Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-BF3 CONF38 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:.5853,.3244,.4104;-.6436,-.0794,.9674;.54,1.6511,.0582;1.6164,.0577,1.2996;.8374,-.4902,-.8406;1.0504,-1.4711,-.6711;.0934,-.395,-1.5567;-.9478,2.7496,-1.9;-2.0391,1.3364,.8994;.1885,-2.4869,2.6102;-1.0059,-.1774,-2.5047;-1.7553,-.7573,-2.3515;1.3272,-2.934,-.2847;2.226,-3.2092,-.4787;-1.3415,.7552,-2.3757;1.2398,-2.9529,.6979;-2.5349,2.1298,.6619;-2.0829,2.8386,1.1251;-1.7788,2.2741,-1.9792;-2.1428,2.2666,-1.0681;1.1154,-2.5673,2.3717;1.431,-1.6552,2.3319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212275/Gau-4295.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212275/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF38/ #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 CONF38 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 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 20 20 22 1.4084 1.3734 1.3875 1.514 1.018 1.037 1.5381 1.4679 0.9606 0.9652 0.9604 0.9599 0.9994 0.9598 0.9866 1.6296 1.7222 0.9598 1.7791 0.9812 0.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 15 20 20 16 22 22 110.4599 109.8721 108.5329 111.9956 108.2617 107.6021 114.5618 113.683 110.7115 113.0774 107.8419 106.322 112.979 104.6259 106.1822 104.2635 100.9102 107.9805 104.4383 104.3666 108.5595 109.2622 104.2704 98.4973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 15 16 20 6 7 15 16 20 13 11 19 21 19 13 11 19 21 19 22 9 1 1 1 22 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7275 172.4007 166.417 170.2709 177.8376 178.5837 180.1846 183.6491 181.4573 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 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 15 8 15 -70.2323 58.4549 169.8443 -61.4685 48.6153 177.3025 -84.773 31.4595 45.2835 161.516 -112.6539 1.7773 118.5931 -126.9758 44.2642 -65.3147 164.1015 54.5226 76.0851 -30.409 -167.3185 86.1874 -85.096 23.1343 22.5699 130.8002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 677.7150089237 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= 2.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00135 0.00328 0.00443 0.00593 0.00768 0.01055 0.01464 0.01772 0.02032 0.02456 0.02505 0.02778 0.02963 0.03269 0.03521 0.04060 0.04265 0.04581 0.05907 0.06340 0.06743 0.07087 0.07242 0.08004 0.08633 0.09630 0.10044 0.10831 0.11653 0.12003 0.12383 0.13188 0.14564 0.15149 0.15839 0.16852 0.18243 0.23911 0.24460 0.25168 0.27553 0.33095 0.39663 0.41752 0.43462 0.48459 0.49266 0.49925 0.50701 0.51895 0.54159 0.55196 0.55256 0.55492 0.55617 0.56212 0.58582 1.78021 3.13726 -4.83549874e-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 A34 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 2.67903 2.61349 2.63950 2.86607 1.90951 1.93766 2.97960 2.86903 1.82628 1.83675 1.81834 1.81814 1.88684 1.81829 1.86597 3.15130 3.26822 1.81673 3.43503 1.84983 1.83749 1.93239 1.90749 1.89568 1.97601 1.88033 1.86918 2.00628 2.01083 1.94797 2.07138 1.86099 1.86591 2.06946 1.83977 1.86518 1.85804 1.79551 2.18979 1.80307 1.81140 1.82708 2.09398 1.84871 1.75453 3.05520 3.11056 2.91857 2.85884 2.83154 3.10330 3.05412 3.15523 3.21433 3.00846 -1.19092 1.11144 2.99828 -0.98254 0.86725 -3.11357 -1.70939 0.38772 0.63838 2.73549 -2.18638 -0.11215 1.78903 -2.41993 0.49817 -1.36336 2.68151 0.81998 1.67897 -0.27419 -2.45262 1.87741 -0.76072 1.05990 1.30792 3.12853 0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00001 -0.00005 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00005 0.00014 -0.00001 -0.00020 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00006 0.00007 -0.00020 0.00010 -0.00000 0.00003 0.00022 0.00000 0.00004 0.00006 -0.00029 -0.00007 -0.00002 -0.00033 -0.00035 -0.00004 -0.00033 -0.00011 -0.00010 -0.00001 -0.00007 0.00010 -0.00005 -0.00005 0.00005 -0.00005 -0.00016 -0.00007 -0.00014 -0.00009 -0.00016 -0.00009 -0.00016 0.00047 0.00038 0.00030 0.00021 0.00011 0.00029 0.00028 0.00046 -0.00033 -0.00020 -0.00054 -0.00041 -0.00076 -0.00032 -0.00061 -0.00017 0.00041 0.00028 0.00043 0.00029 0.00011 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00008 0.00008 0.00000 0.00009 0.00002 0.00000 -0.00003 0.00000 -0.00006 0.00001 0.00004 0.00003 -0.00000 0.00007 0.00005 0.00008 -0.00004 -0.00003 0.00013 0.00002 0.00004 -0.00005 0.00008 -0.00015 -0.00008 -0.00003 -0.00019 -0.00017 -0.00003 -0.00006 -0.00012 0.00005 0.00000 0.00007 -0.00001 0.00004 0.00003 0.00007 -0.00020 0.00020 0.00003 0.00018 0.00008 0.00023 0.00002 0.00017 -0.00004 -0.00005 0.00009 0.00008 -0.00018 -0.00006 -0.00033 -0.00022 -0.00016 -0.00006 -0.00011 -0.00001 -0.00015 -0.00001 0.00010 0.00023 0.00013 0.00001 0.00000 -0.00012 0.00010 -0.00003 -0.00003 -0.00006 -0.00002 0.00001 -0.00003 -0.00007 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00022 -0.00000 -0.00011 0.00002 -0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00006 0.00003 -0.00011 0.00001 0.00012 -0.00012 0.00006 -0.00003 0.00016 0.00024 0.00004 -0.00001 0.00013 -0.00043 -0.00016 -0.00005 -0.00051 -0.00052 -0.00007 -0.00039 -0.00023 -0.00006 -0.00000 -0.00000 0.00009 -0.00001 -0.00002 0.00012 -0.00025 0.00005 -0.00004 0.00004 -0.00001 0.00007 -0.00006 0.00002 0.00043 0.00033 0.00039 0.00029 -0.00007 0.00023 -0.00006 0.00024 -0.00049 -0.00026 -0.00065 -0.00042 -0.00090 -0.00034 -0.00051 0.00005 0.00054 0.00029 0.00043 0.00018 2.67913 2.61346 2.63947 2.86602 1.90949 1.93767 2.97957 2.86896 1.82629 1.83675 1.81834 1.81814 1.88685 1.81829 1.86596 3.15133 3.26844 1.81672 3.43492 1.84986 1.83749 1.93236 1.90747 1.89564 1.97601 1.88039 1.86921 2.00617 2.01084 1.94809 2.07126 1.86106 1.86587 2.06963 1.84002 1.86522 1.85803 1.79564 2.18935 1.80292 1.81135 1.82656 2.09346 1.84865 1.75414 3.05497 3.11050 2.91856 2.85884 2.83164 3.10329 3.05410 3.15535 3.21408 3.00851 -1.19096 1.11148 2.99827 -0.98248 0.86719 -3.11355 -1.70896 0.38805 0.63877 2.73578 -2.18645 -0.11192 1.78897 -2.41969 0.49768 -1.36362 2.68086 0.81956 1.67807 -0.27453 -2.45313 1.87747 -0.76017 1.06019 1.30835 3.12871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.001564 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.417590e-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 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 20 20 22 1.4177 1.383 1.3968 1.5167 1.0105 1.0254 1.5767 1.5182 0.9664 0.972 0.9622 0.9621 0.9985 0.9622 0.9874 1.6676 1.7295 0.9614 1.8177 0.9789 0.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 15 20 20 16 22 22 110.718 109.291 108.6147 113.217 107.735 107.096 114.9514 115.2121 111.6103 118.6814 106.6271 106.9086 118.5715 105.4111 106.867 106.4577 102.8749 125.4656 103.3085 103.7854 104.6838 119.9761 105.9234 100.5273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 15 16 20 6 7 15 16 13 11 19 21 19 13 11 19 21 22 9 1 1 1 22 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.0499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2219 167.2217 163.7997 162.2356 177.806 174.9882 180.7813 184.1674 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 15 8 -68.2349 63.6808 171.7887 -56.2956 49.6899 -178.3944 -97.941 22.2145 36.5767 156.7322 -125.2703 -6.426 102.5037 -138.652 28.5429 -78.1149 153.6392 46.9814 96.1979 -15.7098 -140.5246 107.5678 -43.5858 60.7276 74.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0216014856 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:.5853,.3244,.4104;-.6436,-.0794,.9674;.54,1.6511,.0582;1.6164,.0577,1.2996;.8374,-.4902,-.8406;1.0504,-1.4711,-.6711;.0934,-.395,-1.5567;-.9478,2.7496,-1.9;-2.0391,1.3364,.8994;.1885,-2.4869,2.6102;-1.0059,-.1774,-2.5047;-1.7553,-.7574,-2.3515;1.3272,-2.934,-.2847;2.226,-3.2092,-.4787;-1.3415,.7552,-2.3757;1.2398,-2.9529,.6979;-2.5349,2.1298,.6619;-2.0829,2.8386,1.125;-1.7788,2.2741,-1.9792;-2.1428,2.2666,-1.0681;1.1154,-2.5673,2.3717;1.431,-1.6552,2.3319; 0.000000 1.408365 0.000000 1.373429 2.285184 0.000000 1.387463 2.288449 2.288836 0.000000 1.513984 2.372994 2.341285 2.342576 0.000000 2.147026 2.737012 3.246647 2.557598 1.017983 0.000000 2.151447 2.648346 2.644526 3.268457 1.036983 1.690650 0.000000 3.683755 4.039491 2.693440 4.905001 3.847859 4.828876 3.330240 0.000000 2.854977 1.989089 2.730994 3.893337 3.826080 4.460277 3.684845 3.320366 0.000000 3.591689 3.031138 4.874409 3.198743 4.039327 3.541400 4.663534 7.003916 4.744177 0.000000 3.358783 3.492308 3.507322 4.626525 2.502992 3.043792 1.467884 2.989352 3.866179 5.737895 0.000000 3.778377 3.565115 4.107923 5.036164 3.012643 3.347407 2.044681 3.626935 3.877229 5.602508 0.959910 0.000000 3.413280 3.687888 4.664802 3.397647 2.553610 1.538134 3.096263 6.331542 5.565115 3.142730 4.239224 4.302429 0.000000 3.996024 4.485669 5.172340 3.769150 3.074362 2.107057 3.691822 6.899298 6.383771 3.770154 4.872556 5.036761 0.959781 0.000000 3.414680 3.515575 3.204057 4.768982 2.941945 3.685565 2.013101 2.087821 3.398639 6.140946 0.999449 1.568301 5.010398 5.660514 0.000000 3.354378 3.446371 4.700658 3.093220 2.931505 2.026208 3.597281 6.637306 5.402855 2.231503 4.796222 4.805169 0.986570 1.556368 5.464422 0.000000 3.613638 2.924158 3.169906 4.683323 4.527106 5.253390 4.266713 3.076726 0.965240 5.703272 4.205753 4.245474 6.438461 7.243720 3.541270 6.331218 0.000000 3.735153 3.257447 3.070479 4.631276 4.844928 5.622954 4.731198 3.232228 1.519648 5.977157 4.840577 5.012432 6.851194 7.596967 4.140689 6.690671 0.959763 0.000000 3.885921 3.938248 3.148893 5.214430 3.972711 4.872624 3.287501 0.960644 3.038703 6.899331 2.623575 3.054330 6.296253 6.953843 1.629575 6.603088 2.751017 3.169811 0.000000 3.660640 3.448748 2.973935 4.961493 4.066122 4.932004 3.510455 1.534084 2.178744 6.446744 3.054389 3.307790 6.300816 7.029736 2.153185 6.465595 1.779097 2.267273 0.981228 0.000000 3.534077 3.355017 4.845479 2.879474 3.835421 3.234830 4.603873 7.125587 5.230452 0.960431 5.830191 5.815903 2.689881 3.125679 6.293846 1.722173 6.189587 6.403685 7.123622 6.768606 0.000000 2.885502 2.940956 4.110394 2.008503 3.431364 3.032559 4.300965 6.555150 4.800351 1.520872 5.613851 5.735178 2.914186 3.308487 5.971398 2.095414 5.730917 5.830793 6.657904 6.301730 0.966033 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:.2592,-.4659,.6259;.1006,-.8956,-.7059;-.8841,-.7072,1.3477;1.3689,-1.0787,1.1901;.5124,1.0267,.6231;1.4208,1.3011,.2546;-.2454,1.5769,.1777;-3.2762,.4883,1.0261;-1.7388,-1.5359,-1.1102;2.9781,-1.3077,-1.5649;-1.3791,2.2581,-.4589;-1.3017,2.3046,-1.4145;2.8052,1.5864,-.3521;3.4263,1.9469,.2846;-2.2026,1.7243,-.2695;3.1542,.6989,-.6046;-2.6902,-1.692,-1.0641;-2.7858,-2.3732,-.3947;-3.4114,.695,.0978;-3.2504,-.1542,-.3667;3.4532,-.9865,-.7945;2.9363,-1.3085,-.0446; 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0.000000 1.417681 0.000000 1.383000 2.304288 0.000000 1.396763 2.295457 2.320918 0.000000 1.516660 2.383849 2.343253 2.344509 0.000000 2.148094 2.733086 3.248532 2.564822 1.010470 0.000000 2.162525 2.710922 2.622763 3.272264 1.025367 1.683925 0.000000 3.209230 3.558510 2.161808 4.427289 3.565838 4.540402 3.148409 0.000000 2.887348 1.831929 3.011028 3.989075 3.668487 4.189750 3.503931 3.105016 0.000000 3.882990 3.451458 5.169603 3.279873 4.340101 3.812169 5.087117 6.914743 4.968928 0.000000 3.431011 3.676762 3.486973 4.691729 2.540957 3.103235 1.518223 2.969374 3.749893 6.371400 0.000000 4.008905 3.953264 4.222083 5.271384 3.139728 3.495959 2.152387 3.628000 3.822698 6.496937 0.962117 0.000000 3.446811 3.697750 4.706040 3.430214 2.584487 1.576737 3.136344 6.071981 5.222474 3.301559 4.360352 4.510396 0.000000 4.146577 4.578877 5.334298 3.966901 3.177591 2.205238 3.739814 6.733296 6.138228 3.897181 4.935125 5.129997 0.962197 0.000000 3.443457 3.635262 3.154583 4.794203 2.956067 3.708678 2.041929 2.111117 3.349612 6.707815 0.998473 1.575252 5.087409 5.719889 0.000000 3.406496 3.515654 4.757539 3.105731 2.972643 2.070894 3.679281 6.338843 5.163555 2.362172 4.995938 5.157130 0.987431 1.565948 5.608667 0.000000 3.707677 2.781731 3.582832 4.882638 4.367646 4.951687 4.020316 3.062143 0.971968 5.910619 3.909637 3.892549 6.030433 6.938965 3.345142 6.047840 0.000000 4.312657 3.308005 4.135172 5.345559 5.164621 5.731629 4.911961 3.687233 1.548681 6.207084 4.864508 4.847097 6.751511 7.676273 4.263826 6.662196 0.961371 0.000000 3.727326 3.821165 2.926069 5.053356 3.883977 4.785636 3.249186 0.966426 3.031051 7.228430 2.650498 3.117960 6.253605 6.951532 1.667595 6.588190 2.760595 3.466111 0.000000 3.674538 3.415278 3.044291 5.002866 4.051449 4.875385 3.490018 1.530703 2.244160 6.849015 3.022785 3.286983 6.246039 7.033956 2.136977 6.476036 1.817738 2.501255 0.978889 0.000000 3.535661 3.459236 4.846963 2.771747 3.825063 3.233288 4.671131 6.699807 5.166273 0.962222 6.059824 6.283080 2.690182 3.168480 6.458092 1.729468 6.126845 6.526054 7.075906 6.823237 0.000000 2.794017 2.908338 4.022519 1.861853 3.347361 2.982926 4.259689 5.981707 4.681834 1.544257 5.693336 6.035985 2.931189 3.460042 5.982046 2.133314 5.652040 6.038651 6.448185 6.229560 0.972356 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:.2808,-.4348,.7111;.0866,-1.0397,-.5562;-.8206,-.6359,1.5231;1.4706,-.9067,1.2702;.4428,1.0602,.5143;1.2924,1.3386,.0433;-.377,1.5416,.13;-2.876,-.0721,1.1612;-1.5446,-1.4433,-1.2859;3.4236,-1.5269,-1.2907;-1.668,2.1844,-.3442;-1.7729,2.3726,-1.2819;2.6404,1.6294,-.7212;3.2667,2.247,-.3311;-2.4071,1.5637,-.0882;3.0995,.7575,-.7846;-2.4809,-1.4458,-1.5468;-2.7117,-2.3621,-1.724;-3.3628,.291,.4094;-3.2551,-.3876,-.2878;3.543,-.9003,-.5703;2.9123,-1.165,.1208; 1.2138091 0.5428631 0.4884409 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= 2.34D-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 5.86448061e-01 1.48186364e-01 -3.97497179e-01 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 0.003515210 -0.000970012 -0.002705670 -0.007718695 -0.001581620 0.002855659 -0.002095207 0.008051705 -0.004139138 0.005158862 -0.005462291 0.005500002 0.000003178 -0.001635099 -0.002131206 -0.000840935 0.003703459 -0.000053822 0.002288958 -0.000230985 0.003113282 0.002740024 0.002397479 0.000439010 0.003394637 -0.004730203 0.001601034 -0.003270589 -0.000150845 0.002112995 0.000471606 0.000253601 -0.001698088 -0.002437948 -0.001951688 -0.000847420 -0.001161853 -0.000041121 -0.001040018 0.002617339 -0.002228431 -0.001058581 -0.001227658 0.000147205 -0.000562512 0.000451564 -0.001169568 0.001861560 -0.002669074 0.000313866 -0.002986578 0.000838837 0.002725732 0.002359380 -0.001148121 -0.001004721 -0.002274961 -0.001144276 0.000804465 0.001715969 0.000787961 -0.002669891 -0.001983054 0.001446179 0.005428965 -0.000077842 0.008051705 0.002716446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549106028061 -783.549106590981 -0.000000562921 -783.549106581600 0.000000009381 -783.549106603854 -0.000000022254 -783.549106604042 -0.000000000188 -783.549106604068 -0.000000000026 -783.549106604 6 7.811806787382e+02 -3.211295552752e+03 9.705937669793e+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) PT13684.500S Fri Sep 30 01:58:22 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 0.823635 -0.391824 -0.338103 -0.357751 -0.848485 0.523810 0.552211 0.258534 0.290252 0.259031 -0.699351 0.271681 -0.687308 0.282931 0.441520 0.416153 -0.571121 0.259976 -0.657251 0.424167 -0.539616 0.286909 -0.00000 -24.65963 -24.65955 -24.65382 -19.18107 -19.15795 -19.15375 -19.14881 -19.14356 -19.12838 -6.88016 -1.21683 -1.17437 -1.17101 -1.08175 -1.05171 -1.04063 -1.03635 -1.03287 -1.01380 -0.60951 -0.60600 -0.57556 -0.56351 -0.56276 -0.55977 -0.54438 -0.53215 -0.51894 -0.51026 -0.45720 -0.44459 -0.43601 -0.43033 -0.42169 -0.41617 -0.41157 -0.40700 -0.39771 -0.38631 -0.38290 -0.37661 -0.35793 -0.34852 -0.34689 -0.33664 -0.32332 -0.01898 0.00137 0.01379 0.03413 0.03835 0.06627 0.07710 0.08356 0.10090 0.10915 0.11818 0.13020 0.13664 0.14202 0.14448 0.14907 0.15788 0.16775 0.17110 0.17249 0.17739 0.18614 0.18675 0.19859 0.20193 0.21033 0.21275 0.22178 0.23697 0.24391 0.24532 0.25644 0.26422 0.26954 0.27797 0.28092 0.28140 0.29207 0.29772 0.30723 0.31190 0.32270 0.33591 0.34471 0.34997 0.35839 0.36933 0.37703 0.38831 0.40689 0.42458 0.45015 0.46584 0.47526 0.48266 0.48980 0.50371 0.50489 0.51079 0.53639 0.54033 0.55095 0.56218 0.57092 0.58272 0.59237 0.60199 0.61573 0.63665 0.65093 0.67934 0.75567 0.91369 0.92058 0.92661 0.94681 0.95203 0.96951 0.97705 0.97748 0.99217 0.99493 1.00407 1.02456 1.03001 1.05008 1.05789 1.06911 1.07916 1.09513 1.10694 1.15766 1.21088 1.21844 1.24375 1.25046 1.25909 1.28432 1.30217 1.30529 1.31837 1.33186 1.33679 1.36253 1.36456 1.37798 1.38476 1.39003 1.39590 1.40724 1.41596 1.42898 1.43603 1.44683 1.46448 1.49364 1.50614 1.51540 1.54357 1.55935 1.57166 1.59068 1.60934 1.61228 1.62885 1.67009 1.70266 1.71464 1.72838 1.74395 1.77998 1.80438 1.87329 1.93831 1.94938 1.98850 2.00235 2.01604 2.02725 2.03216 2.05779 2.10876 2.18578 2.22936 2.24869 2.26774 2.28541 2.29997 2.33424 2.35362 2.38707 2.41878 2.47008 2.51227 2.52322 2.54059 2.63972 2.65552 2.66897 2.68404 2.70589 2.76554 2.80435 2.83603 3.07036 3.07562 3.09645 3.10563 3.13049 3.13100 3.13575 3.16984 3.18546 3.20973 3.22668 3.25625 3.27496 3.27972 3.29341 3.30179 3.33274 3.44118 3.62970 3.65501 3.68561 3.69579 3.72188 3.74818 3.77665 3.79312 3.79971 3.81356 3.82462 3.83038 3.85690 3.86840 3.87968 3.88994 3.89486 3.90311 3.91624 3.94912 3.97101 4.07571 4.24093 4.25769 4.37753 4.63685 4.65680 4.95334 4.96036 4.97125 4.97616 5.01183 5.05309 5.32581 5.35145 5.35418 5.36830 5.40891 5.50777 5.60114 5.62317 5.62876 5.63836 5.64943 5.77217 6.29061 6.33810 6.35060 6.39287 6.43378 6.44159 6.51113 6.63399 6.67049 14.53155 49.84387 49.85883 49.87551 49.88718 49.92610 49.94108 66.81983 66.82637 66.84564 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 0.835760 -0.378296 -0.340395 -0.349605 -0.837360 0.524109 0.559768 0.268898 0.298123 0.266898 -0.683285 0.270521 -0.683842 0.285610 0.399160 0.410765 -0.617832 0.284629 -0.596214 0.363661 -0.575199 0.294126 -0.00000 7.47513776e-01 -1.05957158e-01 -1.20299382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9000 -0.2693 -3.0577 3.6100 -61.7061 -50.9723 -62.5251 7.9093 0.6552 3.3645 -3.3050 7.4289 -4.1240 7.9093 0.6552 3.3645 41.5407 -22.3870 -3.7909 7.0434 -4.6428 -16.1472 -2.5708 -3.5852 -22.0603 11.5874 -1954.4848 -548.5464 -371.3876 141.2848 8.5228 77.7500 20.2053 -17.0585 8.2280 -275.8254 -330.3900 -131.7608 34.5827 39.3176 -21.3609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491066 8.53E-9 1.516E-5 -1.5855661,1.6829495,-0.0973835,-3.4811881,-4.7731247,5.1444953 C01 [X(B1F3H12O6)] -0.6005559 -1.0959994 0.674771 0.000077977 0.000025511 -0.000018739 -0.000038467 -0.000003221 0.000018954 -0.000004283 -0.000028392 0.000018718 -0.000027938 0.000015358 -0.000021162 -0.000021471 0.000002236 0.000007399 -0.000003306 -0.000006055 0.000002074 0.000005051 0.000000219 -0.000006572 0.000002713 -0.000005927 0.000001546 -0.000002244 -0.000002615 0.000012179 -0.000005355 -0.000002419 -0.000008687 0.000013808 0.000000030 0.000001847 -0.000002284 0.000007413 -0.000001188 0.000014565 0.000009734 -0.000001956 -0.000007035 -0.000004088 0.000004431 -0.000006802 -0.000017979 0.000003179 -0.000006519 0.000001177 -0.000010240 -0.000003113 -0.000010333 -0.000008700 0.000005770 0.000000772 0.000000067 0.000002533 0.000027236 -0.000003469 -0.000001870 -0.000006789 -0.000004437 0.000011610 0.000005419 0.000012893 -0.000003340 -0.000007287 0.000001863 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:.7284,.3935,.3114;-.4796,.1748,1.0205;.786,1.6891,-.169;1.8104,.061,1.1297;.7664,-.5433,-.8807;.8607,-1.5227,-.6504;.0335,-.389,-1.581;-.599,2.6938,-1.4902;-2.0119,1.1561,.8078;.7003,-2.3392,3.0699;-1.0204,-.0234,-2.6109;-1.8447,-.5194,-2.6241;.9845,-3.0127,-.1497;1.6995,-3.5563,-.495;-1.2591,.9324,-2.4485;1.1173,-2.9512,.8268;-2.7425,1.6897,.4525;-3.086,2.2051,1.1878;-1.4646,2.4803,-1.8633;-2.0378,2.3742,-1.0769;1.4133,-2.3576,2.424;1.6233,-1.4278,2.2319; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-BF3 CONF38 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:.7284,.3935,.3114;-.4796,.1748,1.0205;.786,1.6891,-.169;1.8104,.061,1.1297;.7664,-.5433,-.8807;.8607,-1.5227,-.6504;.0335,-.389,-1.581;-.599,2.6938,-1.4902;-2.0119,1.1561,.8078;.7003,-2.3392,3.0699;-1.0204,-.0234,-2.6109;-1.8447,-.5194,-2.6241;.9845,-3.0127,-.1497;1.6995,-3.5563,-.495;-1.2591,.9324,-2.4485;1.1173,-2.9512,.8268;-2.7425,1.6897,.4525;-3.086,2.2051,1.1878;-1.4646,2.4803,-1.8633;-2.0378,2.3742,-1.0769;1.4133,-2.3576,2.424;1.6233,-1.4278,2.2319; Optimization 6Agua-BF3 CONF38 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/CONF38/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 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 20 20 22 1.4177 1.383 1.3968 1.5167 1.0105 1.0254 1.5767 1.5182 0.9664 0.972 0.9622 0.9621 0.9985 0.9622 0.9874 1.6676 1.7295 0.9614 1.8177 0.9789 0.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 15 20 20 16 22 22 110.718 109.291 108.6147 113.217 107.735 107.096 114.9514 115.2121 111.6103 118.6814 106.6271 106.9086 118.5715 105.4111 106.867 106.4577 102.8749 125.4656 103.3085 103.7854 104.6838 119.9761 105.9234 100.5273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 15 16 20 6 7 15 16 20 13 11 19 21 19 13 11 19 21 19 22 9 1 1 1 22 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.0499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2219 167.2217 163.7997 162.2356 177.806 174.9882 180.7813 184.1674 172.3723 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 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 15 8 15 -68.2349 63.6808 171.7887 -56.2956 49.6899 -178.3944 -97.941 22.2145 36.5767 156.7322 -125.2703 -6.426 102.5037 -138.652 28.5429 -78.1149 153.6392 46.9814 96.1979 -15.7098 -140.5246 107.5678 -43.5858 60.7276 74.9384 179.2518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00082 0.00127 0.00286 0.00388 0.00521 0.00546 0.00769 0.00808 0.01049 0.01358 0.01463 0.01567 0.01695 0.01789 0.02124 0.02268 0.02429 0.02490 0.02623 0.02865 0.02947 0.03360 0.03453 0.03535 0.03730 0.04463 0.05405 0.06018 0.06598 0.06843 0.07876 0.08266 0.09900 0.10074 0.10651 0.11048 0.13508 0.14313 0.18873 0.19815 0.23652 0.27946 0.30858 0.34897 0.36967 0.38279 0.40400 0.42197 0.45464 0.48695 0.49246 0.49313 0.52362 0.53960 0.53983 0.54020 0.54291 0.99898 1.93689 Angle between quadratic step and forces= 73.10 degrees. 1 2 3 0.00182604 0.00000186 0.00000000 0.00000143 0.00000022 0.00000022 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 A34 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 2.67903 2.61349 2.63950 2.86607 1.90951 1.93766 2.97960 2.86903 1.82628 1.83675 1.81834 1.81814 1.88684 1.81829 1.86597 3.15130 3.26822 1.81673 3.43503 1.84983 1.83749 1.93239 1.90749 1.89568 1.97601 1.88033 1.86918 2.00628 2.01083 1.94797 2.07138 1.86099 1.86591 2.06946 1.83977 1.86518 1.85804 1.79551 2.18979 1.80307 1.81140 1.82708 2.09398 1.84871 1.75453 3.05520 3.11056 2.91857 2.85884 2.83154 3.10330 3.05412 3.15523 3.21433 3.00846 -1.19092 1.11144 2.99828 -0.98254 0.86725 -3.11357 -1.70939 0.38772 0.63838 2.73549 -2.18638 -0.11215 1.78903 -2.41993 0.49817 -1.36336 2.68151 0.81998 1.67897 -0.27419 -2.45262 1.87741 -0.76072 1.05990 1.30792 3.12853 0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00011 -0.00020 -0.00007 0.00001 -0.00001 -0.00024 -0.00011 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00002 -0.00000 0.00053 0.00019 0.00001 0.00043 -0.00000 -0.00002 -0.00006 -0.00008 -0.00010 0.00007 0.00008 0.00010 0.00002 0.00039 0.00014 0.00005 0.00002 -0.00014 0.00096 0.00001 0.00011 -0.00012 0.00052 -0.00119 -0.00029 -0.00001 -0.00121 -0.00198 -0.00022 -0.00020 -0.00042 0.00023 -0.00017 0.00017 0.00026 -0.00020 0.00010 0.00039 -0.00055 -0.00024 0.00077 0.00141 0.00086 0.00150 0.00067 0.00132 -0.00067 -0.00076 -0.00009 -0.00017 -0.00068 -0.00002 -0.00130 -0.00064 -0.00021 0.00021 -0.00031 0.00011 -0.00210 -0.00098 -0.00076 0.00036 0.00205 0.00154 0.00190 0.00139 0.00031 -0.00011 -0.00020 -0.00007 0.00001 -0.00001 -0.00024 -0.00011 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00002 -0.00000 0.00053 0.00019 0.00001 0.00043 -0.00000 -0.00002 -0.00006 -0.00008 -0.00010 0.00007 0.00008 0.00010 0.00002 0.00039 0.00014 0.00005 0.00002 -0.00014 0.00096 0.00001 0.00011 -0.00012 0.00052 -0.00119 -0.00029 -0.00001 -0.00121 -0.00198 -0.00022 -0.00020 -0.00042 0.00023 -0.00017 0.00016 0.00026 -0.00020 0.00010 0.00039 -0.00055 -0.00024 0.00077 0.00141 0.00086 0.00150 0.00067 0.00132 -0.00067 -0.00076 -0.00009 -0.00017 -0.00068 -0.00002 -0.00130 -0.00064 -0.00021 0.00021 -0.00031 0.00011 -0.00210 -0.00098 -0.00076 0.00036 0.00205 0.00154 0.00190 0.00139 2.67934 2.61338 2.63930 2.86601 1.90952 1.93765 2.97936 2.86892 1.82629 1.83678 1.81835 1.81815 1.88679 1.81827 1.86597 3.15183 3.26841 1.81674 3.43545 1.84983 1.83746 1.93233 1.90741 1.89558 1.97608 1.88041 1.86927 2.00630 2.01122 1.94811 2.07143 1.86101 1.86577 2.07042 1.83978 1.86529 1.85792 1.79603 2.18859 1.80279 1.81138 1.82587 2.09200 1.84850 1.75433 3.05477 3.11079 2.91840 2.85901 2.83180 3.10310 3.05422 3.15562 3.21378 3.00822 -1.19016 1.11285 2.99913 -0.98104 0.86792 -3.11225 -1.71007 0.38696 0.63829 2.73532 -2.18706 -0.11217 1.78773 -2.42057 0.49795 -1.36315 2.68120 0.82009 1.67687 -0.27517 -2.45337 1.87778 -0.75866 1.06143 1.30982 3.12992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.006471 0.001826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.640776e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 675.9933010883 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) -0.0213006581 0.000000 1.417681 0.000000 1.383000 2.304288 0.000000 1.396763 2.295457 2.320918 0.000000 1.516660 2.383849 2.343253 2.344509 0.000000 2.148094 2.733086 3.248532 2.564822 1.010470 0.000000 2.162525 2.710922 2.622763 3.272264 1.025367 1.683925 0.000000 3.209230 3.558510 2.161808 4.427289 3.565838 4.540402 3.148409 0.000000 2.887348 1.831929 3.011028 3.989075 3.668487 4.189750 3.503931 3.105016 0.000000 3.882990 3.451458 5.169603 3.279873 4.340101 3.812169 5.087117 6.914743 4.968928 0.000000 3.431011 3.676762 3.486973 4.691729 2.540957 3.103235 1.518223 2.969374 3.749893 6.371400 0.000000 4.008905 3.953264 4.222083 5.271384 3.139728 3.495959 2.152387 3.628000 3.822698 6.496937 0.962117 0.000000 3.446811 3.697750 4.706040 3.430214 2.584487 1.576737 3.136344 6.071981 5.222474 3.301559 4.360352 4.510396 0.000000 4.146577 4.578877 5.334298 3.966901 3.177591 2.205238 3.739814 6.733296 6.138228 3.897181 4.935125 5.129997 0.962197 0.000000 3.443457 3.635262 3.154583 4.794203 2.956067 3.708678 2.041929 2.111117 3.349612 6.707815 0.998473 1.575252 5.087409 5.719889 0.000000 3.406496 3.515654 4.757539 3.105731 2.972643 2.070894 3.679281 6.338843 5.163555 2.362172 4.995938 5.157130 0.987431 1.565948 5.608667 0.000000 3.707677 2.781731 3.582832 4.882638 4.367646 4.951687 4.020316 3.062143 0.971968 5.910619 3.909637 3.892549 6.030433 6.938965 3.345142 6.047840 0.000000 4.312657 3.308005 4.135172 5.345559 5.164621 5.731629 4.911961 3.687233 1.548681 6.207084 4.864508 4.847097 6.751511 7.676273 4.263826 6.662196 0.961371 0.000000 3.727326 3.821165 2.926069 5.053356 3.883977 4.785636 3.249186 0.966426 3.031051 7.228430 2.650498 3.117960 6.253605 6.951532 1.667595 6.588190 2.760595 3.466111 0.000000 3.674538 3.415278 3.044291 5.002866 4.051449 4.875385 3.490018 1.530703 2.244160 6.849015 3.022785 3.286983 6.246039 7.033956 2.136977 6.476036 1.817738 2.501255 0.978889 0.000000 3.535661 3.459236 4.846963 2.771747 3.825063 3.233288 4.671131 6.699807 5.166273 0.962222 6.059824 6.283080 2.690182 3.168480 6.458092 1.729468 6.126845 6.526054 7.075906 6.823237 0.000000 2.794017 2.908338 4.022519 1.861853 3.347361 2.982926 4.259689 5.981707 4.681834 1.544257 5.693336 6.035985 2.931189 3.460042 5.982046 2.133314 5.652040 6.038651 6.448185 6.229560 0.972356 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:.2808,-.4348,.7111;.0866,-1.0397,-.5562;-.8206,-.6359,1.5231;1.4706,-.9067,1.2702;.4428,1.0602,.5143;1.2924,1.3386,.0433;-.377,1.5416,.13;-2.876,-.0721,1.1612;-1.5446,-1.4433,-1.2859;3.4236,-1.5269,-1.2907;-1.668,2.1844,-.3442;-1.7729,2.3726,-1.2819;2.6404,1.6294,-.7212;3.2667,2.247,-.3311;-2.4071,1.5637,-.0882;3.0995,.7575,-.7846;-2.4809,-1.4458,-1.5468;-2.7117,-2.3621,-1.724;-3.3628,.291,.4094;-3.2551,-.3876,-.2878;3.543,-.9003,-.5703;2.9123,-1.165,.1208; 1.2138091 0.5428631 0.4884409 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= 2.34D-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 -783.549106604084 -783.549106604 1 7.811806757490e+02 -3.211295533202e+03 9.705937504190e+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= 3.09D+01 1.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.35D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.60D-02 1.90D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.89D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.96D-07 4.53D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.69D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.32D-13 4.04D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.46D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.028 0.324 65.922 -1.280 0.067 59.491 79.881 0.872 76.914 -0.753 0.348 74.846 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3399S Fri Sep 30 02:06:50 2022 -24.65963 -24.65955 -24.65382 -19.18107 -19.15795 -19.15375 -19.14881 -19.14356 -19.12838 -6.88016 -1.21683 -1.17437 -1.17101 -1.08175 -1.05171 -1.04063 -1.03635 -1.03287 -1.01380 -0.60951 -0.60600 -0.57556 -0.56351 -0.56276 -0.55977 -0.54438 -0.53215 -0.51894 -0.51026 -0.45720 -0.44459 -0.43601 -0.43033 -0.42169 -0.41617 -0.41157 -0.40700 -0.39771 -0.38631 -0.38290 -0.37661 -0.35793 -0.34852 -0.34689 -0.33664 -0.32332 -0.01898 0.00137 0.01379 0.03413 0.03835 0.06627 0.07710 0.08356 0.10090 0.10915 0.11818 0.13020 0.13664 0.14202 0.14448 0.14907 0.15788 0.16775 0.17110 0.17249 0.17739 0.18614 0.18675 0.19859 0.20193 0.21033 0.21275 0.22178 0.23697 0.24391 0.24532 0.25644 0.26422 0.26954 0.27797 0.28092 0.28140 0.29207 0.29772 0.30723 0.31190 0.32270 0.33591 0.34471 0.34997 0.35839 0.36933 0.37703 0.38831 0.40689 0.42458 0.45015 0.46584 0.47526 0.48266 0.48980 0.50371 0.50489 0.51079 0.53639 0.54033 0.55095 0.56218 0.57092 0.58272 0.59237 0.60199 0.61573 0.63665 0.65093 0.67934 0.75567 0.91369 0.92058 0.92661 0.94681 0.95203 0.96951 0.97705 0.97748 0.99217 0.99493 1.00407 1.02456 1.03001 1.05008 1.05789 1.06911 1.07916 1.09513 1.10694 1.15766 1.21088 1.21844 1.24375 1.25046 1.25909 1.28432 1.30217 1.30529 1.31837 1.33186 1.33679 1.36253 1.36456 1.37798 1.38476 1.39003 1.39590 1.40724 1.41596 1.42898 1.43603 1.44683 1.46448 1.49364 1.50614 1.51540 1.54357 1.55935 1.57166 1.59068 1.60934 1.61228 1.62885 1.67009 1.70266 1.71464 1.72838 1.74395 1.77998 1.80438 1.87329 1.93831 1.94938 1.98850 2.00235 2.01604 2.02725 2.03216 2.05779 2.10876 2.18578 2.22936 2.24869 2.26774 2.28541 2.29997 2.33424 2.35362 2.38707 2.41878 2.47008 2.51227 2.52322 2.54059 2.63972 2.65552 2.66897 2.68404 2.70589 2.76554 2.80435 2.83603 3.07036 3.07562 3.09645 3.10563 3.13049 3.13100 3.13575 3.16984 3.18546 3.20973 3.22668 3.25625 3.27496 3.27972 3.29341 3.30179 3.33274 3.44118 3.62970 3.65501 3.68561 3.69579 3.72188 3.74818 3.77665 3.79312 3.79971 3.81356 3.82462 3.83038 3.85690 3.86840 3.87968 3.88994 3.89486 3.90311 3.91624 3.94912 3.97101 4.07571 4.24093 4.25769 4.37753 4.63685 4.65680 4.95334 4.96036 4.97125 4.97616 5.01183 5.05309 5.32581 5.35145 5.35418 5.36830 5.40891 5.50777 5.60114 5.62317 5.62876 5.63836 5.64943 5.77217 6.29061 6.33810 6.35060 6.39287 6.43378 6.44159 6.51113 6.63399 6.67049 14.53155 49.84387 49.85883 49.87551 49.88718 49.92610 49.94108 66.81983 66.82637 66.84564 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 0.835760 -0.378296 -0.340395 -0.349605 -0.837360 0.524109 0.559768 0.268898 0.298123 0.266898 -0.683286 0.270521 -0.683842 0.285610 0.399160 0.410766 -0.617832 0.284629 -0.596214 0.363661 -0.575199 0.294126 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 0.835760 -0.378296 -0.340395 -0.349605 0.246517 -0.013605 0.012533 -0.035080 0.036345 -0.014175 -0.00000 7.47513647e-01 -1.05957425e-01 -1.20299335e+00 7.30275043e+01 3.23808033e-01 6.59221965e+01 -1.27974597e+00 6.67182241e-02 5.94909001e+01 -0.0012 -0.0012 -0.0011 2.6954 4.7204 7.0681 25.0205 27.7574 38.9740 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 24.9817 27.7485 38.9706 59.3134 68.9121 74.9908 100.2477 109.6672 165.3162 177.1780 223.5738 225.1183 229.3430 237.2698 254.6071 274.9539 297.2655 311.0082 316.7213 348.7012 349.9914 372.6053 392.0119 405.1994 476.0602 488.1634 498.3706 516.0469 538.2267 598.5258 616.0856 678.1398 737.8597 795.0235 913.0442 934.6302 950.5822 992.0769 1025.9719 1101.4270 1129.1647 1349.0322 1628.2866 1633.6686 1655.4848 1697.2391 1698.3984 1771.2833 2687.0607 2958.3628 3187.2178 3391.1929 3556.9569 3687.9377 3692.2375 3814.4818 3874.9201 3875.7446 3883.2286 3893.3227 5.8518 4.7653 4.6532 8.5416 6.4323 6.8604 6.6474 6.6241 5.9742 7.3216 1.1617 5.7435 1.1851 4.4407 6.0228 6.0504 2.5437 1.3588 1.3182 1.6884 1.1276 1.8984 1.5331 2.3984 1.4665 1.8345 6.6507 3.5068 1.8700 1.1319 1.1175 1.0933 9.7816 1.0734 1.3504 2.4430 1.2380 1.0660 3.1473 4.0423 1.3597 1.2715 1.0799 1.0822 1.0737 1.0728 1.0712 1.0613 1.0984 1.0674 1.0670 1.0639 1.0610 1.0560 1.0555 1.0669 1.0661 1.0670 1.0719 1.0723 0.0022 0.0022 0.0042 0.0177 0.0180 0.0227 0.0394 0.0469 0.0962 0.1354 0.0342 0.1715 0.0367 0.1473 0.2300 0.2695 0.1324 0.0774 0.0779 0.1210 0.0814 0.1553 0.1388 0.2320 0.1958 0.2576 0.9732 0.5502 0.3192 0.2389 0.2499 0.2962 3.1377 0.3997 0.6633 1.2573 0.6591 0.6182 1.9519 2.8893 1.0215 1.3634 1.6869 1.7017 1.7337 1.8208 1.8205 1.9618 4.6727 5.5040 6.3859 7.2085 7.9087 8.4623 8.4780 9.1459 9.4311 9.4434 9.5232 9.5767 1.5942 2.4624 4.2335 6.1362 0.2337 5.0652 0.5821 1.6560 21.0390 9.5179 81.5487 43.3096 94.7467 17.1063 51.2241 15.8981 17.1197 39.1469 237.1587 32.9045 32.7092 33.3209 29.0338 77.6872 81.5915 13.4372 30.5371 61.2558 117.5889 143.8937 227.2639 79.5727 5.8112 146.9432 290.2861 241.9734 90.2797 77.2447 258.1789 279.0590 420.2653 106.4945 80.4068 83.7016 25.8176 42.2708 57.2280 62.6149 2707.6248 1369.9779 1049.4510 815.5666 497.2419 483.2819 206.0165 137.0972 69.9225 93.2886 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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:.7284,.3935,.3114;-.4796,.1748,1.0205;.786,1.6891,-.169;1.8104,.061,1.1297;.7664,-.5433,-.8807;.8607,-1.5227,-.6504;.0335,-.389,-1.581;-.599,2.6938,-1.4902;-2.0119,1.1561,.8078;.7003,-2.3392,3.0699;-1.0204,-.0234,-2.6109;-1.8447,-.5194,-2.6241;.9845,-3.0127,-.1497;1.6995,-3.5563,-.495;-1.2591,.9324,-2.4485;1.1173,-2.9512,.8268;-2.7425,1.6897,.4525;-3.086,2.2051,1.1878;-1.4646,2.4803,-1.8633;-2.0378,2.3742,-1.0769;1.4133,-2.3576,2.424;1.6233,-1.4278,2.2319; 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 CONF38 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 46 675.9933010883 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) -0.0213006581 0.000000 1.417681 0.000000 1.383000 2.304288 0.000000 1.396763 2.295457 2.320918 0.000000 1.516660 2.383849 2.343253 2.344509 0.000000 2.148094 2.733086 3.248532 2.564822 1.010470 0.000000 2.162525 2.710922 2.622763 3.272264 1.025367 1.683925 0.000000 3.209230 3.558510 2.161808 4.427289 3.565838 4.540402 3.148409 0.000000 2.887348 1.831929 3.011028 3.989075 3.668487 4.189750 3.503931 3.105016 0.000000 3.882990 3.451458 5.169603 3.279873 4.340101 3.812169 5.087117 6.914743 4.968928 0.000000 3.431011 3.676762 3.486973 4.691729 2.540957 3.103235 1.518223 2.969374 3.749893 6.371400 0.000000 4.008905 3.953264 4.222083 5.271384 3.139728 3.495959 2.152387 3.628000 3.822698 6.496937 0.962117 0.000000 3.446811 3.697750 4.706040 3.430214 2.584487 1.576737 3.136344 6.071981 5.222474 3.301559 4.360352 4.510396 0.000000 4.146577 4.578877 5.334298 3.966901 3.177591 2.205238 3.739814 6.733296 6.138228 3.897181 4.935125 5.129997 0.962197 0.000000 3.443457 3.635262 3.154583 4.794203 2.956067 3.708678 2.041929 2.111117 3.349612 6.707815 0.998473 1.575252 5.087409 5.719889 0.000000 3.406496 3.515654 4.757539 3.105731 2.972643 2.070894 3.679281 6.338843 5.163555 2.362172 4.995938 5.157130 0.987431 1.565948 5.608667 0.000000 3.707677 2.781731 3.582832 4.882638 4.367646 4.951687 4.020316 3.062143 0.971968 5.910619 3.909637 3.892549 6.030433 6.938965 3.345142 6.047840 0.000000 4.312657 3.308005 4.135172 5.345559 5.164621 5.731629 4.911961 3.687233 1.548681 6.207084 4.864508 4.847097 6.751511 7.676273 4.263826 6.662196 0.961371 0.000000 3.727326 3.821165 2.926069 5.053356 3.883977 4.785636 3.249186 0.966426 3.031051 7.228430 2.650498 3.117960 6.253605 6.951532 1.667595 6.588190 2.760595 3.466111 0.000000 3.674538 3.415278 3.044291 5.002866 4.051449 4.875385 3.490018 1.530703 2.244160 6.849015 3.022785 3.286983 6.246039 7.033956 2.136977 6.476036 1.817738 2.501255 0.978889 0.000000 3.535661 3.459236 4.846963 2.771747 3.825063 3.233288 4.671131 6.699807 5.166273 0.962222 6.059824 6.283080 2.690182 3.168480 6.458092 1.729468 6.126845 6.526054 7.075906 6.823237 0.000000 2.794017 2.908338 4.022519 1.861853 3.347361 2.982926 4.259689 5.981707 4.681834 1.544257 5.693336 6.035985 2.931189 3.460042 5.982046 2.133314 5.652040 6.038651 6.448185 6.229560 0.972356 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:.2808,-.4348,.7111;.0866,-1.0397,-.5562;-.8206,-.6359,1.5231;1.4706,-.9067,1.2702;.4428,1.0602,.5143;1.2924,1.3386,.0433;-.377,1.5416,.13;-2.876,-.0721,1.1612;-1.5446,-1.4433,-1.2859;3.4236,-1.5269,-1.2907;-1.668,2.1844,-.3442;-1.7729,2.3726,-1.2819;2.6404,1.6294,-.7212;3.2667,2.247,-.3311;-2.4071,1.5637,-.0882;3.0995,.7575,-.7846;-2.4809,-1.4458,-1.5468;-2.7117,-2.3621,-1.724;-3.3628,.291,.4094;-3.2551,-.3876,-.2878;3.543,-.9003,-.5703;2.9123,-1.165,.1208; 1.2138091 0.5428631 0.4884409 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= 2.34D-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 -783.549106604071 -783.549106604 1 7.811806795361e+02 -3.211295533462e+03 9.705937468920e+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. PT58.300S Fri Sep 30 02:06:59 2022 -24.65963 -24.65955 -24.65382 -19.18107 -19.15795 -19.15375 -19.14881 -19.14356 -19.12838 -6.88016 -1.21683 -1.17437 -1.17101 -1.08175 -1.05171 -1.04063 -1.03635 -1.03287 -1.01380 -0.60951 -0.60600 -0.57556 -0.56351 -0.56276 -0.55977 -0.54438 -0.53215 -0.51894 -0.51026 -0.45720 -0.44459 -0.43601 -0.43033 -0.42169 -0.41617 -0.41157 -0.40700 -0.39771 -0.38631 -0.38290 -0.37661 -0.35793 -0.34852 -0.34689 -0.33664 -0.32332 -0.01898 0.00137 0.01379 0.03413 0.03835 0.06627 0.07710 0.08356 0.10090 0.10915 0.11818 0.13020 0.13664 0.14202 0.14448 0.14907 0.15788 0.16775 0.17110 0.17249 0.17739 0.18614 0.18675 0.19859 0.20193 0.21033 0.21275 0.22178 0.23697 0.24391 0.24532 0.25644 0.26422 0.26954 0.27797 0.28092 0.28140 0.29207 0.29772 0.30723 0.31190 0.32270 0.33591 0.34471 0.34997 0.35839 0.36933 0.37703 0.38831 0.40689 0.42458 0.45015 0.46584 0.47526 0.48266 0.48980 0.50371 0.50489 0.51079 0.53639 0.54033 0.55095 0.56218 0.57092 0.58272 0.59237 0.60199 0.61573 0.63665 0.65093 0.67934 0.75567 0.91369 0.92058 0.92661 0.94681 0.95203 0.96951 0.97705 0.97748 0.99217 0.99493 1.00407 1.02456 1.03001 1.05008 1.05789 1.06911 1.07916 1.09513 1.10694 1.15766 1.21088 1.21844 1.24375 1.25046 1.25909 1.28432 1.30217 1.30529 1.31837 1.33186 1.33679 1.36253 1.36456 1.37798 1.38476 1.39003 1.39590 1.40724 1.41596 1.42898 1.43603 1.44683 1.46448 1.49364 1.50614 1.51540 1.54357 1.55935 1.57166 1.59068 1.60934 1.61228 1.62885 1.67009 1.70266 1.71464 1.72838 1.74395 1.77998 1.80438 1.87329 1.93831 1.94938 1.98850 2.00235 2.01604 2.02725 2.03216 2.05779 2.10876 2.18578 2.22936 2.24869 2.26774 2.28541 2.29997 2.33424 2.35362 2.38707 2.41878 2.47008 2.51227 2.52322 2.54059 2.63972 2.65552 2.66897 2.68404 2.70589 2.76554 2.80435 2.83603 3.07036 3.07562 3.09645 3.10563 3.13049 3.13100 3.13575 3.16984 3.18546 3.20973 3.22668 3.25625 3.27496 3.27972 3.29341 3.30179 3.33274 3.44118 3.62970 3.65501 3.68561 3.69579 3.72188 3.74818 3.77665 3.79312 3.79971 3.81356 3.82462 3.83038 3.85690 3.86840 3.87968 3.88994 3.89486 3.90311 3.91624 3.94912 3.97101 4.07571 4.24093 4.25769 4.37753 4.63685 4.65680 4.95334 4.96036 4.97125 4.97616 5.01183 5.05309 5.32581 5.35145 5.35418 5.36830 5.40891 5.50777 5.60114 5.62317 5.62876 5.63836 5.64943 5.77217 6.29061 6.33810 6.35060 6.39287 6.43378 6.44159 6.51113 6.63399 6.67049 14.53155 49.84387 49.85883 49.87551 49.88718 49.92610 49.94108 66.81983 66.82637 66.84564 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 0.835760 -0.378296 -0.340395 -0.349605 -0.837360 0.524109 0.559768 0.268898 0.298123 0.266898 -0.683285 0.270520 -0.683842 0.285610 0.399160 0.410766 -0.617832 0.284629 -0.596214 0.363661 -0.575199 0.294126 -0.00000 1.9000 -0.2693 -3.0577 3.6100 -61.7061 -50.9723 -62.5251 7.9093 0.6552 3.3645 -3.3049 7.4289 -4.1240 7.9093 0.6552 3.3645 41.5408 -22.3870 -3.7909 7.0434 -4.6428 -16.1472 -2.5708 -3.5852 -22.0603 11.5874 -1954.4848 -548.5464 -371.3876 141.2848 8.5228 77.7500 20.2053 -17.0585 8.2280 -275.8254 -330.3900 -131.7608 34.5827 39.3176 -21.3609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491066 RMSD=1.659e-09 Dipole=-0.6005557,-1.0959995,0.674771 Quadrupole=-1.5855665,1.682949,-0.0973825,-3.4811887,-4.7731233,5.144494 PG=C01 [X(B1F3H12O6)] 0 0.7283625971 0.3935279421 0.3114056693 0 -0.4796238103 0.1748402679 1.0204638468 0 0.7860302566 1.6891332343 -0.1689808383 0 1.8104058845 0.0609963216 1.129667277 0 0.766395052 -0.5433346392 -0.8806933705 0 0.8607491105 -1.5226665081 -0.6503538154 0 0.0335376868 -0.3890224571 -1.5810396438 0 -0.5990295447 2.6938467052 -1.4901820665 0 -2.011862948 1.1561452395 0.8077513431 0 0.7002958911 -2.3391603703 3.0698910335 0 -1.020369483 -0.0234366316 -2.6109073529 0 -1.8447017544 -0.5193915563 -2.6241077591 0 0.9845333257 -3.0126791311 -0.1497162009 0 1.6994733066 -3.5562534369 -0.494986358 0 -1.2590903947 0.9323793612 -2.4484980657 0 1.1172782793 -2.9512156846 0.8268192081 0 -2.7424844 1.6897431198 0.4525218322 0 -3.0859852767 2.2050521673 1.1878428631 0 -1.4645931322 2.4803265391 -1.8632618764 0 -2.0378077134 2.3742323439 -1.0768824561 0 1.413300683 -2.3575884347 2.4240153325 0 1.6233105463 -1.4278239969 2.2318944078 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:.7284,.3935,.3114;-.4796,.1748,1.0205;.786,1.6891,-.169;1.8104,.061,1.1297;.7664,-.5433,-.8807;.8607,-1.5227,-.6504;.0335,-.389,-1.581;-.599,2.6938,-1.4902;-2.0119,1.1561,.8078;.7003,-2.3392,3.0699;-1.0204,-.0234,-2.6109;-1.8447,-.5194,-2.6241;.9845,-3.0127,-.1497;1.6995,-3.5563,-.495;-1.2591,.9324,-2.4485;1.1173,-2.9512,.8268;-2.7425,1.6897,.4525;-3.086,2.2051,1.1878;-1.4646,2.4803,-1.8633;-2.0378,2.3742,-1.0769;1.4133,-2.3576,2.424;1.6233,-1.4278,2.2319; 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 CONF38 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 46 675.9933010883 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) -0.0213006581 0.000000 1.417681 0.000000 1.383000 2.304288 0.000000 1.396763 2.295457 2.320918 0.000000 1.516660 2.383849 2.343253 2.344509 0.000000 2.148094 2.733086 3.248532 2.564822 1.010470 0.000000 2.162525 2.710922 2.622763 3.272264 1.025367 1.683925 0.000000 3.209230 3.558510 2.161808 4.427289 3.565838 4.540402 3.148409 0.000000 2.887348 1.831929 3.011028 3.989075 3.668487 4.189750 3.503931 3.105016 0.000000 3.882990 3.451458 5.169603 3.279873 4.340101 3.812169 5.087117 6.914743 4.968928 0.000000 3.431011 3.676762 3.486973 4.691729 2.540957 3.103235 1.518223 2.969374 3.749893 6.371400 0.000000 4.008905 3.953264 4.222083 5.271384 3.139728 3.495959 2.152387 3.628000 3.822698 6.496937 0.962117 0.000000 3.446811 3.697750 4.706040 3.430214 2.584487 1.576737 3.136344 6.071981 5.222474 3.301559 4.360352 4.510396 0.000000 4.146577 4.578877 5.334298 3.966901 3.177591 2.205238 3.739814 6.733296 6.138228 3.897181 4.935125 5.129997 0.962197 0.000000 3.443457 3.635262 3.154583 4.794203 2.956067 3.708678 2.041929 2.111117 3.349612 6.707815 0.998473 1.575252 5.087409 5.719889 0.000000 3.406496 3.515654 4.757539 3.105731 2.972643 2.070894 3.679281 6.338843 5.163555 2.362172 4.995938 5.157130 0.987431 1.565948 5.608667 0.000000 3.707677 2.781731 3.582832 4.882638 4.367646 4.951687 4.020316 3.062143 0.971968 5.910619 3.909637 3.892549 6.030433 6.938965 3.345142 6.047840 0.000000 4.312657 3.308005 4.135172 5.345559 5.164621 5.731629 4.911961 3.687233 1.548681 6.207084 4.864508 4.847097 6.751511 7.676273 4.263826 6.662196 0.961371 0.000000 3.727326 3.821165 2.926069 5.053356 3.883977 4.785636 3.249186 0.966426 3.031051 7.228430 2.650498 3.117960 6.253605 6.951532 1.667595 6.588190 2.760595 3.466111 0.000000 3.674538 3.415278 3.044291 5.002866 4.051449 4.875385 3.490018 1.530703 2.244160 6.849015 3.022785 3.286983 6.246039 7.033956 2.136977 6.476036 1.817738 2.501255 0.978889 0.000000 3.535661 3.459236 4.846963 2.771747 3.825063 3.233288 4.671131 6.699807 5.166273 0.962222 6.059824 6.283080 2.690182 3.168480 6.458092 1.729468 6.126845 6.526054 7.075906 6.823237 0.000000 2.794017 2.908338 4.022519 1.861853 3.347361 2.982926 4.259689 5.981707 4.681834 1.544257 5.693336 6.035985 2.931189 3.460042 5.982046 2.133314 5.652040 6.038651 6.448185 6.229560 0.972356 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:.2808,-.4348,.7111;.0866,-1.0397,-.5562;-.8206,-.6359,1.5231;1.4706,-.9067,1.2702;.4428,1.0602,.5143;1.2924,1.3386,.0433;-.377,1.5416,.13;-2.876,-.0721,1.1612;-1.5446,-1.4433,-1.2859;3.4236,-1.5269,-1.2907;-1.668,2.1844,-.3442;-1.7729,2.3726,-1.2819;2.6404,1.6294,-.7212;3.2667,2.247,-.3311;-2.4071,1.5637,-.0882;3.0995,.7575,-.7846;-2.4809,-1.4458,-1.5468;-2.7117,-2.3621,-1.724;-3.3628,.291,.4094;-3.2551,-.3876,-.2878;3.543,-.9003,-.5703;2.9123,-1.165,.1208; 1.2138091 0.5428631 0.4884409 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= 2.34D-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 -783.549106604071 -783.549106604 1 7.811806795361e+02 -3.211295533462e+03 9.705937468920e+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 7.5694 163.80 0.0370 0.000 46 47 0.64287 46 48 0.27288 -783.270935835 2 Singlet-A 7.7725 159.52 0.0325 0.000 45 47 0.59835 45 48 0.33038 45 49 -0.12243 3 Singlet-A 7.9454 156.04 0.0597 0.000 43 47 -0.32968 43 48 0.14128 44 47 0.55308 44 48 -0.19570 4 Singlet-A 8.0833 153.38 0.0861 0.000 42 47 0.13142 42 48 -0.10955 43 47 0.50947 44 47 0.31954 44 48 0.10135 44 49 0.12340 46 48 -0.18985 5 Singlet-A 8.1652 151.85 0.0063 0.000 43 47 0.12448 46 47 -0.28467 46 48 0.60939 6 Singlet-A 8.2365 150.53 0.0262 0.000 42 47 0.61236 42 48 -0.16771 42 49 0.10356 43 47 -0.10679 43 48 -0.14646 44 48 -0.10842 7 Singlet-A 8.4213 147.23 0.0100 0.000 45 47 -0.36803 45 48 0.51614 45 49 -0.17863 45 51 -0.13028 46 49 0.17581 8 Singlet-A 8.5077 145.73 0.0097 0.000 43 47 -0.12921 45 48 -0.17651 46 49 0.62631 46 50 0.10632 46 51 0.13118 9 Singlet-A 8.7404 141.85 0.0144 0.000 41 47 0.30993 42 47 0.15285 43 47 -0.18617 43 48 0.35991 43 49 0.11445 44 48 0.36132 46 49 -0.12931 46 50 0.12253 10 Singlet-A 8.7892 141.06 0.0056 0.000 45 48 0.27698 45 49 0.60517 45 51 0.17792 11 Singlet-A 8.8421 140.22 0.0034 0.000 43 47 -0.15620 43 48 -0.35624 43 49 -0.14840 44 47 0.22867 44 48 0.47325 44 49 0.13648 12 Singlet-A 8.9107 139.14 0.0080 0.000 41 47 0.54303 42 48 0.15724 43 48 -0.23196 44 49 -0.13711 46 50 -0.23474 13 Singlet-A 8.9524 138.49 0.0036 0.000 41 47 0.18473 43 48 -0.24666 44 48 -0.12170 46 50 0.55615 46 51 -0.17811 46 52 -0.14841 14 Singlet-A 8.9836 138.01 0.0014 0.000 41 47 0.19391 42 47 -0.18011 42 48 -0.21076 43 49 -0.12588 44 48 -0.18373 44 49 0.49743 44 51 -0.13414 46 50 -0.12490 15 Singlet-A 9.0721 136.66 0.0065 0.000 40 47 0.12969 42 47 -0.12205 42 48 -0.41144 42 51 -0.10667 43 48 -0.21593 43 49 0.42895 16 Singlet-A 9.1046 136.18 0.0014 0.000 39 47 0.19587 40 47 0.56499 42 48 -0.11024 43 49 -0.27016 44 49 -0.13671 17 Singlet-A 9.1186 135.97 0.0038 0.000 40 47 0.31975 41 47 -0.11409 42 47 0.10289 42 48 0.38208 43 49 0.30859 44 49 0.29571 18 Singlet-A 9.2131 134.57 0.0216 0.000 39 47 0.44752 39 48 0.15311 40 47 -0.13481 46 49 -0.13916 46 51 0.43708 19 Singlet-A 9.2279 134.36 0.0155 0.000 39 47 -0.41748 39 48 -0.12439 40 47 0.12559 46 49 -0.11263 46 50 0.18107 46 51 0.46205 20 Singlet-A 9.2854 133.53 0.0044 0.000 42 48 0.16937 42 49 0.61022 42 51 -0.15344 PT2790.800S Fri Sep 30 02:13:09 2022 -24.65963 -24.65955 -24.65382 -19.18107 -19.15795 -19.15375 -19.14881 -19.14356 -19.12838 -6.88016 -1.21683 -1.17437 -1.17101 -1.08175 -1.05171 -1.04063 -1.03635 -1.03287 -1.01380 -0.60951 -0.60600 -0.57556 -0.56351 -0.56276 -0.55977 -0.54438 -0.53215 -0.51894 -0.51026 -0.45720 -0.44459 -0.43601 -0.43033 -0.42169 -0.41617 -0.41157 -0.40700 -0.39771 -0.38631 -0.38290 -0.37661 -0.35793 -0.34852 -0.34689 -0.33664 -0.32332 -0.01898 0.00137 0.01379 0.03413 0.03835 0.06627 0.07710 0.08356 0.10090 0.10915 0.11818 0.13020 0.13664 0.14202 0.14448 0.14907 0.15788 0.16775 0.17110 0.17249 0.17739 0.18614 0.18675 0.19859 0.20193 0.21033 0.21275 0.22178 0.23697 0.24391 0.24532 0.25644 0.26422 0.26954 0.27797 0.28092 0.28140 0.29207 0.29772 0.30723 0.31190 0.32270 0.33591 0.34471 0.34997 0.35839 0.36933 0.37703 0.38831 0.40689 0.42458 0.45015 0.46584 0.47526 0.48266 0.48980 0.50371 0.50489 0.51079 0.53639 0.54033 0.55095 0.56218 0.57092 0.58272 0.59237 0.60199 0.61573 0.63665 0.65093 0.67934 0.75567 0.91369 0.92058 0.92661 0.94681 0.95203 0.96951 0.97705 0.97748 0.99217 0.99493 1.00407 1.02456 1.03001 1.05008 1.05789 1.06911 1.07916 1.09513 1.10694 1.15766 1.21088 1.21844 1.24375 1.25046 1.25909 1.28432 1.30217 1.30529 1.31837 1.33186 1.33679 1.36253 1.36456 1.37798 1.38476 1.39003 1.39590 1.40724 1.41596 1.42898 1.43603 1.44683 1.46448 1.49364 1.50614 1.51540 1.54357 1.55935 1.57166 1.59068 1.60934 1.61228 1.62885 1.67009 1.70266 1.71464 1.72838 1.74395 1.77998 1.80438 1.87329 1.93831 1.94938 1.98850 2.00235 2.01604 2.02725 2.03216 2.05779 2.10876 2.18578 2.22936 2.24869 2.26774 2.28541 2.29997 2.33424 2.35362 2.38707 2.41878 2.47008 2.51227 2.52322 2.54059 2.63972 2.65552 2.66897 2.68404 2.70589 2.76554 2.80435 2.83603 3.07036 3.07562 3.09645 3.10563 3.13049 3.13100 3.13575 3.16984 3.18546 3.20973 3.22668 3.25625 3.27496 3.27972 3.29341 3.30179 3.33274 3.44118 3.62970 3.65501 3.68561 3.69579 3.72188 3.74818 3.77665 3.79312 3.79971 3.81356 3.82462 3.83038 3.85690 3.86840 3.87968 3.88994 3.89486 3.90311 3.91624 3.94912 3.97101 4.07571 4.24093 4.25769 4.37753 4.63685 4.65680 4.95334 4.96036 4.97125 4.97616 5.01183 5.05309 5.32581 5.35145 5.35418 5.36830 5.40891 5.50777 5.60114 5.62317 5.62876 5.63836 5.64943 5.77217 6.29061 6.33810 6.35060 6.39287 6.43378 6.44159 6.51113 6.63399 6.67049 14.53155 49.84387 49.85883 49.87551 49.88718 49.92610 49.94108 66.81983 66.82637 66.84564 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 0.835760 -0.378296 -0.340395 -0.349605 -0.837360 0.524109 0.559768 0.268898 0.298123 0.266898 -0.683285 0.270520 -0.683842 0.285610 0.399160 0.410766 -0.617832 0.284629 -0.596214 0.363661 -0.575199 0.294126 -0.00000 1.9000 -0.2693 -3.0577 3.6100 -61.7061 -50.9723 -62.5251 7.9093 0.6552 3.3645 -3.3049 7.4289 -4.1240 7.9093 0.6552 3.3645 41.5408 -22.3870 -3.7909 7.0434 -4.6428 -16.1472 -2.5708 -3.5852 -22.0603 11.5874 -1954.4848 -548.5464 -371.3876 141.2848 8.5228 77.7500 20.2053 -17.0585 8.2280 -275.8254 -330.3900 -131.7608 34.5827 39.3176 -21.3609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491066 RMSD=1.659e-09 PG=C01 [X(B1F3H12O6)] 0 0.7283625971 0.3935279421 0.3114056693 0 -0.4796238103 0.1748402679 1.0204638468 0 0.7860302566 1.6891332343 -0.1689808383 0 1.8104058845 0.0609963216 1.129667277 0 0.766395052 -0.5433346392 -0.8806933705 0 0.8607491105 -1.5226665081 -0.6503538154 0 0.0335376868 -0.3890224571 -1.5810396438 0 -0.5990295447 2.6938467052 -1.4901820665 0 -2.011862948 1.1561452395 0.8077513431 0 0.7002958911 -2.3391603703 3.0698910335 0 -1.020369483 -0.0234366316 -2.6109073529 0 -1.8447017544 -0.5193915563 -2.6241077591 0 0.9845333257 -3.0126791311 -0.1497162009 0 1.6994733066 -3.5562534369 -0.494986358 0 -1.2590903947 0.9323793612 -2.4484980657 0 1.1172782793 -2.9512156846 0.8268192081 0 -2.7424844 1.6897431198 0.4525218322 0 -3.0859852767 2.2050521673 1.1878428631 0 -1.4645931322 2.4803265391 -1.8632618764 0 -2.0378077134 2.3742323439 -1.0768824561 0 1.413300683 -2.3575884347 2.4240153325 0 1.6233105463 -1.4278239969 2.2318944078 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:.7284,.3935,.3114;-.4796,.1748,1.0205;.786,1.6891,-.169;1.8104,.061,1.1297;.7664,-.5433,-.8807;.8607,-1.5227,-.6504;.0335,-.389,-1.581;-.599,2.6938,-1.4902;-2.0119,1.1561,.8078;.7003,-2.3392,3.0699;-1.0204,-.0234,-2.6109;-1.8447,-.5194,-2.6241;.9845,-3.0127,-.1497;1.6995,-3.5563,-.495;-1.2591,.9324,-2.4485;1.1173,-2.9512,.8268;-2.7425,1.6897,.4525;-3.086,2.2051,1.1878;-1.4646,2.4803,-1.8633;-2.0378,2.3742,-1.0769;1.4133,-2.3576,2.424;1.6233,-1.4278,2.2319; 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 CONF38 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 46 675.9933010883 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) -0.0213006581 0.000000 1.417681 0.000000 1.383000 2.304288 0.000000 1.396763 2.295457 2.320918 0.000000 1.516660 2.383849 2.343253 2.344509 0.000000 2.148094 2.733086 3.248532 2.564822 1.010470 0.000000 2.162525 2.710922 2.622763 3.272264 1.025367 1.683925 0.000000 3.209230 3.558510 2.161808 4.427289 3.565838 4.540402 3.148409 0.000000 2.887348 1.831929 3.011028 3.989075 3.668487 4.189750 3.503931 3.105016 0.000000 3.882990 3.451458 5.169603 3.279873 4.340101 3.812169 5.087117 6.914743 4.968928 0.000000 3.431011 3.676762 3.486973 4.691729 2.540957 3.103235 1.518223 2.969374 3.749893 6.371400 0.000000 4.008905 3.953264 4.222083 5.271384 3.139728 3.495959 2.152387 3.628000 3.822698 6.496937 0.962117 0.000000 3.446811 3.697750 4.706040 3.430214 2.584487 1.576737 3.136344 6.071981 5.222474 3.301559 4.360352 4.510396 0.000000 4.146577 4.578877 5.334298 3.966901 3.177591 2.205238 3.739814 6.733296 6.138228 3.897181 4.935125 5.129997 0.962197 0.000000 3.443457 3.635262 3.154583 4.794203 2.956067 3.708678 2.041929 2.111117 3.349612 6.707815 0.998473 1.575252 5.087409 5.719889 0.000000 3.406496 3.515654 4.757539 3.105731 2.972643 2.070894 3.679281 6.338843 5.163555 2.362172 4.995938 5.157130 0.987431 1.565948 5.608667 0.000000 3.707677 2.781731 3.582832 4.882638 4.367646 4.951687 4.020316 3.062143 0.971968 5.910619 3.909637 3.892549 6.030433 6.938965 3.345142 6.047840 0.000000 4.312657 3.308005 4.135172 5.345559 5.164621 5.731629 4.911961 3.687233 1.548681 6.207084 4.864508 4.847097 6.751511 7.676273 4.263826 6.662196 0.961371 0.000000 3.727326 3.821165 2.926069 5.053356 3.883977 4.785636 3.249186 0.966426 3.031051 7.228430 2.650498 3.117960 6.253605 6.951532 1.667595 6.588190 2.760595 3.466111 0.000000 3.674538 3.415278 3.044291 5.002866 4.051449 4.875385 3.490018 1.530703 2.244160 6.849015 3.022785 3.286983 6.246039 7.033956 2.136977 6.476036 1.817738 2.501255 0.978889 0.000000 3.535661 3.459236 4.846963 2.771747 3.825063 3.233288 4.671131 6.699807 5.166273 0.962222 6.059824 6.283080 2.690182 3.168480 6.458092 1.729468 6.126845 6.526054 7.075906 6.823237 0.000000 2.794017 2.908338 4.022519 1.861853 3.347361 2.982926 4.259689 5.981707 4.681834 1.544257 5.693336 6.035985 2.931189 3.460042 5.982046 2.133314 5.652040 6.038651 6.448185 6.229560 0.972356 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:.2808,-.4348,.7111;.0866,-1.0397,-.5562;-.8206,-.6359,1.5231;1.4706,-.9067,1.2702;.4428,1.0602,.5143;1.2924,1.3386,.0433;-.377,1.5416,.13;-2.876,-.0721,1.1612;-1.5446,-1.4433,-1.2859;3.4236,-1.5269,-1.2907;-1.668,2.1844,-.3442;-1.7729,2.3726,-1.2819;2.6404,1.6294,-.7212;3.2667,2.247,-.3311;-2.4071,1.5637,-.0882;3.0995,.7575,-.7846;-2.4809,-1.4458,-1.5468;-2.7117,-2.3621,-1.724;-3.3628,.291,.4094;-3.2551,-.3876,-.2878;3.543,-.9003,-.5703;2.9123,-1.165,.1208; 1.2138091 0.5428631 0.4884409 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= 4.32D-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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553928974974 -783.591721794993 -0.037792820018 -783.591927469709 -0.000205674717 -783.592204353378 -0.000276883669 -783.592221871296 -0.000017517918 -783.592222956980 -0.000001085684 -783.592223022375 -0.000000065395 -783.592223033508 -0.000000011133 -783.592223033583 -0.000000000075 -783.592223033645 -0.000000000062 -783.592223034 10 7.810549304213e+02 -3.211511648328e+03 9.708924944430e+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. PT1439.700S Fri Sep 30 02:16:38 2022 -24.65641 -24.65536 -24.65026 -19.17768 -19.15677 -19.15223 -19.14779 -19.14139 -19.12753 -6.86795 -1.21114 -1.16954 -1.16585 -1.07803 -1.04908 -1.03806 -1.03351 -1.02960 -1.01130 -0.60572 -0.60099 -0.57277 -0.56043 -0.55914 -0.55723 -0.54064 -0.52894 -0.51425 -0.50591 -0.45561 -0.44265 -0.43370 -0.42796 -0.42020 -0.41437 -0.40994 -0.40523 -0.39578 -0.38544 -0.38066 -0.37485 -0.35718 -0.34779 -0.34619 -0.33518 -0.32313 -0.01835 0.00152 0.01309 0.03378 0.03756 0.06568 0.07640 0.08188 0.09972 0.10817 0.11597 0.12758 0.13438 0.13900 0.14392 0.14774 0.15602 0.16532 0.16933 0.17057 0.17312 0.18367 0.18552 0.19350 0.19904 0.20358 0.20927 0.21287 0.23368 0.23759 0.24020 0.25080 0.25540 0.26234 0.26865 0.27322 0.27957 0.28418 0.28824 0.29106 0.30488 0.30970 0.31953 0.33088 0.33343 0.35464 0.36129 0.36718 0.37293 0.38936 0.40609 0.41618 0.42409 0.42532 0.44764 0.45795 0.46552 0.47240 0.48276 0.48579 0.49391 0.50658 0.51620 0.52374 0.53377 0.53999 0.55070 0.56620 0.57142 0.57836 0.59128 0.60503 0.61670 0.63316 0.64118 0.65532 0.66618 0.67840 0.69523 0.70286 0.71530 0.71953 0.73725 0.74619 0.77066 0.77801 0.78435 0.79652 0.81097 0.82117 0.82778 0.83384 0.84568 0.85033 0.85882 0.88102 0.90043 0.90712 0.92220 0.92991 0.94843 0.95051 0.95749 0.96992 0.97055 0.97508 1.00282 1.01226 1.01256 1.01821 1.02760 1.04047 1.05297 1.06216 1.07204 1.08072 1.09499 1.09779 1.11044 1.11644 1.13103 1.14132 1.15231 1.15570 1.16656 1.17590 1.19095 1.19757 1.20308 1.20910 1.21908 1.23886 1.24136 1.26379 1.27582 1.27714 1.28864 1.29864 1.31150 1.31949 1.32811 1.33682 1.34410 1.36581 1.37385 1.37955 1.38924 1.41740 1.42249 1.42775 1.44002 1.44580 1.45462 1.47147 1.48987 1.49929 1.51058 1.51935 1.52918 1.53800 1.55645 1.56055 1.56933 1.58276 1.58634 1.60380 1.63712 1.64943 1.67250 1.67572 1.68438 1.69894 1.71703 1.73143 1.74913 1.75631 1.76872 1.79298 1.82381 1.82762 1.83693 1.87702 1.90699 1.92182 1.98438 2.00771 2.02359 2.09720 2.10619 2.14516 2.17030 2.18615 2.22979 2.25100 2.28173 2.28889 2.31517 2.33766 2.38375 2.51564 2.57551 2.61563 2.64614 2.66811 2.69749 2.71287 2.71996 2.74765 2.76217 2.77065 2.77786 2.78124 2.81338 2.83675 2.89036 2.91494 2.96564 3.02516 3.10729 3.12248 3.12855 3.15335 3.17083 3.18065 3.22852 3.24342 3.25123 3.28405 3.30805 3.33242 3.33626 3.35428 3.36266 3.37218 3.37488 3.39277 3.41392 3.42157 3.44434 3.45370 3.45880 3.47297 3.48663 3.48820 3.49418 3.50942 3.56396 3.60828 3.63172 3.66900 3.69977 3.73650 3.74844 3.79548 3.81984 3.86276 3.96973 3.99124 3.99996 4.00787 4.04277 4.09152 4.11072 4.13950 4.15265 4.16132 4.19827 4.22602 4.23935 4.26615 4.28437 4.31007 4.31884 4.33834 4.42506 4.59592 4.60661 4.61871 4.62797 4.63549 4.65693 4.66940 4.68790 4.69609 4.71306 4.73431 4.73867 4.74771 4.77078 4.79259 4.80304 4.80557 4.82438 4.84689 4.85343 4.90623 4.92170 4.94434 4.95316 4.96760 4.99843 5.01986 5.04285 5.05973 5.07029 5.07654 5.08726 5.10834 5.11315 5.13298 5.14342 5.15264 5.15891 5.18076 5.18503 5.21380 5.23620 5.25251 5.26678 5.27843 5.28696 5.28987 5.32358 5.34783 5.37238 5.37939 5.39211 5.41037 5.42398 5.43709 5.44547 5.45469 5.49416 5.50147 5.51857 5.54286 5.55903 5.57240 5.59256 5.59489 5.60529 5.61045 5.64544 5.67963 5.69769 5.72472 5.74746 5.75182 5.76651 5.77385 5.78431 5.82284 5.87828 5.92898 6.08354 6.43538 6.44706 6.49527 6.52252 6.55734 6.57605 6.64001 6.64345 6.64444 6.66145 6.68419 6.70842 6.73617 6.76382 6.76854 6.80294 6.86623 6.89377 6.91302 6.91435 6.93968 6.94977 6.97644 6.98977 7.00276 7.02182 7.02642 7.04501 7.05937 7.07649 7.10530 7.13313 7.19041 7.23593 7.33179 7.36173 7.43369 7.44344 7.47954 7.64147 8.02715 8.05071 14.34532 14.34997 14.36528 14.37537 14.38130 14.38722 14.39446 14.40723 14.40978 14.42544 14.42905 14.43543 14.43997 14.44540 14.45349 14.46125 14.47210 14.59375 14.64750 14.65072 14.65610 14.66158 14.68153 14.79334 14.93443 15.01794 15.02581 15.05830 15.06937 15.08502 16.01323 19.32836 19.34451 19.35763 19.36870 19.37906 19.39024 19.42012 19.43104 19.44977 19.46686 19.52008 19.57054 19.58686 19.61870 19.62546 49.97860 49.99553 49.99939 50.01904 50.04177 50.09025 66.98883 67.06009 67.07741 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 1.094576 -0.413048 -0.338957 -0.404348 -1.095281 0.580275 0.633939 0.270465 0.359797 0.229622 -0.698866 0.224262 -0.695423 0.242005 0.452906 0.445827 -0.629448 0.241315 -0.625704 0.375669 -0.570791 0.321210 -0.00000 1.8258 -0.0332 -2.9813 3.4961 -60.3959 -50.8587 -61.9173 7.4479 0.6092 3.2378 -2.6719 6.8653 -4.1933 7.4479 0.6092 3.2378 39.7654 -20.2359 -3.6742 6.6821 -3.7871 -16.2814 -2.6600 -3.3872 -21.2683 10.8414 -1916.9408 -546.6220 -368.7625 133.5040 8.0853 75.5937 19.2385 -15.8493 7.2805 -277.7668 -327.5039 -131.7309 35.2984 37.5858 -20.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592223 RMSD=2.425e-09 Dipole=-0.5844769,-1.104652,0.5744926 Quadrupole=-1.5539829,1.6461082,-0.0921253,-3.5173018,-4.4087909,4.7058991 PG=C01 [X(B1F3H12O6)] 0 0.7283625971 0.3935279421 0.3114056693 0 -0.4796238103 0.1748402679 1.0204638468 0 0.7860302566 1.6891332343 -0.1689808383 0 1.8104058845 0.0609963216 1.129667277 0 0.766395052 -0.5433346392 -0.8806933705 0 0.8607491105 -1.5226665081 -0.6503538154 0 0.0335376868 -0.3890224571 -1.5810396438 0 -0.5990295447 2.6938467052 -1.4901820665 0 -2.011862948 1.1561452395 0.8077513431 0 0.7002958911 -2.3391603703 3.0698910335 0 -1.020369483 -0.0234366316 -2.6109073529 0 -1.8447017544 -0.5193915563 -2.6241077591 0 0.9845333257 -3.0126791311 -0.1497162009 0 1.6994733066 -3.5562534369 -0.494986358 0 -1.2590903947 0.9323793612 -2.4484980657 0 1.1172782793 -2.9512156846 0.8268192081 0 -2.7424844 1.6897431198 0.4525218322 0 -3.0859852767 2.2050521673 1.1878428631 0 -1.4645931322 2.4803265391 -1.8632618764 0 -2.0378077134 2.3742323439 -1.0768824561 0 1.413300683 -2.3575884347 2.4240153325 0 1.6233105463 -1.4278239969 2.2318944078