Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-BF3 CONF33 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:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212280/Gau-10937.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212280/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF33/ #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 CONF33 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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 17 19 18 21 20 22 1.3728 1.4164 1.3823 1.5113 1.9053 1.0376 1.0162 1.4613 1.5387 0.961 0.9613 0.9669 0.9598 0.9859 1.0004 0.9599 1.6248 1.7295 0.9804 1.7707 0.9645 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 18 22 22 110.5694 112.7669 107.6933 109.1177 108.9707 107.6089 120.6847 117.0286 115.7662 112.1088 112.6361 103.8625 106.2338 107.8639 114.4087 106.2621 103.6242 104.4462 104.926 106.5664 103.8859 100.5601 102.4809 105.3042 113.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 3 13 11 17 5 5 3 13 11 17 6 7 10 14 15 18 6 7 10 14 15 18 13 11 21 17 19 21 13 11 21 17 19 21 10 20 9 1 1 1 10 20 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8107 168.891 171.2031 166.0397 168.4588 182.1441 181.3561 180.3175 176.57 177.3741 177.4025 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 10 10 10 6 7 6 7 6 7 18 22 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -27.0785 -151.6572 91.1026 48.4205 -175.9029 -71.555 64.1216 170.2516 -54.0718 -16.1283 100.4412 110.8519 -2.8494 -112.4627 133.836 -15.6353 101.9689 -152.9389 -35.3347 -69.9393 36.3301 174.1164 -79.6142 -40.8125 67.1412 -161.4729 -53.5192 58.5321 -52.8517 -47.4772 -158.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 676.8540928694 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= 2.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00128 0.00245 0.00371 0.00501 0.00572 0.00881 0.01037 0.01170 0.01577 0.01800 0.02113 0.02246 0.02649 0.02842 0.03476 0.03811 0.04244 0.04873 0.04941 0.05734 0.05948 0.06213 0.06712 0.07032 0.07743 0.08114 0.08825 0.09116 0.09239 0.10294 0.10769 0.11296 0.11538 0.11851 0.12542 0.13224 0.14224 0.15317 0.16273 0.19022 0.21753 0.23235 0.29936 0.38344 0.41283 0.43537 0.46557 0.47787 0.49652 0.50510 0.50758 0.53515 0.55112 0.55490 0.55558 0.55659 0.55753 0.57291 1.02124 -3.36074574e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.61338 2.67937 2.63931 2.86588 3.46200 1.93767 1.90944 2.86879 2.97979 1.81833 1.82628 1.83675 1.81827 1.86592 1.88679 1.81813 3.15171 3.26870 1.84988 3.43481 1.83744 1.81673 1.93228 1.97604 1.88047 1.90744 1.89553 1.86934 2.18002 2.01096 2.00623 1.94811 2.06964 1.83977 1.86524 1.86132 2.07173 1.86587 1.80281 1.81141 1.82639 2.09260 1.84861 1.75442 1.79518 1.85794 2.18803 3.11056 3.05494 2.91035 2.91822 2.85890 2.83252 3.22920 3.18001 3.27136 3.12814 3.06928 3.00899 -0.39016 -2.57829 1.67112 0.98197 -2.99856 -1.11186 1.19079 3.11320 -0.86733 -0.21491 2.08992 2.18583 0.11146 -1.78939 2.41942 -0.38685 1.71073 -2.73485 -0.63727 -1.67723 0.27522 2.45404 -1.87670 -0.49842 1.36284 -2.68234 -0.82108 0.75982 -1.30740 -1.06053 -3.12775 0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00009 0.00033 -0.00001 0.00000 0.00006 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00017 0.00001 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00013 0.00008 0.00006 0.00006 0.00010 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00040 -0.00007 0.00001 -0.00008 0.00011 0.00003 -0.00008 -0.00001 -0.00014 -0.00003 -0.00004 0.00006 0.00023 -0.00005 0.00006 0.00019 -0.00013 0.00003 -0.00011 -0.00057 -0.00054 -0.00054 -0.00027 -0.00005 -0.00029 -0.00006 -0.00027 -0.00004 0.00084 0.00088 -0.00006 -0.00009 0.00013 0.00010 -0.00003 -0.00007 -0.00023 -0.00027 0.00020 0.00013 0.00006 -0.00001 0.00009 0.00002 0.00015 0.00009 -0.00057 -0.00081 -0.00056 -0.00080 0.00000 -0.00004 -0.00000 0.00009 -0.00032 0.00002 0.00003 -0.00000 -0.00013 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00007 -0.00001 0.00025 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00005 -0.00002 0.00011 -0.00008 -0.00001 -0.00016 -0.00004 -0.00001 -0.00005 -0.00002 0.00014 0.00000 -0.00003 -0.00006 0.00015 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00011 0.00010 -0.00025 -0.00010 -0.00000 -0.00016 -0.00003 -0.00002 0.00003 -0.00005 -0.00011 -0.00008 -0.00018 -0.00008 -0.00019 -0.00010 -0.00019 -0.00009 -0.00006 0.00004 0.00005 0.00006 0.00018 0.00020 0.00013 -0.00003 0.00003 -0.00013 0.00011 0.00005 0.00000 -0.00005 -0.00003 -0.00002 0.00010 0.00011 0.00012 0.00004 0.00018 0.00010 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00012 0.00001 0.00001 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00024 -0.00001 0.00020 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00017 0.00015 0.00010 0.00004 0.00021 -0.00009 -0.00002 -0.00014 -0.00006 -0.00002 -0.00001 0.00001 -0.00025 -0.00007 -0.00002 -0.00014 0.00026 0.00002 -0.00004 0.00002 -0.00014 -0.00006 0.00007 0.00015 -0.00002 -0.00016 0.00006 0.00002 -0.00015 0.00001 -0.00008 -0.00062 -0.00065 -0.00062 -0.00045 -0.00013 -0.00048 -0.00016 -0.00045 -0.00013 0.00077 0.00092 -0.00001 -0.00002 0.00031 0.00030 0.00009 -0.00010 -0.00020 -0.00040 0.00030 0.00018 0.00006 -0.00006 0.00006 0.00000 0.00025 0.00019 -0.00044 -0.00077 -0.00038 -0.00070 2.61339 2.67935 2.63935 2.86588 3.46200 1.93767 1.90947 2.86884 2.97967 1.81834 1.82628 1.83675 1.81828 1.86597 1.88681 1.81815 3.15170 3.26846 1.84987 3.43501 1.83745 1.81674 1.93230 1.97605 1.88046 1.90743 1.89553 1.86931 2.17984 2.01110 2.00633 1.94815 2.06985 1.83969 1.86522 1.86118 2.07166 1.86585 1.80280 1.81142 1.82613 2.09252 1.84859 1.75428 1.79543 1.85796 2.18799 3.11059 3.05480 2.91029 2.91829 2.85905 2.83250 3.22904 3.18007 3.27138 3.12799 3.06929 3.00890 -0.39079 -2.57894 1.67051 0.98152 -2.99869 -1.11235 1.19063 3.11274 -0.86746 -0.21413 2.09084 2.18582 0.11144 -1.78908 2.41972 -0.38675 1.71063 -2.73505 -0.63767 -1.67692 0.27540 2.45411 -1.87675 -0.49836 1.36284 -2.68209 -0.82089 0.75937 -1.30817 -1.06092 -3.12845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001537 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.635005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 17 19 18 21 20 22 1.3829 1.4179 1.3967 1.5166 1.832 1.0254 1.0104 1.5181 1.5768 0.9622 0.9664 0.972 0.9622 0.9874 0.9984 0.9621 1.6678 1.7297 0.9789 1.8176 0.9723 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 18 22 22 110.7112 113.2185 107.7429 109.288 108.6062 107.1052 124.9057 115.2195 114.9483 111.6183 118.5816 105.4111 106.8704 106.646 118.7012 106.9066 103.2935 103.7863 104.6442 119.8971 105.9175 100.521 102.856 106.4521 125.365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 3 13 11 17 5 5 3 13 11 6 7 10 14 15 18 6 7 10 14 15 13 11 21 17 19 21 13 11 21 17 19 10 20 9 1 1 1 10 20 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0351 166.7507 167.2017 163.8027 162.2912 185.0195 182.2009 187.4352 179.2293 175.8566 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 10 10 10 6 7 6 7 6 7 18 22 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -22.3547 -147.7249 95.7482 56.2629 -171.8046 -63.7051 68.2274 178.3732 -49.6944 -12.3133 119.7434 125.2391 6.3864 -102.5247 138.6226 -22.1646 98.0177 -156.6952 -36.5128 -96.0981 15.7689 140.6063 -107.5267 -28.5574 78.0851 -153.6869 -47.0444 43.5343 -74.9085 -60.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0214596984 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:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; 0.000000 1.372757 0.000000 1.416393 2.292793 0.000000 1.382279 2.294293 2.280196 0.000000 1.511304 2.330142 2.383687 2.336382 0.000000 2.187665 2.592375 2.799039 3.279509 1.037600 0.000000 2.156821 3.248630 2.717822 2.604033 1.016189 1.703800 0.000000 3.471096 4.747528 2.762300 3.248081 3.905528 4.608528 3.434627 0.000000 3.523612 2.484778 3.872366 4.727716 3.795886 3.279794 4.756967 6.599813 0.000000 2.896645 2.971374 1.905280 4.028758 3.621028 3.490869 4.134422 4.255793 3.201528 0.000000 3.428806 4.676579 3.643546 3.482443 2.552253 3.125931 1.538731 3.099819 6.241531 5.140885 0.000000 3.994222 5.186304 4.424490 3.817041 3.064690 3.689604 2.103764 3.744925 6.845821 6.005083 0.959827 0.000000 3.432240 3.443476 3.785538 4.657958 2.498164 1.461273 3.051035 5.776369 2.973506 3.771237 4.278728 4.855436 0.000000 3.475384 3.147625 3.754752 4.794010 2.946199 2.008263 3.683922 6.090203 2.073675 3.357564 5.021160 5.643288 1.000445 0.000000 3.360585 4.710113 3.360506 3.199012 2.917138 3.633574 2.016612 2.205062 6.489297 4.992398 0.985933 1.556419 4.869229 5.491840 0.000000 3.969326 4.153517 4.026229 5.206803 3.032217 2.053291 3.357533 5.788966 3.600242 3.827437 4.336330 4.993644 0.959895 1.568480 4.924916 0.000000 3.886690 3.107541 3.997586 5.202607 3.962618 3.264942 4.831006 6.657852 0.961333 3.032088 6.235114 6.907388 2.616895 1.624837 6.526263 3.036072 0.000000 3.723092 3.106129 3.499974 5.050747 4.018497 3.431773 4.811670 6.137843 1.534826 2.193234 6.124163 6.883969 2.982294 2.102857 6.290896 3.214184 0.980441 0.000000 3.514949 4.844067 3.186381 3.001978 3.804134 4.635466 3.218492 0.960993 6.883769 4.894304 2.696129 3.138641 5.926478 6.329606 1.729460 6.025557 7.017663 6.608615 0.000000 2.934306 4.190885 2.853907 2.166392 3.467904 4.396258 3.078976 1.516161 6.409659 4.690451 2.955277 3.325983 5.767287 6.086793 2.129036 6.012952 6.664971 6.305319 0.964539 0.000000 3.722754 3.540944 2.860098 4.909211 4.349418 4.040002 4.924880 5.179763 3.072681 0.966871 5.972945 6.843600 3.992347 3.402244 5.889320 3.983041 2.737736 1.770716 5.846115 5.657088 0.000000 4.145179 3.828899 3.274244 5.193683 5.009547 4.808532 5.618050 5.529406 3.432597 1.531039 6.668093 7.522814 4.846876 4.190072 6.489212 4.910111 3.266401 2.325461 6.223745 5.965520 0.959036 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:-.319,-.3998,.8073;.8231,-.5723,1.5491;-.2368,-1.1223,-.4082;-1.4606,-.7836,1.4857;-.446,1.0735,.4954;.3971,1.5514,.1247;-1.2902,1.3493,.0015;-2.796,-1.3953,-1.4113;3.1704,.0438,1.0154;1.4534,-1.4996,-1.2027;-2.6022,1.6275,-.7528;-3.2293,2.1318,-.2296;1.624,2.1741,-.3675;2.3841,1.5555,-.1665;-2.9997,.7333,-.8731;1.6411,2.3216,-1.3159;3.4356,.3567,.1459;3.1805,-.368,-.4631;-3.3936,-.9493,-.8051;-3.0503,-1.1761,.0673;2.3798,-1.5895,-1.4643;2.6213,-2.489,-1.2354; 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0.000000 1.382941 0.000000 1.417863 2.304297 0.000000 1.396663 2.320806 2.295482 0.000000 1.516558 2.343239 2.383783 2.344484 0.000000 2.162520 2.622668 2.711063 3.272257 1.025370 0.000000 2.147939 3.248460 2.732847 2.564818 1.010434 1.683979 0.000000 3.881102 5.167603 3.447846 3.279700 4.338510 5.085096 3.810932 0.000000 3.208826 2.161361 3.558055 4.426764 3.565682 3.148286 4.540166 6.911380 0.000000 2.887796 3.011546 1.832010 3.989324 3.668586 3.504190 4.189542 4.964336 3.105100 0.000000 3.446549 4.705907 3.697147 3.430086 2.584536 3.136559 1.576837 3.300676 6.071710 5.221757 0.000000 4.146333 5.334322 4.578291 3.966621 3.177805 3.740255 2.205430 3.896822 6.733379 6.137649 0.962188 0.000000 3.430898 3.486600 3.676977 4.691559 2.540827 1.518096 3.103247 6.368914 2.969162 3.750310 4.360669 4.935734 0.000000 3.443532 3.154464 3.635471 4.794201 2.956175 2.042033 3.708793 6.704984 2.111118 3.350029 5.087654 5.720474 0.998445 0.000000 3.406068 4.757203 3.514615 3.105667 2.972586 3.679284 2.070962 2.361568 6.338137 5.162283 0.987401 1.565950 4.995943 5.608547 0.000000 4.009438 4.222262 3.954304 5.271846 3.139880 2.152474 3.496189 6.494817 3.628090 3.823857 4.510871 5.130596 0.962114 1.575206 5.157421 0.000000 3.727224 2.925836 3.821002 5.053116 3.884067 3.249336 4.785660 7.224954 0.966425 3.031202 6.253607 6.951904 2.650641 1.667814 6.587708 3.118326 0.000000 3.673968 3.043885 3.414516 5.002192 4.050797 3.489434 4.874549 6.844410 1.530731 2.243802 6.245010 7.033244 3.022366 2.136677 6.474508 3.286980 0.978913 0.000000 3.535193 4.846516 3.457479 2.772138 3.825179 4.671092 3.233628 0.962220 6.698579 5.164019 2.690435 3.168911 6.059550 6.457586 1.729724 6.283177 7.074774 6.821005 0.000000 2.793829 4.022344 2.907150 1.862369 3.347694 4.259926 2.983398 1.544174 5.980871 4.680451 2.931397 3.460237 5.693363 5.981948 2.133441 6.036499 6.447520 6.227984 0.972330 0.000000 3.708041 3.583363 2.781756 4.882872 4.367583 4.020329 4.951302 5.905878 3.062384 0.971967 6.029556 6.938270 3.909775 3.345308 6.046434 3.893292 2.760738 1.817624 6.124526 5.650661 0.000000 4.312566 4.134690 3.308005 5.345400 5.164319 4.911762 5.731280 6.202774 3.686053 1.548625 6.750939 7.675778 4.864423 4.263461 6.661114 4.847993 3.465001 2.500148 6.523869 6.037207 0.961373 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:-.2809,-.4339,.7119;.8206,-.6348,1.5236;-.0872,-1.0398,-.5552;-1.4706,-.9053,1.2716;-.4427,1.0609,.5139;.3772,1.5419,.1294;-1.2923,1.3389,.0428;-3.4201,-1.5273,-1.2913;2.8757,-.0722,1.1608;1.5436,-1.4441,-1.2856;-2.6403,1.629,-.722;-3.2669,2.2466,-.3324;1.6684,2.1841,-.345;2.4074,1.5634,-.0892;-3.0991,.7569,-.7851;1.7733,2.3728,-1.2825;3.3627,.2902,.4088;3.2539,-.3883,-.2884;-3.5419,-.9014,-.5708;-2.9118,-1.1654,.1211;2.4797,-1.4467,-1.547;2.711,-2.3633,-1.7221; 1.2135399 0.5429432 0.4885718 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 -4.31245972e-01 -2.93886278e-02 -8.29553167e-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 0.001431272 -0.001214791 -0.003474289 0.001160095 -0.007863400 0.005692789 -0.007322032 0.001366203 0.003159464 0.002348903 0.008437308 -0.004132611 -0.001451928 -0.001156273 -0.002605561 0.002047718 0.003540948 0.000139890 0.001476984 -0.001859352 0.002967303 -0.001991674 0.000540945 0.003287697 0.003901308 0.000994356 0.000759580 0.002518994 0.004189616 -0.003449086 -0.001268571 -0.001144540 0.000036205 0.000603257 0.000660340 -0.003473851 0.000239729 -0.001370858 -0.000695362 -0.000890289 -0.000844428 0.000412504 0.000118988 0.002381996 -0.000120181 -0.003035341 -0.000840156 -0.000930797 -0.001300240 -0.002137634 -0.001043851 -0.000623831 0.000797244 0.001506882 -0.001437928 -0.000256134 -0.003211179 0.004778771 -0.002210289 0.002470649 -0.001515453 -0.003349665 -0.000779782 0.000211270 0.001338563 0.003483589 0.008437308 0.002754855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549105886242 -783.549106607622 -0.000000721381 -783.549106604781 0.000000002841 -783.549106618629 -0.000000013849 -783.549106618826 -0.000000000196 -783.549106618831 -0.000000000005 -783.549106619 6 7.811809305959e+02 -3.211331522896e+03 9.706110698139e+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) PT12461.800S Fri Sep 30 01:56:38 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 0.844170 -0.327121 -0.415827 -0.353307 -0.876009 0.573787 0.522143 0.258145 0.265328 0.306512 -0.687423 0.283190 -0.698594 0.426674 0.413852 0.271380 -0.627907 0.398966 -0.520666 0.277776 -0.610867 0.275798 -0.00000 -24.65960 -24.65956 -24.65385 -19.18110 -19.15796 -19.15375 -19.14885 -19.14358 -19.12837 -6.88016 -1.21684 -1.17439 -1.17099 -1.08179 -1.05172 -1.04065 -1.03636 -1.03290 -1.01380 -0.60956 -0.60602 -0.57554 -0.56352 -0.56277 -0.55980 -0.54439 -0.53215 -0.51895 -0.51027 -0.45720 -0.44460 -0.43602 -0.43033 -0.42171 -0.41618 -0.41158 -0.40701 -0.39773 -0.38633 -0.38291 -0.37662 -0.35795 -0.34854 -0.34690 -0.33664 -0.32332 -0.01900 0.00137 0.01377 0.03412 0.03835 0.06628 0.07712 0.08352 0.10091 0.10914 0.11817 0.13020 0.13664 0.14201 0.14449 0.14909 0.15789 0.16774 0.17110 0.17248 0.17734 0.18614 0.18674 0.19854 0.20194 0.21035 0.21273 0.22178 0.23698 0.24388 0.24526 0.25647 0.26421 0.26948 0.27798 0.28095 0.28138 0.29205 0.29769 0.30725 0.31198 0.32270 0.33591 0.34477 0.34997 0.35838 0.36932 0.37709 0.38834 0.40686 0.42452 0.45015 0.46584 0.47518 0.48266 0.48975 0.50371 0.50495 0.51082 0.53643 0.54032 0.55095 0.56208 0.57093 0.58265 0.59235 0.60195 0.61577 0.63666 0.65090 0.67931 0.75568 0.91375 0.92056 0.92661 0.94680 0.95198 0.96955 0.97708 0.97745 0.99216 0.99493 1.00401 1.02452 1.03001 1.05011 1.05786 1.06912 1.07913 1.09513 1.10694 1.15764 1.21088 1.21846 1.24367 1.25035 1.25905 1.28424 1.30211 1.30527 1.31838 1.33185 1.33680 1.36253 1.36453 1.37803 1.38473 1.39001 1.39586 1.40726 1.41593 1.42898 1.43600 1.44677 1.46445 1.49364 1.50612 1.51542 1.54358 1.55930 1.57169 1.59065 1.60947 1.61227 1.62891 1.67001 1.70267 1.71456 1.72836 1.74398 1.77994 1.80443 1.87334 1.93835 1.94938 1.98850 2.00236 2.01598 2.02733 2.03214 2.05791 2.10874 2.18561 2.22918 2.24863 2.26771 2.28541 2.29998 2.33426 2.35357 2.38703 2.41879 2.47049 2.51266 2.52323 2.54041 2.63979 2.65553 2.66902 2.68410 2.70592 2.76559 2.80432 2.83600 3.07036 3.07559 3.09636 3.10550 3.13047 3.13094 3.13572 3.16970 3.18534 3.20977 3.22669 3.25627 3.27496 3.27963 3.29348 3.30180 3.33280 3.44123 3.62977 3.65502 3.68563 3.69570 3.72187 3.74815 3.77667 3.79312 3.79972 3.81355 3.82462 3.83036 3.85691 3.86838 3.87968 3.88990 3.89483 3.90309 3.91622 3.94907 3.97104 4.07571 4.24099 4.25766 4.37754 4.63686 4.65679 4.95339 4.96035 4.97130 4.97626 5.01185 5.05307 5.32575 5.35150 5.35418 5.36828 5.40896 5.50776 5.60113 5.62323 5.62876 5.63834 5.64937 5.77228 6.29063 6.33811 6.35056 6.39289 6.43376 6.44163 6.51113 6.63399 6.67045 14.53160 49.84392 49.85882 49.87546 49.88714 49.92609 49.94106 66.81982 66.82637 66.84562 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 0.835857 -0.340362 -0.378706 -0.349498 -0.837251 0.559814 0.524037 0.266774 0.268966 0.298117 -0.683861 0.285635 -0.683284 0.399122 0.410767 0.270557 -0.596397 0.363809 -0.574947 0.294074 -0.617755 0.284532 -0.00000 -7.46525849e-01 -1.04865856e-01 -1.20214247e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8975 -0.2665 -3.0555 3.6066 -61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476 -3.3235 7.4517 -4.1282 -7.9182 -0.6541 3.3476 -41.4752 -22.3889 -3.7637 -6.9882 -4.5380 -16.0794 2.5490 -3.5497 -22.0524 -11.5834 -1954.4789 -548.3641 -371.7093 -141.6031 -8.7384 -77.8242 20.1374 17.1433 8.1320 -275.8003 -330.4606 -131.8364 34.3674 -39.2781 21.4717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6.831E-9 8.734E-6 -3.8666322,-4.8166632,8.6832955,-1.2542136,-0.9182442,2.2373527 C01 [X(B1F3H12O6)] -1.0372532 0.9336362 -0.2566582 -0.000002964 0.000017662 0.000033940 0.000003073 -0.000004211 0.000000030 0.000004761 0.000001310 0.000003231 -0.000003183 -0.000000890 -0.000003658 0.000002573 -0.000012206 -0.000007863 0.000002286 -0.000005060 0.000000212 -0.000014262 0.000014834 -0.000011338 -0.000005202 -0.000001236 0.000005841 0.000001394 0.000003957 -0.000001231 -0.000002788 0.000013970 -0.000008213 0.000010643 -0.000026543 0.000001107 -0.000004254 0.000007322 -0.000004357 -0.000006931 -0.000007503 -0.000008565 0.000012324 0.000005176 0.000003410 0.000003183 0.000010793 0.000008284 -0.000001679 0.000001019 -0.000001181 -0.000008833 0.000000137 0.000001767 0.000004169 -0.000015418 0.000003601 -0.000000109 0.000005202 -0.000016255 0.000002341 -0.000005348 0.000006575 0.000004730 -0.000006098 -0.000007244 -0.000001273 0.000003130 0.000001906 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-BF3 CONF33 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; Optimization 6Agua-BF3 CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 17 19 18 21 20 22 1.3829 1.4179 1.3967 1.5166 1.832 1.0254 1.0104 1.5181 1.5768 0.9622 0.9664 0.972 0.9622 0.9874 0.9984 0.9621 1.6678 1.7297 0.9789 1.8176 0.9723 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 18 22 22 110.7112 113.2185 107.7429 109.288 108.6062 107.1052 124.9057 115.2195 114.9483 111.6183 118.5816 105.4111 106.8704 106.646 118.7012 106.9066 103.2935 103.7863 104.6442 119.8971 105.9175 100.521 102.856 106.4521 125.365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 3 13 11 17 5 5 3 13 11 17 6 7 10 14 15 18 6 7 10 14 15 18 13 11 21 17 19 21 13 11 21 17 19 21 10 20 9 1 1 1 10 20 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0351 166.7507 167.2017 163.8027 162.2912 185.0195 182.2009 187.4352 179.2293 175.8566 172.4023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 10 10 10 6 7 6 7 6 7 18 22 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -22.3547 -147.7249 95.7482 56.2629 -171.8046 -63.7051 68.2274 178.3732 -49.6944 -12.3133 119.7434 125.2391 6.3864 -102.5247 138.6226 -22.1646 98.0177 -156.6952 -36.5128 -96.0981 15.7689 140.6063 -107.5267 -28.5574 78.0851 -153.6869 -47.0444 43.5343 -74.9085 -60.7641 -179.2069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00063 0.00092 0.00247 0.00278 0.00373 0.00483 0.00541 0.00574 0.00803 0.00875 0.01045 0.01350 0.01391 0.01518 0.01626 0.01752 0.01828 0.02056 0.02117 0.02300 0.02496 0.02646 0.02884 0.02907 0.03012 0.03409 0.03511 0.03708 0.04738 0.05622 0.06350 0.06647 0.07132 0.07422 0.08133 0.08933 0.09353 0.10191 0.11103 0.12650 0.16431 0.18003 0.24806 0.27136 0.29490 0.35645 0.37984 0.39976 0.41131 0.45432 0.46930 0.49289 0.49804 0.52360 0.53962 0.53982 0.54020 0.54261 0.98078 Angle between quadratic step and forces= 75.68 degrees. 1 2 3 0.00144701 0.00000149 0.00000000 0.00000106 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.61338 2.67937 2.63931 2.86588 3.46200 1.93767 1.90944 2.86879 2.97979 1.81833 1.82628 1.83675 1.81827 1.86592 1.88679 1.81813 3.15171 3.26870 1.84988 3.43481 1.83744 1.81673 1.93228 1.97604 1.88047 1.90744 1.89553 1.86934 2.18002 2.01096 2.00623 1.94811 2.06964 1.83977 1.86524 1.86132 2.07173 1.86587 1.80281 1.81141 1.82639 2.09260 1.84861 1.75442 1.79518 1.85794 2.18803 3.11056 3.05494 2.91035 2.91822 2.85890 2.83252 3.22920 3.18001 3.27136 3.12814 3.06928 3.00899 -0.39016 -2.57829 1.67112 0.98197 -2.99856 -1.11186 1.19079 3.11320 -0.86733 -0.21491 2.08992 2.18583 0.11146 -1.78939 2.41942 -0.38685 1.71073 -2.73485 -0.63727 -1.67723 0.27522 2.45404 -1.87670 -0.49842 1.36284 -2.68234 -0.82108 0.75982 -1.30740 -1.06053 -3.12775 0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00013 -0.00065 -0.00002 0.00007 0.00013 -0.00043 0.00002 0.00001 0.00003 -0.00000 0.00006 0.00000 0.00001 0.00012 -0.00030 -0.00005 0.00064 0.00003 0.00000 0.00006 0.00004 -0.00006 -0.00003 0.00004 -0.00006 -0.00054 0.00026 0.00007 -0.00000 0.00079 0.00000 0.00005 -0.00031 -0.00030 -0.00010 -0.00002 -0.00003 -0.00052 -0.00060 -0.00011 -0.00009 0.00085 -0.00002 0.00056 0.00023 -0.00016 0.00015 0.00017 0.00011 -0.00071 -0.00024 0.00008 -0.00052 -0.00057 0.00013 -0.00076 -0.00224 -0.00231 -0.00225 -0.00091 -0.00056 -0.00097 -0.00062 -0.00093 -0.00058 0.00265 0.00394 0.00122 0.00070 0.00165 0.00113 -0.00014 -0.00070 -0.00050 -0.00105 0.00036 -0.00005 -0.00067 -0.00108 0.00047 0.00031 0.00115 0.00100 -0.00114 -0.00239 -0.00089 -0.00214 -0.00000 -0.00003 -0.00001 0.00013 -0.00065 -0.00002 0.00007 0.00013 -0.00043 0.00002 0.00001 0.00003 -0.00000 0.00006 0.00000 0.00001 0.00012 -0.00030 -0.00005 0.00064 0.00003 0.00000 0.00006 0.00004 -0.00006 -0.00003 0.00004 -0.00006 -0.00055 0.00026 0.00007 -0.00000 0.00079 0.00000 0.00005 -0.00031 -0.00030 -0.00010 -0.00002 -0.00003 -0.00052 -0.00060 -0.00011 -0.00009 0.00085 -0.00002 0.00056 0.00023 -0.00016 0.00015 0.00017 0.00011 -0.00071 -0.00024 0.00008 -0.00052 -0.00057 0.00013 -0.00076 -0.00224 -0.00231 -0.00225 -0.00091 -0.00056 -0.00097 -0.00062 -0.00093 -0.00058 0.00265 0.00394 0.00122 0.00070 0.00165 0.00113 -0.00014 -0.00070 -0.00049 -0.00105 0.00036 -0.00005 -0.00067 -0.00108 0.00047 0.00031 0.00115 0.00100 -0.00114 -0.00239 -0.00089 -0.00214 2.61338 2.67934 2.63930 2.86601 3.46135 1.93765 1.90952 2.86892 2.97936 1.81835 1.82629 1.83678 1.81827 1.86597 1.88679 1.81815 3.15183 3.26841 1.84983 3.43545 1.83746 1.81674 1.93233 1.97608 1.88041 1.90741 1.89558 1.86928 2.17947 2.01122 2.00630 1.94810 2.07042 1.83978 1.86529 1.86101 2.07143 1.86577 1.80279 1.81138 1.82587 2.09200 1.84850 1.75433 1.79603 1.85792 2.18859 3.11079 3.05478 2.91050 2.91839 2.85900 2.83181 3.22896 3.18009 3.27084 3.12757 3.06941 3.00822 -0.39240 -2.58060 1.66887 0.98106 -2.99912 -1.11283 1.19017 3.11227 -0.86791 -0.21226 2.09386 2.18705 0.11216 -1.78774 2.42055 -0.38698 1.71003 -2.73534 -0.63832 -1.67686 0.27517 2.45337 -1.87777 -0.49795 1.36315 -2.68119 -0.82008 0.75868 -1.30979 -1.06142 -3.12990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.006014 0.001447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.421144e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.0117180748 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) -0.0213022079 0.000000 1.382941 0.000000 1.417863 2.304297 0.000000 1.396663 2.320806 2.295482 0.000000 1.516558 2.343239 2.383783 2.344484 0.000000 2.162520 2.622668 2.711063 3.272257 1.025370 0.000000 2.147939 3.248460 2.732847 2.564818 1.010434 1.683979 0.000000 3.881102 5.167603 3.447846 3.279700 4.338510 5.085096 3.810932 0.000000 3.208826 2.161361 3.558055 4.426764 3.565682 3.148286 4.540166 6.911380 0.000000 2.887796 3.011546 1.832010 3.989324 3.668586 3.504190 4.189542 4.964336 3.105100 0.000000 3.446549 4.705907 3.697147 3.430086 2.584536 3.136559 1.576837 3.300676 6.071710 5.221757 0.000000 4.146333 5.334322 4.578291 3.966621 3.177805 3.740255 2.205430 3.896822 6.733379 6.137649 0.962188 0.000000 3.430898 3.486600 3.676977 4.691559 2.540827 1.518096 3.103247 6.368914 2.969162 3.750310 4.360669 4.935734 0.000000 3.443532 3.154464 3.635471 4.794201 2.956175 2.042033 3.708793 6.704984 2.111118 3.350029 5.087654 5.720474 0.998445 0.000000 3.406068 4.757203 3.514615 3.105667 2.972586 3.679284 2.070962 2.361568 6.338137 5.162283 0.987401 1.565950 4.995943 5.608547 0.000000 4.009438 4.222262 3.954304 5.271846 3.139880 2.152474 3.496189 6.494817 3.628090 3.823857 4.510871 5.130596 0.962114 1.575206 5.157421 0.000000 3.727224 2.925836 3.821002 5.053116 3.884067 3.249336 4.785660 7.224954 0.966425 3.031202 6.253607 6.951904 2.650641 1.667814 6.587708 3.118326 0.000000 3.673968 3.043885 3.414516 5.002192 4.050797 3.489434 4.874549 6.844410 1.530731 2.243802 6.245010 7.033244 3.022366 2.136677 6.474508 3.286980 0.978913 0.000000 3.535193 4.846516 3.457479 2.772138 3.825179 4.671092 3.233628 0.962220 6.698579 5.164019 2.690435 3.168911 6.059550 6.457586 1.729724 6.283177 7.074774 6.821005 0.000000 2.793829 4.022344 2.907150 1.862369 3.347694 4.259926 2.983398 1.544174 5.980871 4.680451 2.931397 3.460237 5.693363 5.981948 2.133441 6.036499 6.447520 6.227984 0.972330 0.000000 3.708041 3.583363 2.781756 4.882872 4.367583 4.020329 4.951302 5.905878 3.062384 0.971967 6.029556 6.938270 3.909775 3.345308 6.046434 3.893292 2.760738 1.817624 6.124526 5.650661 0.000000 4.312566 4.134690 3.308005 5.345400 5.164319 4.911762 5.731280 6.202774 3.686053 1.548625 6.750939 7.675778 4.864423 4.263461 6.661114 4.847993 3.465001 2.500148 6.523869 6.037207 0.961373 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:-.2809,-.4339,.7119;.8206,-.6348,1.5236;-.0872,-1.0398,-.5552;-1.4706,-.9053,1.2716;-.4427,1.0609,.5139;.3772,1.5419,.1294;-1.2923,1.3389,.0428;-3.4201,-1.5273,-1.2913;2.8757,-.0722,1.1608;1.5436,-1.4441,-1.2856;-2.6403,1.629,-.722;-3.2669,2.2466,-.3324;1.6684,2.1841,-.345;2.4074,1.5634,-.0892;-3.0991,.7569,-.7851;1.7733,2.3728,-1.2825;3.3627,.2902,.4088;3.2539,-.3883,-.2884;-3.5419,-.9014,-.5708;-2.9118,-1.1654,.1211;2.4797,-1.4467,-1.547;2.711,-2.3633,-1.7221; 1.2135399 0.5429432 0.4885718 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 -783.549106618827 -783.549106619 1 7.811809303973e+02 -3.211331511506e+03 9.706110586233e+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= 9.90D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-07 4.53D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.69D-10 1.29D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.32D-13 3.96D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 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. 73.021 -0.326 65.923 1.278 0.065 59.493 79.879 -0.875 76.913 0.749 0.343 74.848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3307.400S Fri Sep 30 02:04:19 2022 -24.65960 -24.65956 -24.65385 -19.18110 -19.15796 -19.15375 -19.14885 -19.14358 -19.12837 -6.88016 -1.21684 -1.17439 -1.17099 -1.08179 -1.05172 -1.04065 -1.03636 -1.03290 -1.01380 -0.60956 -0.60602 -0.57554 -0.56352 -0.56277 -0.55980 -0.54439 -0.53215 -0.51895 -0.51027 -0.45720 -0.44460 -0.43602 -0.43033 -0.42171 -0.41618 -0.41158 -0.40701 -0.39773 -0.38633 -0.38291 -0.37662 -0.35795 -0.34854 -0.34690 -0.33664 -0.32332 -0.01900 0.00137 0.01377 0.03412 0.03835 0.06628 0.07712 0.08352 0.10091 0.10914 0.11817 0.13020 0.13664 0.14201 0.14449 0.14909 0.15789 0.16774 0.17110 0.17248 0.17734 0.18614 0.18674 0.19854 0.20194 0.21035 0.21273 0.22178 0.23698 0.24388 0.24526 0.25647 0.26421 0.26948 0.27798 0.28095 0.28138 0.29205 0.29769 0.30725 0.31198 0.32270 0.33591 0.34477 0.34997 0.35838 0.36932 0.37709 0.38834 0.40686 0.42452 0.45015 0.46584 0.47518 0.48266 0.48975 0.50371 0.50495 0.51082 0.53643 0.54032 0.55095 0.56208 0.57093 0.58265 0.59235 0.60195 0.61577 0.63666 0.65090 0.67931 0.75568 0.91375 0.92056 0.92661 0.94680 0.95198 0.96955 0.97708 0.97745 0.99216 0.99493 1.00401 1.02452 1.03001 1.05011 1.05786 1.06912 1.07913 1.09513 1.10694 1.15764 1.21088 1.21846 1.24367 1.25035 1.25905 1.28424 1.30211 1.30527 1.31838 1.33185 1.33680 1.36253 1.36453 1.37803 1.38473 1.39001 1.39586 1.40726 1.41593 1.42898 1.43600 1.44677 1.46445 1.49364 1.50612 1.51542 1.54358 1.55930 1.57169 1.59065 1.60947 1.61227 1.62891 1.67001 1.70267 1.71456 1.72836 1.74398 1.77994 1.80443 1.87334 1.93835 1.94938 1.98850 2.00236 2.01598 2.02733 2.03214 2.05791 2.10874 2.18561 2.22918 2.24863 2.26771 2.28541 2.29998 2.33426 2.35357 2.38703 2.41879 2.47049 2.51266 2.52323 2.54041 2.63979 2.65553 2.66902 2.68410 2.70592 2.76559 2.80432 2.83600 3.07036 3.07559 3.09636 3.10550 3.13047 3.13094 3.13572 3.16970 3.18534 3.20977 3.22669 3.25627 3.27496 3.27963 3.29348 3.30180 3.33280 3.44123 3.62977 3.65502 3.68563 3.69570 3.72187 3.74815 3.77667 3.79312 3.79972 3.81355 3.82462 3.83036 3.85691 3.86838 3.87968 3.88990 3.89483 3.90309 3.91622 3.94907 3.97104 4.07571 4.24099 4.25766 4.37754 4.63686 4.65679 4.95339 4.96035 4.97130 4.97626 5.01185 5.05307 5.32575 5.35150 5.35418 5.36828 5.40896 5.50776 5.60113 5.62323 5.62876 5.63834 5.64937 5.77228 6.29063 6.33811 6.35056 6.39289 6.43376 6.44163 6.51113 6.63399 6.67045 14.53160 49.84392 49.85882 49.87546 49.88714 49.92609 49.94106 66.81982 66.82637 66.84562 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 0.835857 -0.340362 -0.378706 -0.349498 -0.837251 0.559814 0.524037 0.266774 0.268966 0.298117 -0.683861 0.285635 -0.683284 0.399122 0.410767 0.270557 -0.596397 0.363809 -0.574947 0.294074 -0.617755 0.284532 -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 0.835857 -0.340362 -0.378706 -0.349498 0.246600 0.012541 -0.013605 0.036378 -0.014100 -0.035105 -0.00000 -7.46525686e-01 -1.04866014e-01 -1.20214179e+00 7.30208377e+01 -3.25653840e-01 6.59226123e+01 1.27843715e+00 6.46441363e-02 5.94925322e+01 -0.0007 -0.0005 0.0011 2.3023 4.5743 6.9694 24.9589 27.6856 38.8880 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5491066 1.694E-9 8.732E-6 0.1640535 0.1824967 -783.3666099 -783.3656657 -783.4323684 -3.8666334,-4.8166636,8.683297,-1.2542153,-0.9182439,2.2373542 C01 [X(B1F3H12O6)] -1.0372526 0.933636 -0.256658 1.7668152 0.1151712 -0.0576863 0.0510979 1.9326536 -0.0328704 0.0637342 -0.0955574 1.9587196 -0.6045369 0.1643231 -0.1463739 0.1452268 -0.8111712 0.2620728 -0.1531215 0.2759889 -0.6777939 -0.8128482 0.057113 0.359319 0.0814653 -0.5910051 -0.0442357 0.2920382 0.0025105 -0.8044604 -0.6738472 -0.2536208 0.0690838 -0.2336166 -1.0133585 0.2025176 0.0375951 0.1662813 -0.5278359 -0.6914468 -0.2360626 -0.168898 -0.2140785 -1.2438165 0.1497825 -0.1733113 0.164137 -1.1325831 0.5546541 0.5480693 -0.137982 0.4764849 1.1393173 -0.1479937 -0.1149082 -0.1525319 0.2879246 0.3353295 -0.2473843 0.2192915 -0.2014474 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-0.000008556 0.000012319 0.000005180 0.000003400 0.000003179 0.000010782 0.000008275 -0.000001696 0.000001018 -0.000001178 -0.000008813 0.000000116 0.000001748 0.000004153 -0.000015395 0.000003617 -0.000000100 0.000005214 -0.000016278 0.000002356 -0.000005371 0.000006584 0.000004696 -0.000006109 -0.000007227 -0.000001270 0.000003124 0.000001909 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; Gaussian 16 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; 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 CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 676.0117180748 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) -0.0213022079 0.000000 1.382941 0.000000 1.417863 2.304297 0.000000 1.396663 2.320806 2.295482 0.000000 1.516558 2.343239 2.383783 2.344484 0.000000 2.162520 2.622668 2.711063 3.272257 1.025370 0.000000 2.147939 3.248460 2.732847 2.564818 1.010434 1.683979 0.000000 3.881102 5.167603 3.447846 3.279700 4.338510 5.085096 3.810932 0.000000 3.208826 2.161361 3.558055 4.426764 3.565682 3.148286 4.540166 6.911380 0.000000 2.887796 3.011546 1.832010 3.989324 3.668586 3.504190 4.189542 4.964336 3.105100 0.000000 3.446549 4.705907 3.697147 3.430086 2.584536 3.136559 1.576837 3.300676 6.071710 5.221757 0.000000 4.146333 5.334322 4.578291 3.966621 3.177805 3.740255 2.205430 3.896822 6.733379 6.137649 0.962188 0.000000 3.430898 3.486600 3.676977 4.691559 2.540827 1.518096 3.103247 6.368914 2.969162 3.750310 4.360669 4.935734 0.000000 3.443532 3.154464 3.635471 4.794201 2.956175 2.042033 3.708793 6.704984 2.111118 3.350029 5.087654 5.720474 0.998445 0.000000 3.406068 4.757203 3.514615 3.105667 2.972586 3.679284 2.070962 2.361568 6.338137 5.162283 0.987401 1.565950 4.995943 5.608547 0.000000 4.009438 4.222262 3.954304 5.271846 3.139880 2.152474 3.496189 6.494817 3.628090 3.823857 4.510871 5.130596 0.962114 1.575206 5.157421 0.000000 3.727224 2.925836 3.821002 5.053116 3.884067 3.249336 4.785660 7.224954 0.966425 3.031202 6.253607 6.951904 2.650641 1.667814 6.587708 3.118326 0.000000 3.673968 3.043885 3.414516 5.002192 4.050797 3.489434 4.874549 6.844410 1.530731 2.243802 6.245010 7.033244 3.022366 2.136677 6.474508 3.286980 0.978913 0.000000 3.535193 4.846516 3.457479 2.772138 3.825179 4.671092 3.233628 0.962220 6.698579 5.164019 2.690435 3.168911 6.059550 6.457586 1.729724 6.283177 7.074774 6.821005 0.000000 2.793829 4.022344 2.907150 1.862369 3.347694 4.259926 2.983398 1.544174 5.980871 4.680451 2.931397 3.460237 5.693363 5.981948 2.133441 6.036499 6.447520 6.227984 0.972330 0.000000 3.708041 3.583363 2.781756 4.882872 4.367583 4.020329 4.951302 5.905878 3.062384 0.971967 6.029556 6.938270 3.909775 3.345308 6.046434 3.893292 2.760738 1.817624 6.124526 5.650661 0.000000 4.312566 4.134690 3.308005 5.345400 5.164319 4.911762 5.731280 6.202774 3.686053 1.548625 6.750939 7.675778 4.864423 4.263461 6.661114 4.847993 3.465001 2.500148 6.523869 6.037207 0.961373 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:-.2809,-.4339,.7119;.8206,-.6348,1.5236;-.0872,-1.0398,-.5552;-1.4706,-.9053,1.2716;-.4427,1.0609,.5139;.3772,1.5419,.1294;-1.2923,1.3389,.0428;-3.4201,-1.5273,-1.2913;2.8757,-.0722,1.1608;1.5436,-1.4441,-1.2856;-2.6403,1.629,-.722;-3.2669,2.2466,-.3324;1.6684,2.1841,-.345;2.4074,1.5634,-.0892;-3.0991,.7569,-.7851;1.7733,2.3728,-1.2825;3.3627,.2902,.4088;3.2539,-.3883,-.2884;-3.5419,-.9014,-.5708;-2.9118,-1.1654,.1211;2.4797,-1.4467,-1.547;2.711,-2.3633,-1.7221; 1.2135399 0.5429432 0.4885718 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 -783.549106618827 -783.549106619 1 7.811809302980e+02 -3.211331511351e+03 9.706110585669e+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. PT47.400S Fri Sep 30 02:04:25 2022 -24.65960 -24.65956 -24.65385 -19.18110 -19.15796 -19.15375 -19.14885 -19.14358 -19.12837 -6.88016 -1.21684 -1.17439 -1.17099 -1.08179 -1.05172 -1.04065 -1.03636 -1.03290 -1.01380 -0.60956 -0.60602 -0.57554 -0.56352 -0.56277 -0.55980 -0.54439 -0.53215 -0.51895 -0.51027 -0.45720 -0.44460 -0.43602 -0.43033 -0.42171 -0.41618 -0.41158 -0.40701 -0.39773 -0.38633 -0.38291 -0.37662 -0.35795 -0.34854 -0.34690 -0.33664 -0.32332 -0.01900 0.00137 0.01377 0.03412 0.03835 0.06628 0.07712 0.08352 0.10091 0.10914 0.11817 0.13020 0.13664 0.14201 0.14449 0.14909 0.15789 0.16774 0.17110 0.17248 0.17734 0.18614 0.18674 0.19854 0.20194 0.21035 0.21273 0.22178 0.23698 0.24388 0.24526 0.25647 0.26421 0.26948 0.27798 0.28095 0.28138 0.29205 0.29769 0.30725 0.31198 0.32270 0.33591 0.34477 0.34997 0.35838 0.36932 0.37709 0.38834 0.40686 0.42452 0.45015 0.46584 0.47518 0.48266 0.48975 0.50371 0.50495 0.51082 0.53643 0.54032 0.55095 0.56208 0.57093 0.58265 0.59235 0.60195 0.61577 0.63666 0.65090 0.67931 0.75568 0.91375 0.92056 0.92661 0.94680 0.95198 0.96955 0.97708 0.97745 0.99216 0.99493 1.00401 1.02452 1.03001 1.05011 1.05786 1.06912 1.07913 1.09513 1.10694 1.15764 1.21088 1.21846 1.24367 1.25035 1.25905 1.28424 1.30211 1.30527 1.31838 1.33185 1.33680 1.36253 1.36453 1.37803 1.38473 1.39001 1.39586 1.40726 1.41593 1.42898 1.43600 1.44677 1.46445 1.49364 1.50612 1.51542 1.54358 1.55930 1.57169 1.59065 1.60947 1.61227 1.62891 1.67001 1.70267 1.71456 1.72836 1.74398 1.77994 1.80443 1.87334 1.93835 1.94938 1.98850 2.00236 2.01598 2.02733 2.03214 2.05791 2.10874 2.18561 2.22918 2.24863 2.26771 2.28541 2.29998 2.33426 2.35357 2.38703 2.41879 2.47049 2.51266 2.52323 2.54041 2.63979 2.65553 2.66902 2.68410 2.70592 2.76559 2.80432 2.83600 3.07036 3.07559 3.09636 3.10550 3.13047 3.13094 3.13572 3.16970 3.18534 3.20977 3.22669 3.25627 3.27496 3.27963 3.29348 3.30180 3.33280 3.44123 3.62977 3.65502 3.68563 3.69570 3.72187 3.74815 3.77667 3.79312 3.79972 3.81355 3.82462 3.83036 3.85691 3.86838 3.87968 3.88990 3.89483 3.90309 3.91622 3.94907 3.97104 4.07571 4.24099 4.25766 4.37754 4.63686 4.65679 4.95339 4.96035 4.97130 4.97626 5.01185 5.05307 5.32575 5.35150 5.35418 5.36828 5.40896 5.50776 5.60113 5.62323 5.62876 5.63834 5.64937 5.77228 6.29063 6.33811 6.35056 6.39289 6.43376 6.44163 6.51113 6.63399 6.67045 14.53160 49.84392 49.85882 49.87546 49.88714 49.92609 49.94106 66.81982 66.82637 66.84562 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 0.835857 -0.340362 -0.378706 -0.349498 -0.837251 0.559814 0.524037 0.266774 0.268966 0.298117 -0.683861 0.285635 -0.683284 0.399122 0.410767 0.270557 -0.596397 0.363809 -0.574947 0.294074 -0.617755 0.284532 -0.00000 -1.8975 -0.2665 -3.0555 3.6066 -61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476 -3.3235 7.4517 -4.1282 -7.9182 -0.6541 3.3476 -41.4752 -22.3889 -3.7637 -6.9882 -4.5380 -16.0794 2.5490 -3.5497 -22.0524 -11.5834 -1954.4788 -548.3641 -371.7093 -141.6031 -8.7384 -77.8242 20.1374 17.1433 8.1320 -275.8003 -330.4607 -131.8364 34.3674 -39.2781 21.4717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491066 RMSD=1.398e-09 Dipole=-1.0372529,0.933636,-0.2566583 Quadrupole=-3.8666337,-4.8166621,8.6832958,-1.2542133,-0.9182446,2.2373509 PG=C01 [X(B1F3H12O6)] 0 0.7721013837 0.2585011591 0.1522832553 0 1.4385863196 -0.7008911764 0.8924800693 0 -0.3671781911 0.7299783885 0.8523460793 0 1.5796382759 1.3428147962 -0.1981663822 0 0.312244922 -0.3908443154 -1.1387742763 0 -0.2734806043 -1.224594979 -1.0240139133 0 -0.0754469211 0.2453918403 -1.8213256537 0 -0.5021718195 3.840041908 -0.6298570464 0 0.6785580407 -2.5745987301 1.6560638055 0 -1.2337329771 -0.1853771308 2.181807263 0 -0.6780781679 1.3423527788 -2.7804538685 0 -0.3294799066 1.41391876 -3.674413353 0 -1.0462768429 -2.5042592822 -0.7597006045 0 -0.7845687829 -2.8130927239 0.1530000286 0 -0.5027675472 2.2057180329 -2.3345535693 0 -2.0077518217 -2.4760625344 -0.7805459489 0 -0.1922210549 -2.991280491 1.701863132 0 -0.7205426528 -2.3688742995 2.242009637 0 0.0925527289 3.4260025131 -1.2628988413 0 0.7236278146 2.906956285 -0.7358691807 0 -1.6227541218 -0.8739194676 2.7468659927 0 -1.6475833387 -0.5132054809 3.637656163 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; 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 CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 676.0117180748 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) -0.0213022079 0.000000 1.382941 0.000000 1.417863 2.304297 0.000000 1.396663 2.320806 2.295482 0.000000 1.516558 2.343239 2.383783 2.344484 0.000000 2.162520 2.622668 2.711063 3.272257 1.025370 0.000000 2.147939 3.248460 2.732847 2.564818 1.010434 1.683979 0.000000 3.881102 5.167603 3.447846 3.279700 4.338510 5.085096 3.810932 0.000000 3.208826 2.161361 3.558055 4.426764 3.565682 3.148286 4.540166 6.911380 0.000000 2.887796 3.011546 1.832010 3.989324 3.668586 3.504190 4.189542 4.964336 3.105100 0.000000 3.446549 4.705907 3.697147 3.430086 2.584536 3.136559 1.576837 3.300676 6.071710 5.221757 0.000000 4.146333 5.334322 4.578291 3.966621 3.177805 3.740255 2.205430 3.896822 6.733379 6.137649 0.962188 0.000000 3.430898 3.486600 3.676977 4.691559 2.540827 1.518096 3.103247 6.368914 2.969162 3.750310 4.360669 4.935734 0.000000 3.443532 3.154464 3.635471 4.794201 2.956175 2.042033 3.708793 6.704984 2.111118 3.350029 5.087654 5.720474 0.998445 0.000000 3.406068 4.757203 3.514615 3.105667 2.972586 3.679284 2.070962 2.361568 6.338137 5.162283 0.987401 1.565950 4.995943 5.608547 0.000000 4.009438 4.222262 3.954304 5.271846 3.139880 2.152474 3.496189 6.494817 3.628090 3.823857 4.510871 5.130596 0.962114 1.575206 5.157421 0.000000 3.727224 2.925836 3.821002 5.053116 3.884067 3.249336 4.785660 7.224954 0.966425 3.031202 6.253607 6.951904 2.650641 1.667814 6.587708 3.118326 0.000000 3.673968 3.043885 3.414516 5.002192 4.050797 3.489434 4.874549 6.844410 1.530731 2.243802 6.245010 7.033244 3.022366 2.136677 6.474508 3.286980 0.978913 0.000000 3.535193 4.846516 3.457479 2.772138 3.825179 4.671092 3.233628 0.962220 6.698579 5.164019 2.690435 3.168911 6.059550 6.457586 1.729724 6.283177 7.074774 6.821005 0.000000 2.793829 4.022344 2.907150 1.862369 3.347694 4.259926 2.983398 1.544174 5.980871 4.680451 2.931397 3.460237 5.693363 5.981948 2.133441 6.036499 6.447520 6.227984 0.972330 0.000000 3.708041 3.583363 2.781756 4.882872 4.367583 4.020329 4.951302 5.905878 3.062384 0.971967 6.029556 6.938270 3.909775 3.345308 6.046434 3.893292 2.760738 1.817624 6.124526 5.650661 0.000000 4.312566 4.134690 3.308005 5.345400 5.164319 4.911762 5.731280 6.202774 3.686053 1.548625 6.750939 7.675778 4.864423 4.263461 6.661114 4.847993 3.465001 2.500148 6.523869 6.037207 0.961373 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:-.2809,-.4339,.7119;.8206,-.6348,1.5236;-.0872,-1.0398,-.5552;-1.4706,-.9053,1.2716;-.4427,1.0609,.5139;.3772,1.5419,.1294;-1.2923,1.3389,.0428;-3.4201,-1.5273,-1.2913;2.8757,-.0722,1.1608;1.5436,-1.4441,-1.2856;-2.6403,1.629,-.722;-3.2669,2.2466,-.3324;1.6684,2.1841,-.345;2.4074,1.5634,-.0892;-3.0991,.7569,-.7851;1.7733,2.3728,-1.2825;3.3627,.2902,.4088;3.2539,-.3883,-.2884;-3.5419,-.9014,-.5708;-2.9118,-1.1654,.1211;2.4797,-1.4467,-1.547;2.711,-2.3633,-1.7221; 1.2135399 0.5429432 0.4885718 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 -783.549106618827 -783.549106619 1 7.811809302980e+02 -3.211331511351e+03 9.706110585669e+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 7.5691 163.80 0.0370 0.000 46 47 0.64297 46 48 -0.27270 -783.270946435 2 Singlet-A 7.7724 159.52 0.0326 0.000 45 47 0.59852 45 48 -0.33013 45 49 -0.12230 3 Singlet-A 7.9450 156.05 0.0597 0.000 43 47 0.32386 43 48 0.13893 44 47 0.55663 44 48 0.19703 4 Singlet-A 8.0836 153.38 0.0860 0.000 42 47 0.13147 42 48 0.10960 43 47 0.51277 44 47 -0.31405 44 48 0.10007 44 49 -0.12249 46 48 -0.19011 5 Singlet-A 8.1651 151.85 0.0063 0.000 43 47 0.12577 46 47 0.28443 46 48 0.60940 6 Singlet-A 8.2366 150.53 0.0262 0.000 42 47 0.61232 42 48 0.16775 42 49 0.10343 43 47 -0.10710 43 48 0.14752 44 48 -0.10685 7 Singlet-A 8.4214 147.23 0.0100 0.000 45 47 0.36765 45 48 0.51596 45 49 0.17855 45 51 0.13025 46 49 0.17697 8 Singlet-A 8.5073 145.74 0.0097 0.000 43 47 0.13002 45 48 -0.17747 46 49 0.62607 46 50 0.10623 46 51 0.13084 9 Singlet-A 8.7407 141.85 0.0144 0.000 41 47 -0.31117 42 47 -0.15282 43 47 0.18682 43 48 0.36282 43 49 -0.11560 44 48 -0.35735 46 49 -0.12889 46 50 0.12248 10 Singlet-A 8.7892 141.07 0.0056 0.000 45 48 -0.27690 45 49 0.60527 45 51 0.17747 11 Singlet-A 8.8420 140.22 0.0034 0.000 43 47 -0.15338 43 48 0.35149 43 49 -0.14680 44 47 -0.23020 44 48 0.47718 44 49 -0.13756 12 Singlet-A 8.9107 139.14 0.0080 0.000 41 47 0.54220 42 48 -0.15692 43 48 0.23292 44 49 0.13829 46 50 0.23558 13 Singlet-A 8.9525 138.49 0.0036 0.000 41 47 -0.18504 43 48 -0.24846 44 48 0.11924 46 50 0.55578 46 51 -0.17830 46 52 -0.14842 14 Singlet-A 8.9833 138.02 0.0014 0.000 41 47 -0.19411 42 47 0.17982 42 48 -0.20899 43 49 0.12214 44 48 0.18405 44 49 0.49913 44 51 -0.13532 46 50 -0.12477 15 Singlet-A 9.0721 136.67 0.0065 0.000 40 47 0.12960 42 47 -0.12268 42 48 0.41212 42 51 -0.10693 43 48 0.21529 43 49 0.42762 16 Singlet-A 9.1044 136.18 0.0014 0.000 39 47 0.19608 40 47 0.56962 42 48 0.10497 43 49 -0.26712 44 49 0.12996 17 Singlet-A 9.1187 135.97 0.0038 0.000 40 47 -0.31197 41 47 0.11445 42 47 -0.10368 42 48 0.38366 43 49 -0.31543 44 49 0.29383 18 Singlet-A 9.2133 134.57 0.0214 0.000 39 47 0.44522 39 48 -0.15222 40 47 -0.13381 46 49 0.13965 46 51 -0.43987 19 Singlet-A 9.2280 134.36 0.0156 0.000 39 47 0.42023 39 48 -0.12516 40 47 -0.12585 46 49 -0.11176 46 50 0.18088 46 51 0.45956 20 Singlet-A 9.2857 133.52 0.0044 0.000 42 48 -0.16966 42 49 0.61037 42 51 -0.15315 PT2782.300S Fri Sep 30 02:10:41 2022 -24.65960 -24.65956 -24.65385 -19.18110 -19.15796 -19.15375 -19.14885 -19.14358 -19.12837 -6.88016 -1.21684 -1.17439 -1.17099 -1.08179 -1.05172 -1.04065 -1.03636 -1.03290 -1.01380 -0.60956 -0.60602 -0.57554 -0.56352 -0.56277 -0.55980 -0.54439 -0.53215 -0.51895 -0.51027 -0.45720 -0.44460 -0.43602 -0.43033 -0.42171 -0.41618 -0.41158 -0.40701 -0.39773 -0.38633 -0.38291 -0.37662 -0.35795 -0.34854 -0.34690 -0.33664 -0.32332 -0.01900 0.00137 0.01377 0.03412 0.03835 0.06628 0.07712 0.08352 0.10091 0.10914 0.11817 0.13020 0.13664 0.14201 0.14449 0.14909 0.15789 0.16774 0.17110 0.17248 0.17734 0.18614 0.18674 0.19854 0.20194 0.21035 0.21273 0.22178 0.23698 0.24388 0.24526 0.25647 0.26421 0.26948 0.27798 0.28095 0.28138 0.29205 0.29769 0.30725 0.31198 0.32270 0.33591 0.34477 0.34997 0.35838 0.36932 0.37709 0.38834 0.40686 0.42452 0.45015 0.46584 0.47518 0.48266 0.48975 0.50371 0.50495 0.51082 0.53643 0.54032 0.55095 0.56208 0.57093 0.58265 0.59235 0.60195 0.61577 0.63666 0.65090 0.67931 0.75568 0.91375 0.92056 0.92661 0.94680 0.95198 0.96955 0.97708 0.97745 0.99216 0.99493 1.00401 1.02452 1.03001 1.05011 1.05786 1.06912 1.07913 1.09513 1.10694 1.15764 1.21088 1.21846 1.24367 1.25035 1.25905 1.28424 1.30211 1.30527 1.31838 1.33185 1.33680 1.36253 1.36453 1.37803 1.38473 1.39001 1.39586 1.40726 1.41593 1.42898 1.43600 1.44677 1.46445 1.49364 1.50612 1.51542 1.54358 1.55930 1.57169 1.59065 1.60947 1.61227 1.62891 1.67001 1.70267 1.71456 1.72836 1.74398 1.77994 1.80443 1.87334 1.93835 1.94938 1.98850 2.00236 2.01598 2.02733 2.03214 2.05791 2.10874 2.18561 2.22918 2.24863 2.26771 2.28541 2.29998 2.33426 2.35357 2.38703 2.41879 2.47049 2.51266 2.52323 2.54041 2.63979 2.65553 2.66902 2.68410 2.70592 2.76559 2.80432 2.83600 3.07036 3.07559 3.09636 3.10550 3.13047 3.13094 3.13572 3.16970 3.18534 3.20977 3.22669 3.25627 3.27496 3.27963 3.29348 3.30180 3.33280 3.44123 3.62977 3.65502 3.68563 3.69570 3.72187 3.74815 3.77667 3.79312 3.79972 3.81355 3.82462 3.83036 3.85691 3.86838 3.87968 3.88990 3.89483 3.90309 3.91622 3.94907 3.97104 4.07571 4.24099 4.25766 4.37754 4.63686 4.65679 4.95339 4.96035 4.97130 4.97626 5.01185 5.05307 5.32575 5.35150 5.35418 5.36828 5.40896 5.50776 5.60113 5.62323 5.62876 5.63834 5.64937 5.77228 6.29063 6.33811 6.35056 6.39289 6.43376 6.44163 6.51113 6.63399 6.67045 14.53160 49.84392 49.85882 49.87546 49.88714 49.92609 49.94106 66.81982 66.82637 66.84562 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 0.835857 -0.340362 -0.378706 -0.349498 -0.837251 0.559814 0.524037 0.266774 0.268966 0.298117 -0.683861 0.285635 -0.683284 0.399122 0.410767 0.270557 -0.596397 0.363809 -0.574947 0.294074 -0.617755 0.284532 -0.00000 -1.8975 -0.2665 -3.0555 3.6066 -61.7341 -50.9589 -62.5387 -7.9182 -0.6541 3.3476 -3.3235 7.4517 -4.1282 -7.9182 -0.6541 3.3476 -41.4752 -22.3889 -3.7637 -6.9882 -4.5380 -16.0794 2.5490 -3.5497 -22.0524 -11.5834 -1954.4788 -548.3641 -371.7093 -141.6031 -8.7384 -77.8242 20.1374 17.1433 8.1320 -275.8003 -330.4607 -131.8364 34.3674 -39.2781 21.4717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491066 RMSD=1.398e-09 PG=C01 [X(B1F3H12O6)] 0 0.7721013837 0.2585011591 0.1522832553 0 1.4385863196 -0.7008911764 0.8924800693 0 -0.3671781911 0.7299783885 0.8523460793 0 1.5796382759 1.3428147962 -0.1981663822 0 0.312244922 -0.3908443154 -1.1387742763 0 -0.2734806043 -1.224594979 -1.0240139133 0 -0.0754469211 0.2453918403 -1.8213256537 0 -0.5021718195 3.840041908 -0.6298570464 0 0.6785580407 -2.5745987301 1.6560638055 0 -1.2337329771 -0.1853771308 2.181807263 0 -0.6780781679 1.3423527788 -2.7804538685 0 -0.3294799066 1.41391876 -3.674413353 0 -1.0462768429 -2.5042592822 -0.7597006045 0 -0.7845687829 -2.8130927239 0.1530000286 0 -0.5027675472 2.2057180329 -2.3345535693 0 -2.0077518217 -2.4760625344 -0.7805459489 0 -0.1922210549 -2.991280491 1.701863132 0 -0.7205426528 -2.3688742995 2.242009637 0 0.0925527289 3.4260025131 -1.2628988413 0 0.7236278146 2.906956285 -0.7358691807 0 -1.6227541218 -0.8739194676 2.7468659927 0 -1.6475833387 -0.5132054809 3.637656163 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:.7721,.2585,.1523;1.4386,-.7009,.8925;-.3672,.73,.8523;1.5796,1.3428,-.1982;.3122,-.3908,-1.1388;-.2735,-1.2246,-1.024;-.0754,.2454,-1.8213;-.5022,3.84,-.6299;.6786,-2.5746,1.6561;-1.2337,-.1854,2.1818;-.6781,1.3424,-2.7805;-.3295,1.4139,-3.6744;-1.0463,-2.5043,-.7597;-.7846,-2.8131,.153;-.5028,2.2057,-2.3346;-2.0078,-2.4761,-.7805;-.1922,-2.9913,1.7019;-.7205,-2.3689,2.242;.0926,3.426,-1.2629;.7236,2.907,-.7359;-1.6228,-.8739,2.7469;-1.6476,-.5132,3.6377; 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 CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 676.0117180748 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) -0.0213022079 0.000000 1.382941 0.000000 1.417863 2.304297 0.000000 1.396663 2.320806 2.295482 0.000000 1.516558 2.343239 2.383783 2.344484 0.000000 2.162520 2.622668 2.711063 3.272257 1.025370 0.000000 2.147939 3.248460 2.732847 2.564818 1.010434 1.683979 0.000000 3.881102 5.167603 3.447846 3.279700 4.338510 5.085096 3.810932 0.000000 3.208826 2.161361 3.558055 4.426764 3.565682 3.148286 4.540166 6.911380 0.000000 2.887796 3.011546 1.832010 3.989324 3.668586 3.504190 4.189542 4.964336 3.105100 0.000000 3.446549 4.705907 3.697147 3.430086 2.584536 3.136559 1.576837 3.300676 6.071710 5.221757 0.000000 4.146333 5.334322 4.578291 3.966621 3.177805 3.740255 2.205430 3.896822 6.733379 6.137649 0.962188 0.000000 3.430898 3.486600 3.676977 4.691559 2.540827 1.518096 3.103247 6.368914 2.969162 3.750310 4.360669 4.935734 0.000000 3.443532 3.154464 3.635471 4.794201 2.956175 2.042033 3.708793 6.704984 2.111118 3.350029 5.087654 5.720474 0.998445 0.000000 3.406068 4.757203 3.514615 3.105667 2.972586 3.679284 2.070962 2.361568 6.338137 5.162283 0.987401 1.565950 4.995943 5.608547 0.000000 4.009438 4.222262 3.954304 5.271846 3.139880 2.152474 3.496189 6.494817 3.628090 3.823857 4.510871 5.130596 0.962114 1.575206 5.157421 0.000000 3.727224 2.925836 3.821002 5.053116 3.884067 3.249336 4.785660 7.224954 0.966425 3.031202 6.253607 6.951904 2.650641 1.667814 6.587708 3.118326 0.000000 3.673968 3.043885 3.414516 5.002192 4.050797 3.489434 4.874549 6.844410 1.530731 2.243802 6.245010 7.033244 3.022366 2.136677 6.474508 3.286980 0.978913 0.000000 3.535193 4.846516 3.457479 2.772138 3.825179 4.671092 3.233628 0.962220 6.698579 5.164019 2.690435 3.168911 6.059550 6.457586 1.729724 6.283177 7.074774 6.821005 0.000000 2.793829 4.022344 2.907150 1.862369 3.347694 4.259926 2.983398 1.544174 5.980871 4.680451 2.931397 3.460237 5.693363 5.981948 2.133441 6.036499 6.447520 6.227984 0.972330 0.000000 3.708041 3.583363 2.781756 4.882872 4.367583 4.020329 4.951302 5.905878 3.062384 0.971967 6.029556 6.938270 3.909775 3.345308 6.046434 3.893292 2.760738 1.817624 6.124526 5.650661 0.000000 4.312566 4.134690 3.308005 5.345400 5.164319 4.911762 5.731280 6.202774 3.686053 1.548625 6.750939 7.675778 4.864423 4.263461 6.661114 4.847993 3.465001 2.500148 6.523869 6.037207 0.961373 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:-.2809,-.4339,.7119;.8206,-.6348,1.5236;-.0872,-1.0398,-.5552;-1.4706,-.9053,1.2716;-.4427,1.0609,.5139;.3772,1.5419,.1294;-1.2923,1.3389,.0428;-3.4201,-1.5273,-1.2913;2.8757,-.0722,1.1608;1.5436,-1.4441,-1.2856;-2.6403,1.629,-.722;-3.2669,2.2466,-.3324;1.6684,2.1841,-.345;2.4074,1.5634,-.0892;-3.0991,.7569,-.7851;1.7733,2.3728,-1.2825;3.3627,.2902,.4088;3.2539,-.3883,-.2884;-3.5419,-.9014,-.5708;-2.9118,-1.1654,.1211;2.4797,-1.4467,-1.547;2.711,-2.3633,-1.7221; 1.2135399 0.5429432 0.4885718 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= 4.31D-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 -783.553928834714 -783.591724834456 -0.037795999743 -783.591930556186 -0.000205721730 -783.592207535874 -0.000276979688 -783.592225061400 -0.000017525526 -783.592226147048 -0.000001085648 -783.592226212363 -0.000000065315 -783.592226223556 -0.000000011192 -783.592226223562 -0.000000000006 -783.592226223697 -0.000000000135 -783.592226224 10 7.810551734832e+02 -3.211547746677e+03 9.709099311036e+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. PT1400S Fri Sep 30 02:13:52 2022 -24.65642 -24.65533 -24.65029 -19.17771 -19.15678 -19.15223 -19.14783 -19.14141 -19.12751 -6.86795 -1.21114 -1.16956 -1.16583 -1.07807 -1.04909 -1.03808 -1.03352 -1.02963 -1.01129 -0.60577 -0.60101 -0.57275 -0.56045 -0.55914 -0.55726 -0.54065 -0.52894 -0.51426 -0.50593 -0.45562 -0.44266 -0.43371 -0.42796 -0.42021 -0.41439 -0.40995 -0.40524 -0.39580 -0.38546 -0.38067 -0.37486 -0.35720 -0.34781 -0.34620 -0.33519 -0.32313 -0.01837 0.00152 0.01308 0.03377 0.03756 0.06569 0.07642 0.08185 0.09973 0.10817 0.11596 0.12758 0.13438 0.13899 0.14392 0.14774 0.15601 0.16530 0.16934 0.17055 0.17308 0.18367 0.18552 0.19344 0.19903 0.20356 0.20927 0.21289 0.23367 0.23759 0.24014 0.25083 0.25538 0.26230 0.26866 0.27324 0.27956 0.28417 0.28822 0.29109 0.30489 0.30975 0.31956 0.33092 0.33339 0.35464 0.36130 0.36720 0.37297 0.38933 0.40602 0.41619 0.42406 0.42530 0.44767 0.45798 0.46546 0.47251 0.48276 0.48573 0.49386 0.50656 0.51621 0.52377 0.53372 0.53998 0.55074 0.56619 0.57139 0.57832 0.59132 0.60501 0.61674 0.63317 0.64118 0.65534 0.66606 0.67836 0.69524 0.70286 0.71523 0.71948 0.73729 0.74614 0.77072 0.77811 0.78417 0.79659 0.81098 0.82117 0.82763 0.83387 0.84565 0.85026 0.85875 0.88098 0.90055 0.90725 0.92220 0.92992 0.94839 0.95052 0.95745 0.96996 0.97060 0.97505 1.00288 1.01228 1.01249 1.01816 1.02760 1.04043 1.05288 1.06216 1.07200 1.08067 1.09492 1.09778 1.11036 1.11644 1.13094 1.14130 1.15218 1.15567 1.16659 1.17597 1.19087 1.19757 1.20317 1.20925 1.21911 1.23873 1.24132 1.26380 1.27584 1.27717 1.28854 1.29873 1.31145 1.31972 1.32813 1.33671 1.34410 1.36589 1.37387 1.37950 1.38923 1.41741 1.42263 1.42788 1.43990 1.44591 1.45458 1.47160 1.48983 1.49925 1.51052 1.51936 1.52916 1.53809 1.55645 1.56059 1.56922 1.58287 1.58633 1.60380 1.63702 1.64937 1.67234 1.67557 1.68430 1.69902 1.71706 1.73151 1.74909 1.75635 1.76886 1.79296 1.82393 1.82773 1.83699 1.87713 1.90707 1.92185 1.98436 2.00764 2.02359 2.09727 2.10620 2.14546 2.17014 2.18610 2.22973 2.25099 2.28162 2.28862 2.31517 2.33762 2.38378 2.51555 2.57551 2.61570 2.64615 2.66800 2.69760 2.71284 2.72005 2.74754 2.76226 2.77062 2.77773 2.78126 2.81336 2.83670 2.89017 2.91487 2.96565 3.02517 3.10728 3.12250 3.12848 3.15324 3.17085 3.18060 3.22847 3.24339 3.25107 3.28399 3.30809 3.33243 3.33623 3.35425 3.36255 3.37210 3.37482 3.39270 3.41386 3.42180 3.44446 3.45367 3.45875 3.47299 3.48680 3.48817 3.49422 3.50947 3.56414 3.60831 3.63167 3.66900 3.69973 3.73636 3.74847 3.79557 3.81991 3.86283 3.96969 3.99133 3.99997 4.00796 4.04267 4.09153 4.11077 4.13959 4.15278 4.16144 4.19830 4.22596 4.23931 4.26621 4.28422 4.31008 4.31872 4.33836 4.42509 4.59590 4.60659 4.61873 4.62790 4.63550 4.65698 4.66940 4.68794 4.69614 4.71299 4.73431 4.73865 4.74769 4.77078 4.79265 4.80302 4.80553 4.82443 4.84686 4.85348 4.90644 4.92162 4.94428 4.95310 4.96759 4.99844 5.01987 5.04275 5.05974 5.07009 5.07652 5.08715 5.10823 5.11317 5.13297 5.14355 5.15254 5.15896 5.18087 5.18524 5.21379 5.23625 5.25259 5.26685 5.27852 5.28693 5.28981 5.32363 5.34791 5.37228 5.37931 5.39209 5.41031 5.42396 5.43708 5.44529 5.45463 5.49412 5.50145 5.51885 5.54314 5.55905 5.57254 5.59257 5.59494 5.60526 5.61042 5.64536 5.67966 5.69779 5.72478 5.74759 5.75189 5.76652 5.77376 5.78426 5.82284 5.87832 5.92906 6.08348 6.43538 6.44707 6.49526 6.52255 6.55729 6.57610 6.64000 6.64342 6.64444 6.66150 6.68418 6.70838 6.73612 6.76373 6.76851 6.80290 6.86624 6.89379 6.91301 6.91441 6.93979 6.94976 6.97643 6.98969 7.00280 7.02182 7.02644 7.04507 7.05935 7.07653 7.10536 7.13300 7.19048 7.23594 7.33182 7.36177 7.43363 7.44340 7.47957 7.64150 8.02723 8.05072 14.34546 14.35009 14.36522 14.37532 14.38123 14.38717 14.39434 14.40722 14.40974 14.42543 14.42902 14.43542 14.44000 14.44535 14.45346 14.46128 14.47211 14.59381 14.64753 14.65078 14.65606 14.66153 14.68163 14.79336 14.93441 15.01799 15.02585 15.05835 15.06930 15.08502 16.01329 19.32835 19.34453 19.35765 19.36868 19.37907 19.39026 19.42015 19.43105 19.44972 19.46687 19.52006 19.57048 19.58689 19.61865 19.62552 49.97869 49.99551 49.99932 50.01897 50.04180 50.09028 66.98883 67.06007 67.07742 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 1.094539 -0.338750 -0.413460 -0.404173 -1.095110 0.633915 0.580086 0.229603 0.270579 0.359881 -0.695360 0.242009 -0.698696 0.452781 0.445789 0.224268 -0.626156 0.376074 -0.570565 0.321027 -0.629596 0.241315 -0.00000 -1.8234 -0.0306 -2.9795 3.4933 -60.4224 -50.8461 -61.9299 -7.4564 -0.6083 3.2217 -2.6896 6.8867 -4.1971 -7.4564 -0.6083 3.2217 -39.7030 -20.2380 -3.6494 -6.6291 -3.6887 -16.2164 2.6401 -3.3531 -21.2607 -10.8374 -1916.9012 -546.4502 -369.0742 -133.8061 -8.2901 -75.6683 19.1708 15.9274 7.1883 -277.7379 -327.5696 -131.8064 35.0892 -37.5484 20.8319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5922262 RMSD=2.425e-09 Dipole=-1.0305407,0.8521568,-0.3172903 Quadrupole=-3.8756379,-4.3520788,8.2277167,-1.1313169,-0.9271411,1.9187289 PG=C01 [X(B1F3H12O6)] 0 0.7721013837 0.2585011591 0.1522832553 0 1.4385863196 -0.7008911764 0.8924800693 0 -0.3671781911 0.7299783885 0.8523460793 0 1.5796382759 1.3428147962 -0.1981663822 0 0.312244922 -0.3908443154 -1.1387742763 0 -0.2734806043 -1.224594979 -1.0240139133 0 -0.0754469211 0.2453918403 -1.8213256537 0 -0.5021718195 3.840041908 -0.6298570464 0 0.6785580407 -2.5745987301 1.6560638055 0 -1.2337329771 -0.1853771308 2.181807263 0 -0.6780781679 1.3423527788 -2.7804538685 0 -0.3294799066 1.41391876 -3.674413353 0 -1.0462768429 -2.5042592822 -0.7597006045 0 -0.7845687829 -2.8130927239 0.1530000286 0 -0.5027675472 2.2057180329 -2.3345535693 0 -2.0077518217 -2.4760625344 -0.7805459489 0 -0.1922210549 -2.991280491 1.701863132 0 -0.7205426528 -2.3688742995 2.242009637 0 0.0925527289 3.4260025131 -1.2628988413 0 0.7236278146 2.906956285 -0.7358691807 0 -1.6227541218 -0.8739194676 2.7468659927 0 -1.6475833387 -0.5132054809 3.637656163