Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF72 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.902,2.0161,.2063;.5684,1.8226,1.168;1.8612,1.6328,.0697;.6624,-2.4003,-.0123;-2.6034,1.7302,2.1079;-2.7014,1.1849,1.3112;-.5509,.5411,-1.2811;.2864,1.5017,-.4237;-3.2162,1.3688,2.7507;-1.0841,.9486,-1.969;1.2399,-2.9244,-.5811;.6311,-3.3713,-1.1745;.0065,1.4146,2.4789;-.9628,1.6211,2.4552;.0397,.4526,2.4802;3.1222,.9859,-.2722;2.8994,.2689,-.9379;3.6065,.5695,.4436;2.2605,-.7935,-1.9589;2.0096,-1.6265,-1.5046;1.4155,-.4133,-2.222;-1.3016,-.5044,-.5617;-1.5705,-1.5912,-1.367;-.4895,-.8969,.5279;-2.5125,.0202,-.0618; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071838/Gau-34587.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071838/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF72/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 7H2O-BF3/ CONF72 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 25 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0362 1.042 1.02 1.4835 1.4579 0.9653 0.9704 0.9588 1.6805 1.8104 1.536 0.9609 1.4745 0.9605 1.7692 0.9913 0.9625 1.0034 0.9594 1.606 0.9814 0.9632 1.3791 1.4144 1.4111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.449 106.5393 106.8088 105.8999 103.3976 117.449 115.8982 116.6536 111.5621 103.7403 99.758 107.1302 106.9739 105.2528 104.0002 106.2997 117.0098 107.275 111.6486 105.1644 103.7212 111.9064 106.2814 110.2512 110.0624 109.4186 108.8414 126.6796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 5 16 11 1 1 5 1 5 16 11 2 3 6 8 14 17 20 2 3 6 8 14 17 20 13 16 25 7 13 19 19 13 16 25 7 13 19 19 4 4 1 5 7 5 2 4 4 1 5 7 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7598 170.9935 180.6897 167.693 169.759 169.6293 183.5459 173.8664 170.3215 188.4046 185.1465 176.9791 187.4973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 14 8 8 8 10 10 10 4 4 12 12 3 3 18 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 22 22 22 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 25 25 22 22 22 22 22 22 19 19 19 19 19 19 19 19 25 25 25 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 22 22 23 24 25 23 24 25 17 21 17 21 20 21 20 21 6 6 6 121.6077 -14.3576 -122.6861 101.3486 -167.0872 -58.0625 -53.1822 55.8425 111.1188 -7.3538 -2.8624 -121.335 54.2344 -53.6395 167.8926 60.0187 -126.5651 -5.4101 -156.0462 -35.8716 81.9272 67.5827 -172.2427 -54.444 55.5244 -53.3743 161.693 52.7942 -89.0683 20.7641 34.8427 144.675 -71.4223 165.0926 44.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 809.9096275516 25 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= 326 RedAO= T EigKep= 1.66D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00147 0.00265 0.00325 0.00459 0.00581 0.00883 0.01098 0.01454 0.01618 0.01837 0.01995 0.02164 0.02317 0.02466 0.02683 0.03332 0.03486 0.03680 0.04086 0.04350 0.04877 0.05231 0.05811 0.06197 0.06514 0.07093 0.07190 0.07775 0.08039 0.08507 0.09259 0.09435 0.09829 0.10185 0.10869 0.11098 0.11958 0.12245 0.12756 0.13490 0.14360 0.15199 0.15413 0.16129 0.20298 0.20710 0.24563 0.31794 0.36604 0.39641 0.40610 0.41957 0.43471 0.44177 0.47478 0.48610 0.49389 0.52431 0.52794 0.54779 0.55250 0.55334 0.55614 0.55816 0.56001 0.58298 1.25026 46.71106 -5.40761808e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.97059 1.94206 1.92327 2.79415 2.86486 1.83333 1.83972 1.81633 3.31126 3.41034 2.95752 1.82004 2.79584 1.81964 3.43937 1.86197 1.83243 1.89037 1.81628 3.11830 1.85264 1.83393 2.61560 2.71717 2.67805 1.93003 1.83878 1.86018 1.86812 1.81673 2.25232 2.04075 2.02207 1.93137 1.82670 1.71773 1.98486 1.89985 1.78266 1.80976 1.84248 2.16758 1.89316 2.01094 1.83628 1.80766 1.94982 1.84844 1.92270 1.91114 1.93224 1.89700 2.27854 3.00652 3.02420 2.84919 3.13407 2.79145 2.90540 2.88669 3.22911 2.97865 3.00767 3.30544 3.23582 3.01260 3.30691 2.21004 -0.13796 -2.06556 1.86962 -3.11466 -1.23610 -1.15192 0.72664 1.71298 -0.45919 -0.23809 -2.41026 1.16203 -0.64388 -2.99316 1.48411 -2.53031 -0.13998 -2.74090 -0.66130 1.38705 1.16691 -3.03668 -0.98833 1.22552 -0.66671 3.09965 1.20741 -1.59611 0.33357 0.73369 2.66338 -1.32450 2.79325 0.69351 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00005 -0.00002 -0.00001 -0.00017 -0.00000 -0.00003 -0.00001 0.00024 0.00037 0.00007 0.00001 0.00002 -0.00001 0.00020 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00007 -0.00002 -0.00003 -0.00006 0.00004 -0.00010 -0.00015 -0.00001 -0.00002 -0.00009 0.00004 -0.00004 0.00024 0.00008 0.00007 0.00000 0.00003 -0.00030 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00004 0.00003 0.00003 0.00017 -0.00007 0.00006 -0.00014 -0.00005 0.00009 -0.00006 -0.00006 -0.00009 0.00006 0.00002 0.00001 0.00012 -0.00007 -0.00001 -0.00013 0.00006 -0.00019 0.00000 -0.00000 0.00005 -0.00011 -0.00006 -0.00001 0.00024 0.00004 0.00029 -0.00012 -0.00021 -0.00035 -0.00043 0.00079 0.00051 -0.00007 -0.00011 -0.00009 0.00007 0.00002 0.00004 0.00014 0.00014 0.00021 0.00021 -0.00009 -0.00008 -0.00052 -0.00051 -0.00044 -0.00044 -0.00044 -0.00004 -0.00005 -0.00002 0.00005 0.00017 0.00000 -0.00001 0.00001 0.00003 0.00034 0.00005 0.00000 0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00016 0.00004 -0.00006 -0.00006 -0.00007 -0.00006 -0.00009 0.00011 0.00002 0.00002 -0.00006 0.00004 0.00016 0.00000 0.00002 0.00011 -0.00000 -0.00001 0.00011 -0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00003 -0.00000 0.00001 0.00011 -0.00004 -0.00015 -0.00004 -0.00016 0.00007 -0.00008 0.00012 0.00012 -0.00002 -0.00024 0.00002 -0.00006 -0.00023 0.00004 0.00003 0.00004 0.00020 0.00020 -0.00009 -0.00004 -0.00009 -0.00004 -0.00040 -0.00048 -0.00042 -0.00050 -0.00003 -0.00007 -0.00025 -0.00030 0.00029 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00017 0.00014 0.00018 0.00015 0.00012 0.00015 0.00024 0.00027 0.00012 0.00016 0.00012 -0.00003 -0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00004 -0.00000 0.00027 0.00071 0.00012 0.00001 0.00006 -0.00001 0.00027 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00004 -0.00001 -0.00008 0.00014 0.00001 -0.00012 -0.00002 -0.00018 -0.00020 -0.00011 0.00009 -0.00007 0.00006 -0.00010 0.00028 0.00024 0.00007 0.00002 0.00014 -0.00030 -0.00005 0.00013 -0.00002 0.00003 -0.00005 -0.00001 -0.00000 -0.00001 0.00003 0.00004 0.00028 -0.00010 -0.00010 -0.00019 -0.00021 0.00016 -0.00014 0.00006 0.00003 0.00004 -0.00022 0.00003 0.00005 -0.00030 0.00003 -0.00010 0.00010 0.00001 0.00020 -0.00009 0.00001 -0.00020 -0.00010 -0.00042 -0.00024 -0.00038 -0.00020 -0.00015 -0.00028 -0.00060 -0.00073 0.00108 0.00053 -0.00009 -0.00013 -0.00009 0.00006 0.00002 0.00006 0.00031 0.00028 0.00039 0.00036 0.00003 0.00007 -0.00027 -0.00023 -0.00032 -0.00028 -0.00031 1.97056 1.94206 1.92323 2.79419 2.86487 1.83332 1.83969 1.81633 3.31152 3.41105 2.95763 1.82005 2.79590 1.81963 3.43964 1.86195 1.83244 1.89036 1.81628 3.11827 1.85262 1.83393 2.61564 2.71716 2.67797 1.93017 1.83879 1.86006 1.86809 1.81656 2.25212 2.04064 2.02216 1.93130 1.82676 1.71763 1.98513 1.90009 1.78273 1.80979 1.84262 2.16728 1.89311 2.01107 1.83626 1.80768 1.94977 1.84843 1.92270 1.91113 1.93227 1.89704 2.27882 3.00642 3.02410 2.84901 3.13386 2.79160 2.90527 2.88675 3.22914 2.97869 3.00745 3.30547 3.23587 3.01231 3.30694 2.20993 -0.13787 -2.06556 1.86983 -3.11475 -1.23609 -1.15212 0.72654 1.71257 -0.45943 -0.23847 -2.41046 1.16189 -0.64416 -2.99376 1.48338 -2.52922 -0.13945 -2.74099 -0.66143 1.38696 1.16697 -3.03666 -0.98827 1.22583 -0.66643 3.10003 1.20777 -1.59608 0.33364 0.73342 2.66315 -1.32482 2.79297 0.69319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.001330 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.703622e-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 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 25 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0428 1.0277 1.0177 1.4786 1.516 0.9702 0.9735 0.9612 1.7522 1.8047 1.5651 0.9631 1.4795 0.9629 1.82 0.9853 0.9697 1.0003 0.9611 1.6501 0.9804 0.9705 1.3841 1.4379 1.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5825 105.3542 106.5807 107.0354 104.0911 129.0486 116.9264 115.8563 110.6595 104.6621 98.4187 113.7239 108.8533 102.1391 103.6919 105.5665 124.1931 108.4702 115.2183 105.2112 103.5711 111.7162 105.9078 110.1626 109.5002 110.7093 108.6899 130.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 5 16 11 1 1 5 1 5 16 2 3 6 8 14 17 20 2 3 6 8 14 17 13 16 25 7 13 19 19 13 16 25 7 13 19 4 4 1 5 7 5 2 4 4 1 5 7 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2737 163.2468 179.5691 159.9381 166.4674 165.3952 185.0144 170.6643 172.3269 189.388 185.3989 172.6095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 14 8 8 8 10 10 10 4 4 12 12 3 3 18 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 22 22 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 25 25 22 22 22 22 22 22 19 19 19 19 19 19 19 19 25 25 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 22 22 23 24 25 23 24 25 17 21 17 21 20 21 20 21 6 6 126.6257 -7.9047 -118.348 107.1216 -178.457 -70.8234 -65.9999 41.6337 98.1467 -26.3095 -13.6416 -138.0977 66.5797 -36.8915 -171.4956 85.0332 -144.9759 -8.02 -157.0418 -37.8898 79.4721 66.8588 -173.9891 -56.6272 70.2173 -38.1996 177.5966 69.1797 -91.4505 19.1123 42.0375 152.6004 -75.8882 160.0415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258397931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.902,2.0161,.2063;.5684,1.8226,1.168;1.8612,1.6328,.0697;.6624,-2.4003,-.0123;-2.6034,1.7302,2.1079;-2.7014,1.1849,1.3112;-.5509,.541,-1.2811;.2864,1.5017,-.4237;-3.2162,1.3688,2.7507;-1.0841,.9486,-1.969;1.2399,-2.9244,-.5811;.6311,-3.3713,-1.1745;.0065,1.4146,2.4789;-.9628,1.6211,2.4552;.0397,.4526,2.4803;3.1222,.9859,-.2723;2.8995,.2689,-.9379;3.6065,.5695,.4436;2.2605,-.7935,-1.9589;2.0096,-1.6265,-1.5046;1.4155,-.4133,-2.222;-1.3016,-.5044,-.5617;-1.5705,-1.5912,-1.367;-.4895,-.8969,.5279;-2.5125,.0202,-.0618; 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0.7759390 0.5797253 0.4203633 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -4.47278381e-01 4.19618838e-01 4.14653798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000836687 0.001793470 0.000097183 0.001010638 0.000321936 -0.001356135 -0.002745396 0.001284749 0.000603241 -0.004040841 0.002809233 0.003192700 0.002130017 0.002618994 0.000820432 -0.001216179 -0.003247961 -0.004059659 0.003583943 0.002210960 -0.001855458 -0.000329378 -0.001429097 -0.000058070 -0.003061079 -0.000449572 0.002129502 -0.001627850 -0.000144447 -0.001049835 0.003850119 0.000511689 -0.000977758 -0.002434616 -0.002689218 -0.001649764 0.000395357 0.001967223 0.000615532 -0.000073194 0.000175559 0.001058098 -0.000104027 -0.003777649 -0.000283442 0.001216422 0.001254888 -0.000645128 0.000702546 -0.000815998 0.000026702 0.002682858 -0.000847034 0.001687335 0.002422795 0.000705404 -0.001043898 -0.000046727 -0.002353728 0.000673265 -0.004412124 0.001356984 -0.000823987 -0.000900840 0.001753297 -0.002229662 0.000774563 -0.006587021 -0.005789807 0.007338138 -0.001736798 0.007274492 -0.005951830 0.005314135 0.003644120 0.007338138 0.002603628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.027576847302 -860.027577732540 -0.000000885237 -860.027577728880 0.000000003660 -860.027577746363 -0.000000017484 -860.027577746601 -0.000000000238 -860.027577746624 -0.000000000023 -860.027577747 6 8.574146140715e+02 -3.668013406107e+03 1.136598253007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT12713.200S Tue Apr 25 04:23:25 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712421 0.512714 0.511550 0.288061 -0.618005 0.309675 -0.818849 0.440722 0.282327 0.298736 -0.582806 0.270370 -0.651348 0.420588 0.271391 -0.690023 0.440109 0.276648 -0.661444 0.415985 0.287780 0.887114 -0.356359 -0.429362 -0.393151 -0.00000 -24.66326 -24.65368 -24.64103 -19.19705 -19.15599 -19.15342 -19.15276 -19.15132 -19.13844 -19.12740 -6.86942 -1.21001 -1.16992 -1.16056 -1.10453 -1.05165 -1.04315 -1.03602 -1.03423 -1.03020 -1.01180 -0.60718 -0.59837 -0.59474 -0.57315 -0.56850 -0.56239 -0.55062 -0.53923 -0.53171 -0.51389 -0.50726 -0.46751 -0.44993 -0.44005 -0.43554 -0.42730 -0.42488 -0.41189 -0.40757 -0.40580 -0.39848 -0.38883 -0.37891 -0.37625 -0.35481 -0.35362 -0.34677 -0.34497 -0.33042 -0.32453 -0.02165 0.00444 0.00953 0.01797 0.04560 0.05684 0.07834 0.08351 0.08789 0.09517 0.10475 0.11903 0.12405 0.12723 0.13321 0.13769 0.14396 0.15423 0.16063 0.16661 0.17057 0.17200 0.18695 0.18815 0.19386 0.20345 0.20502 0.20872 0.21699 0.21912 0.23047 0.24013 0.24253 0.24877 0.25696 0.25927 0.26719 0.27116 0.27688 0.27834 0.28826 0.29077 0.29256 0.30463 0.30778 0.31291 0.32518 0.33694 0.34325 0.34995 0.36362 0.37026 0.38594 0.39397 0.39684 0.43913 0.45258 0.46400 0.46523 0.47449 0.48734 0.49225 0.49731 0.50846 0.52107 0.52406 0.53754 0.54713 0.56064 0.56556 0.57681 0.58884 0.59759 0.60721 0.61275 0.62513 0.63496 0.64982 0.68338 0.77171 0.91120 0.92259 0.93286 0.94815 0.95258 0.96669 0.97124 0.98124 0.98991 0.99321 1.00164 1.00952 1.01256 1.03142 1.04099 1.05566 1.06677 1.07544 1.08783 1.10458 1.11041 1.13047 1.17678 1.20183 1.21817 1.23108 1.24605 1.25963 1.27667 1.28837 1.31079 1.32195 1.33166 1.34527 1.35613 1.36169 1.37402 1.38467 1.39098 1.39638 1.40273 1.40772 1.41898 1.42464 1.44228 1.46079 1.46805 1.47796 1.48302 1.50294 1.51140 1.52022 1.55241 1.57700 1.58335 1.58758 1.61637 1.62330 1.65733 1.68042 1.68782 1.69660 1.72057 1.72969 1.75474 1.78029 1.81412 1.83748 1.86418 1.92676 1.98271 2.00546 2.01224 2.02527 2.04228 2.08244 2.11200 2.12545 2.13985 2.20477 2.22410 2.24269 2.26027 2.27039 2.30089 2.32188 2.34199 2.38324 2.39962 2.43665 2.46129 2.48034 2.55009 2.60667 2.62526 2.66005 2.66627 2.67839 2.70202 2.72595 2.75253 2.77420 2.80915 2.85742 3.06953 3.08319 3.08733 3.10638 3.11939 3.12297 3.13373 3.13839 3.15443 3.15948 3.17700 3.19335 3.19729 3.27463 3.27950 3.29365 3.30591 3.31573 3.33290 3.35570 3.48388 3.51095 3.66143 3.66435 3.69598 3.70081 3.72357 3.77785 3.79600 3.80576 3.81470 3.82510 3.83341 3.83679 3.85608 3.87094 3.87695 3.88450 3.89065 3.90044 3.91587 3.93188 3.95395 3.96821 4.08274 4.22477 4.24570 4.35779 4.64924 4.65481 4.93593 4.94651 4.98073 5.00283 5.00724 5.06998 5.14058 5.27559 5.31359 5.36619 5.37071 5.39007 5.43681 5.53789 5.59488 5.61231 5.64078 5.64691 5.68846 5.71266 5.75064 6.32657 6.34342 6.35568 6.40196 6.42640 6.46424 6.57822 6.59874 6.66958 14.54665 49.84135 49.85891 49.86924 49.88670 49.91517 49.92306 49.94847 66.82366 66.83686 66.85365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678226 0.502314 0.507739 0.284584 -0.624650 0.303447 -0.809148 0.428869 0.292772 0.300616 -0.579805 0.263853 -0.624537 0.388423 0.287761 -0.698976 0.416972 0.291115 -0.659591 0.402150 0.301702 0.873956 -0.336461 -0.440729 -0.394149 -0.00000 -5.74001170e-01 4.62461202e-01 2.16066260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4590 1.1755 0.5492 1.9524 -62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354 3.6241 -4.1330 0.5090 2.9264 0.6601 1.8354 -86.0006 -2.5400 -23.5395 32.8286 -7.6022 30.9882 -8.6353 -9.4689 22.9528 11.7922 -1342.8455 -1058.2682 -382.7280 57.8286 -32.3565 -1.8769 -1.3307 -13.0894 16.9712 -404.2417 -369.3684 -254.8784 32.4099 59.2582 20.6571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0275777 7.137E-9 1.072E-5 3.1081249,-3.2155693,0.1074444,-1.918062,-0.6637562,-1.0647126 C01 [X(B1F3H14O7)] -0.127954 0.4300128 0.6234975 -0.000003740 -0.000022759 0.000037524 0.000014075 0.000010780 -0.000021153 -0.000021052 0.000016693 -0.000005656 -0.000002905 0.000009422 0.000003211 0.000010783 0.000016424 -0.000008167 -0.000013914 0.000009382 0.000013165 0.000001664 -0.000011818 -0.000008574 0.000017211 0.000011850 -0.000010619 -0.000007993 -0.000009892 0.000000677 0.000005946 0.000010342 -0.000001439 0.000002276 -0.000010971 -0.000009035 0.000001664 -0.000002612 0.000005746 -0.000007742 0.000008121 -0.000005364 -0.000008484 -0.000007091 0.000012248 0.000002674 -0.000001559 -0.000001913 0.000004774 -0.000007494 -0.000021097 0.000003847 -0.000003292 0.000005459 0.000001149 -0.000000617 0.000007422 0.000006907 -0.000000611 0.000001841 0.000000566 0.000003541 0.000005110 -0.000004314 0.000004623 0.000001717 0.000005954 -0.000011153 0.000027698 -0.000002901 -0.000008696 -0.000014617 -0.000010420 0.000006804 -0.000010959 0.000003976 -0.000009416 -0.000003225 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7446,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF72 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7447,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; Optimization 7H2O-BF3/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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/7H2O/7H2O-BF3/gas/CONF72/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 25 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0428 1.0277 1.0177 1.4786 1.516 0.9702 0.9735 0.9612 1.7522 1.8047 1.5651 0.9631 1.4795 0.9629 1.82 0.9853 0.9697 1.0003 0.9611 1.6501 0.9804 0.9705 1.3841 1.4379 1.4172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5825 105.3542 106.5807 107.0354 104.0911 129.0486 116.9264 115.8563 110.6595 104.6621 98.4187 113.7239 108.8533 102.1391 103.6919 105.5665 124.1931 108.4702 115.2183 105.2112 103.5711 111.7162 105.9078 110.1626 109.5002 110.7093 108.6899 130.5507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 5 16 11 1 1 5 1 5 16 11 2 3 6 8 14 17 20 2 3 6 8 14 17 20 13 16 25 7 13 19 19 13 16 25 7 13 19 19 4 4 1 5 7 5 2 4 4 1 5 7 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.2611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2737 163.2468 179.5691 159.9381 166.4674 165.3952 185.0144 170.6643 172.3269 189.388 185.3989 172.6095 189.472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 14 8 8 8 10 10 10 4 4 12 12 3 3 18 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 22 22 22 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 25 25 22 22 22 22 22 22 19 19 19 19 19 19 19 19 25 25 25 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 22 22 23 24 25 23 24 25 17 21 17 21 20 21 20 21 6 6 6 126.6257 -7.9047 -118.348 107.1216 -178.457 -70.8234 -65.9999 41.6337 98.1467 -26.3095 -13.6416 -138.0977 66.5797 -36.8915 -171.4956 85.0332 -144.9759 -8.02 -157.0418 -37.8898 79.4721 66.8588 -173.9891 -56.6272 70.2173 -38.1996 177.5966 69.1797 -91.4505 19.1123 42.0375 152.6004 -75.8882 160.0415 39.735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00082 0.00103 0.00165 0.00202 0.00380 0.00489 0.00556 0.00693 0.00731 0.00878 0.00948 0.01159 0.01324 0.01369 0.01565 0.01694 0.01731 0.01950 0.01990 0.02155 0.02252 0.02286 0.02518 0.02636 0.02912 0.02991 0.03277 0.03326 0.03809 0.03820 0.04113 0.04585 0.05291 0.05699 0.06229 0.06453 0.06897 0.07223 0.08052 0.08473 0.08892 0.09606 0.10010 0.11376 0.13504 0.16263 0.18615 0.20163 0.24361 0.27013 0.28014 0.32331 0.35619 0.36740 0.39182 0.41241 0.44950 0.48129 0.48694 0.49811 0.49967 0.50913 0.52698 0.53752 0.53836 0.54340 0.54421 2.38576 Angle between quadratic step and forces= 71.46 degrees. 1 2 3 0.00121533 0.00000167 0.00000000 0.00000179 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.97059 1.94206 1.92327 2.79415 2.86486 1.83333 1.83972 1.81633 3.31126 3.41034 2.95752 1.82004 2.79584 1.81964 3.43937 1.86197 1.83243 1.89037 1.81628 3.11830 1.85264 1.83393 2.61560 2.71717 2.67805 1.93003 1.83878 1.86018 1.86812 1.81673 2.25232 2.04075 2.02207 1.93137 1.82670 1.71773 1.98486 1.89985 1.78266 1.80976 1.84248 2.16758 1.89316 2.01094 1.83628 1.80766 1.94982 1.84844 1.92270 1.91114 1.93224 1.89700 2.27854 3.00652 3.02420 2.84919 3.13407 2.79145 2.90540 2.88669 3.22911 2.97865 3.00767 3.30544 3.23582 3.01260 3.30691 2.21004 -0.13796 -2.06556 1.86962 -3.11466 -1.23610 -1.15192 0.72664 1.71298 -0.45919 -0.23809 -2.41026 1.16203 -0.64388 -2.99316 1.48411 -2.53031 -0.13998 -2.74090 -0.66130 1.38705 1.16691 -3.03668 -0.98833 1.22552 -0.66671 3.09965 1.20741 -1.59611 0.33357 0.73369 2.66338 -1.32450 2.79325 0.69351 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00010 0.00002 0.00021 0.00049 0.00002 -0.00005 0.00004 0.00034 0.00164 0.00004 0.00001 0.00013 -0.00002 0.00025 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00005 0.00032 0.00002 -0.00011 -0.00026 -0.00082 -0.00153 -0.00041 0.00011 0.00006 0.00014 -0.00022 0.00103 0.00088 -0.00012 0.00010 0.00006 -0.00032 -0.00001 0.00051 -0.00012 0.00001 -0.00009 -0.00004 0.00003 0.00008 0.00007 -0.00005 0.00154 -0.00023 -0.00030 -0.00054 -0.00035 0.00039 -0.00003 -0.00009 0.00019 -0.00008 -0.00081 0.00021 -0.00019 -0.00046 0.00020 0.00042 0.00071 0.00069 0.00099 -0.00067 -0.00041 -0.00073 -0.00048 -0.00099 -0.00074 -0.00097 -0.00072 -0.00044 -0.00052 -0.00316 -0.00324 0.00464 0.00131 -0.00121 -0.00119 -0.00126 -0.00076 -0.00075 -0.00081 0.00071 0.00079 0.00093 0.00101 0.00004 0.00017 -0.00025 -0.00012 -0.00065 -0.00061 -0.00071 -0.00012 -0.00010 0.00002 0.00021 0.00049 0.00002 -0.00005 0.00004 0.00034 0.00164 0.00004 0.00001 0.00013 -0.00002 0.00025 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00005 0.00032 0.00002 -0.00011 -0.00027 -0.00082 -0.00153 -0.00041 0.00011 0.00006 0.00014 -0.00022 0.00103 0.00088 -0.00012 0.00010 0.00006 -0.00032 -0.00001 0.00051 -0.00012 0.00001 -0.00009 -0.00004 0.00003 0.00008 0.00007 -0.00005 0.00154 -0.00023 -0.00030 -0.00054 -0.00035 0.00039 -0.00003 -0.00009 0.00019 -0.00008 -0.00081 0.00021 -0.00019 -0.00046 0.00020 0.00042 0.00071 0.00069 0.00099 -0.00067 -0.00041 -0.00073 -0.00048 -0.00099 -0.00074 -0.00097 -0.00072 -0.00044 -0.00053 -0.00315 -0.00324 0.00464 0.00131 -0.00121 -0.00119 -0.00126 -0.00076 -0.00075 -0.00081 0.00071 0.00079 0.00093 0.00101 0.00004 0.00017 -0.00025 -0.00012 -0.00065 -0.00061 -0.00071 1.97046 1.94196 1.92329 2.79437 2.86536 1.83335 1.83968 1.81637 3.31160 3.41198 2.95756 1.82005 2.79598 1.81963 3.43963 1.86198 1.83245 1.89036 1.81629 3.11824 1.85261 1.83396 2.61560 2.71712 2.67800 1.93035 1.83880 1.86008 1.86785 1.81591 2.25079 2.04034 2.02219 1.93143 1.82684 1.71751 1.98589 1.90073 1.78254 1.80986 1.84254 2.16726 1.89315 2.01145 1.83616 1.80766 1.94972 1.84840 1.92273 1.91122 1.93231 1.89695 2.28008 3.00629 3.02389 2.84866 3.13372 2.79183 2.90538 2.88660 3.22930 2.97858 3.00686 3.30566 3.23563 3.01214 3.30711 2.21045 -0.13725 -2.06487 1.87061 -3.11533 -1.23651 -1.15265 0.72617 1.71199 -0.45993 -0.23906 -2.41098 1.16160 -0.64440 -2.99632 1.48087 -2.52566 -0.13867 -2.74211 -0.66249 1.38579 1.16614 -3.03743 -0.98914 1.22623 -0.66592 3.10058 1.20842 -1.59607 0.33374 0.73345 2.66326 -1.32515 2.79265 0.69279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.004913 0.001215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.322735e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.9992187845 25 25 25 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) -0.0262575027 0.000000 1.042790 0.000000 1.027696 1.702078 0.000000 4.497085 4.338366 4.372957 0.000000 3.998677 3.325662 4.924998 5.619236 0.000000 3.935335 3.403464 4.841538 5.052694 0.973540 0.000000 2.574510 2.971953 2.992945 3.422867 4.187399 3.534528 0.000000 1.017750 1.638676 1.639793 3.998985 3.878315 3.571935 1.565051 0.000000 4.952050 4.239744 5.866806 6.251901 0.961162 1.555596 5.040144 4.830469 0.000000 3.175242 3.675331 3.665999 4.232523 4.489942 3.781008 0.963125 2.177654 5.298105 0.000000 5.058040 5.020265 4.766635 0.970155 6.560854 5.988775 3.985908 4.578679 7.213649 4.744740 0.000000 5.765184 5.754839 5.550134 1.530137 6.971189 6.304346 4.313682 5.166829 7.568082 4.944389 0.962914 0.000000 2.513504 1.478601 3.044944 4.340349 2.696289 2.972902 3.801130 2.872389 3.437494 4.550272 5.150687 5.861818 0.000000 2.972155 2.024517 3.716010 4.843853 1.752243 2.201994 3.944353 3.180140 2.473095 4.552832 5.727102 6.337116 0.985311 0.000000 2.829081 1.931203 3.235420 3.463836 2.941838 2.957622 3.508734 2.924771 3.632693 4.340100 4.311855 4.989665 0.969680 1.537343 0.000000 2.531418 3.105853 1.516020 4.449985 6.340199 6.192824 3.831292 2.884418 7.268294 4.508291 4.536538 5.361532 4.240498 5.040991 4.247921 0.000000 2.897587 3.473436 2.028040 3.785788 6.477991 6.186350 3.440418 2.909078 7.396404 4.124590 3.753971 4.518942 4.533218 5.299537 4.338444 1.000342 0.000000 3.214228 3.575009 2.204499 4.702604 6.843391 6.767723 4.649757 3.684829 7.737887 5.389979 4.713463 5.601848 4.494853 5.387408 4.493048 0.961132 1.591749 0.000000 3.708654 4.238258 3.174411 2.975971 6.651126 6.133732 2.957338 3.245367 7.521045 3.549440 2.771604 3.291680 5.141424 5.769061 4.696085 2.628035 1.650131 3.178037 0.000000 4.165508 4.486237 3.685987 2.184208 6.673435 6.128036 3.259720 3.691692 7.482768 3.947518 1.820038 2.376960 5.131004 5.772765 4.529503 3.194078 2.250024 3.558689 0.980375 0.000000 3.307756 3.871300 3.030034 2.945664 5.981816 5.399664 2.054747 2.630320 6.848957 2.588666 2.995382 3.402015 4.809133 5.301721 4.385052 2.946909 2.122523 3.670782 0.970473 1.532795 0.000000 3.439395 3.397338 3.904684 2.727714 3.730123 2.930973 1.479495 2.580296 4.427551 2.030269 3.499818 3.690843 3.641185 3.663759 3.069457 4.736526 4.289049 5.393455 3.619561 3.510051 2.849441 0.000000 4.666282 4.708170 4.975337 2.644727 4.926605 4.047173 2.370672 3.758101 5.502685 2.643934 3.199655 3.021662 4.921692 4.972145 4.229567 5.525833 4.871730 6.156957 3.758664 3.470356 3.054169 1.384115 0.000000 3.241206 2.901573 3.528471 1.906719 3.738431 3.189455 2.328630 2.712124 4.429688 3.178375 2.827891 3.294649 2.809133 3.101991 2.003152 4.251602 3.884819 4.695515 3.508621 3.185713 3.052809 1.437866 2.304758 0.000000 3.930218 3.708899 4.658099 3.920327 2.745684 1.804674 2.375429 3.177080 3.299373 2.566859 4.778338 4.918126 3.676186 3.316882 3.278361 5.760158 5.473079 6.424460 4.981663 4.917069 4.169385 1.417165 2.304653 2.319861 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1395,2.1414,-.6996;-.7454,2.07,.146;.8164,2.4126,-.4372;1.383,-1.4354,1.5614;-3.6943,.5327,.1747;-3.2181,-.249,-.1567;.0876,-.324,-1.4055;-.0816,1.1954,-1.0703;-4.5482,.2279,.4938;-.1255,-.5988,-2.3037;2.3357,-1.607,1.6255;2.4254,-2.5506,1.4554;-1.5724,1.7345,1.325;-2.4659,1.4548,1.018;-1.166,.909,1.6308;2.3048,2.5524,-.1851;2.6765,1.626,-.2515;2.6839,2.9778,.5889;2.8973,.0179,-.5484;2.8889,-.5583,.2447;2.1087,-.2608,-1.0406;-.4832,-1.2694,-.421;.1192,-2.5132,-.4966;-.2316,-.692,.8716;-1.8842,-1.379,-.6045; 0.7759390 0.5797253 0.4203633 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577746648 -860.027577747 1 8.574146114928e+02 -3.668013407129e+03 1.136598256608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.48D+00 2.14D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.44D-02 1.53D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-04 1.07D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.75D-07 4.24D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.74D-10 1.33D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.07D-13 4.18D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.98D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.480 0.715 76.169 -0.097 1.074 68.051 91.592 0.085 89.849 0.701 2.393 85.101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3800.700S Tue Apr 25 04:31:41 2023 -24.66326 -24.65368 -24.64103 -19.19705 -19.15599 -19.15342 -19.15276 -19.15132 -19.13844 -19.12740 -6.86942 -1.21001 -1.16992 -1.16056 -1.10453 -1.05165 -1.04315 -1.03602 -1.03423 -1.03020 -1.01180 -0.60718 -0.59837 -0.59474 -0.57315 -0.56850 -0.56239 -0.55062 -0.53923 -0.53171 -0.51389 -0.50726 -0.46751 -0.44993 -0.44005 -0.43554 -0.42730 -0.42488 -0.41189 -0.40757 -0.40580 -0.39848 -0.38883 -0.37891 -0.37625 -0.35481 -0.35362 -0.34677 -0.34497 -0.33042 -0.32453 -0.02165 0.00444 0.00953 0.01797 0.04560 0.05684 0.07834 0.08351 0.08789 0.09517 0.10475 0.11903 0.12405 0.12723 0.13321 0.13769 0.14396 0.15423 0.16063 0.16661 0.17057 0.17200 0.18695 0.18815 0.19386 0.20345 0.20502 0.20872 0.21699 0.21912 0.23047 0.24013 0.24253 0.24877 0.25696 0.25927 0.26719 0.27116 0.27688 0.27834 0.28826 0.29077 0.29256 0.30463 0.30778 0.31291 0.32518 0.33694 0.34325 0.34995 0.36362 0.37026 0.38594 0.39397 0.39684 0.43913 0.45258 0.46400 0.46523 0.47449 0.48734 0.49225 0.49731 0.50846 0.52107 0.52406 0.53754 0.54713 0.56064 0.56556 0.57681 0.58884 0.59759 0.60721 0.61275 0.62513 0.63496 0.64982 0.68338 0.77171 0.91120 0.92259 0.93286 0.94815 0.95258 0.96669 0.97124 0.98124 0.98991 0.99321 1.00164 1.00952 1.01256 1.03142 1.04099 1.05566 1.06677 1.07544 1.08783 1.10458 1.11041 1.13047 1.17678 1.20183 1.21817 1.23108 1.24605 1.25963 1.27667 1.28837 1.31079 1.32195 1.33166 1.34527 1.35613 1.36169 1.37402 1.38467 1.39098 1.39638 1.40273 1.40772 1.41898 1.42464 1.44228 1.46079 1.46805 1.47796 1.48302 1.50294 1.51140 1.52022 1.55241 1.57700 1.58335 1.58758 1.61637 1.62330 1.65733 1.68042 1.68782 1.69660 1.72057 1.72969 1.75474 1.78029 1.81412 1.83748 1.86418 1.92676 1.98271 2.00546 2.01224 2.02527 2.04228 2.08244 2.11200 2.12545 2.13985 2.20477 2.22410 2.24269 2.26027 2.27039 2.30089 2.32188 2.34199 2.38324 2.39962 2.43665 2.46129 2.48034 2.55009 2.60667 2.62526 2.66005 2.66627 2.67839 2.70202 2.72595 2.75253 2.77420 2.80915 2.85742 3.06953 3.08319 3.08733 3.10638 3.11939 3.12297 3.13373 3.13839 3.15443 3.15948 3.17700 3.19335 3.19729 3.27463 3.27950 3.29365 3.30591 3.31573 3.33290 3.35570 3.48388 3.51095 3.66143 3.66435 3.69598 3.70081 3.72357 3.77785 3.79600 3.80576 3.81470 3.82510 3.83341 3.83679 3.85608 3.87094 3.87695 3.88450 3.89065 3.90044 3.91587 3.93188 3.95395 3.96821 4.08274 4.22477 4.24570 4.35779 4.64924 4.65481 4.93593 4.94651 4.98073 5.00283 5.00724 5.06998 5.14058 5.27559 5.31359 5.36619 5.37071 5.39007 5.43681 5.53789 5.59488 5.61231 5.64078 5.64691 5.68846 5.71266 5.75064 6.32657 6.34342 6.35568 6.40196 6.42640 6.46424 6.57822 6.59874 6.66958 14.54665 49.84135 49.85891 49.86924 49.88670 49.91517 49.92306 49.94847 66.82366 66.83686 66.85365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678226 0.502314 0.507739 0.284584 -0.624650 0.303447 -0.809149 0.428869 0.292771 0.300617 -0.579805 0.263853 -0.624537 0.388423 0.287761 -0.698976 0.416972 0.291115 -0.659591 0.402150 0.301702 0.873955 -0.336461 -0.440729 -0.394149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.760695 -0.028431 -0.508532 -0.031368 0.051648 0.009111 0.044261 0.873955 -0.336461 -0.440729 -0.394149 0.00000 -5.74000905e-01 4.62461596e-01 2.16065945e-01 8.14800343e+01 7.14545349e-01 7.61685210e+01 -9.68095088e-02 1.07417854e+00 6.80511853e+01 -4.6354 -0.0010 -0.0008 -0.0006 2.6523 4.6199 30.8506 39.2501 45.6727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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-0.000008175 -0.000013921 0.000009410 0.000013193 0.000001690 -0.000011797 -0.000008600 0.000017241 0.000011883 -0.000010582 -0.000007982 -0.000009893 0.000000662 0.000005939 0.000010352 -0.000001455 0.000002280 -0.000010997 -0.000009052 0.000001675 -0.000002603 0.000005758 -0.000007752 0.000008125 -0.000005342 -0.000008477 -0.000007094 0.000012246 0.000002672 -0.000001561 -0.000001917 0.000004780 -0.000007489 -0.000021096 0.000003846 -0.000003298 0.000005451 0.000001153 -0.000000621 0.000007425 0.000006892 -0.000000612 0.000001854 0.000000566 0.000003558 0.000005100 -0.000004296 0.000004611 0.000001714 0.000005955 -0.000011170 0.000027712 -0.000002911 -0.000008725 -0.000014641 -0.000010401 0.000006795 -0.000010929 0.000003938 -0.000009402 -0.000003219 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7446,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7447,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #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 7H2O-BF3/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 813.9992187845 25 25 25 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) -0.0262575027 0.000000 1.042790 0.000000 1.027696 1.702078 0.000000 4.497085 4.338366 4.372957 0.000000 3.998677 3.325662 4.924998 5.619236 0.000000 3.935335 3.403464 4.841538 5.052694 0.973540 0.000000 2.574510 2.971953 2.992945 3.422867 4.187399 3.534528 0.000000 1.017750 1.638676 1.639793 3.998985 3.878315 3.571935 1.565051 0.000000 4.952050 4.239744 5.866806 6.251901 0.961162 1.555596 5.040144 4.830469 0.000000 3.175242 3.675331 3.665999 4.232523 4.489942 3.781008 0.963125 2.177654 5.298105 0.000000 5.058040 5.020265 4.766635 0.970155 6.560854 5.988775 3.985908 4.578679 7.213649 4.744740 0.000000 5.765184 5.754839 5.550134 1.530137 6.971189 6.304346 4.313682 5.166829 7.568082 4.944389 0.962914 0.000000 2.513504 1.478601 3.044944 4.340349 2.696289 2.972902 3.801130 2.872389 3.437494 4.550272 5.150687 5.861818 0.000000 2.972155 2.024517 3.716010 4.843853 1.752243 2.201994 3.944353 3.180140 2.473095 4.552832 5.727102 6.337116 0.985311 0.000000 2.829081 1.931203 3.235420 3.463836 2.941838 2.957622 3.508734 2.924771 3.632693 4.340100 4.311855 4.989665 0.969680 1.537343 0.000000 2.531418 3.105853 1.516020 4.449985 6.340199 6.192824 3.831292 2.884418 7.268294 4.508291 4.536538 5.361532 4.240498 5.040991 4.247921 0.000000 2.897587 3.473436 2.028040 3.785788 6.477991 6.186350 3.440418 2.909078 7.396404 4.124590 3.753971 4.518942 4.533218 5.299537 4.338444 1.000342 0.000000 3.214228 3.575009 2.204499 4.702604 6.843391 6.767723 4.649757 3.684829 7.737887 5.389979 4.713463 5.601848 4.494853 5.387408 4.493048 0.961132 1.591749 0.000000 3.708654 4.238258 3.174411 2.975971 6.651126 6.133732 2.957338 3.245367 7.521045 3.549440 2.771604 3.291680 5.141424 5.769061 4.696085 2.628035 1.650131 3.178037 0.000000 4.165508 4.486237 3.685987 2.184208 6.673435 6.128036 3.259720 3.691692 7.482768 3.947518 1.820038 2.376960 5.131004 5.772765 4.529503 3.194078 2.250024 3.558689 0.980375 0.000000 3.307756 3.871300 3.030034 2.945664 5.981816 5.399664 2.054747 2.630320 6.848957 2.588666 2.995382 3.402015 4.809133 5.301721 4.385052 2.946909 2.122523 3.670782 0.970473 1.532795 0.000000 3.439395 3.397338 3.904684 2.727714 3.730123 2.930973 1.479495 2.580296 4.427551 2.030269 3.499818 3.690843 3.641185 3.663759 3.069457 4.736526 4.289049 5.393455 3.619561 3.510051 2.849441 0.000000 4.666282 4.708170 4.975337 2.644727 4.926605 4.047173 2.370672 3.758101 5.502685 2.643934 3.199655 3.021662 4.921692 4.972145 4.229567 5.525833 4.871730 6.156957 3.758664 3.470356 3.054169 1.384115 0.000000 3.241206 2.901573 3.528471 1.906719 3.738431 3.189455 2.328630 2.712124 4.429688 3.178375 2.827891 3.294649 2.809133 3.101991 2.003152 4.251602 3.884819 4.695515 3.508621 3.185713 3.052809 1.437866 2.304758 0.000000 3.930218 3.708899 4.658099 3.920327 2.745684 1.804674 2.375429 3.177080 3.299373 2.566859 4.778338 4.918126 3.676186 3.316882 3.278361 5.760158 5.473079 6.424460 4.981663 4.917069 4.169385 1.417165 2.304653 2.319861 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1395,2.1414,-.6996;-.7454,2.07,.146;.8164,2.4126,-.4372;1.383,-1.4354,1.5614;-3.6943,.5327,.1747;-3.2181,-.249,-.1567;.0876,-.324,-1.4055;-.0816,1.1954,-1.0703;-4.5482,.2279,.4938;-.1255,-.5988,-2.3037;2.3357,-1.607,1.6255;2.4254,-2.5506,1.4554;-1.5724,1.7345,1.325;-2.4659,1.4548,1.018;-1.166,.909,1.6308;2.3048,2.5524,-.1851;2.6765,1.626,-.2515;2.6839,2.9778,.5889;2.8973,.0179,-.5484;2.8889,-.5583,.2447;2.1087,-.2608,-1.0406;-.4832,-1.2694,-.421;.1192,-2.5132,-.4966;-.2316,-.692,.8716;-1.8842,-1.379,-.6045; 0.7759390 0.5797253 0.4203633 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577746636 -860.027577747 1 8.574146156224e+02 -3.668013410101e+03 1.136598255450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT60.700S Tue Apr 25 04:31:49 2023 -24.66326 -24.65368 -24.64103 -19.19705 -19.15599 -19.15342 -19.15276 -19.15132 -19.13844 -19.12740 -6.86942 -1.21001 -1.16992 -1.16056 -1.10453 -1.05165 -1.04315 -1.03602 -1.03423 -1.03020 -1.01180 -0.60718 -0.59837 -0.59474 -0.57315 -0.56850 -0.56239 -0.55062 -0.53923 -0.53171 -0.51389 -0.50726 -0.46751 -0.44993 -0.44005 -0.43554 -0.42730 -0.42488 -0.41189 -0.40757 -0.40580 -0.39848 -0.38883 -0.37891 -0.37625 -0.35481 -0.35362 -0.34677 -0.34497 -0.33042 -0.32453 -0.02165 0.00444 0.00953 0.01797 0.04560 0.05684 0.07834 0.08351 0.08789 0.09517 0.10475 0.11903 0.12405 0.12723 0.13321 0.13769 0.14396 0.15423 0.16063 0.16661 0.17057 0.17200 0.18695 0.18815 0.19386 0.20345 0.20502 0.20872 0.21699 0.21912 0.23047 0.24013 0.24253 0.24877 0.25696 0.25927 0.26719 0.27116 0.27688 0.27834 0.28826 0.29077 0.29256 0.30463 0.30778 0.31291 0.32518 0.33694 0.34325 0.34995 0.36362 0.37026 0.38594 0.39397 0.39684 0.43913 0.45258 0.46400 0.46523 0.47449 0.48734 0.49225 0.49731 0.50846 0.52107 0.52406 0.53754 0.54713 0.56064 0.56556 0.57681 0.58884 0.59759 0.60721 0.61275 0.62513 0.63496 0.64982 0.68338 0.77171 0.91120 0.92259 0.93286 0.94815 0.95258 0.96669 0.97124 0.98124 0.98991 0.99321 1.00164 1.00952 1.01256 1.03142 1.04099 1.05566 1.06677 1.07544 1.08783 1.10458 1.11041 1.13047 1.17678 1.20183 1.21817 1.23108 1.24605 1.25963 1.27667 1.28837 1.31079 1.32195 1.33166 1.34527 1.35613 1.36169 1.37402 1.38467 1.39098 1.39638 1.40273 1.40772 1.41898 1.42464 1.44228 1.46079 1.46805 1.47796 1.48302 1.50294 1.51140 1.52022 1.55241 1.57700 1.58335 1.58758 1.61637 1.62330 1.65733 1.68042 1.68782 1.69660 1.72057 1.72969 1.75474 1.78029 1.81412 1.83748 1.86418 1.92676 1.98271 2.00546 2.01224 2.02527 2.04228 2.08244 2.11200 2.12545 2.13985 2.20477 2.22410 2.24269 2.26027 2.27039 2.30089 2.32188 2.34199 2.38324 2.39962 2.43665 2.46129 2.48034 2.55009 2.60667 2.62526 2.66005 2.66627 2.67839 2.70202 2.72595 2.75253 2.77420 2.80915 2.85742 3.06953 3.08319 3.08733 3.10638 3.11939 3.12297 3.13373 3.13839 3.15443 3.15948 3.17700 3.19335 3.19729 3.27463 3.27950 3.29365 3.30591 3.31573 3.33290 3.35570 3.48388 3.51095 3.66143 3.66435 3.69598 3.70081 3.72357 3.77785 3.79600 3.80576 3.81470 3.82510 3.83341 3.83679 3.85608 3.87094 3.87695 3.88450 3.89065 3.90044 3.91587 3.93188 3.95395 3.96821 4.08274 4.22477 4.24570 4.35779 4.64924 4.65481 4.93593 4.94651 4.98073 5.00283 5.00724 5.06998 5.14058 5.27559 5.31359 5.36619 5.37071 5.39007 5.43681 5.53789 5.59488 5.61231 5.64078 5.64691 5.68846 5.71266 5.75064 6.32657 6.34342 6.35568 6.40196 6.42640 6.46424 6.57822 6.59874 6.66958 14.54665 49.84135 49.85891 49.86924 49.88670 49.91517 49.92306 49.94847 66.82366 66.83686 66.85365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678226 0.502314 0.507739 0.284584 -0.624650 0.303447 -0.809148 0.428869 0.292772 0.300616 -0.579805 0.263853 -0.624537 0.388423 0.287761 -0.698976 0.416972 0.291115 -0.659591 0.402150 0.301702 0.873956 -0.336461 -0.440729 -0.394149 0.00000 -1.4590 1.1755 0.5492 1.9524 -62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354 3.6241 -4.1330 0.5090 2.9264 0.6601 1.8354 -86.0006 -2.5400 -23.5395 32.8286 -7.6022 30.9882 -8.6353 -9.4689 22.9528 11.7922 -1342.8454 -1058.2682 -382.7280 57.8286 -32.3565 -1.8769 -1.3307 -13.0894 16.9712 -404.2417 -369.3684 -254.8784 32.4099 59.2582 20.6571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0275777 RMSD=2.413e-09 Dipole=-0.1279541,0.4300127,0.6234974 Quadrupole=3.1081258,-3.2155697,0.1074439,-1.9180616,-0.6637561,-1.0647126 PG=C01 [X(B1F3H14O7)] 0 0.9357175337 2.0330485618 0.2681143451 0 0.6090295934 1.7271498138 1.2099802611 0 1.8975257322 1.713486935 0.0979271036 0 0.5237398638 -2.436803904 -0.0047765077 0 -2.5835783582 1.7243173079 2.1412554689 0 -2.7446498904 1.1667809406 1.3595974791 0 -0.490139743 0.5668290894 -1.2956104317 0 0.343689626 1.5389158213 -0.396077097 0 -3.3569147983 1.6466465202 2.7067198545 0 -1.0162382033 0.9651152456 -1.9971785029 0 1.179328565 -2.9618768873 -0.4902686572 0 0.6579348941 -3.5815311892 -1.0112107126 0 0.0290669194 1.1230689042 2.4285823789 0 -0.8989956843 1.4382794261 2.5294815638 0 -0.0709867072 0.1944225266 2.1680347254 0 3.1947067911 1.1012404251 -0.3927777562 0 2.9260308171 0.3267346582 -0.9660480981 0 3.9109795268 0.8198542167 0.1830266672 0 2.088817187 -0.7513789433 -1.8932361295 0 1.919881003 -1.6208842529 -1.4730508703 0 1.2020609487 -0.3691593291 -1.9901387844 0 -1.2714905272 -0.465007251 -0.5788740812 0 -1.5487846014 -1.5522703924 -1.3892699575 0 -0.4505773223 -0.8855183579 0.5241805154 0 -2.4677154918 0.0962442113 -0.0666240917 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7447,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #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 7H2O-BF3/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 813.9992187845 25 25 25 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) -0.0262575027 0.000000 1.042790 0.000000 1.027696 1.702078 0.000000 4.497085 4.338366 4.372957 0.000000 3.998677 3.325662 4.924998 5.619236 0.000000 3.935335 3.403464 4.841538 5.052694 0.973540 0.000000 2.574510 2.971953 2.992945 3.422867 4.187399 3.534528 0.000000 1.017750 1.638676 1.639793 3.998985 3.878315 3.571935 1.565051 0.000000 4.952050 4.239744 5.866806 6.251901 0.961162 1.555596 5.040144 4.830469 0.000000 3.175242 3.675331 3.665999 4.232523 4.489942 3.781008 0.963125 2.177654 5.298105 0.000000 5.058040 5.020265 4.766635 0.970155 6.560854 5.988775 3.985908 4.578679 7.213649 4.744740 0.000000 5.765184 5.754839 5.550134 1.530137 6.971189 6.304346 4.313682 5.166829 7.568082 4.944389 0.962914 0.000000 2.513504 1.478601 3.044944 4.340349 2.696289 2.972902 3.801130 2.872389 3.437494 4.550272 5.150687 5.861818 0.000000 2.972155 2.024517 3.716010 4.843853 1.752243 2.201994 3.944353 3.180140 2.473095 4.552832 5.727102 6.337116 0.985311 0.000000 2.829081 1.931203 3.235420 3.463836 2.941838 2.957622 3.508734 2.924771 3.632693 4.340100 4.311855 4.989665 0.969680 1.537343 0.000000 2.531418 3.105853 1.516020 4.449985 6.340199 6.192824 3.831292 2.884418 7.268294 4.508291 4.536538 5.361532 4.240498 5.040991 4.247921 0.000000 2.897587 3.473436 2.028040 3.785788 6.477991 6.186350 3.440418 2.909078 7.396404 4.124590 3.753971 4.518942 4.533218 5.299537 4.338444 1.000342 0.000000 3.214228 3.575009 2.204499 4.702604 6.843391 6.767723 4.649757 3.684829 7.737887 5.389979 4.713463 5.601848 4.494853 5.387408 4.493048 0.961132 1.591749 0.000000 3.708654 4.238258 3.174411 2.975971 6.651126 6.133732 2.957338 3.245367 7.521045 3.549440 2.771604 3.291680 5.141424 5.769061 4.696085 2.628035 1.650131 3.178037 0.000000 4.165508 4.486237 3.685987 2.184208 6.673435 6.128036 3.259720 3.691692 7.482768 3.947518 1.820038 2.376960 5.131004 5.772765 4.529503 3.194078 2.250024 3.558689 0.980375 0.000000 3.307756 3.871300 3.030034 2.945664 5.981816 5.399664 2.054747 2.630320 6.848957 2.588666 2.995382 3.402015 4.809133 5.301721 4.385052 2.946909 2.122523 3.670782 0.970473 1.532795 0.000000 3.439395 3.397338 3.904684 2.727714 3.730123 2.930973 1.479495 2.580296 4.427551 2.030269 3.499818 3.690843 3.641185 3.663759 3.069457 4.736526 4.289049 5.393455 3.619561 3.510051 2.849441 0.000000 4.666282 4.708170 4.975337 2.644727 4.926605 4.047173 2.370672 3.758101 5.502685 2.643934 3.199655 3.021662 4.921692 4.972145 4.229567 5.525833 4.871730 6.156957 3.758664 3.470356 3.054169 1.384115 0.000000 3.241206 2.901573 3.528471 1.906719 3.738431 3.189455 2.328630 2.712124 4.429688 3.178375 2.827891 3.294649 2.809133 3.101991 2.003152 4.251602 3.884819 4.695515 3.508621 3.185713 3.052809 1.437866 2.304758 0.000000 3.930218 3.708899 4.658099 3.920327 2.745684 1.804674 2.375429 3.177080 3.299373 2.566859 4.778338 4.918126 3.676186 3.316882 3.278361 5.760158 5.473079 6.424460 4.981663 4.917069 4.169385 1.417165 2.304653 2.319861 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1395,2.1414,-.6996;-.7454,2.07,.146;.8164,2.4126,-.4372;1.383,-1.4354,1.5614;-3.6943,.5327,.1747;-3.2181,-.249,-.1567;.0876,-.324,-1.4055;-.0816,1.1954,-1.0703;-4.5482,.2279,.4938;-.1255,-.5988,-2.3037;2.3357,-1.607,1.6255;2.4254,-2.5506,1.4554;-1.5724,1.7345,1.325;-2.4659,1.4548,1.018;-1.166,.909,1.6308;2.3048,2.5524,-.1851;2.6765,1.626,-.2515;2.6839,2.9778,.5889;2.8973,.0179,-.5484;2.8889,-.5583,.2447;2.1087,-.2608,-1.0406;-.4832,-1.2694,-.421;.1192,-2.5132,-.4966;-.2316,-.692,.8716;-1.8842,-1.379,-.6045; 0.7759390 0.5797253 0.4203633 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577746636 -860.027577747 1 8.574146156224e+02 -3.668013410101e+03 1.136598255450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.4588 166.22 0.0282 0.000 51 52 0.68293 51 53 0.15552 -859.753470127 2 Singlet-A 7.6220 162.67 0.0398 0.000 50 52 0.65279 50 53 0.17309 50 54 0.13426 50 55 -0.12234 3 Singlet-A 7.8619 157.70 0.0227 0.000 48 52 0.56927 48 54 -0.14338 49 52 0.36178 4 Singlet-A 7.9330 156.29 0.0341 0.000 48 52 -0.33872 48 53 0.12338 49 52 0.50705 49 53 -0.31329 5 Singlet-A 8.1991 151.22 0.0621 0.000 46 52 -0.27622 46 53 -0.11556 46 55 -0.11721 47 52 0.53301 47 55 0.14557 51 54 0.15310 51 55 0.16473 6 Singlet-A 8.2487 150.31 0.0294 0.000 46 52 0.57658 47 52 0.35053 7 Singlet-A 8.2940 149.49 0.0199 0.000 50 52 0.19475 50 53 -0.25872 50 54 -0.22002 50 55 0.24609 51 52 -0.11707 51 53 0.39515 51 54 0.25588 51 55 -0.13212 8 Singlet-A 8.3477 148.52 0.0164 0.000 46 52 0.10427 47 52 -0.13042 50 52 -0.17433 50 53 0.31274 50 54 0.25764 50 55 -0.18969 51 53 0.36814 51 54 0.26140 51 55 0.12931 9 Singlet-A 8.4460 146.80 0.0001 0.000 51 53 -0.39581 51 54 0.55783 10 Singlet-A 8.5605 144.83 0.0054 0.000 46 52 0.13098 47 52 -0.12683 50 53 -0.14316 50 55 0.11468 51 55 0.63588 11 Singlet-A 8.5836 144.44 0.0139 0.000 48 52 -0.15489 48 53 -0.20425 49 52 0.31348 49 53 0.52855 49 54 -0.13106 49 56 -0.10571 49 57 -0.10179 12 Singlet-A 8.6290 143.68 0.0017 0.000 50 53 -0.48108 50 54 0.49422 50 55 -0.11250 13 Singlet-A 8.7212 142.16 0.0080 0.000 48 54 -0.11526 50 53 0.19464 50 54 0.32073 50 55 0.56177 14 Singlet-A 8.7514 141.67 0.0274 0.000 45 52 0.66554 45 54 -0.10355 48 54 0.13029 15 Singlet-A 8.7954 140.96 0.0063 0.000 45 52 -0.14668 48 52 0.14438 48 53 -0.14354 48 54 0.56477 49 54 0.28087 50 55 0.10133 16 Singlet-A 8.8814 139.60 0.0021 0.000 44 52 0.47031 48 53 0.45410 48 54 0.11090 49 53 0.16507 17 Singlet-A 8.8929 139.42 0.0043 0.000 44 52 0.49625 48 53 -0.42058 49 53 -0.19644 18 Singlet-A 8.9543 138.46 0.0163 0.000 46 52 0.16665 46 53 -0.17737 46 54 -0.19799 46 55 -0.23017 46 56 -0.11387 47 52 -0.16924 47 53 0.32172 47 54 0.23267 47 55 0.29019 47 56 0.12906 51 55 -0.11548 19 Singlet-A 9.0308 137.29 0.0061 0.000 46 53 0.49228 47 52 0.10099 47 53 0.42738 47 54 -0.15134 20 Singlet-A 9.0663 136.75 0.0028 0.000 48 54 -0.30987 49 53 0.12548 49 54 0.60446 PT2915.500S Tue Apr 25 04:37:55 2023 -24.66326 -24.65368 -24.64103 -19.19705 -19.15599 -19.15342 -19.15276 -19.15132 -19.13844 -19.12740 -6.86942 -1.21001 -1.16992 -1.16056 -1.10453 -1.05165 -1.04315 -1.03602 -1.03423 -1.03020 -1.01180 -0.60718 -0.59837 -0.59474 -0.57315 -0.56850 -0.56239 -0.55062 -0.53923 -0.53171 -0.51389 -0.50726 -0.46751 -0.44993 -0.44005 -0.43554 -0.42730 -0.42488 -0.41189 -0.40757 -0.40580 -0.39848 -0.38883 -0.37891 -0.37625 -0.35481 -0.35362 -0.34677 -0.34497 -0.33042 -0.32453 -0.02165 0.00444 0.00953 0.01797 0.04560 0.05684 0.07834 0.08351 0.08789 0.09517 0.10475 0.11903 0.12405 0.12723 0.13321 0.13769 0.14396 0.15423 0.16063 0.16661 0.17057 0.17200 0.18695 0.18815 0.19386 0.20345 0.20502 0.20872 0.21699 0.21912 0.23047 0.24013 0.24253 0.24877 0.25696 0.25927 0.26719 0.27116 0.27688 0.27834 0.28826 0.29077 0.29256 0.30463 0.30778 0.31291 0.32518 0.33694 0.34325 0.34995 0.36362 0.37026 0.38594 0.39397 0.39684 0.43913 0.45258 0.46400 0.46523 0.47449 0.48734 0.49225 0.49731 0.50846 0.52107 0.52406 0.53754 0.54713 0.56064 0.56556 0.57681 0.58884 0.59759 0.60721 0.61275 0.62513 0.63496 0.64982 0.68338 0.77171 0.91120 0.92259 0.93286 0.94815 0.95258 0.96669 0.97124 0.98124 0.98991 0.99321 1.00164 1.00952 1.01256 1.03142 1.04099 1.05566 1.06677 1.07544 1.08783 1.10458 1.11041 1.13047 1.17678 1.20183 1.21817 1.23108 1.24605 1.25963 1.27667 1.28837 1.31079 1.32195 1.33166 1.34527 1.35613 1.36169 1.37402 1.38467 1.39098 1.39638 1.40273 1.40772 1.41898 1.42464 1.44228 1.46079 1.46805 1.47796 1.48302 1.50294 1.51140 1.52022 1.55241 1.57700 1.58335 1.58758 1.61637 1.62330 1.65733 1.68042 1.68782 1.69660 1.72057 1.72969 1.75474 1.78029 1.81412 1.83748 1.86418 1.92676 1.98271 2.00546 2.01224 2.02527 2.04228 2.08244 2.11200 2.12545 2.13985 2.20477 2.22410 2.24269 2.26027 2.27039 2.30089 2.32188 2.34199 2.38324 2.39962 2.43665 2.46129 2.48034 2.55009 2.60667 2.62526 2.66005 2.66627 2.67839 2.70202 2.72595 2.75253 2.77420 2.80915 2.85742 3.06953 3.08319 3.08733 3.10638 3.11939 3.12297 3.13373 3.13839 3.15443 3.15948 3.17700 3.19335 3.19729 3.27463 3.27950 3.29365 3.30591 3.31573 3.33290 3.35570 3.48388 3.51095 3.66143 3.66435 3.69598 3.70081 3.72357 3.77785 3.79600 3.80576 3.81470 3.82510 3.83341 3.83679 3.85608 3.87094 3.87695 3.88450 3.89065 3.90044 3.91587 3.93188 3.95395 3.96821 4.08274 4.22477 4.24570 4.35779 4.64924 4.65481 4.93593 4.94651 4.98073 5.00283 5.00724 5.06998 5.14058 5.27559 5.31359 5.36619 5.37071 5.39007 5.43681 5.53789 5.59488 5.61231 5.64078 5.64691 5.68846 5.71266 5.75064 6.32657 6.34342 6.35568 6.40196 6.42640 6.46424 6.57822 6.59874 6.66958 14.54665 49.84135 49.85891 49.86924 49.88670 49.91517 49.92306 49.94847 66.82366 66.83686 66.85365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678226 0.502314 0.507739 0.284584 -0.624650 0.303447 -0.809148 0.428869 0.292772 0.300616 -0.579805 0.263853 -0.624537 0.388423 0.287761 -0.698976 0.416972 0.291115 -0.659591 0.402150 0.301702 0.873956 -0.336461 -0.440729 -0.394149 -0.00000 -1.4590 1.1755 0.5492 1.9524 -62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354 3.6241 -4.1330 0.5090 2.9264 0.6601 1.8354 -86.0006 -2.5400 -23.5395 32.8286 -7.6022 30.9882 -8.6353 -9.4689 22.9528 11.7922 -1342.8454 -1058.2682 -382.7280 57.8286 -32.3565 -1.8769 -1.3307 -13.0894 16.9712 -404.2417 -369.3684 -254.8784 32.4099 59.2582 20.6571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0275777 RMSD=2.414e-09 PG=C01 [X(B1F3H14O7)] 0 0.9357175337 2.0330485618 0.2681143451 0 0.6090295934 1.7271498138 1.2099802611 0 1.8975257322 1.713486935 0.0979271036 0 0.5237398638 -2.436803904 -0.0047765077 0 -2.5835783582 1.7243173079 2.1412554689 0 -2.7446498904 1.1667809406 1.3595974791 0 -0.490139743 0.5668290894 -1.2956104317 0 0.343689626 1.5389158213 -0.396077097 0 -3.3569147983 1.6466465202 2.7067198545 0 -1.0162382033 0.9651152456 -1.9971785029 0 1.179328565 -2.9618768873 -0.4902686572 0 0.6579348941 -3.5815311892 -1.0112107126 0 0.0290669194 1.1230689042 2.4285823789 0 -0.8989956843 1.4382794261 2.5294815638 0 -0.0709867072 0.1944225266 2.1680347254 0 3.1947067911 1.1012404251 -0.3927777562 0 2.9260308171 0.3267346582 -0.9660480981 0 3.9109795268 0.8198542167 0.1830266672 0 2.088817187 -0.7513789433 -1.8932361295 0 1.919881003 -1.6208842529 -1.4730508703 0 1.2020609487 -0.3691593291 -1.9901387844 0 -1.2714905272 -0.465007251 -0.5788740812 0 -1.5487846014 -1.5522703924 -1.3892699575 0 -0.4505773223 -0.8855183579 0.5241805154 0 -2.4677154918 0.0962442113 -0.0666240917 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9357,2.033,.2681;.609,1.7271,1.21;1.8975,1.7135,.0979;.5237,-2.4368,-.0048;-2.5836,1.7243,2.1413;-2.7447,1.1668,1.3596;-.4901,.5668,-1.2956;.3437,1.5389,-.3961;-3.3569,1.6466,2.7067;-1.0162,.9651,-1.9972;1.1793,-2.9619,-.4903;.6579,-3.5815,-1.0112;.0291,1.1231,2.4286;-.899,1.4383,2.5295;-.071,.1944,2.168;3.1947,1.1012,-.3928;2.926,.3267,-.966;3.911,.8199,.183;2.0888,-.7514,-1.8932;1.9199,-1.6209,-1.4731;1.2021,-.3692,-1.9901;-1.2715,-.465,-.5789;-1.5488,-1.5523,-1.3893;-.4506,-.8855,.5242;-2.4677,.0962,-.0666; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #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 7H2O-BF3/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 621 A 555 A 555 792 621 51 51 813.9992187845 25 25 25 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) -0.0262575027 0.000000 1.042790 0.000000 1.027696 1.702078 0.000000 4.497085 4.338366 4.372957 0.000000 3.998677 3.325662 4.924998 5.619236 0.000000 3.935335 3.403464 4.841538 5.052694 0.973540 0.000000 2.574510 2.971953 2.992945 3.422867 4.187399 3.534528 0.000000 1.017750 1.638676 1.639793 3.998985 3.878315 3.571935 1.565051 0.000000 4.952050 4.239744 5.866806 6.251901 0.961162 1.555596 5.040144 4.830469 0.000000 3.175242 3.675331 3.665999 4.232523 4.489942 3.781008 0.963125 2.177654 5.298105 0.000000 5.058040 5.020265 4.766635 0.970155 6.560854 5.988775 3.985908 4.578679 7.213649 4.744740 0.000000 5.765184 5.754839 5.550134 1.530137 6.971189 6.304346 4.313682 5.166829 7.568082 4.944389 0.962914 0.000000 2.513504 1.478601 3.044944 4.340349 2.696289 2.972902 3.801130 2.872389 3.437494 4.550272 5.150687 5.861818 0.000000 2.972155 2.024517 3.716010 4.843853 1.752243 2.201994 3.944353 3.180140 2.473095 4.552832 5.727102 6.337116 0.985311 0.000000 2.829081 1.931203 3.235420 3.463836 2.941838 2.957622 3.508734 2.924771 3.632693 4.340100 4.311855 4.989665 0.969680 1.537343 0.000000 2.531418 3.105853 1.516020 4.449985 6.340199 6.192824 3.831292 2.884418 7.268294 4.508291 4.536538 5.361532 4.240498 5.040991 4.247921 0.000000 2.897587 3.473436 2.028040 3.785788 6.477991 6.186350 3.440418 2.909078 7.396404 4.124590 3.753971 4.518942 4.533218 5.299537 4.338444 1.000342 0.000000 3.214228 3.575009 2.204499 4.702604 6.843391 6.767723 4.649757 3.684829 7.737887 5.389979 4.713463 5.601848 4.494853 5.387408 4.493048 0.961132 1.591749 0.000000 3.708654 4.238258 3.174411 2.975971 6.651126 6.133732 2.957338 3.245367 7.521045 3.549440 2.771604 3.291680 5.141424 5.769061 4.696085 2.628035 1.650131 3.178037 0.000000 4.165508 4.486237 3.685987 2.184208 6.673435 6.128036 3.259720 3.691692 7.482768 3.947518 1.820038 2.376960 5.131004 5.772765 4.529503 3.194078 2.250024 3.558689 0.980375 0.000000 3.307756 3.871300 3.030034 2.945664 5.981816 5.399664 2.054747 2.630320 6.848957 2.588666 2.995382 3.402015 4.809133 5.301721 4.385052 2.946909 2.122523 3.670782 0.970473 1.532795 0.000000 3.439395 3.397338 3.904684 2.727714 3.730123 2.930973 1.479495 2.580296 4.427551 2.030269 3.499818 3.690843 3.641185 3.663759 3.069457 4.736526 4.289049 5.393455 3.619561 3.510051 2.849441 0.000000 4.666282 4.708170 4.975337 2.644727 4.926605 4.047173 2.370672 3.758101 5.502685 2.643934 3.199655 3.021662 4.921692 4.972145 4.229567 5.525833 4.871730 6.156957 3.758664 3.470356 3.054169 1.384115 0.000000 3.241206 2.901573 3.528471 1.906719 3.738431 3.189455 2.328630 2.712124 4.429688 3.178375 2.827891 3.294649 2.809133 3.101991 2.003152 4.251602 3.884819 4.695515 3.508621 3.185713 3.052809 1.437866 2.304758 0.000000 3.930218 3.708899 4.658099 3.920327 2.745684 1.804674 2.375429 3.177080 3.299373 2.566859 4.778338 4.918126 3.676186 3.316882 3.278361 5.760158 5.473079 6.424460 4.981663 4.917069 4.169385 1.417165 2.304653 2.319861 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1395,2.1414,-.6996;-.7454,2.07,.146;.8164,2.4126,-.4372;1.383,-1.4354,1.5614;-3.6943,.5327,.1747;-3.2181,-.249,-.1567;.0876,-.324,-1.4055;-.0816,1.1954,-1.0703;-4.5482,.2279,.4938;-.1255,-.5988,-2.3037;2.3357,-1.607,1.6255;2.4254,-2.5506,1.4554;-1.5724,1.7345,1.325;-2.4659,1.4548,1.018;-1.166,.909,1.6308;2.3048,2.5524,-.1851;2.6765,1.626,-.2515;2.6839,2.9778,.5889;2.8973,.0179,-.5484;2.8889,-.5583,.2447;2.1087,-.2608,-1.0406;-.4832,-1.2694,-.421;.1192,-2.5132,-.4966;-.2316,-.692,.8716;-1.8842,-1.379,-.6045; 0.7759390 0.5797253 0.4203633 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= 555 RedAO= T EigKep= 4.75D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033122769752 -860.071817412080 -0.038694642328 -860.072009909637 -0.000192497557 -860.072314625052 -0.000304715414 -860.072332639896 -0.000018014844 -860.072333946990 -0.000001307094 -860.072334033403 -0.000000086413 -860.072334048173 -0.000000014770 -860.072334048250 -0.000000000077 -860.072334048366 -0.000000000116 -860.072334048 10 8.572779892628e+02 -3.668257707128e+03 1.136934422535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1364.600S Tue Apr 25 04:40:46 2023 -24.65871 -24.64998 -24.63709 -19.19537 -19.15491 -19.15269 -19.14944 -19.14861 -19.13696 -19.12636 -6.85696 -1.20397 -1.16474 -1.15517 -1.10181 -1.04895 -1.04098 -1.03258 -1.03027 -1.02710 -1.00928 -0.60450 -0.59541 -0.58935 -0.56984 -0.56632 -0.55932 -0.54739 -0.53615 -0.52781 -0.50885 -0.50233 -0.46538 -0.44794 -0.43797 -0.43310 -0.42542 -0.42291 -0.41062 -0.40588 -0.40354 -0.39611 -0.38755 -0.37605 -0.37330 -0.35452 -0.35315 -0.34467 -0.34330 -0.32948 -0.32418 -0.02088 0.00471 0.00964 0.01775 0.04519 0.05631 0.07655 0.08188 0.08689 0.09460 0.10432 0.11782 0.12279 0.12579 0.13194 0.13618 0.14101 0.15198 0.15778 0.16510 0.16629 0.17125 0.18386 0.18465 0.18928 0.19906 0.20096 0.20487 0.20971 0.21616 0.22724 0.23582 0.23645 0.24539 0.24685 0.25241 0.26287 0.26614 0.26698 0.27342 0.28214 0.28431 0.28741 0.29550 0.29793 0.30224 0.31479 0.32641 0.33455 0.33899 0.35650 0.36504 0.36988 0.37863 0.38880 0.39908 0.41786 0.43265 0.43920 0.43960 0.45532 0.45984 0.47134 0.47222 0.48434 0.48905 0.49572 0.50912 0.51431 0.51918 0.53588 0.53790 0.54083 0.54686 0.55453 0.56039 0.58195 0.58399 0.59101 0.60466 0.62378 0.62906 0.64174 0.65970 0.66694 0.67792 0.69461 0.70283 0.72757 0.72892 0.73793 0.75012 0.75539 0.77331 0.77851 0.78832 0.79979 0.80859 0.81875 0.83004 0.83889 0.84923 0.86082 0.86946 0.87912 0.89013 0.90132 0.90932 0.92255 0.93087 0.93525 0.94558 0.94959 0.96036 0.96556 0.97096 0.97919 0.99323 1.00075 1.01077 1.01421 1.02678 1.03708 1.04646 1.04975 1.05980 1.06605 1.07100 1.07827 1.08719 1.09131 1.11858 1.12562 1.12722 1.13572 1.14844 1.15204 1.16484 1.17093 1.17977 1.18661 1.19811 1.20757 1.21792 1.22901 1.23778 1.24704 1.25492 1.26268 1.27509 1.29024 1.30006 1.30565 1.31102 1.33010 1.33664 1.34101 1.35881 1.36788 1.37518 1.38259 1.39315 1.39795 1.40219 1.41689 1.42059 1.42838 1.44987 1.46308 1.46717 1.47420 1.49308 1.49644 1.50330 1.51169 1.52252 1.52461 1.54252 1.55253 1.57095 1.57841 1.58809 1.61272 1.62786 1.64163 1.64967 1.65420 1.66304 1.67551 1.69107 1.70952 1.73130 1.73353 1.76162 1.78117 1.79385 1.79950 1.81252 1.83246 1.84156 1.86475 1.88881 1.92893 1.94409 1.95809 1.98395 2.01513 2.01867 2.04190 2.08225 2.09685 2.13605 2.16618 2.19089 2.20792 2.22695 2.25110 2.27268 2.32551 2.33632 2.36593 2.38165 2.52102 2.58554 2.59082 2.65145 2.69465 2.69877 2.71820 2.73178 2.74940 2.76482 2.77550 2.78730 2.79369 2.82570 2.84819 2.87041 2.89724 2.90021 2.94348 2.98842 3.01254 3.04542 3.11124 3.14761 3.15420 3.16567 3.19790 3.22463 3.24681 3.25783 3.26773 3.30084 3.30272 3.31903 3.32496 3.33859 3.35310 3.36195 3.37055 3.39382 3.39881 3.40716 3.42169 3.43156 3.43971 3.44878 3.46737 3.47353 3.48048 3.49976 3.51110 3.53599 3.54220 3.56465 3.57063 3.61659 3.63816 3.72644 3.73888 3.78021 3.82485 3.84192 3.87553 3.92987 3.96912 3.97551 3.98852 4.01749 4.02512 4.07285 4.08084 4.09146 4.13333 4.13836 4.15954 4.17204 4.19602 4.20927 4.22332 4.27116 4.30499 4.31621 4.31908 4.33187 4.34428 4.34817 4.38977 4.58767 4.61378 4.61524 4.62934 4.66212 4.67322 4.67739 4.68643 4.69640 4.70976 4.72175 4.74464 4.74997 4.76718 4.77143 4.77760 4.81176 4.83229 4.84703 4.85387 4.87558 4.89374 4.89906 4.93480 4.93782 4.95478 4.99286 5.02122 5.03935 5.04981 5.05689 5.07446 5.07816 5.09627 5.10467 5.10905 5.11253 5.12696 5.15376 5.16648 5.17628 5.18387 5.19216 5.21936 5.22820 5.25364 5.26139 5.26679 5.27060 5.27726 5.29326 5.32229 5.33138 5.35800 5.36835 5.38440 5.39498 5.40976 5.42013 5.42448 5.43552 5.43935 5.45870 5.47119 5.47984 5.49926 5.51528 5.53577 5.54779 5.57414 5.57742 5.58316 5.60724 5.62087 5.62510 5.63654 5.65123 5.67090 5.73148 5.74044 5.74809 5.76748 5.77532 5.79289 5.81416 5.84398 5.87724 5.90064 5.93009 6.08173 6.43925 6.45893 6.51445 6.53568 6.56961 6.61444 6.64373 6.65143 6.65719 6.66090 6.67933 6.70041 6.70932 6.74037 6.76005 6.78633 6.81057 6.85548 6.88485 6.90311 6.92151 6.94566 6.95905 6.96660 6.97331 7.00355 7.01425 7.02615 7.03432 7.05776 7.07734 7.08717 7.10061 7.15171 7.16171 7.25548 7.35819 7.36936 7.39266 7.43080 7.46412 7.64769 8.03913 8.06846 14.33318 14.34503 14.36825 14.36896 14.37561 14.38459 14.39016 14.40206 14.40513 14.41656 14.41938 14.42827 14.43345 14.43595 14.44657 14.45437 14.45972 14.46553 14.48220 14.49334 14.56333 14.64628 14.65295 14.65695 14.66381 14.66750 14.67384 14.80336 14.87237 14.97458 15.00341 15.04736 15.05990 15.08326 15.08734 16.01418 19.33774 19.35415 19.36511 19.37791 19.39048 19.41126 19.41925 19.42177 19.45116 19.49000 19.51429 19.57395 19.59343 19.62874 19.65335 49.96972 49.98923 50.00346 50.02379 50.03702 50.05240 50.14645 66.99321 67.05914 67.08248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.864730 0.606147 0.572283 0.323872 -0.640731 0.383248 -0.973483 0.559657 0.244302 0.264832 -0.588684 0.238609 -0.681064 0.393307 0.291417 -0.715121 0.487032 0.229889 -0.706228 0.396129 0.320571 1.112508 -0.409756 -0.400815 -0.443190 -0.00000 -1.3098 1.4619 0.5086 2.0277 -62.0285 -69.6022 -65.3709 2.6030 0.6921 1.7054 3.6387 -3.9350 0.2963 2.6030 0.6921 1.7054 -81.5905 0.2466 -22.6631 31.4574 -6.0849 30.2329 -7.8028 -8.6596 21.9265 10.7886 -1334.5958 -1047.9548 -380.8622 51.3521 -30.9853 -0.6981 -1.6860 -11.5402 17.2488 -400.4205 -365.3279 -252.6694 30.0082 56.5973 19.6628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.072334 RMSD=2.249e-09 Dipole=-0.0196675,0.4983691,0.6226097 Quadrupole=2.9210229,-2.9651812,0.0441584,-1.9159338,-0.7025183,-0.8679108 PG=C01 [X(B1F3H14O7)] 0 0.9357175337 2.0330485618 0.2681143451 0 0.6090295934 1.7271498138 1.2099802611 0 1.8975257322 1.713486935 0.0979271036 0 0.5237398638 -2.436803904 -0.0047765077 0 -2.5835783582 1.7243173079 2.1412554689 0 -2.7446498904 1.1667809406 1.3595974791 0 -0.490139743 0.5668290894 -1.2956104317 0 0.343689626 1.5389158213 -0.396077097 0 -3.3569147983 1.6466465202 2.7067198545 0 -1.0162382033 0.9651152456 -1.9971785029 0 1.179328565 -2.9618768873 -0.4902686572 0 0.6579348941 -3.5815311892 -1.0112107126 0 0.0290669194 1.1230689042 2.4285823789 0 -0.8989956843 1.4382794261 2.5294815638 0 -0.0709867072 0.1944225266 2.1680347254 0 3.1947067911 1.1012404251 -0.3927777562 0 2.9260308171 0.3267346582 -0.9660480981 0 3.9109795268 0.8198542167 0.1830266672 0 2.088817187 -0.7513789433 -1.8932361295 0 1.919881003 -1.6208842529 -1.4730508703 0 1.2020609487 -0.3691593291 -1.9901387844 0 -1.2714905272 -0.465007251 -0.5788740812 0 -1.5487846014 -1.5522703924 -1.3892699575 0 -0.4505773223 -0.8855183579 0.5241805154 0 -2.4677154918 0.0962442113 -0.0666240917