0.000011808 0.000009762 -0.000000275 0.000000824 -0.000010377 0.000004100 0.000010885 -0.000014316 0.000013613 0.000001282 0.000009193 -0.000006238 0.000006432 0.000018288 0.000000630 0.000003947 0.000000353 -0.000000588 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7179,.4567,.333;-.5524,.9165,.7414;1.5449,1.5457,.0355;1.2637,-.3911,1.279;.5501,-.34,-.9509;.1351,-1.2665,-.842;.1062,.1755,-1.6996;1.6806,3.6907,-2.4364;-.2417,-.8741,3.1277;-1.7496,-2.1217,2.0866;-.477,1.1322,-2.8106;-1.42,1.3181,-2.7612;-.5064,-2.6466,-.7229;-1.0958,-2.7631,.0679;-.0155,1.9944,-2.6825;.1129,-3.3829,-.7122;-1.1747,-.7348,2.9247;-1.148,-.013,2.2753;.9185,3.2891,-2.0092;1.2447,2.8798,-1.1892;-1.9589,-2.8781,1.4861;-2.9048,-3.0367,1.5456; Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 6Agua-BF3 CONF65 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7179,.4567,.333;-.5524,.9165,.7414;1.5449,1.5457,.0355;1.2637,-.3911,1.279;.5501,-.34,-.9509;.1351,-1.2665,-.842;.1062,.1755,-1.6996;1.6806,3.6907,-2.4364;-.2417,-.8741,3.1277;-1.7496,-2.1217,2.0866;-.477,1.1322,-2.8106;-1.42,1.3181,-2.7612;-.5064,-2.6466,-.7229;-1.0958,-2.7631,.0679;-.0155,1.9944,-2.6825;.1129,-3.3829,-.7122;-1.1747,-.7348,2.9247;-1.148,-.013,2.2753;.9185,3.2891,-2.0092;1.2447,2.8798,-1.1892;-1.9589,-2.8781,1.4861;-2.9048,-3.0367,1.5456; Optimization 6Agua-BF3 CONF65 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF65/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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.4114 1.3995 1.3826 1.5203 1.021 1.0116 1.5265 1.5779 0.9616 0.9649 1.7194 0.9883 0.9624 0.9864 0.9932 0.9622 1.6641 1.7325 0.9713 0.9728 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 109.8687 110.9247 108.405 112.9152 107.0676 107.4602 115.4926 113.9798 111.2807 116.3079 105.4039 106.4374 114.6808 114.9709 106.4585 162.9301 108.022 102.7971 106.4187 124.5208 106.5248 101.1798 110.8034 107.2818 125.081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 5 5 17 13 6 7 10 14 6 7 10 14 13 11 21 21 13 11 21 21 9 20 5 1 9 20 5 1 -1 -1 -1 -1 -2 -2 -2 -2 181.53 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9064 170.1324 175.0508 179.0016 179.3292 177.683 183.5974 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 20 -73.9386 56.7659 167.5815 -61.7141 46.0109 176.7154 -76.0762 40.2747 57.615 173.9659 25.2357 -99.2813 -106.5619 128.921 -13.2555 117.5455 112.8595 -116.3395 119.1983 -65.7909 155.6545 42.2646 -96.29 -14.7177 109.3784 124.3694 5.1712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00053 0.00070 0.00110 0.00198 0.00319 0.00444 0.00506 0.00631 0.00954 0.01047 0.01464 0.01528 0.01688 0.01950 0.01973 0.02061 0.02296 0.02475 0.02666 0.02743 0.02906 0.03116 0.03405 0.03644 0.04487 0.04528 0.04886 0.05669 0.06760 0.07125 0.07506 0.08144 0.08402 0.09823 0.10290 0.11317 0.13032 0.14083 0.17681 0.20369 0.24650 0.28564 0.30614 0.34594 0.37065 0.38324 0.40494 0.43655 0.45433 0.45898 0.49089 0.49939 0.53080 0.53887 0.53986 0.54208 0.54405 1.09143 2.21375 Angle between quadratic step and forces= 82.38 degrees. 1 2 3 0.00111110 0.00000766 0.00000000 0.00000166 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66715 2.64465 2.61272 2.87289 1.92947 1.91173 2.88473 2.98175 1.81722 1.82346 3.24926 1.86758 1.81874 1.86394 1.87692 1.81827 3.14461 3.27403 1.83545 1.83825 1.81592 1.91757 1.93600 1.89202 1.97074 1.86868 1.87553 2.01573 1.98932 1.94221 2.02996 1.83964 1.85768 2.00156 2.00662 1.85805 2.84367 1.88534 1.79415 1.85736 2.17330 1.85921 1.76592 1.93388 1.87242 2.18308 3.16830 3.01779 2.96937 3.05521 3.12417 3.12989 3.10115 3.20438 -1.29047 0.99075 2.92485 -1.07711 0.80304 3.08427 -1.32778 0.70293 1.00557 3.03628 0.44045 -1.73279 -1.85986 2.25010 -0.23135 2.05156 1.96977 -2.03051 2.08040 -1.14827 2.71668 0.73766 -1.68058 -0.25687 1.90901 2.17066 0.09025 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00004 -0.00009 0.00009 -0.00022 -0.00041 0.00092 0.00000 -0.00002 0.00033 -0.00006 -0.00002 -0.00002 0.00004 0.00000 -0.00043 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00010 0.00019 0.00043 -0.00003 0.00026 0.00003 0.00021 -0.00039 -0.00008 -0.00002 -0.00010 0.00031 0.00001 -0.00048 -0.00149 -0.00011 0.00036 0.00057 0.00002 -0.00002 0.00008 0.00031 -0.00016 0.00004 -0.00007 -0.00008 0.00016 -0.00018 0.00028 0.00086 0.00018 0.00076 0.00022 0.00080 -0.00290 -0.00235 -0.00221 -0.00167 -0.00048 -0.00008 -0.00123 -0.00083 -0.00013 0.00058 -0.00045 0.00026 -0.00075 0.00007 -0.00037 -0.00001 -0.00045 0.00920 0.00963 -0.00935 -0.00861 -0.00006 -0.00005 0.00004 -0.00009 0.00009 -0.00022 -0.00041 0.00092 0.00000 -0.00002 0.00033 -0.00006 -0.00002 -0.00002 0.00004 0.00000 -0.00043 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00010 0.00019 0.00043 -0.00003 0.00026 0.00003 0.00021 -0.00039 -0.00008 -0.00002 -0.00010 0.00031 0.00001 -0.00048 -0.00149 -0.00011 0.00036 0.00057 0.00002 -0.00002 0.00008 0.00031 -0.00016 0.00004 -0.00007 -0.00008 0.00016 -0.00018 0.00028 0.00086 0.00018 0.00076 0.00022 0.00080 -0.00290 -0.00235 -0.00221 -0.00167 -0.00048 -0.00008 -0.00123 -0.00083 -0.00013 0.00058 -0.00045 0.00026 -0.00075 0.00007 -0.00037 -0.00001 -0.00045 0.00920 0.00963 -0.00935 -0.00861 2.66710 2.64460 2.61276 2.87280 1.92956 1.91151 2.88432 2.98267 1.81722 1.82345 3.24959 1.86752 1.81872 1.86392 1.87695 1.81827 3.14418 3.27410 1.83543 1.83823 1.81591 1.91760 1.93597 1.89209 1.97074 1.86872 1.87544 2.01592 1.98975 1.94218 2.03022 1.83967 1.85789 2.00116 2.00654 1.85803 2.84357 1.88565 1.79416 1.85687 2.17181 1.85910 1.76628 1.93445 1.87244 2.18306 3.16837 3.01810 2.96921 3.05526 3.12410 3.12981 3.10131 3.20420 -1.29019 0.99161 2.92503 -1.07635 0.80326 3.08506 -1.33068 0.70057 1.00336 3.03460 0.43996 -1.73286 -1.86109 2.24927 -0.23148 2.05214 1.96932 -2.03024 2.07966 -1.14819 2.71632 0.73765 -1.68102 -0.24767 1.91865 2.16130 0.08165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.005853 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.005253e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8238102459 22 22 22 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) -0.0204023609 0.000000 1.411396 0.000000 1.399486 2.300701 0.000000 1.382594 2.301618 2.318819 0.000000 1.520269 2.378695 2.349186 2.341819 0.000000 2.165613 2.783084 3.265982 2.557139 1.021032 0.000000 2.141202 2.634635 2.637796 3.245448 1.011643 1.678005 0.000000 4.365262 4.772950 3.275584 5.535295 4.442070 5.431876 3.921555 0.000000 3.240731 2.999604 4.313907 2.432570 4.188937 4.006883 4.952369 7.449327 0.000000 3.976380 3.531758 5.339570 3.567514 4.205851 3.586124 4.801713 8.124527 2.216793 0.000000 3.430203 3.559288 3.515570 4.698431 2.584756 3.162863 1.577876 3.367729 6.272497 6.015773 0.000000 3.858399 3.630737 4.082206 5.142712 3.147748 3.575194 2.182212 3.917790 6.393303 5.953335 0.962436 0.000000 3.499198 3.852551 4.728539 3.496904 2.547256 1.526535 3.048520 6.919619 4.247309 3.116843 4.317229 4.550632 0.000000 3.705008 3.780013 5.053822 3.558170 3.101373 2.140795 3.633820 7.458742 3.695997 2.216743 4.882861 4.976517 0.993222 0.000000 3.463469 3.629443 3.165962 4.797958 2.961094 3.747503 2.071082 2.411384 6.483679 6.534026 0.986354 1.560904 5.061630 5.600563 0.000000 4.024986 4.586961 5.186605 3.773535 3.083341 2.120436 3.692840 7.447595 4.600501 3.590676 5.013704 5.352366 0.962187 1.566464 5.728357 0.000000 3.423194 2.807269 4.576521 2.961790 4.260363 4.023254 4.883998 7.515241 0.964935 1.719434 6.071708 6.050151 4.172180 3.504515 6.342905 4.679459 0.000000 2.734019 1.889872 3.833871 2.636708 3.660430 3.596595 4.172347 6.627127 1.513164 2.200892 5.256212 5.216550 4.041906 3.526803 5.467333 4.676652 0.971277 0.000000 3.680849 3.918951 2.759039 4.947254 3.798198 4.767569 3.232666 0.961631 6.713119 7.291793 2.691065 3.149444 6.238377 6.708295 1.732541 6.844441 6.701908 5.790576 0.000000 2.909650 3.288036 1.835665 4.097716 3.302479 4.306228 2.978200 1.550204 5.910749 6.686630 2.940571 3.465638 5.815895 6.237044 2.145112 6.381940 5.986843 5.108420 0.972761 0.000000 4.428939 4.114815 5.826778 4.075919 4.321505 3.521619 4.872113 8.472379 3.108049 0.988281 6.061306 5.994823 2.653839 1.664056 6.700369 3.062576 2.697908 3.080459 7.650491 7.111463 0.000000 5.176652 4.669887 6.563452 4.944326 5.043853 4.251460 5.469501 9.063120 3.777819 1.569826 6.499982 6.302168 3.324240 2.351715 7.178899 3.784707 3.192807 3.572275 8.201757 7.726665 0.960942 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4036,-.7114,-.4516;.0888,-.9063,.9103;1.6672,-1.2453,-.7289;-.5884,-1.2252,-1.2661;.4828,.7834,-.7169;-.413,1.2725,-.747;1.1475,1.2705,-.13;4.7309,-.3194,-.0318;-2.5107,-2.0664,-.0354;-3.3577,-.1601,.7148;2.3027,1.8765,.7577;2.0974,2.0167,1.6874;-1.7306,2.0429,-.7731;-2.4671,1.6227,-.2559;3.0307,1.2116,.7298;-2.0807,2.2192,-1.6519;-2.6035,-1.6992,.8521;-1.683,-1.5316,1.113;3.9303,-.2506,.4964;3.2651,-.8145,.0653;-3.6521,.7668,.5391;-4.1224,1.0698,1.3204; 1.2353727 0.5161736 0.4370192 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663519312 -783.549663519 1 7.811801967797e+02 -3.191227686955e+03 9.606944187707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D+01 9.93D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.70D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.78D-02 1.85D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.93D-05 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.65D-07 4.23D-05. 48 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.43D-10 1.14D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-13 3.43D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.03D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.693 -1.832 64.538 -0.006 0.657 58.581 82.175 -1.855 73.769 -0.200 2.028 75.020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3124.900S Fri Sep 30 02:08:49 2022 -24.65433 -24.65157 -24.64761 -19.17764 -19.15324 -19.15061 -19.15023 -19.13818 -19.13690 -6.87390 -1.21063 -1.16855 -1.16408 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60530 -0.59970 -0.57224 -0.56609 -0.55955 -0.55190 -0.54586 -0.53430 -0.51233 -0.50321 -0.45922 -0.44234 -0.43809 -0.43016 -0.41742 -0.40863 -0.40574 -0.40255 -0.38989 -0.38226 -0.37767 -0.37198 -0.35237 -0.34802 -0.34405 -0.33826 -0.32996 -0.01526 0.00042 0.02324 0.02768 0.04062 0.06327 0.07131 0.08600 0.10977 0.11463 0.11999 0.12438 0.12912 0.13557 0.14225 0.14704 0.15954 0.16623 0.16743 0.17772 0.17947 0.18666 0.19197 0.19939 0.20291 0.21558 0.22163 0.22473 0.23957 0.24392 0.24896 0.26131 0.26512 0.27345 0.27595 0.28109 0.28546 0.28957 0.29584 0.30594 0.30739 0.32003 0.33403 0.34049 0.34989 0.35758 0.36764 0.37387 0.37870 0.39835 0.41785 0.44514 0.46329 0.47089 0.48218 0.48954 0.49531 0.50710 0.51325 0.52223 0.53729 0.55047 0.55606 0.56557 0.57504 0.58484 0.60287 0.61923 0.63092 0.65348 0.67393 0.75544 0.91262 0.92157 0.93343 0.93938 0.95326 0.95734 0.97327 0.99126 0.99320 1.00368 1.01613 1.02454 1.03716 1.05110 1.05733 1.06635 1.08128 1.08230 1.09611 1.15248 1.22721 1.23609 1.25201 1.26199 1.27493 1.28498 1.29536 1.30585 1.31753 1.32798 1.33927 1.35210 1.36437 1.36716 1.38175 1.39458 1.40657 1.41214 1.42284 1.42755 1.43928 1.45520 1.46573 1.47050 1.49005 1.50746 1.51883 1.52947 1.56515 1.57753 1.59113 1.60831 1.62888 1.65691 1.70517 1.72169 1.73897 1.75220 1.79340 1.80141 1.86983 1.95468 1.96201 1.99730 2.00659 2.01059 2.01693 2.03329 2.04430 2.10164 2.19621 2.24204 2.25099 2.27419 2.28914 2.30519 2.31199 2.34420 2.38358 2.40000 2.46110 2.47822 2.52192 2.56318 2.59950 2.65294 2.67857 2.68640 2.71285 2.74141 2.79239 2.84138 3.07471 3.09347 3.09841 3.10162 3.10819 3.13823 3.15055 3.16574 3.18024 3.21610 3.22138 3.24631 3.28117 3.28383 3.29359 3.29706 3.33482 3.43773 3.62913 3.65659 3.66797 3.69806 3.73176 3.76159 3.77568 3.79372 3.79918 3.82191 3.82992 3.84077 3.86348 3.86866 3.87632 3.88219 3.89149 3.90054 3.91061 3.95848 3.97689 4.08104 4.24513 4.26588 4.38152 4.63979 4.65753 4.94862 4.95464 4.96822 4.97573 5.00920 5.04729 5.30909 5.35529 5.36542 5.38119 5.40974 5.51340 5.59890 5.61189 5.63933 5.64618 5.65971 5.77399 6.29052 6.33228 6.36242 6.38576 6.43862 6.44307 6.52633 6.59238 6.67392 14.53659 49.84678 49.85650 49.88066 49.89535 49.90969 49.93765 66.82358 66.83548 66.84958 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 B F F F O H H H H H O H O H H H O H O H O H 0.861973 -0.376155 -0.374615 -0.355771 -0.847297 0.560039 0.527131 0.280706 0.264194 0.432716 -0.656944 0.269788 -0.703535 0.444422 0.397876 0.275069 -0.562616 0.295420 -0.604686 0.307816 -0.720743 0.285214 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.861973 -0.376155 -0.374615 -0.355771 0.239873 0.010719 0.015956 -0.003003 -0.016164 -0.002814 0.00000 1.33622295e-01 1.01026993e+00 1.96565259e-01 7.56929961e+01 -1.83201916e+00 6.45375899e+01 -5.99378790e-03 6.56516295e-01 5.85810066e+01 -4.0166 -2.3745 -0.0010 -0.0007 0.0009 3.2074 23.0664 26.4420 40.3509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0649 26.4414 40.3506 52.2962 65.9024 69.5048 76.5562 107.5420 163.2685 174.1980 205.2211 212.5311 217.7259 235.4670 244.2090 271.9484 276.6291 316.0996 321.8692 329.0540 357.5227 373.2304 386.9876 405.0236 483.3135 495.3556 504.7555 513.7047 526.7109 544.3171 601.0180 653.8059 737.5054 894.2337 897.3980 931.6908 985.1907 1012.5151 1050.5150 1079.5034 1182.0558 1319.1758 1633.8217 1645.4153 1659.2877 1674.3926 1686.7153 1744.2330 2756.3350 2948.5252 3266.3275 3376.7065 3411.8590 3681.6659 3715.9830 3845.8411 3872.8239 3874.8674 3890.3298 3891.2304 5.8147 5.3222 6.4215 6.1160 4.2084 4.9442 6.8510 8.1819 5.2332 5.2717 1.5932 1.0563 2.8090 4.7597 1.3941 5.9252 3.7474 4.5267 1.3023 1.2363 4.0376 1.2732 1.0806 5.2286 1.6720 2.6883 3.9874 3.3871 1.2171 1.3150 1.0965 1.1187 11.9346 1.0669 1.0903 8.0096 1.0652 1.3322 2.6496 2.4012 1.4175 1.3089 1.0813 1.0810 1.0738 1.0806 1.0707 1.0629 1.0995 1.0630 1.0668 1.0640 1.0635 1.0561 1.0555 1.0706 1.0669 1.0661 1.0718 1.0672 0.0018 0.0022 0.0062 0.0099 0.0108 0.0141 0.0237 0.0558 0.0822 0.0943 0.0395 0.0281 0.0785 0.1555 0.0490 0.2582 0.1690 0.2665 0.0795 0.0789 0.3041 0.1045 0.0954 0.5054 0.2301 0.3886 0.5986 0.5266 0.1989 0.2296 0.2334 0.2818 3.8246 0.5027 0.5173 4.0964 0.6091 0.8047 1.7228 1.6487 1.1669 1.3420 1.7005 1.7244 1.7418 1.7850 1.7947 1.9052 4.9215 5.4451 6.7061 7.1477 7.2944 8.4344 8.5876 9.3297 9.4286 9.4314 9.5574 9.5207 1.5824 2.6401 0.7121 5.2144 4.8995 1.1116 0.9981 1.7764 5.7875 17.1212 7.6287 120.5485 82.0510 19.9987 127.0189 23.3786 17.7298 25.3013 138.1792 174.6501 13.7502 15.8639 34.4750 55.9614 40.7982 4.5036 22.3326 38.6280 6.9018 143.9743 142.1555 229.8398 4.8353 208.8423 235.6324 309.9828 118.4250 10.4519 195.1274 378.9516 330.6361 120.9422 79.9450 53.6174 56.8432 115.1018 10.1597 59.4139 2891.7934 1211.2587 1196.2948 811.2399 808.4176 413.1014 240.7156 83.1110 80.7910 83.1715 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7179,.4567,.333;-.5524,.9165,.7414;1.5449,1.5457,.0355;1.2637,-.3911,1.279;.5501,-.34,-.9509;.1351,-1.2665,-.842;.1062,.1755,-1.6996;1.6806,3.6907,-2.4364;-.2417,-.8741,3.1277;-1.7496,-2.1217,2.0866;-.477,1.1322,-2.8106;-1.42,1.3181,-2.7612;-.5064,-2.6466,-.7229;-1.0958,-2.7631,.0679;-.0155,1.9944,-2.6825;.1129,-3.3829,-.7122;-1.1747,-.7348,2.9247;-1.148,-.013,2.2753;.9185,3.2891,-2.0092;1.2447,2.8798,-1.1892;-1.9589,-2.8781,1.4861;-2.9048,-3.0367,1.5456; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF65 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8238102459 22 22 22 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) -0.0204023609 0.000000 1.411396 0.000000 1.399486 2.300701 0.000000 1.382594 2.301618 2.318819 0.000000 1.520269 2.378695 2.349186 2.341819 0.000000 2.165613 2.783084 3.265982 2.557139 1.021032 0.000000 2.141202 2.634635 2.637796 3.245448 1.011643 1.678005 0.000000 4.365262 4.772950 3.275584 5.535295 4.442070 5.431876 3.921555 0.000000 3.240731 2.999604 4.313907 2.432570 4.188937 4.006883 4.952369 7.449327 0.000000 3.976380 3.531758 5.339570 3.567514 4.205851 3.586124 4.801713 8.124527 2.216793 0.000000 3.430203 3.559288 3.515570 4.698431 2.584756 3.162863 1.577876 3.367729 6.272497 6.015773 0.000000 3.858399 3.630737 4.082206 5.142712 3.147748 3.575194 2.182212 3.917790 6.393303 5.953335 0.962436 0.000000 3.499198 3.852551 4.728539 3.496904 2.547256 1.526535 3.048520 6.919619 4.247309 3.116843 4.317229 4.550632 0.000000 3.705008 3.780013 5.053822 3.558170 3.101373 2.140795 3.633820 7.458742 3.695997 2.216743 4.882861 4.976517 0.993222 0.000000 3.463469 3.629443 3.165962 4.797958 2.961094 3.747503 2.071082 2.411384 6.483679 6.534026 0.986354 1.560904 5.061630 5.600563 0.000000 4.024986 4.586961 5.186605 3.773535 3.083341 2.120436 3.692840 7.447595 4.600501 3.590676 5.013704 5.352366 0.962187 1.566464 5.728357 0.000000 3.423194 2.807269 4.576521 2.961790 4.260363 4.023254 4.883998 7.515241 0.964935 1.719434 6.071708 6.050151 4.172180 3.504515 6.342905 4.679459 0.000000 2.734019 1.889872 3.833871 2.636708 3.660430 3.596595 4.172347 6.627127 1.513164 2.200892 5.256212 5.216550 4.041906 3.526803 5.467333 4.676652 0.971277 0.000000 3.680849 3.918951 2.759039 4.947254 3.798198 4.767569 3.232666 0.961631 6.713119 7.291793 2.691065 3.149444 6.238377 6.708295 1.732541 6.844441 6.701908 5.790576 0.000000 2.909650 3.288036 1.835665 4.097716 3.302479 4.306228 2.978200 1.550204 5.910749 6.686630 2.940571 3.465638 5.815895 6.237044 2.145112 6.381940 5.986843 5.108420 0.972761 0.000000 4.428939 4.114815 5.826778 4.075919 4.321505 3.521619 4.872113 8.472379 3.108049 0.988281 6.061306 5.994823 2.653839 1.664056 6.700369 3.062576 2.697908 3.080459 7.650491 7.111463 0.000000 5.176652 4.669887 6.563452 4.944326 5.043853 4.251460 5.469501 9.063120 3.777819 1.569826 6.499982 6.302168 3.324240 2.351715 7.178899 3.784707 3.192807 3.572275 8.201757 7.726665 0.960942 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4036,-.7114,-.4516;.0888,-.9063,.9103;1.6672,-1.2453,-.7289;-.5884,-1.2252,-1.2661;.4828,.7834,-.7169;-.413,1.2725,-.747;1.1475,1.2705,-.13;4.7309,-.3194,-.0318;-2.5107,-2.0664,-.0354;-3.3577,-.1601,.7148;2.3027,1.8765,.7577;2.0974,2.0167,1.6874;-1.7306,2.0429,-.7731;-2.4671,1.6227,-.2559;3.0307,1.2116,.7298;-2.0807,2.2192,-1.6519;-2.6035,-1.6992,.8521;-1.683,-1.5316,1.113;3.9303,-.2506,.4964;3.2651,-.8145,.0653;-3.6521,.7668,.5391;-4.1224,1.0698,1.3204; 1.2353727 0.5161736 0.4370192 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 301 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663519316 -783.549663519 1 7.811801934386e+02 -3.191227685405e+03 9.606944205625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT52.200S Fri Sep 30 02:08:56 2022 -24.65433 -24.65157 -24.64761 -19.17764 -19.15324 -19.15061 -19.15023 -19.13818 -19.13690 -6.87390 -1.21063 -1.16855 -1.16408 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60530 -0.59970 -0.57224 -0.56609 -0.55955 -0.55190 -0.54586 -0.53430 -0.51233 -0.50321 -0.45922 -0.44234 -0.43809 -0.43016 -0.41742 -0.40863 -0.40574 -0.40255 -0.38989 -0.38226 -0.37767 -0.37198 -0.35237 -0.34802 -0.34405 -0.33826 -0.32996 -0.01526 0.00042 0.02324 0.02768 0.04062 0.06327 0.07131 0.08600 0.10977 0.11463 0.11999 0.12438 0.12912 0.13557 0.14225 0.14704 0.15954 0.16623 0.16743 0.17772 0.17947 0.18666 0.19197 0.19939 0.20291 0.21558 0.22163 0.22473 0.23957 0.24392 0.24896 0.26131 0.26512 0.27345 0.27595 0.28109 0.28546 0.28957 0.29584 0.30594 0.30739 0.32003 0.33403 0.34049 0.34989 0.35758 0.36764 0.37387 0.37870 0.39835 0.41785 0.44514 0.46329 0.47089 0.48218 0.48954 0.49531 0.50710 0.51325 0.52223 0.53729 0.55047 0.55606 0.56557 0.57504 0.58484 0.60287 0.61923 0.63092 0.65348 0.67393 0.75544 0.91262 0.92157 0.93343 0.93938 0.95326 0.95734 0.97327 0.99126 0.99320 1.00368 1.01613 1.02454 1.03716 1.05110 1.05733 1.06635 1.08128 1.08230 1.09611 1.15248 1.22721 1.23609 1.25201 1.26199 1.27493 1.28498 1.29536 1.30585 1.31753 1.32798 1.33927 1.35210 1.36437 1.36716 1.38175 1.39458 1.40657 1.41214 1.42284 1.42755 1.43928 1.45520 1.46573 1.47050 1.49005 1.50746 1.51883 1.52947 1.56515 1.57753 1.59113 1.60831 1.62888 1.65691 1.70517 1.72169 1.73897 1.75220 1.79340 1.80141 1.86983 1.95468 1.96201 1.99730 2.00659 2.01059 2.01693 2.03329 2.04430 2.10164 2.19621 2.24204 2.25099 2.27419 2.28914 2.30519 2.31199 2.34420 2.38358 2.40000 2.46110 2.47822 2.52192 2.56318 2.59950 2.65294 2.67857 2.68640 2.71285 2.74141 2.79239 2.84138 3.07471 3.09347 3.09841 3.10162 3.10819 3.13823 3.15055 3.16574 3.18024 3.21610 3.22138 3.24631 3.28117 3.28383 3.29359 3.29706 3.33482 3.43773 3.62913 3.65659 3.66797 3.69806 3.73176 3.76159 3.77568 3.79372 3.79918 3.82191 3.82992 3.84077 3.86348 3.86866 3.87632 3.88219 3.89149 3.90054 3.91061 3.95848 3.97689 4.08104 4.24513 4.26588 4.38152 4.63979 4.65753 4.94862 4.95464 4.96822 4.97573 5.00920 5.04729 5.30909 5.35529 5.36542 5.38119 5.40974 5.51340 5.59890 5.61189 5.63933 5.64618 5.65971 5.77399 6.29052 6.33228 6.36242 6.38576 6.43862 6.44307 6.52633 6.59238 6.67392 14.53659 49.84678 49.85650 49.88066 49.89535 49.90969 49.93765 66.82358 66.83548 66.84958 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 B F F F O H H H H H O H O H H H O H O H O H 0.861973 -0.376155 -0.374615 -0.355771 -0.847297 0.560039 0.527131 0.280706 0.264194 0.432716 -0.656944 0.269788 -0.703535 0.444422 0.397875 0.275069 -0.562616 0.295420 -0.604686 0.307816 -0.720744 0.285214 -0.00000 0.3396 2.5679 0.4996 2.6380 -46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260 9.0870 -7.5929 -1.4942 -4.5782 -1.1900 2.7260 54.2226 -11.5892 5.0459 -8.9990 10.1444 -6.5535 -12.6498 24.0058 -3.5225 1.8307 -1548.8749 -709.7578 -253.2197 -109.3630 -150.7244 -29.5605 12.3229 12.9858 7.6822 -439.6589 -329.6194 -131.7635 62.1904 39.5390 -20.3181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496635 RMSD=1.716e-09 Dipole=-0.4234444,-0.3130347,-0.8943393 Quadrupole=1.6399445,3.256386,-4.8963305,3.7377584,-1.2143848,-4.6657207 PG=C01 [X(B1F3H12O6)] 0 0.7179255464 0.4566692778 0.3330031764 0 -0.5524388898 0.9165065024 0.7413691352 0 1.5449359131 1.545744593 0.0354635878 0 1.263736193 -0.3911324299 1.2789888532 0 0.5501180458 -0.3400357024 -0.9508660364 0 0.1350818104 -1.2665390417 -0.842039488 0 0.1062218512 0.175489126 -1.6996065978 0 1.6806226454 3.6907446026 -2.4363806985 0 -0.2416712414 -0.8741003173 3.1277414375 0 -1.7495974525 -2.1216552369 2.0866196488 0 -0.4770091677 1.1321906592 -2.8105769787 0 -1.4200310302 1.3180895617 -2.7612394457 0 -0.5064114607 -2.6466150412 -0.7229388745 0 -1.0958348831 -2.763128572 0.0679427973 0 -0.0154781623 1.9944372847 -2.6824584655 0 0.1129454035 -3.3828786642 -0.7121663967 0 -1.1746539931 -0.73475014 2.9247052536 0 -1.1480315701 -0.0129953324 2.2752897221 0 0.9184511174 3.289101536 -2.0091679764 0 1.2446591887 2.8797725026 -1.1892274238 0 -1.9588697896 -2.8781087286 1.48605142 0 -2.9047666782 -3.0366683419 1.5456110991 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7179,.4567,.333;-.5524,.9165,.7414;1.5449,1.5457,.0355;1.2637,-.3911,1.279;.5501,-.34,-.9509;.1351,-1.2665,-.842;.1062,.1755,-1.6996;1.6806,3.6907,-2.4364;-.2417,-.8741,3.1277;-1.7496,-2.1217,2.0866;-.477,1.1322,-2.8106;-1.42,1.3181,-2.7612;-.5064,-2.6466,-.7229;-1.0958,-2.7631,.0679;-.0155,1.9944,-2.6825;.1129,-3.3829,-.7122;-1.1747,-.7348,2.9247;-1.148,-.013,2.2753;.9185,3.2891,-2.0092;1.2447,2.8798,-1.1892;-1.9589,-2.8781,1.4861;-2.9048,-3.0367,1.5456; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF65 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8238102459 22 22 22 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) -0.0204023609 0.000000 1.411396 0.000000 1.399486 2.300701 0.000000 1.382594 2.301618 2.318819 0.000000 1.520269 2.378695 2.349186 2.341819 0.000000 2.165613 2.783084 3.265982 2.557139 1.021032 0.000000 2.141202 2.634635 2.637796 3.245448 1.011643 1.678005 0.000000 4.365262 4.772950 3.275584 5.535295 4.442070 5.431876 3.921555 0.000000 3.240731 2.999604 4.313907 2.432570 4.188937 4.006883 4.952369 7.449327 0.000000 3.976380 3.531758 5.339570 3.567514 4.205851 3.586124 4.801713 8.124527 2.216793 0.000000 3.430203 3.559288 3.515570 4.698431 2.584756 3.162863 1.577876 3.367729 6.272497 6.015773 0.000000 3.858399 3.630737 4.082206 5.142712 3.147748 3.575194 2.182212 3.917790 6.393303 5.953335 0.962436 0.000000 3.499198 3.852551 4.728539 3.496904 2.547256 1.526535 3.048520 6.919619 4.247309 3.116843 4.317229 4.550632 0.000000 3.705008 3.780013 5.053822 3.558170 3.101373 2.140795 3.633820 7.458742 3.695997 2.216743 4.882861 4.976517 0.993222 0.000000 3.463469 3.629443 3.165962 4.797958 2.961094 3.747503 2.071082 2.411384 6.483679 6.534026 0.986354 1.560904 5.061630 5.600563 0.000000 4.024986 4.586961 5.186605 3.773535 3.083341 2.120436 3.692840 7.447595 4.600501 3.590676 5.013704 5.352366 0.962187 1.566464 5.728357 0.000000 3.423194 2.807269 4.576521 2.961790 4.260363 4.023254 4.883998 7.515241 0.964935 1.719434 6.071708 6.050151 4.172180 3.504515 6.342905 4.679459 0.000000 2.734019 1.889872 3.833871 2.636708 3.660430 3.596595 4.172347 6.627127 1.513164 2.200892 5.256212 5.216550 4.041906 3.526803 5.467333 4.676652 0.971277 0.000000 3.680849 3.918951 2.759039 4.947254 3.798198 4.767569 3.232666 0.961631 6.713119 7.291793 2.691065 3.149444 6.238377 6.708295 1.732541 6.844441 6.701908 5.790576 0.000000 2.909650 3.288036 1.835665 4.097716 3.302479 4.306228 2.978200 1.550204 5.910749 6.686630 2.940571 3.465638 5.815895 6.237044 2.145112 6.381940 5.986843 5.108420 0.972761 0.000000 4.428939 4.114815 5.826778 4.075919 4.321505 3.521619 4.872113 8.472379 3.108049 0.988281 6.061306 5.994823 2.653839 1.664056 6.700369 3.062576 2.697908 3.080459 7.650491 7.111463 0.000000 5.176652 4.669887 6.563452 4.944326 5.043853 4.251460 5.469501 9.063120 3.777819 1.569826 6.499982 6.302168 3.324240 2.351715 7.178899 3.784707 3.192807 3.572275 8.201757 7.726665 0.960942 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4036,-.7114,-.4516;.0888,-.9063,.9103;1.6672,-1.2453,-.7289;-.5884,-1.2252,-1.2661;.4828,.7834,-.7169;-.413,1.2725,-.747;1.1475,1.2705,-.13;4.7309,-.3194,-.0318;-2.5107,-2.0664,-.0354;-3.3577,-.1601,.7148;2.3027,1.8765,.7577;2.0974,2.0167,1.6874;-1.7306,2.0429,-.7731;-2.4671,1.6227,-.2559;3.0307,1.2116,.7298;-2.0807,2.2192,-1.6519;-2.6035,-1.6992,.8521;-1.683,-1.5316,1.113;3.9303,-.2506,.4964;3.2651,-.8145,.0653;-3.6521,.7668,.5391;-4.1224,1.0698,1.3204; 1.2353727 0.5161736 0.4370192 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 301 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663519317 -783.549663519 1 7.811801934386e+02 -3.191227685405e+03 9.606944205625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7531 159.92 0.0379 0.000 45 47 -0.10169 46 47 0.61879 46 48 0.27426 46 49 0.11563 -783.264743262 2 Singlet-A 7.9198 156.55 0.0709 0.000 45 47 0.60377 45 48 0.29739 45 51 -0.10238 46 47 0.11992 3 Singlet-A 8.0052 154.88 0.0524 0.000 44 47 0.57736 44 48 -0.36713 4 Singlet-A 8.0879 153.30 0.0482 0.000 42 47 -0.10006 42 48 0.20593 43 47 0.62395 44 48 -0.12534 5 Singlet-A 8.1978 151.24 0.0456 0.000 42 47 0.60599 43 47 0.11201 43 48 0.27829 43 50 -0.10992 6 Singlet-A 8.3748 148.04 0.0118 0.000 46 47 -0.30917 46 48 0.60508 46 49 0.16363 7 Singlet-A 8.5921 144.30 0.0082 0.000 45 47 -0.34679 45 48 0.56635 45 49 0.10339 45 51 -0.14564 46 51 0.11284 8 Singlet-A 8.6491 143.35 0.0034 0.000 43 47 0.16745 44 47 0.38893 44 48 0.50070 44 49 -0.12738 44 50 0.13007 44 51 0.10660 9 Singlet-A 8.7487 141.72 0.0128 0.000 41 47 0.40726 42 47 -0.28291 43 48 0.45573 44 48 -0.14572 10 Singlet-A 8.7988 140.91 0.0016 0.000 45 48 -0.11929 46 48 -0.20509 46 49 0.58971 46 50 0.18025 46 51 0.15790 11 Singlet-A 8.8906 139.46 0.0016 0.000 41 47 -0.21693 42 48 0.56679 42 50 -0.11012 43 47 -0.21579 43 48 0.18802 12 Singlet-A 8.9158 139.06 0.0134 0.000 41 47 0.51293 42 47 0.12316 42 48 0.27199 43 48 -0.33503 44 48 0.10022 13 Singlet-A 8.9809 138.05 0.0037 0.000 39 47 0.14467 45 48 -0.20470 45 49 0.28215 45 50 0.27967 45 51 -0.20616 45 52 0.11866 46 50 -0.29801 46 51 0.30249 14 Singlet-A 9.0671 136.74 0.0019 0.000 40 47 0.68000 15 Singlet-A 9.1418 135.62 0.0033 0.000 39 47 0.44046 39 48 0.13832 40 47 -0.10636 44 49 -0.10072 45 49 0.22048 45 50 0.10562 46 49 -0.16000 46 50 0.33046 46 51 -0.15886 16 Singlet-A 9.1596 135.36 0.0026 0.000 39 47 -0.37609 39 48 -0.11683 44 49 0.11688 44 50 -0.12492 45 49 0.39940 45 50 0.23367 46 50 0.22027 46 51 -0.15062 17 Singlet-A 9.1858 134.97 0.0017 0.000 39 47 0.21258 42 48 -0.11394 43 48 0.11666 44 48 0.17254 44 49 0.40401 44 50 -0.38294 44 51 -0.13421 18 Singlet-A 9.1977 134.80 0.0017 0.000 45 48 0.10390 45 49 0.30157 45 50 -0.15350 45 51 0.41197 45 53 0.10178 46 50 -0.38714 46 51 -0.11881 19 Singlet-A 9.2694 133.76 0.0046 0.000 42 48 0.13309 42 49 0.23340 42 50 0.21595 43 48 0.14315 43 49 0.37236 43 50 0.35476 44 50 -0.14553 20 Singlet-A 9.2968 133.36 0.0025 0.000 42 49 -0.25730 42 50 0.27141 43 49 0.36489 43 50 -0.36123 43 51 -0.11176 44 48 0.13622 PT2656S Fri Sep 30 02:15:04 2022 -24.65433 -24.65157 -24.64761 -19.17764 -19.15324 -19.15061 -19.15023 -19.13818 -19.13690 -6.87390 -1.21063 -1.16855 -1.16408 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60530 -0.59970 -0.57224 -0.56609 -0.55955 -0.55190 -0.54586 -0.53430 -0.51233 -0.50321 -0.45922 -0.44234 -0.43809 -0.43016 -0.41742 -0.40863 -0.40574 -0.40255 -0.38989 -0.38226 -0.37767 -0.37198 -0.35237 -0.34802 -0.34405 -0.33826 -0.32996 -0.01526 0.00042 0.02324 0.02768 0.04062 0.06327 0.07131 0.08600 0.10977 0.11463 0.11999 0.12438 0.12912 0.13557 0.14225 0.14704 0.15954 0.16623 0.16743 0.17772 0.17947 0.18666 0.19197 0.19939 0.20291 0.21558 0.22163 0.22473 0.23957 0.24392 0.24896 0.26131 0.26512 0.27345 0.27595 0.28109 0.28546 0.28957 0.29584 0.30594 0.30739 0.32003 0.33403 0.34049 0.34989 0.35758 0.36764 0.37387 0.37870 0.39835 0.41785 0.44514 0.46329 0.47089 0.48218 0.48954 0.49531 0.50710 0.51325 0.52223 0.53729 0.55047 0.55606 0.56557 0.57504 0.58484 0.60287 0.61923 0.63092 0.65348 0.67393 0.75544 0.91262 0.92157 0.93343 0.93938 0.95326 0.95734 0.97327 0.99126 0.99320 1.00368 1.01613 1.02454 1.03716 1.05110 1.05733 1.06635 1.08128 1.08230 1.09611 1.15248 1.22721 1.23609 1.25201 1.26199 1.27493 1.28498 1.29536 1.30585 1.31753 1.32798 1.33927 1.35210 1.36437 1.36716 1.38175 1.39458 1.40657 1.41214 1.42284 1.42755 1.43928 1.45520 1.46573 1.47050 1.49005 1.50746 1.51883 1.52947 1.56515 1.57753 1.59113 1.60831 1.62888 1.65691 1.70517 1.72169 1.73897 1.75220 1.79340 1.80141 1.86983 1.95468 1.96201 1.99730 2.00659 2.01059 2.01693 2.03329 2.04430 2.10164 2.19621 2.24204 2.25099 2.27419 2.28914 2.30519 2.31199 2.34420 2.38358 2.40000 2.46110 2.47822 2.52192 2.56318 2.59950 2.65294 2.67857 2.68640 2.71285 2.74141 2.79239 2.84138 3.07471 3.09347 3.09841 3.10162 3.10819 3.13823 3.15055 3.16574 3.18024 3.21610 3.22138 3.24631 3.28117 3.28383 3.29359 3.29706 3.33482 3.43773 3.62913 3.65659 3.66797 3.69806 3.73176 3.76159 3.77568 3.79372 3.79918 3.82191 3.82992 3.84077 3.86348 3.86866 3.87632 3.88219 3.89149 3.90054 3.91061 3.95848 3.97689 4.08104 4.24513 4.26588 4.38152 4.63979 4.65753 4.94862 4.95464 4.96822 4.97573 5.00920 5.04729 5.30909 5.35529 5.36542 5.38119 5.40974 5.51340 5.59890 5.61189 5.63933 5.64618 5.65971 5.77399 6.29052 6.33228 6.36242 6.38576 6.43862 6.44307 6.52633 6.59238 6.67392 14.53659 49.84678 49.85650 49.88066 49.89535 49.90969 49.93765 66.82358 66.83548 66.84958 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 B F F F O H H H H H O H O H H H O H O H O H 0.861973 -0.376155 -0.374615 -0.355771 -0.847297 0.560039 0.527131 0.280706 0.264194 0.432716 -0.656944 0.269788 -0.703535 0.444422 0.397875 0.275069 -0.562616 0.295420 -0.604686 0.307816 -0.720744 0.285214 0.00000 0.3396 2.5679 0.4996 2.6380 -46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260 9.0870 -7.5929 -1.4942 -4.5782 -1.1900 2.7260 54.2226 -11.5892 5.0459 -8.9990 10.1444 -6.5535 -12.6498 24.0058 -3.5225 1.8307 -1548.8749 -709.7578 -253.2197 -109.3630 -150.7244 -29.5605 12.3229 12.9858 7.6822 -439.6589 -329.6194 -131.7635 62.1904 39.5390 -20.3181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496635 RMSD=1.716e-09 PG=C01 [X(B1F3H12O6)] 0 0.7179255464 0.4566692778 0.3330031764 0 -0.5524388898 0.9165065024 0.7413691352 0 1.5449359131 1.545744593 0.0354635878 0 1.263736193 -0.3911324299 1.2789888532 0 0.5501180458 -0.3400357024 -0.9508660364 0 0.1350818104 -1.2665390417 -0.842039488 0 0.1062218512 0.175489126 -1.6996065978 0 1.6806226454 3.6907446026 -2.4363806985 0 -0.2416712414 -0.8741003173 3.1277414375 0 -1.7495974525 -2.1216552369 2.0866196488 0 -0.4770091677 1.1321906592 -2.8105769787 0 -1.4200310302 1.3180895617 -2.7612394457 0 -0.5064114607 -2.6466150412 -0.7229388745 0 -1.0958348831 -2.763128572 0.0679427973 0 -0.0154781623 1.9944372847 -2.6824584655 0 0.1129454035 -3.3828786642 -0.7121663967 0 -1.1746539931 -0.73475014 2.9247052536 0 -1.1480315701 -0.0129953324 2.2752897221 0 0.9184511174 3.289101536 -2.0091679764 0 1.2446591887 2.8797725026 -1.1892274238 0 -1.9588697896 -2.8781087286 1.48605142 0 -2.9047666782 -3.0366683419 1.5456110991 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7179,.4567,.333;-.5524,.9165,.7414;1.5449,1.5457,.0355;1.2637,-.3911,1.279;.5501,-.34,-.9509;.1351,-1.2665,-.842;.1062,.1755,-1.6996;1.6806,3.6907,-2.4364;-.2417,-.8741,3.1277;-1.7496,-2.1217,2.0866;-.477,1.1322,-2.8106;-1.42,1.3181,-2.7612;-.5064,-2.6466,-.7229;-1.0958,-2.7631,.0679;-.0155,1.9944,-2.6825;.1129,-3.3829,-.7122;-1.1747,-.7348,2.9247;-1.148,-.013,2.2753;.9185,3.2891,-2.0092;1.2447,2.8798,-1.1892;-1.9589,-2.8781,1.4861;-2.9048,-3.0367,1.5456; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF65 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 665.8238102459 22 22 22 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) -0.0204023609 0.000000 1.411396 0.000000 1.399486 2.300701 0.000000 1.382594 2.301618 2.318819 0.000000 1.520269 2.378695 2.349186 2.341819 0.000000 2.165613 2.783084 3.265982 2.557139 1.021032 0.000000 2.141202 2.634635 2.637796 3.245448 1.011643 1.678005 0.000000 4.365262 4.772950 3.275584 5.535295 4.442070 5.431876 3.921555 0.000000 3.240731 2.999604 4.313907 2.432570 4.188937 4.006883 4.952369 7.449327 0.000000 3.976380 3.531758 5.339570 3.567514 4.205851 3.586124 4.801713 8.124527 2.216793 0.000000 3.430203 3.559288 3.515570 4.698431 2.584756 3.162863 1.577876 3.367729 6.272497 6.015773 0.000000 3.858399 3.630737 4.082206 5.142712 3.147748 3.575194 2.182212 3.917790 6.393303 5.953335 0.962436 0.000000 3.499198 3.852551 4.728539 3.496904 2.547256 1.526535 3.048520 6.919619 4.247309 3.116843 4.317229 4.550632 0.000000 3.705008 3.780013 5.053822 3.558170 3.101373 2.140795 3.633820 7.458742 3.695997 2.216743 4.882861 4.976517 0.993222 0.000000 3.463469 3.629443 3.165962 4.797958 2.961094 3.747503 2.071082 2.411384 6.483679 6.534026 0.986354 1.560904 5.061630 5.600563 0.000000 4.024986 4.586961 5.186605 3.773535 3.083341 2.120436 3.692840 7.447595 4.600501 3.590676 5.013704 5.352366 0.962187 1.566464 5.728357 0.000000 3.423194 2.807269 4.576521 2.961790 4.260363 4.023254 4.883998 7.515241 0.964935 1.719434 6.071708 6.050151 4.172180 3.504515 6.342905 4.679459 0.000000 2.734019 1.889872 3.833871 2.636708 3.660430 3.596595 4.172347 6.627127 1.513164 2.200892 5.256212 5.216550 4.041906 3.526803 5.467333 4.676652 0.971277 0.000000 3.680849 3.918951 2.759039 4.947254 3.798198 4.767569 3.232666 0.961631 6.713119 7.291793 2.691065 3.149444 6.238377 6.708295 1.732541 6.844441 6.701908 5.790576 0.000000 2.909650 3.288036 1.835665 4.097716 3.302479 4.306228 2.978200 1.550204 5.910749 6.686630 2.940571 3.465638 5.815895 6.237044 2.145112 6.381940 5.986843 5.108420 0.972761 0.000000 4.428939 4.114815 5.826778 4.075919 4.321505 3.521619 4.872113 8.472379 3.108049 0.988281 6.061306 5.994823 2.653839 1.664056 6.700369 3.062576 2.697908 3.080459 7.650491 7.111463 0.000000 5.176652 4.669887 6.563452 4.944326 5.043853 4.251460 5.469501 9.063120 3.777819 1.569826 6.499982 6.302168 3.324240 2.351715 7.178899 3.784707 3.192807 3.572275 8.201757 7.726665 0.960942 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4036,-.7114,-.4516;.0888,-.9063,.9103;1.6672,-1.2453,-.7289;-.5884,-1.2252,-1.2661;.4828,.7834,-.7169;-.413,1.2725,-.747;1.1475,1.2705,-.13;4.7309,-.3194,-.0318;-2.5107,-2.0664,-.0354;-3.3577,-.1601,.7148;2.3027,1.8765,.7577;2.0974,2.0167,1.6874;-1.7306,2.0429,-.7731;-2.4671,1.6227,-.2559;3.0307,1.2116,.7298;-2.0807,2.2192,-1.6519;-2.6035,-1.6992,.8521;-1.683,-1.5316,1.113;3.9303,-.2506,.4964;3.2651,-.8145,.0653;-3.6521,.7668,.5391;-4.1224,1.0698,1.3204; 1.2353727 0.5161736 0.4370192 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= 498 RedAO= T EigKep= 4.40D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 551 552 552 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554513604431 -783.591653041156 -0.037139436725 -783.591843589643 -0.000190548487 -783.592100277338 -0.000256687696 -783.592115667590 -0.000015390251 -783.592116769225 -0.000001101635 -783.592116835653 -0.000000066428 -783.592116847639 -0.000000011987 -783.592116847678 -0.000000000039 -783.592116847777 -0.000000000098 -783.592116848 10 7.810574567057e+02 -3.191423121906e+03 9.609701404670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1324.300S Fri Sep 30 02:18:07 2022 -24.65161 -24.64790 -24.64411 -19.17446 -19.15249 -19.14952 -19.14904 -19.13686 -19.13529 -6.86200 -1.20529 -1.16405 -1.15925 -1.07492 -1.04564 -1.03940 -1.03064 -1.02784 -1.01494 -0.60163 -0.59517 -0.56968 -0.56378 -0.55701 -0.54935 -0.54250 -0.53018 -0.50811 -0.49906 -0.45775 -0.44151 -0.43591 -0.42811 -0.41532 -0.40760 -0.40411 -0.40090 -0.38809 -0.38110 -0.37563 -0.37054 -0.35189 -0.34754 -0.34367 -0.33750 -0.32913 -0.01518 0.00031 0.02279 0.02712 0.03990 0.06210 0.07045 0.08443 0.10673 0.11255 0.11869 0.12285 0.12835 0.13255 0.14133 0.14577 0.15578 0.16430 0.16611 0.17581 0.17723 0.18413 0.18771 0.19746 0.19893 0.20963 0.21635 0.21923 0.23004 0.23863 0.24023 0.24724 0.25646 0.26647 0.26922 0.27328 0.27698 0.28162 0.28372 0.29566 0.30175 0.30739 0.32394 0.32575 0.33491 0.34673 0.35845 0.36558 0.36953 0.39357 0.39740 0.40623 0.41483 0.42797 0.44943 0.45355 0.46145 0.47180 0.47354 0.48101 0.50016 0.50495 0.51848 0.52912 0.53220 0.53961 0.55066 0.56142 0.57331 0.58146 0.59614 0.61581 0.62449 0.63999 0.64313 0.65002 0.66241 0.66780 0.67547 0.69126 0.70343 0.71113 0.72585 0.74500 0.76274 0.77670 0.78250 0.79442 0.80634 0.81958 0.82913 0.84417 0.85121 0.85607 0.86434 0.88046 0.88377 0.88744 0.92216 0.93143 0.93311 0.94249 0.94837 0.95823 0.96838 1.00548 1.01195 1.01638 1.02016 1.02706 1.03283 1.04810 1.05321 1.05650 1.06958 1.08362 1.09691 1.10189 1.10578 1.11633 1.12560 1.13955 1.14712 1.15668 1.15946 1.16729 1.17764 1.18232 1.18890 1.20747 1.21968 1.23042 1.24797 1.26213 1.26828 1.27807 1.29250 1.30328 1.31203 1.31606 1.32593 1.34443 1.35175 1.36889 1.37318 1.38294 1.39475 1.39730 1.40138 1.41474 1.43055 1.44281 1.44735 1.45669 1.48044 1.49145 1.50912 1.50957 1.52301 1.53361 1.54713 1.55950 1.56786 1.58350 1.58691 1.60442 1.61446 1.63516 1.65036 1.65432 1.67896 1.68914 1.70284 1.73446 1.73827 1.74385 1.75224 1.77046 1.80173 1.82285 1.83807 1.88185 1.90626 1.93955 1.98560 2.00669 2.02452 2.07280 2.13307 2.15644 2.18661 2.19795 2.20675 2.23066 2.23730 2.26499 2.33122 2.34971 2.37499 2.50664 2.57018 2.59227 2.62845 2.65735 2.68017 2.72014 2.73321 2.74799 2.75696 2.77735 2.79200 2.81150 2.81751 2.82961 2.85932 2.90160 2.97710 3.03809 3.08519 3.11333 3.12468 3.14550 3.16680 3.17872 3.20904 3.22489 3.24405 3.26386 3.30415 3.31005 3.31646 3.32477 3.35015 3.37177 3.38540 3.39141 3.40445 3.40983 3.41245 3.43155 3.45770 3.46563 3.47371 3.47866 3.50600 3.54132 3.56788 3.59630 3.63249 3.66777 3.72947 3.73841 3.75697 3.79306 3.80762 3.82602 3.96949 3.98757 3.99207 4.00633 4.04714 4.05446 4.08652 4.13236 4.15097 4.16363 4.18948 4.20193 4.25377 4.28677 4.29208 4.30362 4.31790 4.33544 4.40255 4.60998 4.61376 4.61728 4.62854 4.63694 4.64978 4.66007 4.68098 4.70579 4.70812 4.72004 4.74475 4.75916 4.77478 4.77713 4.80760 4.81351 4.84008 4.84283 4.84964 4.89031 4.91007 4.93233 4.95313 4.98117 4.98916 5.00066 5.05304 5.06398 5.07323 5.08398 5.08618 5.09615 5.11757 5.14523 5.14663 5.16150 5.17818 5.18449 5.19331 5.22316 5.22862 5.24028 5.25275 5.27294 5.27918 5.28471 5.29580 5.36731 5.37514 5.38335 5.41139 5.41723 5.42928 5.44792 5.45550 5.46203 5.49604 5.50496 5.51762 5.53132 5.56973 5.57090 5.58510 5.58993 5.59477 5.61576 5.66299 5.67832 5.69776 5.72531 5.73007 5.75040 5.77431 5.79308 5.80022 5.83219 5.88198 5.93222 6.08895 6.40716 6.46923 6.47834 6.51698 6.53881 6.60516 6.64656 6.65026 6.65117 6.65554 6.69495 6.72244 6.74514 6.76164 6.77293 6.78433 6.87108 6.90522 6.92471 6.93656 6.94463 6.94817 6.95811 6.98532 7.00605 7.01345 7.02391 7.03284 7.05684 7.07483 7.09036 7.14322 7.18844 7.24056 7.33985 7.36485 7.43973 7.44621 7.47799 7.64639 8.02714 8.04757 14.34181 14.35492 14.37131 14.37949 14.38345 14.38634 14.39858 14.40164 14.41086 14.41677 14.42986 14.43622 14.44339 14.44768 14.45192 14.45715 14.47661 14.58758 14.64644 14.65037 14.65655 14.65962 14.66318 14.79198 14.94306 15.02856 15.03196 15.04879 15.05851 15.09371 16.01312 19.33133 19.34809 19.36358 19.37148 19.38058 19.38892 19.40308 19.43554 19.45577 19.47276 19.49060 19.56563 19.59326 19.61670 19.63689 49.97914 49.99326 50.00644 50.01644 50.02699 50.08957 66.98831 67.06907 67.08144 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 B F F F O H H H H H O H O H H H O H O H O H 1.149614 -0.417837 -0.430104 -0.353510 -1.137889 0.652266 0.595631 0.237853 0.253771 0.463949 -0.672605 0.228799 -0.726247 0.488429 0.436712 0.234693 -0.574112 0.297613 -0.622844 0.369312 -0.710129 0.236634 -0.00000 0.3369 2.6298 0.5139 2.7007 -46.4627 -62.7513 -57.0680 -4.2465 -0.9823 2.5331 8.9647 -7.3240 -1.6407 -4.2465 -0.9823 2.5331 52.2260 -10.2463 4.9652 -8.9398 10.1650 -5.4679 -12.1584 23.0490 -3.4175 1.9320 -1541.1816 -703.2949 -252.3514 -104.1487 -142.9999 -26.7764 11.9546 13.0419 7.1037 -436.1593 -327.7416 -131.2454 58.7765 37.5199 -19.7362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5921168 RMSD=2.212e-09 Dipole=-0.4358948,-0.3234306,-0.9134334 Quadrupole=1.3436748,3.2145895,-4.5582643,3.5657211,-1.1934582,-4.6076628 PG=C01 [X(B1F3H12O6)] 0 0.7179255464 0.4566692778 0.3330031764 0 -0.5524388898 0.9165065024 0.7413691352 0 1.5449359131 1.545744593 0.0354635878 0 1.263736193 -0.3911324299 1.2789888532 0 0.5501180458 -0.3400357024 -0.9508660364 0 0.1350818104 -1.2665390417 -0.842039488 0 0.1062218512 0.175489126 -1.6996065978 0 1.6806226454 3.6907446026 -2.4363806985 0 -0.2416712414 -0.8741003173 3.1277414375 0 -1.7495974525 -2.1216552369 2.0866196488 0 -0.4770091677 1.1321906592 -2.8105769787 0 -1.4200310302 1.3180895617 -2.7612394457 0 -0.5064114607 -2.6466150412 -0.7229388745 0 -1.0958348831 -2.763128572 0.0679427973 0 -0.0154781623 1.9944372847 -2.6824584655 0 0.1129454035 -3.3828786642 -0.7121663967 0 -1.1746539931 -0.73475014 2.9247052536 0 -1.1480315701 -0.0129953324 2.2752897221 0 0.9184511174 3.289101536 -2.0091679764 0 1.2446591887 2.8797725026 -1.1892274238 0 -1.9588697896 -2.8781087286 1.48605142 0 -2.9047666782 -3.0366683419 1.5456110991