Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-BF3/ CONF44 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.808,1.1264,-.7564;1.9893,1.8875,.4455;2.7387,1.2554,.35;-3.2396,-.3863,.7762;-2.7911,-1.0205,.1945;1.8514,1.9924,1.3897;-2.7417,-.4525,1.5898;.0692,.6313,-.7505;.7827,1.1864,-.2953;-2.2889,1.6962,-.6464;-2.5953,2.6059,-.4744;-2.8023,1.0742,-.0775;3.6054,-.2093,-.0244;2.8953,-.8548,-.1804;4.3304,-.6784,.395;-.0384,-.7809,-.1527;1.1693,-1.4239,-.4287;-.2434,-.6571,1.2232;-1.122,-1.3942,-.7709; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071954/Gau-7739.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071954/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF44/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF44 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 14 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 17 18 19 1.0073 1.5905 0.9851 0.96 1.5799 1.7426 0.9705 0.9562 1.7474 1.0122 1.5373 0.9753 0.987 0.9722 0.96 1.8343 1.3958 1.3967 1.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 5 5 7 1 1 9 1 1 11 4 3 3 14 13 8 8 8 17 17 18 14 2 2 2 3 4 4 4 8 8 8 10 10 10 12 13 13 13 14 16 16 16 16 16 16 17 6 9 9 13 7 12 12 9 16 16 11 12 12 10 14 15 15 17 17 18 19 18 19 19 16 105.9425 104.5244 113.5771 159.8123 102.9561 97.9159 110.0771 110.3026 113.1318 112.2249 129.707 107.3633 108.8262 159.8101 103.2614 133.8221 107.2897 156.1942 106.6039 108.1747 106.6739 111.2617 112.537 111.2747 130.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 8 2 1 9 1 9 10 8 10 8 5 14 5 14 -1 -1 -2 -2 170.6833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2358 178.4828 178.3066 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 3 3 6 6 5 9 9 16 16 6 9 2 2 5 7 1 1 1 9 9 9 1 11 3 15 13 8 18 19 2 2 2 2 4 8 8 8 8 2 2 3 3 4 4 8 8 8 8 8 8 10 10 13 13 14 16 16 16 8 8 8 8 7 10 10 10 10 3 3 13 13 12 12 16 16 16 16 16 16 12 12 14 14 17 17 17 17 1 16 1 16 12 11 12 11 12 13 13 14 15 10 10 17 18 19 17 18 19 4 4 17 17 16 14 14 14 179.7292 52.4727 66.1644 -61.0921 103.5649 18.8377 -113.7161 143.4394 10.8856 110.6041 -9.6424 -11.3923 -141.8883 -27.4374 79.5299 169.512 -70.7412 49.0595 -64.8864 54.8605 174.6611 -18.3051 -162.7741 9.0385 153.9652 -16.8487 48.828 -68.9009 165.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 561.5341473632 19 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= 258 RedAO= T EigKep= 2.55D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 31 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00209 0.00341 0.00565 0.00739 0.01065 0.01158 0.01515 0.01772 0.02347 0.03071 0.03692 0.04116 0.04689 0.04947 0.05636 0.05753 0.06953 0.07145 0.07968 0.08963 0.09476 0.09964 0.10756 0.11169 0.11533 0.12601 0.12776 0.13308 0.14088 0.17740 0.19299 0.19668 0.20768 0.21590 0.21979 0.27901 0.36738 0.43684 0.44427 0.45429 0.46766 0.48658 0.49709 0.50524 0.52049 0.55285 0.55473 0.56499 0.57017 1.16084 -6.75594450e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.90751 3.00125 1.86105 1.81936 2.99256 3.29653 1.82039 1.83741 3.27845 1.91152 2.90355 1.81640 1.86663 1.83651 1.81563 3.47200 2.63788 2.67425 2.59386 1.84914 1.82593 1.98411 2.78888 1.82718 1.95065 1.76748 1.91767 1.96523 1.96088 2.18271 1.84901 1.88307 2.85243 1.79441 2.33897 1.87319 2.71954 1.86157 1.87415 1.87527 1.92357 1.98617 1.93748 2.30931 2.98315 3.03673 3.09122 3.10848 3.12222 0.92060 1.13637 -1.06525 2.02984 0.33676 -1.82801 2.48847 0.32369 1.92831 -0.17330 -0.20693 -2.47794 -1.63716 0.29972 3.02820 -1.19312 0.89223 -1.07856 0.98331 3.06866 -0.03645 -2.41100 0.14011 2.66775 -0.22145 0.78211 -1.24702 2.84672 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00002 0.00000 0.00007 -0.00019 0.00001 0.00005 -0.00023 -0.00002 0.00005 -0.00003 0.00008 0.00001 0.00000 -0.00017 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00007 -0.00013 0.00016 0.00013 -0.00038 -0.00010 0.00010 0.00003 -0.00009 0.00008 -0.00012 0.00012 0.00007 0.00003 0.00002 0.00008 -0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00001 0.00006 -0.00010 0.00012 0.00005 0.00007 0.00006 -0.00003 0.00003 -0.00005 0.00005 -0.00009 0.00009 -0.00007 0.00011 -0.00038 -0.00031 0.00042 0.00025 -0.00221 -0.00217 0.00028 0.00029 0.00026 0.00024 0.00026 0.00022 0.00145 0.00159 -0.00018 -0.00007 0.00024 -0.00025 -0.00019 -0.00022 -0.00002 0.00004 0.00000 -0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00006 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00015 -0.00003 0.00006 0.00001 0.00000 0.00004 -0.00000 -0.00012 -0.00007 -0.00036 0.00000 0.00004 -0.00005 0.00008 0.00029 0.00018 0.00004 -0.00001 0.00001 0.00006 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00011 -0.00002 0.00003 -0.00040 0.00001 0.00014 0.00004 0.00017 -0.00042 0.00013 -0.00035 0.00022 -0.00026 -0.00026 -0.00028 0.00007 -0.00001 0.00021 0.00000 0.00006 0.00005 0.00004 0.00014 0.00013 0.00012 0.00034 -0.00020 -0.00017 -0.00009 0.00033 -0.00008 -0.00009 -0.00008 -0.00004 0.00010 0.00002 0.00000 0.00011 -0.00023 0.00000 0.00004 -0.00018 -0.00002 0.00002 -0.00002 0.00006 0.00000 -0.00000 -0.00032 -0.00008 0.00006 -0.00002 0.00002 0.00005 -0.00007 -0.00025 0.00009 -0.00023 -0.00037 -0.00006 0.00005 0.00010 0.00020 0.00025 -0.00008 0.00012 0.00008 0.00009 0.00002 0.00011 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00001 0.00008 -0.00021 0.00010 0.00008 -0.00033 0.00007 0.00011 0.00008 0.00012 -0.00037 0.00004 -0.00026 0.00015 -0.00016 -0.00064 -0.00059 0.00049 0.00024 -0.00200 -0.00217 0.00034 0.00034 0.00030 0.00038 0.00039 0.00035 0.00178 0.00139 -0.00036 -0.00016 0.00057 -0.00033 -0.00028 -0.00030 1.90747 3.00135 1.86107 1.81936 2.99267 3.29630 1.82040 1.83744 3.27828 1.91150 2.90357 1.81638 1.86668 1.83651 1.81563 3.47168 2.63780 2.67431 2.59384 1.84915 1.82599 1.98404 2.78863 1.82727 1.95042 1.76710 1.91761 1.96528 1.96098 2.18291 1.84926 1.88299 2.85255 1.79449 2.33905 1.87321 2.71966 1.86158 1.87410 1.87527 1.92360 1.98620 1.93746 2.30939 2.98294 3.03683 3.09130 3.10815 3.12230 0.92072 1.13645 -1.06513 2.02947 0.33680 -1.82828 2.48861 0.32353 1.92767 -0.17389 -0.20645 -2.47771 -1.63916 0.29756 3.02853 -1.19278 0.89253 -1.07818 0.98369 3.06900 -0.03466 -2.40961 0.13975 2.66759 -0.22088 0.78179 -1.24730 2.84642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.000938 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.373716e-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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 14 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 17 18 19 1.0094 1.5882 0.9848 0.9628 1.5836 1.7444 0.9633 0.9723 1.7349 1.0115 1.5365 0.9612 0.9878 0.9718 0.9608 1.8373 1.3959 1.4152 1.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 5 5 7 1 1 9 1 1 11 4 3 3 14 13 8 8 8 17 17 18 14 2 2 2 3 4 4 4 8 8 8 10 10 10 12 13 13 13 14 16 16 16 16 16 16 17 6 9 9 13 7 12 12 9 16 16 11 12 12 10 14 15 15 17 17 18 19 18 19 19 16 105.9477 104.6184 113.6814 159.7912 104.6898 111.7643 101.2689 109.8742 112.5995 112.3499 125.0598 105.9403 107.8918 163.4323 102.8123 134.013 107.3259 155.8184 106.6603 107.3807 107.4448 110.2127 113.7992 111.0094 132.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 8 1 9 1 10 8 10 5 14 5 -1 -1 -2 170.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9921 177.1138 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 3 3 6 6 5 9 9 16 16 6 9 2 2 5 7 1 1 1 9 9 9 1 11 3 15 13 8 18 2 2 2 2 4 8 8 8 8 2 2 3 3 4 4 8 8 8 8 8 8 10 10 13 13 14 16 16 8 8 8 8 7 10 10 10 10 3 3 13 13 12 12 16 16 16 16 16 16 12 12 14 14 17 17 17 1 16 1 16 12 11 12 11 12 13 13 14 15 10 10 17 18 19 17 18 19 4 4 17 17 16 14 14 178.8902 52.7466 65.1091 -61.0345 116.3011 19.2951 -104.7375 142.5786 18.5461 110.4838 -9.9295 -11.8565 -141.9756 -93.8026 17.1729 173.503 -68.3606 51.121 -61.797 56.3393 175.821 -2.0883 -138.1402 8.0275 152.8506 -12.6883 44.8117 -71.4488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181304900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.808,1.1264,-.7564;1.9893,1.8875,.4455;2.7387,1.2554,.35;-3.2396,-.3863,.7762;-2.7911,-1.0205,.1945;1.8514,1.9924,1.3897;-2.7417,-.4525,1.5898;.0692,.6313,-.7505;.7827,1.1864,-.2953;-2.2889,1.6962,-.6464;-2.5953,2.6059,-.4744;-2.8023,1.0742,-.0775;3.6054,-.2093,-.0244;2.8953,-.8548,-.1804;4.3304,-.6784,.395;-.0384,-.7809,-.1527;1.1693,-1.4239,-.4287;-.2434,-.6571,1.2232;-1.122,-1.3942,-.7709; 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1.6168810 0.7048343 0.5969661 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 5.47528595e-01 1.08029815e+00 1.19311155e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.000015825 0.000067400 0.000062661 0.000470857 -0.000335789 -0.002612623 -0.000068567 0.000026669 -0.000107539 -0.004068082 0.000321558 -0.007200553 -0.000500990 0.000121374 -0.000479070 -0.000462882 0.000363353 0.002748445 0.004475888 -0.000376993 0.007789663 0.000014040 -0.000052971 -0.000033016 0.000002825 -0.000010720 -0.000036338 -0.003988079 0.013363158 0.002234191 0.004340247 -0.013633855 -0.002277625 -0.000420930 0.000244028 -0.000076828 -0.000698628 0.000155171 -0.000322026 0.000140109 0.000165232 -0.000067705 0.000657302 -0.000363806 0.000357144 -0.000037837 0.000102777 0.000067647 -0.000006187 -0.000011921 0.000041721 -0.000011219 -0.000019368 -0.000106103 0.000177958 -0.000125296 0.000017953 0.013633855 0.003178877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068896195061 -707.068897030533 -0.000000835472 -707.068897024524 0.000000006009 -707.068897045037 -0.000000020513 -707.068897045153 -0.000000000117 -707.068897045161 -0.000000000007 -707.068897045 6 7.049444988569e+02 -2.800432068410e+03 8.274904552567e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1093195708 LenY= 1093123978 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14837S Mon Apr 24 09:19:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.537253 -0.663701 0.406722 -0.526962 0.275741 0.271525 0.265172 -0.838939 0.539251 -0.700941 0.294607 0.400245 -0.619659 0.305386 0.293285 0.866603 -0.360325 -0.369715 -0.375550 -0.00000 -24.65592 -24.65392 -24.64447 -19.18281 -19.15737 -19.15299 -19.15108 -19.14780 -6.87461 -1.21140 -1.17009 -1.16409 -1.08296 -1.05054 -1.04563 -1.03539 -1.03098 -0.60790 -0.59860 -0.57715 -0.56817 -0.56131 -0.55726 -0.53383 -0.51348 -0.50369 -0.45531 -0.44345 -0.43676 -0.42389 -0.41418 -0.41152 -0.40995 -0.39429 -0.38940 -0.37786 -0.37642 -0.35559 -0.34987 -0.34276 -0.34120 -0.01891 0.00055 0.02280 0.03181 0.05205 0.06202 0.08869 0.09969 0.10958 0.11348 0.12462 0.13443 0.13843 0.14728 0.15107 0.15658 0.16720 0.17305 0.18429 0.19056 0.19341 0.20546 0.21323 0.21540 0.22870 0.24422 0.24634 0.25507 0.26389 0.26636 0.27464 0.27767 0.28623 0.28967 0.29847 0.31122 0.31594 0.32639 0.33464 0.34371 0.35178 0.36860 0.37033 0.38666 0.40585 0.42387 0.46360 0.46912 0.48480 0.49028 0.49449 0.50781 0.51701 0.52170 0.54198 0.54631 0.56023 0.56354 0.57259 0.60811 0.63054 0.64796 0.65952 0.75371 0.89126 0.91866 0.93884 0.94586 0.95834 0.97659 0.98134 0.98824 1.00918 1.01043 1.01144 1.03240 1.06510 1.07072 1.07711 1.09109 1.15556 1.21625 1.22597 1.23548 1.24478 1.27142 1.27803 1.30583 1.31122 1.33398 1.34693 1.35279 1.36230 1.38432 1.38899 1.39723 1.40167 1.42181 1.42282 1.44006 1.44531 1.45589 1.47557 1.49373 1.52894 1.55192 1.57186 1.58958 1.60522 1.62703 1.67105 1.67763 1.70808 1.73243 1.76216 1.78147 1.83817 1.95607 1.96975 1.99439 2.00170 2.00884 2.01363 2.03529 2.09779 2.17754 2.23971 2.25201 2.25918 2.28547 2.31028 2.32514 2.38066 2.41641 2.43308 2.46740 2.57446 2.58839 2.65590 2.66923 2.68314 2.70946 2.79689 2.82089 3.07180 3.07523 3.09779 3.10021 3.13175 3.14902 3.17886 3.18173 3.23826 3.25841 3.27471 3.28468 3.29726 3.30305 3.41049 3.62884 3.65736 3.69568 3.71129 3.72608 3.77238 3.78839 3.79929 3.81597 3.83481 3.84499 3.86884 3.87136 3.87447 3.88088 3.89211 3.90981 3.95944 3.97936 4.07716 4.24794 4.26691 4.37806 4.63866 4.65977 4.93462 4.95298 4.98396 4.99027 5.07175 5.31747 5.34839 5.35648 5.37445 5.47018 5.59575 5.60575 5.63665 5.64474 5.72595 6.29257 6.31844 6.35824 6.37922 6.43888 6.44879 6.51450 6.58852 6.67588 14.53989 49.84759 49.85158 49.87911 49.89305 49.93755 66.82068 66.83333 66.84600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.528668 -0.664350 0.407168 -0.548329 0.259591 0.270854 0.284769 -0.830528 0.536864 -0.672825 0.280097 0.393652 -0.620825 0.307943 0.293468 0.851423 -0.372840 -0.375677 -0.329123 -0.00000 2.40767864e-01 9.00775225e-01 9.88819945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6120 2.2895 2.5133 3.4545 -41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200 8.4370 -0.6544 -7.7826 -4.7925 6.8564 0.2200 30.8047 12.2366 5.7417 -21.5401 -23.7492 19.6200 16.0971 4.1552 9.1578 7.5010 -1127.4742 -466.9206 -233.5798 -52.0006 128.3690 -66.2035 -2.5456 15.8513 15.2996 -255.5941 -302.2794 -110.5318 -13.2310 11.6153 13.6910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.068897 7.952E-9 1.534E-5 6.1981407,-0.4024386,-5.7957021,-4.0014745,4.7889827,0.4575444 C01 [X(B1F3H10O5)] 0.2603136 0.8288705 1.045151 0.000013683 -0.000010462 -0.000007793 -0.000005500 -0.000011665 0.000007494 0.000024317 0.000015527 -0.000006970 -0.000002806 0.000007762 0.000015700 -0.000001139 0.000010332 -0.000007757 -0.000001360 -0.000002609 -0.000000384 0.000007336 -0.000002481 0.000005257 -0.000008399 -0.000002073 0.000019313 -0.000009039 -0.000000099 -0.000016084 0.000020041 0.000026572 0.000025569 -0.000015849 -0.000004806 0.000000091 -0.000008240 -0.000025364 -0.000026347 -0.000008639 -0.000005350 0.000012478 -0.000009959 0.000000572 -0.000014184 -0.000000697 -0.000003525 -0.000004044 0.000022326 -0.000015287 -0.000061163 -0.000007738 0.000014507 0.000017567 -0.000010300 0.000001417 0.000036379 0.000001961 0.000007034 0.000004878 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4423,-.9929; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-BF3/ CONF44 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4424,-.9929; Optimization 5H2O-BF3/ CONF44 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 14 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 17 18 19 1.0094 1.5882 0.9848 0.9628 1.5836 1.7444 0.9633 0.9723 1.7349 1.0115 1.5365 0.9612 0.9878 0.9718 0.9608 1.8373 1.3959 1.4152 1.3726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 2 5 5 7 1 1 9 1 1 11 4 3 3 14 13 8 8 8 17 17 18 14 2 2 2 3 4 4 4 8 8 8 10 10 10 12 13 13 13 14 16 16 16 16 16 16 17 6 9 9 13 7 12 12 9 16 16 11 12 12 10 14 15 15 17 17 18 19 18 19 19 16 105.9477 104.6184 113.6814 159.7912 104.6898 111.7643 101.2689 109.8742 112.5995 112.3499 125.0598 105.9403 107.8918 163.4323 102.8123 134.013 107.3259 155.8184 106.6603 107.3807 107.4448 110.2127 113.7992 111.0094 132.3137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 2 8 2 1 9 1 9 10 8 10 8 5 14 5 14 -1 -1 -2 -2 170.9218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9921 177.1138 178.1029 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 3 3 6 6 5 9 9 16 16 6 9 2 2 5 7 1 1 1 9 9 9 1 11 3 15 13 8 18 19 2 2 2 2 4 8 8 8 8 2 2 3 3 4 4 8 8 8 8 8 8 10 10 13 13 14 16 16 16 8 8 8 8 7 10 10 10 10 3 3 13 13 12 12 16 16 16 16 16 16 12 12 14 14 17 17 17 17 1 16 1 16 12 11 12 11 12 13 13 14 15 10 10 17 18 19 17 18 19 4 4 17 17 16 14 14 14 178.8902 52.7466 65.1091 -61.0345 116.3011 19.2951 -104.7375 142.5786 18.5461 110.4838 -9.9295 -11.8565 -141.9756 -93.8026 17.1729 173.503 -68.3606 51.121 -61.797 56.3393 175.821 -2.0883 -138.1402 8.0275 152.8506 -12.6883 44.8117 -71.4488 163.1053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00028 0.00047 0.00050 0.00107 0.00232 0.00247 0.00484 0.00564 0.00856 0.01033 0.01060 0.01376 0.01593 0.01776 0.01938 0.02053 0.02261 0.02360 0.02857 0.02955 0.03159 0.03497 0.03721 0.04104 0.06136 0.06821 0.07357 0.08155 0.08315 0.08844 0.10233 0.11180 0.12047 0.14227 0.15519 0.23222 0.27181 0.29833 0.37311 0.38147 0.40811 0.45125 0.45283 0.49275 0.49367 0.53664 0.53754 0.54309 0.54521 0.89164 Angle between quadratic step and forces= 78.12 degrees. 1 2 3 0.00344585 0.00001034 0.00000000 0.00000911 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.90751 3.00125 1.86105 1.81936 2.99256 3.29653 1.82039 1.83741 3.27845 1.91152 2.90355 1.81640 1.86663 1.83651 1.81563 3.47200 2.63788 2.67425 2.59386 1.84914 1.82593 1.98411 2.78888 1.82718 1.95065 1.76748 1.91767 1.96523 1.96088 2.18271 1.84901 1.88307 2.85243 1.79441 2.33897 1.87319 2.71954 1.86157 1.87415 1.87527 1.92357 1.98617 1.93748 2.30931 2.98315 3.03673 3.09122 3.10848 3.12222 0.92060 1.13637 -1.06525 2.02984 0.33676 -1.82801 2.48847 0.32369 1.92831 -0.17330 -0.20693 -2.47794 -1.63716 0.29972 3.02820 -1.19312 0.89223 -1.07856 0.98331 3.06866 -0.03645 -2.41100 0.14011 2.66775 -0.22145 0.78211 -1.24702 2.84672 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 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-0.00177 -0.00427 -0.00387 0.00145 -0.00223 -0.00552 -0.00582 0.00070 0.00067 0.00063 0.00109 0.00106 0.00102 0.00656 0.00460 -0.00260 0.00135 0.00964 -0.00702 -0.00702 -0.00699 1.90743 3.00131 1.86098 1.81937 2.99266 3.29708 1.82039 1.83743 3.27814 1.91148 2.90349 1.81638 1.86664 1.83650 1.81560 3.47123 2.63782 2.67437 2.59384 1.84912 1.82609 1.98371 2.78687 1.82719 1.95016 1.76721 1.91778 1.96530 1.96111 2.18418 1.84915 1.88301 2.85307 1.79471 2.34161 1.87336 2.72006 1.86157 1.87416 1.87526 1.92354 1.98624 1.93744 2.31042 2.98263 3.03674 3.09143 3.10838 3.12673 0.92468 1.14102 -1.06103 2.02920 0.33576 -1.83020 2.48787 0.32192 1.92404 -0.17718 -0.20548 -2.48018 -1.64269 0.29390 3.02890 -1.19245 0.89286 -1.07747 0.98437 3.06967 -0.02989 -2.40640 0.13751 2.66909 -0.21182 0.77509 -1.25404 2.83973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.016621 0.003450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.692964e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 560.9462228094 19 19 19 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) -0.0180055578 0.000000 3.130927 0.000000 3.717951 0.984826 0.000000 3.255039 5.450114 5.999162 0.000000 3.707807 6.125375 6.595545 0.963311 0.000000 3.513633 0.962764 1.554937 5.287086 6.044121 0.000000 3.019395 4.826697 5.277177 0.972315 1.532449 4.639115 0.000000 1.009410 2.591414 2.963723 3.793635 4.195279 3.104739 3.319051 0.000000 1.654188 1.583595 2.065154 4.326063 4.875207 2.158570 3.775856 1.011535 0.000000 1.588191 4.361463 5.102769 2.696403 3.185541 4.543100 2.953271 2.589238 3.105522 0.000000 2.280366 4.566982 5.417061 3.230170 3.830708 4.673160 3.572010 3.261301 3.556033 0.961198 0.000000 2.087998 4.745568 5.442744 1.734884 2.275332 4.778224 2.148136 2.960989 3.510745 0.987777 1.575750 0.000000 4.681626 2.690247 1.744449 6.788832 7.207440 3.153077 5.960824 3.723286 3.165729 6.215143 6.715795 6.469713 0.000000 4.252604 2.949769 2.177035 6.179015 6.503462 3.408451 5.339601 3.258845 2.939721 5.795808 6.407301 5.972964 0.971840 0.000000 5.580770 3.477637 2.509049 7.465613 7.868024 3.782802 6.588533 4.621583 4.074339 7.097237 7.602502 7.289927 0.960790 1.556834 0.000000 2.138163 3.414443 3.499345 3.413027 3.618807 3.704628 2.705097 1.536493 2.136827 3.377681 4.201494 3.312841 3.720753 2.962654 4.438856 0.000000 3.246086 3.496688 3.183454 4.742266 4.896093 3.896508 3.952461 2.353548 2.621018 4.668494 5.453583 4.693540 2.752805 1.837305 3.353330 1.395908 0.000000 2.696883 3.489892 3.682583 2.809179 3.226284 3.394260 1.889443 2.379604 2.606205 3.560793 4.242725 3.207801 4.125674 3.493773 4.711409 1.415152 2.305700 0.000000 2.551004 4.681161 4.817050 3.160701 3.007204 4.998316 2.713013 2.347204 3.236478 3.360465 4.305669 3.176990 4.938932 4.104048 5.633625 1.372609 2.319263 2.297722 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8288,1.0207,-.9021;1.8624,1.9344,.4114;2.6462,1.339,.3809;-3.1138,-.1864,1.077;-3.526,-.9653,.688;1.6636,2.0624,1.3447;-2.2186,-.477,1.321;.0668,.5578,-.852;.7346,1.1512,-.3774;-2.3126,1.5773,-.7986;-2.548,2.4946,-.6336;-2.7642,1.0211,-.1186;3.6049,-.0927,.1083;2.932,-.7747,-.055;4.3282,-.512,.5817;-.0253,-.8398,-.2202;1.2373,-1.421,-.3485;-.3467,-.6653,1.1469;-1.0188,-1.5231,-.8759; 1.6168810 0.7048343 0.5969661 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= 258 RedAO= T EigKep= 2.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068897045178 -707.068897045 1 7.049444959003e+02 -2.800432054448e+03 8.274904442510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1093195708 LenY= 1093123978 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. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798915. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.33D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.40D+00 2.45D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.49D-02 2.18D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.24D-05 1.16D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.49D-07 4.53D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.42D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.05D-13 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.490 -1.027 56.239 1.080 0.139 49.855 71.659 -0.966 66.505 1.976 1.128 62.144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4896.700S Mon Apr 24 09:45:30 2023 -24.65592 -24.65392 -24.64447 -19.18281 -19.15737 -19.15299 -19.15108 -19.14780 -6.87461 -1.21140 -1.17009 -1.16409 -1.08296 -1.05054 -1.04563 -1.03539 -1.03098 -0.60790 -0.59860 -0.57715 -0.56817 -0.56131 -0.55726 -0.53383 -0.51348 -0.50369 -0.45531 -0.44345 -0.43676 -0.42389 -0.41418 -0.41152 -0.40995 -0.39429 -0.38940 -0.37786 -0.37642 -0.35559 -0.34987 -0.34276 -0.34120 -0.01891 0.00055 0.02280 0.03181 0.05205 0.06202 0.08869 0.09969 0.10958 0.11348 0.12462 0.13443 0.13843 0.14728 0.15107 0.15658 0.16720 0.17305 0.18429 0.19056 0.19341 0.20546 0.21323 0.21540 0.22870 0.24422 0.24634 0.25507 0.26389 0.26636 0.27464 0.27767 0.28623 0.28967 0.29847 0.31122 0.31594 0.32639 0.33464 0.34371 0.35178 0.36860 0.37033 0.38666 0.40585 0.42387 0.46360 0.46912 0.48480 0.49028 0.49449 0.50781 0.51701 0.52170 0.54198 0.54631 0.56023 0.56354 0.57259 0.60811 0.63054 0.64796 0.65952 0.75371 0.89126 0.91866 0.93884 0.94586 0.95834 0.97659 0.98134 0.98824 1.00918 1.01043 1.01144 1.03240 1.06510 1.07072 1.07711 1.09109 1.15556 1.21625 1.22597 1.23548 1.24478 1.27142 1.27803 1.30583 1.31122 1.33398 1.34693 1.35279 1.36230 1.38432 1.38899 1.39723 1.40167 1.42181 1.42282 1.44006 1.44531 1.45589 1.47557 1.49373 1.52894 1.55192 1.57186 1.58958 1.60522 1.62703 1.67105 1.67763 1.70808 1.73243 1.76216 1.78147 1.83817 1.95607 1.96975 1.99439 2.00170 2.00884 2.01363 2.03529 2.09779 2.17754 2.23971 2.25201 2.25918 2.28547 2.31028 2.32514 2.38066 2.41641 2.43308 2.46740 2.57446 2.58839 2.65590 2.66923 2.68314 2.70946 2.79689 2.82089 3.07180 3.07523 3.09779 3.10021 3.13175 3.14902 3.17886 3.18173 3.23826 3.25841 3.27471 3.28468 3.29726 3.30305 3.41049 3.62884 3.65736 3.69568 3.71129 3.72608 3.77238 3.78839 3.79929 3.81597 3.83481 3.84499 3.86884 3.87136 3.87447 3.88088 3.89211 3.90981 3.95944 3.97936 4.07716 4.24794 4.26691 4.37806 4.63866 4.65977 4.93462 4.95298 4.98396 4.99027 5.07175 5.31747 5.34839 5.35648 5.37445 5.47018 5.59575 5.60575 5.63665 5.64474 5.72595 6.29257 6.31844 6.35824 6.37922 6.43888 6.44879 6.51450 6.58852 6.67588 14.53989 49.84759 49.85158 49.87911 49.89305 49.93755 66.82068 66.83333 66.84600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.528668 -0.664350 0.407168 -0.548329 0.259591 0.270854 0.284769 -0.830528 0.536864 -0.672825 0.280097 0.393652 -0.620825 0.307943 0.293468 0.851423 -0.372840 -0.375677 -0.329123 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.013672 -0.003969 0.235004 0.000923 -0.019414 0.851423 -0.372840 -0.375677 -0.329123 -0.00000 2.40767801e-01 9.00775046e-01 9.88819485e-01 6.54897069e+01 -1.02680760e+00 5.62390352e+01 1.07993963e+00 1.39247054e-01 4.98552727e+01 -2.4928 -0.0009 -0.0005 0.0005 0.7258 4.6483 19.1168 29.3317 50.4448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0944 29.3294 50.4444 71.4831 78.8547 99.1185 151.0465 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.068897 1.959E-9 1.535E-5 0.138655 0.1547654 -706.9141316 -706.9131875 -706.9746029 6.1981428,-0.4024394,-5.7957034,-4.0014751,4.7889831,0.4575442 C01 [X(B1F3H10O5)] 0.2603135 0.8288704 1.0451505 1.1004614 -0.4047318 -0.0045073 -0.4129401 0.4257241 -0.0221224 -0.0340664 -0.0233747 0.3008476 -0.9729357 -0.0268963 -0.0809797 -0.0676747 -0.82385 -0.1750208 -0.1475792 -0.1771555 -0.4921973 0.5859257 -0.2492791 -0.0713513 -0.2649964 0.6106413 0.0788705 -0.1018663 0.0821547 0.2455697 -0.7519197 -0.0688336 0.0894871 -0.0755579 -0.5825208 0.2031718 0.1089599 0.2004568 -0.6840981 0.3566612 0.0393208 -0.0174487 -0.0027837 0.2136601 -0.0448773 -0.0422897 -0.0359055 0.3060503 0.299199 0.0202498 -0.0149252 0.0282883 0.3437507 0.0607552 0.0118136 0.0247224 0.2137484 0.598496 -0.0286284 -0.0670153 -0.0046792 0.2375941 -0.0136639 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-0.5001281 -0.0091549 0.2236984 0.0327519 -0.9595079 -0.8097525 -0.2168015 -0.1957633 -0.1884047 -0.6308413 -0.165173 -0.1787038 -0.1501448 -0.5877358 65.462369|-1.2449743|56.2306174|0.9298856|0.552672|49.8910283 0.000013718 -0.000010479 -0.000007794 -0.000005484 -0.000011683 0.000007504 0.000024301 0.000015549 -0.000006965 -0.000002843 0.000007751 0.000015685 -0.000001129 0.000010356 -0.000007741 -0.000001354 -0.000002609 -0.000000393 0.000007359 -0.000002492 0.000005253 -0.000008421 -0.000002082 0.000019359 -0.000009062 -0.000000114 -0.000016108 0.000020045 0.000026577 0.000025559 -0.000015851 -0.000004797 0.000000090 -0.000008247 -0.000025379 -0.000026336 -0.000008627 -0.000005341 0.000012475 -0.000009978 0.000000562 -0.000014186 -0.000000690 -0.000003527 -0.000004040 0.000022370 -0.000015287 -0.000061195 -0.000007785 0.000014536 0.000017574 -0.000010296 0.000001414 0.000036371 0.000001974 0.000007045 0.000004889 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4423,-.9929; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4424,-.9929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF44 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 560.9462228094 19 19 19 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) -0.0180055578 0.000000 3.130927 0.000000 3.717951 0.984826 0.000000 3.255039 5.450114 5.999162 0.000000 3.707807 6.125375 6.595545 0.963311 0.000000 3.513633 0.962764 1.554937 5.287086 6.044121 0.000000 3.019395 4.826697 5.277177 0.972315 1.532449 4.639115 0.000000 1.009410 2.591414 2.963723 3.793635 4.195279 3.104739 3.319051 0.000000 1.654188 1.583595 2.065154 4.326063 4.875207 2.158570 3.775856 1.011535 0.000000 1.588191 4.361463 5.102769 2.696403 3.185541 4.543100 2.953271 2.589238 3.105522 0.000000 2.280366 4.566982 5.417061 3.230170 3.830708 4.673160 3.572010 3.261301 3.556033 0.961198 0.000000 2.087998 4.745568 5.442744 1.734884 2.275332 4.778224 2.148136 2.960989 3.510745 0.987777 1.575750 0.000000 4.681626 2.690247 1.744449 6.788832 7.207440 3.153077 5.960824 3.723286 3.165729 6.215143 6.715795 6.469713 0.000000 4.252604 2.949769 2.177035 6.179015 6.503462 3.408451 5.339601 3.258845 2.939721 5.795808 6.407301 5.972964 0.971840 0.000000 5.580770 3.477637 2.509049 7.465613 7.868024 3.782802 6.588533 4.621583 4.074339 7.097237 7.602502 7.289927 0.960790 1.556834 0.000000 2.138163 3.414443 3.499345 3.413027 3.618807 3.704628 2.705097 1.536493 2.136827 3.377681 4.201494 3.312841 3.720753 2.962654 4.438856 0.000000 3.246086 3.496688 3.183454 4.742266 4.896093 3.896508 3.952461 2.353548 2.621018 4.668494 5.453583 4.693540 2.752805 1.837305 3.353330 1.395908 0.000000 2.696883 3.489892 3.682583 2.809179 3.226284 3.394260 1.889443 2.379604 2.606205 3.560793 4.242725 3.207801 4.125674 3.493773 4.711409 1.415152 2.305700 0.000000 2.551004 4.681161 4.817050 3.160701 3.007204 4.998316 2.713013 2.347204 3.236478 3.360465 4.305669 3.176990 4.938932 4.104048 5.633625 1.372609 2.319263 2.297722 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8288,1.0207,-.9021;1.8624,1.9344,.4114;2.6462,1.339,.3809;-3.1138,-.1864,1.077;-3.526,-.9653,.688;1.6636,2.0624,1.3447;-2.2186,-.477,1.321;.0668,.5578,-.852;.7346,1.1512,-.3774;-2.3126,1.5773,-.7986;-2.548,2.4946,-.6336;-2.7642,1.0211,-.1186;3.6049,-.0927,.1083;2.932,-.7747,-.055;4.3282,-.512,.5817;-.0253,-.8398,-.2202;1.2373,-1.421,-.3485;-.3467,-.6653,1.1469;-1.0188,-1.5231,-.8759; 1.6168810 0.7048343 0.5969661 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= 258 RedAO= T EigKep= 2.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068897045183 -707.068897045 1 7.049444994289e+02 -2.800432054971e+03 8.274904412448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1093195708 LenY= 1093123978 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. PT98.100S Mon Apr 24 09:46:04 2023 -24.65592 -24.65392 -24.64447 -19.18281 -19.15737 -19.15299 -19.15108 -19.14780 -6.87461 -1.21140 -1.17009 -1.16409 -1.08296 -1.05054 -1.04563 -1.03539 -1.03098 -0.60790 -0.59860 -0.57715 -0.56817 -0.56131 -0.55726 -0.53383 -0.51348 -0.50369 -0.45531 -0.44345 -0.43676 -0.42389 -0.41418 -0.41152 -0.40995 -0.39429 -0.38940 -0.37786 -0.37642 -0.35559 -0.34987 -0.34276 -0.34120 -0.01891 0.00055 0.02280 0.03181 0.05205 0.06202 0.08869 0.09969 0.10958 0.11348 0.12462 0.13443 0.13843 0.14728 0.15107 0.15658 0.16720 0.17305 0.18429 0.19056 0.19341 0.20546 0.21323 0.21540 0.22870 0.24422 0.24634 0.25507 0.26389 0.26636 0.27464 0.27767 0.28623 0.28967 0.29847 0.31122 0.31594 0.32639 0.33464 0.34371 0.35178 0.36860 0.37033 0.38666 0.40585 0.42387 0.46360 0.46912 0.48480 0.49028 0.49449 0.50781 0.51701 0.52170 0.54198 0.54631 0.56023 0.56354 0.57259 0.60811 0.63054 0.64796 0.65952 0.75371 0.89126 0.91866 0.93884 0.94586 0.95834 0.97659 0.98134 0.98824 1.00918 1.01043 1.01144 1.03240 1.06510 1.07072 1.07711 1.09109 1.15556 1.21625 1.22597 1.23548 1.24478 1.27142 1.27803 1.30583 1.31122 1.33398 1.34693 1.35279 1.36230 1.38432 1.38899 1.39723 1.40167 1.42181 1.42282 1.44006 1.44531 1.45589 1.47557 1.49373 1.52894 1.55192 1.57186 1.58958 1.60522 1.62703 1.67105 1.67763 1.70808 1.73243 1.76216 1.78147 1.83817 1.95607 1.96975 1.99439 2.00170 2.00884 2.01363 2.03529 2.09779 2.17754 2.23971 2.25201 2.25918 2.28547 2.31028 2.32514 2.38066 2.41641 2.43308 2.46740 2.57446 2.58839 2.65590 2.66923 2.68314 2.70946 2.79689 2.82089 3.07180 3.07523 3.09779 3.10021 3.13175 3.14902 3.17886 3.18173 3.23826 3.25841 3.27471 3.28468 3.29726 3.30305 3.41049 3.62884 3.65736 3.69568 3.71129 3.72608 3.77238 3.78839 3.79929 3.81597 3.83481 3.84499 3.86884 3.87136 3.87447 3.88088 3.89211 3.90981 3.95944 3.97936 4.07716 4.24794 4.26691 4.37806 4.63866 4.65977 4.93462 4.95298 4.98396 4.99027 5.07175 5.31747 5.34839 5.35648 5.37445 5.47018 5.59575 5.60575 5.63665 5.64474 5.72595 6.29257 6.31844 6.35824 6.37922 6.43888 6.44879 6.51450 6.58852 6.67588 14.53989 49.84759 49.85158 49.87911 49.89305 49.93755 66.82068 66.83333 66.84600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.528668 -0.664350 0.407168 -0.548329 0.259591 0.270854 0.284769 -0.830528 0.536864 -0.672825 0.280097 0.393652 -0.620825 0.307943 0.293468 0.851423 -0.372840 -0.375677 -0.329123 -0.00000 0.6120 2.2895 2.5133 3.4545 -41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200 8.4371 -0.6544 -7.7826 -4.7925 6.8564 0.2200 30.8047 12.2366 5.7417 -21.5401 -23.7492 19.6200 16.0971 4.1552 9.1578 7.5010 -1127.4741 -466.9206 -233.5798 -52.0006 128.3690 -66.2035 -2.5456 15.8513 15.2996 -255.5941 -302.2794 -110.5318 -13.2310 11.6153 13.6910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 24-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.068897 RMSD=1.926e-09 Dipole=0.2603134,0.8288705,1.0451507 Quadrupole=6.1981421,-0.4024395,-5.7957026,-4.0014738,4.7889844,0.4575442 PG=C01 [X(B1F3H10O5)] 0 -0.8007849477 1.0940724999 -0.8508804281 0 1.9112720741 1.8741433799 0.5051945973 0 2.6849092841 1.2693164507 0.430676421 0 -3.0966258034 -0.2045015796 1.0564998399 0 -3.5235506119 -0.9489720029 0.6189311148 0 1.7189640447 1.9429696059 1.4460429441 0 -2.2052872647 -0.5253419484 1.2755283196 0 0.0871958417 0.6142800876 -0.8367884766 0 0.7669112468 1.1637606474 -0.3276118961 0 -2.27461362 1.6668445551 -0.7021782235 0 -2.4938558514 2.5747768762 -0.4752557996 0 -2.732325349 1.0740746114 -0.0581072176 0 3.6182028262 -0.1565765119 0.0579884848 0 2.9333267122 -0.8150742747 -0.1464573973 0 4.3365924521 -0.6181917352 0.4983796083 0 -0.0254026291 -0.8205371388 -0.2988010173 0 1.2267574324 -1.4125269743 -0.4725901402 0 -0.3375529029 -0.732245226 1.0786682799 0 -1.0331936343 -1.442349852 -0.9928923934 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4424,-.9929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF44 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 560.9462228094 19 19 19 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) -0.0180055578 0.000000 3.130927 0.000000 3.717951 0.984826 0.000000 3.255039 5.450114 5.999162 0.000000 3.707807 6.125375 6.595545 0.963311 0.000000 3.513633 0.962764 1.554937 5.287086 6.044121 0.000000 3.019395 4.826697 5.277177 0.972315 1.532449 4.639115 0.000000 1.009410 2.591414 2.963723 3.793635 4.195279 3.104739 3.319051 0.000000 1.654188 1.583595 2.065154 4.326063 4.875207 2.158570 3.775856 1.011535 0.000000 1.588191 4.361463 5.102769 2.696403 3.185541 4.543100 2.953271 2.589238 3.105522 0.000000 2.280366 4.566982 5.417061 3.230170 3.830708 4.673160 3.572010 3.261301 3.556033 0.961198 0.000000 2.087998 4.745568 5.442744 1.734884 2.275332 4.778224 2.148136 2.960989 3.510745 0.987777 1.575750 0.000000 4.681626 2.690247 1.744449 6.788832 7.207440 3.153077 5.960824 3.723286 3.165729 6.215143 6.715795 6.469713 0.000000 4.252604 2.949769 2.177035 6.179015 6.503462 3.408451 5.339601 3.258845 2.939721 5.795808 6.407301 5.972964 0.971840 0.000000 5.580770 3.477637 2.509049 7.465613 7.868024 3.782802 6.588533 4.621583 4.074339 7.097237 7.602502 7.289927 0.960790 1.556834 0.000000 2.138163 3.414443 3.499345 3.413027 3.618807 3.704628 2.705097 1.536493 2.136827 3.377681 4.201494 3.312841 3.720753 2.962654 4.438856 0.000000 3.246086 3.496688 3.183454 4.742266 4.896093 3.896508 3.952461 2.353548 2.621018 4.668494 5.453583 4.693540 2.752805 1.837305 3.353330 1.395908 0.000000 2.696883 3.489892 3.682583 2.809179 3.226284 3.394260 1.889443 2.379604 2.606205 3.560793 4.242725 3.207801 4.125674 3.493773 4.711409 1.415152 2.305700 0.000000 2.551004 4.681161 4.817050 3.160701 3.007204 4.998316 2.713013 2.347204 3.236478 3.360465 4.305669 3.176990 4.938932 4.104048 5.633625 1.372609 2.319263 2.297722 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8288,1.0207,-.9021;1.8624,1.9344,.4114;2.6462,1.339,.3809;-3.1138,-.1864,1.077;-3.526,-.9653,.688;1.6636,2.0624,1.3447;-2.2186,-.477,1.321;.0668,.5578,-.852;.7346,1.1512,-.3774;-2.3126,1.5773,-.7986;-2.548,2.4946,-.6336;-2.7642,1.0211,-.1186;3.6049,-.0927,.1083;2.932,-.7747,-.055;4.3282,-.512,.5817;-.0253,-.8398,-.2202;1.2373,-1.421,-.3485;-.3467,-.6653,1.1469;-1.0188,-1.5231,-.8759; 1.6168810 0.7048343 0.5969661 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= 258 RedAO= T EigKep= 2.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068897045183 -707.068897045 1 7.049444994289e+02 -2.800432054971e+03 8.274904412448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1093195708 LenY= 1093123978 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. 1 Singlet-A 7.8656 157.63 0.0338 0.000 40 42 0.58719 40 43 -0.30217 41 42 -0.20064 -706.779842605 2 Singlet-A 7.8932 157.08 0.0683 0.000 40 42 0.19390 41 42 0.59618 41 43 0.29068 3 Singlet-A 8.0566 153.89 0.0542 0.000 39 42 0.63016 39 43 0.25520 39 45 -0.10144 4 Singlet-A 8.1438 152.24 0.0486 0.000 38 42 0.62854 38 43 -0.18654 40 43 0.15788 40 44 -0.11129 5 Singlet-A 8.5558 144.91 0.0139 0.000 41 42 -0.30835 41 43 0.57840 41 44 0.19685 6 Singlet-A 8.5792 144.52 0.0049 0.000 38 42 -0.19041 40 42 0.31971 40 43 0.53939 40 44 -0.15680 40 45 0.12016 7 Singlet-A 8.7563 141.59 0.0079 0.000 36 42 -0.18367 37 42 -0.31930 38 43 0.10823 39 42 -0.25988 39 43 0.47835 39 45 -0.11976 41 44 -0.12938 8 Singlet-A 8.8767 139.67 0.0136 0.000 36 42 0.13713 37 42 0.43560 38 42 -0.15233 38 43 -0.31050 39 42 -0.11844 39 43 0.32421 9 Singlet-A 8.9648 138.30 0.0056 0.000 36 42 0.57165 37 42 -0.35122 38 43 -0.14814 10 Singlet-A 8.9863 137.97 0.0021 0.000 36 42 0.32118 37 42 0.25683 38 42 0.12040 38 43 0.48265 39 43 0.13769 40 43 0.12603 40 44 0.10090 40 45 -0.10876 11 Singlet-A 9.0518 136.97 0.0019 0.000 39 43 0.20835 41 43 -0.21241 41 44 0.55244 41 45 0.26159 12 Singlet-A 9.1816 135.04 0.0012 0.000 35 42 0.13375 38 43 -0.28049 40 43 0.19844 40 44 0.48888 40 45 -0.29799 13 Singlet-A 9.2482 134.06 0.0043 0.000 39 43 0.12611 39 44 0.55160 39 45 0.34561 39 47 0.10310 14 Singlet-A 9.2970 133.36 0.0021 0.000 35 42 0.65750 40 44 -0.13530 15 Singlet-A 9.3759 132.24 0.0027 0.000 34 42 0.65006 34 43 0.13582 41 44 -0.10109 16 Singlet-A 9.4630 131.02 0.0034 0.000 38 42 0.11213 38 44 0.48397 38 45 -0.37524 41 45 0.19343 17 Singlet-A 9.5180 130.26 0.0035 0.000 34 42 -0.13148 36 43 0.24361 37 43 0.51223 38 44 -0.13001 39 44 -0.13155 40 44 -0.13588 41 44 -0.11135 41 45 0.25588 18 Singlet-A 9.5475 129.86 0.0037 0.000 36 43 -0.12891 38 45 0.12180 40 44 0.28730 40 45 0.46923 41 44 -0.18883 41 45 0.31091 19 Singlet-A 9.5514 129.81 0.0033 0.000 36 43 -0.33598 37 43 0.45304 38 44 0.12414 40 45 0.10537 41 44 0.13119 41 45 -0.31298 20 Singlet-A 9.5716 129.53 0.0036 0.000 36 43 0.51070 38 44 0.15039 40 44 0.19584 40 45 0.23567 41 45 -0.28853 PT4738.400S Mon Apr 24 10:07:13 2023 -24.65592 -24.65392 -24.64447 -19.18281 -19.15737 -19.15299 -19.15108 -19.14780 -6.87461 -1.21140 -1.17009 -1.16409 -1.08296 -1.05054 -1.04563 -1.03539 -1.03098 -0.60790 -0.59860 -0.57715 -0.56817 -0.56131 -0.55726 -0.53383 -0.51348 -0.50369 -0.45531 -0.44345 -0.43676 -0.42389 -0.41418 -0.41152 -0.40995 -0.39429 -0.38940 -0.37786 -0.37642 -0.35559 -0.34987 -0.34276 -0.34120 -0.01891 0.00055 0.02280 0.03181 0.05205 0.06202 0.08869 0.09969 0.10958 0.11348 0.12462 0.13443 0.13843 0.14728 0.15107 0.15658 0.16720 0.17305 0.18429 0.19056 0.19341 0.20546 0.21323 0.21540 0.22870 0.24422 0.24634 0.25507 0.26389 0.26636 0.27464 0.27767 0.28623 0.28967 0.29847 0.31122 0.31594 0.32639 0.33464 0.34371 0.35178 0.36860 0.37033 0.38666 0.40585 0.42387 0.46360 0.46912 0.48480 0.49028 0.49449 0.50781 0.51701 0.52170 0.54198 0.54631 0.56023 0.56354 0.57259 0.60811 0.63054 0.64796 0.65952 0.75371 0.89126 0.91866 0.93884 0.94586 0.95834 0.97659 0.98134 0.98824 1.00918 1.01043 1.01144 1.03240 1.06510 1.07072 1.07711 1.09109 1.15556 1.21625 1.22597 1.23548 1.24478 1.27142 1.27803 1.30583 1.31122 1.33398 1.34693 1.35279 1.36230 1.38432 1.38899 1.39723 1.40167 1.42181 1.42282 1.44006 1.44531 1.45589 1.47557 1.49373 1.52894 1.55192 1.57186 1.58958 1.60522 1.62703 1.67105 1.67763 1.70808 1.73243 1.76216 1.78147 1.83817 1.95607 1.96975 1.99439 2.00170 2.00884 2.01363 2.03529 2.09779 2.17754 2.23971 2.25201 2.25918 2.28547 2.31028 2.32514 2.38066 2.41641 2.43308 2.46740 2.57446 2.58839 2.65590 2.66923 2.68314 2.70946 2.79689 2.82089 3.07180 3.07523 3.09779 3.10021 3.13175 3.14902 3.17886 3.18173 3.23826 3.25841 3.27471 3.28468 3.29726 3.30305 3.41049 3.62884 3.65736 3.69568 3.71129 3.72608 3.77238 3.78839 3.79929 3.81597 3.83481 3.84499 3.86884 3.87136 3.87447 3.88088 3.89211 3.90981 3.95944 3.97936 4.07716 4.24794 4.26691 4.37806 4.63866 4.65977 4.93462 4.95298 4.98396 4.99027 5.07175 5.31747 5.34839 5.35648 5.37445 5.47018 5.59575 5.60575 5.63665 5.64474 5.72595 6.29257 6.31844 6.35824 6.37922 6.43888 6.44879 6.51450 6.58852 6.67588 14.53989 49.84759 49.85158 49.87911 49.89305 49.93755 66.82068 66.83333 66.84600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.528668 -0.664350 0.407168 -0.548329 0.259591 0.270854 0.284769 -0.830528 0.536864 -0.672825 0.280097 0.393652 -0.620825 0.307943 0.293468 0.851423 -0.372840 -0.375677 -0.329123 0.00000 0.6120 2.2895 2.5133 3.4545 -41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200 8.4371 -0.6544 -7.7826 -4.7925 6.8564 0.2200 30.8047 12.2366 5.7417 -21.5401 -23.7492 19.6200 16.0971 4.1552 9.1578 7.5010 -1127.4741 -466.9206 -233.5798 -52.0006 128.3690 -66.2035 -2.5456 15.8513 15.2996 -255.5941 -302.2794 -110.5318 -13.2310 11.6153 13.6910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 24-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.068897 RMSD=1.926e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8007849477 1.0940724999 -0.8508804281 0 1.9112720741 1.8741433799 0.5051945973 0 2.6849092841 1.2693164507 0.430676421 0 -3.0966258034 -0.2045015796 1.0564998399 0 -3.5235506119 -0.9489720029 0.6189311148 0 1.7189640447 1.9429696059 1.4460429441 0 -2.2052872647 -0.5253419484 1.2755283196 0 0.0871958417 0.6142800876 -0.8367884766 0 0.7669112468 1.1637606474 -0.3276118961 0 -2.27461362 1.6668445551 -0.7021782235 0 -2.4938558514 2.5747768762 -0.4752557996 0 -2.732325349 1.0740746114 -0.0581072176 0 3.6182028262 -0.1565765119 0.0579884848 0 2.9333267122 -0.8150742747 -0.1464573973 0 4.3365924521 -0.6181917352 0.4983796083 0 -0.0254026291 -0.8205371388 -0.2988010173 0 1.2267574324 -1.4125269743 -0.4725901402 0 -0.3375529029 -0.732245226 1.0786682799 0 -1.0331936343 -1.442349852 -0.9928923934 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8008,1.0941,-.8509;1.9113,1.8741,.5052;2.6849,1.2693,.4307;-3.0966,-.2045,1.0565;-3.5236,-.949,.6189;1.719,1.943,1.446;-2.2053,-.5253,1.2755;.0872,.6143,-.8368;.7669,1.1638,-.3276;-2.2746,1.6668,-.7022;-2.4939,2.5748,-.4753;-2.7323,1.0741,-.0581;3.6182,-.1566,.058;2.9333,-.8151,-.1465;4.3366,-.6182,.4984;-.0254,-.8205,-.2988;1.2268,-1.4125,-.4726;-.3376,-.7322,1.0787;-1.0332,-1.4424,-.9929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF44 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 560.9462228094 19 19 19 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) -0.0180055578 0.000000 3.130927 0.000000 3.717951 0.984826 0.000000 3.255039 5.450114 5.999162 0.000000 3.707807 6.125375 6.595545 0.963311 0.000000 3.513633 0.962764 1.554937 5.287086 6.044121 0.000000 3.019395 4.826697 5.277177 0.972315 1.532449 4.639115 0.000000 1.009410 2.591414 2.963723 3.793635 4.195279 3.104739 3.319051 0.000000 1.654188 1.583595 2.065154 4.326063 4.875207 2.158570 3.775856 1.011535 0.000000 1.588191 4.361463 5.102769 2.696403 3.185541 4.543100 2.953271 2.589238 3.105522 0.000000 2.280366 4.566982 5.417061 3.230170 3.830708 4.673160 3.572010 3.261301 3.556033 0.961198 0.000000 2.087998 4.745568 5.442744 1.734884 2.275332 4.778224 2.148136 2.960989 3.510745 0.987777 1.575750 0.000000 4.681626 2.690247 1.744449 6.788832 7.207440 3.153077 5.960824 3.723286 3.165729 6.215143 6.715795 6.469713 0.000000 4.252604 2.949769 2.177035 6.179015 6.503462 3.408451 5.339601 3.258845 2.939721 5.795808 6.407301 5.972964 0.971840 0.000000 5.580770 3.477637 2.509049 7.465613 7.868024 3.782802 6.588533 4.621583 4.074339 7.097237 7.602502 7.289927 0.960790 1.556834 0.000000 2.138163 3.414443 3.499345 3.413027 3.618807 3.704628 2.705097 1.536493 2.136827 3.377681 4.201494 3.312841 3.720753 2.962654 4.438856 0.000000 3.246086 3.496688 3.183454 4.742266 4.896093 3.896508 3.952461 2.353548 2.621018 4.668494 5.453583 4.693540 2.752805 1.837305 3.353330 1.395908 0.000000 2.696883 3.489892 3.682583 2.809179 3.226284 3.394260 1.889443 2.379604 2.606205 3.560793 4.242725 3.207801 4.125674 3.493773 4.711409 1.415152 2.305700 0.000000 2.551004 4.681161 4.817050 3.160701 3.007204 4.998316 2.713013 2.347204 3.236478 3.360465 4.305669 3.176990 4.938932 4.104048 5.633625 1.372609 2.319263 2.297722 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8288,1.0207,-.9021;1.8624,1.9344,.4114;2.6462,1.339,.3809;-3.1138,-.1864,1.077;-3.526,-.9653,.688;1.6636,2.0624,1.3447;-2.2186,-.477,1.321;.0668,.5578,-.852;.7346,1.1512,-.3774;-2.3126,1.5773,-.7986;-2.548,2.4946,-.6336;-2.7642,1.0211,-.1186;3.6049,-.0927,.1083;2.932,-.7747,-.055;4.3282,-.512,.5817;-.0253,-.8398,-.2202;1.2373,-1.421,-.3485;-.3467,-.6653,1.1469;-1.0188,-1.5231,-.8759; 1.6168810 0.7048343 0.5969661 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= 441 RedAO= T EigKep= 5.04D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.072993079872 -707.108418543655 -0.035425463784 -707.108605542915 -0.000186999260 -707.108872768296 -0.000267225381 -707.108888529500 -0.000015761204 -707.108889531339 -0.000001001839 -707.108889601181 -0.000000069842 -707.108889611676 -0.000000010495 -707.108889611730 -0.000000000054 -707.108889611796 -0.000000000066 -707.108889612 10 7.048276993186e+02 -2.800610929977e+03 8.277461237946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651009446 LenY= 1650763926 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. PT2252.900S Mon Apr 24 10:16:39 2023 -24.65337 -24.65032 -24.64145 -19.17956 -19.15643 -19.15174 -19.14971 -19.14624 -6.86288 -1.20624 -1.16575 -1.15943 -1.07934 -1.04811 -1.04288 -1.03276 -1.02819 -0.60432 -0.59412 -0.57448 -0.56547 -0.55859 -0.55419 -0.52968 -0.50932 -0.49975 -0.45388 -0.44221 -0.43482 -0.42191 -0.41232 -0.41015 -0.40905 -0.39280 -0.38773 -0.37626 -0.37475 -0.35498 -0.34914 -0.34227 -0.34042 -0.01880 0.00055 0.02224 0.03102 0.05098 0.06120 0.08691 0.09893 0.10735 0.11134 0.12167 0.13302 0.13741 0.14482 0.14980 0.15439 0.16541 0.17013 0.18129 0.18769 0.19025 0.20314 0.20474 0.21244 0.22166 0.23689 0.24013 0.24311 0.25031 0.25565 0.26610 0.26743 0.27772 0.28599 0.29095 0.30110 0.30683 0.31227 0.32187 0.33222 0.33627 0.35615 0.36196 0.38005 0.39365 0.39976 0.41671 0.43170 0.44792 0.45786 0.46055 0.47018 0.47392 0.48306 0.49814 0.50911 0.52254 0.52727 0.53193 0.53911 0.55132 0.55504 0.58955 0.60760 0.61382 0.63788 0.63841 0.65156 0.66605 0.67764 0.69180 0.70896 0.71895 0.73213 0.73889 0.76556 0.78490 0.79060 0.80546 0.81261 0.82533 0.83321 0.84295 0.85147 0.86604 0.89057 0.89908 0.91490 0.93458 0.94846 0.95184 0.96883 0.98078 0.98911 1.01223 1.02074 1.02993 1.03729 1.04030 1.06598 1.07135 1.07451 1.10285 1.10769 1.11125 1.13130 1.13201 1.13986 1.15660 1.16527 1.18034 1.18425 1.19960 1.20200 1.23242 1.23340 1.23760 1.25239 1.26222 1.27729 1.28863 1.29848 1.31216 1.31938 1.33587 1.34267 1.35577 1.38060 1.39187 1.39861 1.41229 1.41976 1.43878 1.46127 1.46223 1.46794 1.48748 1.49247 1.50114 1.51742 1.51955 1.53453 1.55525 1.56660 1.58611 1.59857 1.60072 1.61525 1.63817 1.65756 1.67545 1.68106 1.70201 1.71739 1.72975 1.75959 1.78006 1.79876 1.81203 1.83856 1.85029 1.90032 1.98847 2.00121 2.01389 2.07491 2.11330 2.14577 2.17736 2.19111 2.19827 2.22268 2.25795 2.31457 2.34366 2.39868 2.51394 2.56329 2.56668 2.64540 2.67511 2.70411 2.71899 2.74238 2.75851 2.77968 2.78826 2.80423 2.82662 2.86808 2.89002 2.99431 3.01716 3.09381 3.13143 3.14156 3.14233 3.17151 3.20819 3.22490 3.27784 3.29656 3.30280 3.34280 3.34726 3.36579 3.38038 3.39678 3.40675 3.41024 3.42674 3.44691 3.45410 3.47320 3.48070 3.50630 3.52515 3.59924 3.61831 3.66789 3.70972 3.72813 3.74065 3.76732 3.77161 3.95492 3.97309 4.00612 4.02261 4.03432 4.07986 4.14671 4.15564 4.18175 4.19576 4.21453 4.26238 4.28526 4.32394 4.33861 4.40942 4.59960 4.60695 4.61525 4.63016 4.65063 4.65513 4.67676 4.68458 4.70441 4.71142 4.73254 4.74858 4.76872 4.77896 4.78910 4.80852 4.82597 4.83666 4.87606 4.91514 4.91861 4.95776 4.96496 4.97531 5.00903 5.04038 5.04733 5.05633 5.06356 5.09899 5.11830 5.13946 5.14697 5.15477 5.16946 5.18645 5.20376 5.22384 5.24102 5.25275 5.27989 5.29714 5.30147 5.34460 5.37215 5.38290 5.39198 5.42090 5.43156 5.44689 5.46034 5.50006 5.50709 5.52644 5.55130 5.56796 5.59063 5.59272 5.62089 5.65625 5.68321 5.72437 5.73765 5.75487 5.78088 5.79862 5.80797 5.84878 5.89408 6.08211 6.40843 6.44521 6.47841 6.52629 6.54911 6.58813 6.64359 6.65012 6.65260 6.66182 6.69921 6.71787 6.74524 6.75520 6.76915 6.80831 6.87157 6.91047 6.92378 6.93411 6.94593 6.95513 6.99000 6.99734 7.01991 7.03047 7.04417 7.05453 7.08786 7.13636 7.19930 7.24297 7.33341 7.35855 7.44326 7.45561 7.48582 7.63235 8.01557 8.03453 14.32309 14.35050 14.36417 14.36919 14.38203 14.40119 14.40916 14.41684 14.42178 14.42771 14.43734 14.44748 14.45772 14.47149 14.56536 14.65033 14.65133 14.65913 14.66556 14.79074 14.95597 15.03180 15.03582 15.06590 15.07142 16.02193 19.33059 19.34636 19.36532 19.36908 19.37761 19.39208 19.40362 19.41620 19.45644 19.46946 19.49796 19.56949 19.60195 19.61213 19.64436 49.98378 49.99430 49.99907 50.00700 50.07601 66.99719 67.06607 67.08393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.559504 -0.662164 0.419190 -0.561958 0.234386 0.228952 0.304509 -1.049879 0.602692 -0.668499 0.230055 0.436607 -0.622886 0.373052 0.243408 1.130505 -0.444040 -0.405813 -0.347623 -0.00000 0.5982 2.3869 2.3309 3.3894 -41.1782 -50.2583 -57.1562 -4.5230 6.4409 0.1455 8.3527 -0.7274 -7.6253 -4.5230 6.4409 0.1455 29.8357 12.4976 5.4496 -20.5289 -21.8322 18.7628 15.0430 4.2810 8.5391 7.0189 -1119.8788 -463.2929 -231.6529 -48.2434 120.9148 -63.4562 -2.6975 15.4010 14.8940 -256.4616 -299.2023 -110.3209 -13.1750 11.2876 12.3110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 24-Apr-2023 0 Single Point 5H2O-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1088896 RMSD=3.006e-09 Dipole=0.2551987,0.8719367,0.9761314 Quadrupole=6.1393036,-0.4557642,-5.6835394,-3.7812005,4.4939762,0.3948515 PG=C01 [X(B1F3H10O5)] 0 -0.8007849477 1.0940724999 -0.8508804281 0 1.9112720741 1.8741433799 0.5051945973 0 2.6849092841 1.2693164507 0.430676421 0 -3.0966258034 -0.2045015796 1.0564998399 0 -3.5235506119 -0.9489720029 0.6189311148 0 1.7189640447 1.9429696059 1.4460429441 0 -2.2052872647 -0.5253419484 1.2755283196 0 0.0871958417 0.6142800876 -0.8367884766 0 0.7669112468 1.1637606474 -0.3276118961 0 -2.27461362 1.6668445551 -0.7021782235 0 -2.4938558514 2.5747768762 -0.4752557996 0 -2.732325349 1.0740746114 -0.0581072176 0 3.6182028262 -0.1565765119 0.0579884848 0 2.9333267122 -0.8150742747 -0.1464573973 0 4.3365924521 -0.6181917352 0.4983796083 0 -0.0254026291 -0.8205371388 -0.2988010173 0 1.2267574324 -1.4125269743 -0.4725901402 0 -0.3375529029 -0.732245226 1.0786682799 0 -1.0331936343 -1.442349852 -0.9928923934