Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization 5H2O-BF3/ CONF30 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5795,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.3479;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070925/Gau-562.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070925/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF30/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF30 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9933 1.6656 0.9834 0.9822 1.3885 1.7652 0.9665 0.959 1.7802 1.0681 1.5227 0.9654 0.9591 0.963 0.9611 1.389 1.4016 1.3745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.4934 103.5421 105.3597 162.0271 100.2492 113.4772 105.2419 160.7526 113.1646 112.8211 117.2303 98.0096 113.6457 105.4436 99.3454 110.533 105.1757 107.1228 108.8427 107.0223 109.8743 112.5156 111.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 8 2 8 2 1 9 1 9 13 8 13 8 19 5 19 5 -1 -1 -2 -2 166.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5556 179.1149 177.1237 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 6 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 10 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 11 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 12 -174.7475 51.7513 75.743 -57.7582 117.9612 -175.9068 -67.8842 -41.1594 66.8632 85.2556 -25.2006 -78.7945 30.3611 4.7189 116.4225 -6.9207 103.883 158.1031 -83.1461 37.2142 -67.7487 51.0022 171.3625 117.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 561.7726982298 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00195 0.00237 0.00445 0.00600 0.01087 0.01218 0.01510 0.01956 0.02534 0.02924 0.03287 0.04429 0.04845 0.05430 0.05611 0.06344 0.06923 0.07399 0.07741 0.09611 0.11455 0.11872 0.12192 0.12336 0.12577 0.14833 0.15581 0.15895 0.17026 0.19052 0.20054 0.25333 0.25673 0.28223 0.32662 0.36580 0.40746 0.47233 0.48419 0.49598 0.50801 0.51812 0.53557 0.54645 0.55135 0.55589 0.55785 0.56478 0.72514 1.26795 -2.29575343e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86979 3.24308 1.85410 1.85541 2.69402 3.39853 1.83577 1.81671 3.38783 2.00098 2.88216 1.83631 1.81684 1.83058 1.81882 2.63643 2.66491 2.62174 1.84775 1.81757 1.85796 2.73492 1.78729 2.24194 1.86162 2.75424 1.99916 1.94448 2.02201 1.76232 2.20125 1.86201 1.67361 2.15520 1.85846 1.86710 1.89505 1.86363 1.92462 1.97740 1.93221 2.71610 3.02411 3.17189 3.10101 -2.91066 1.06792 1.44603 -0.85857 2.38983 -2.68909 -0.79641 -0.38548 1.50720 1.43639 -0.51908 -1.67144 0.25558 0.14178 2.29443 0.16218 2.26071 2.82316 -1.38309 0.70089 -1.13354 0.94339 3.02738 2.32541 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00010 0.00004 0.00001 0.00000 0.00013 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00007 0.00000 -0.00008 0.00008 -0.00008 -0.00004 0.00000 -0.00009 -0.00001 -0.00006 0.00002 0.00003 0.00004 0.00001 0.00010 -0.00002 -0.00006 -0.00033 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00010 0.00002 -0.00007 0.00002 -0.00029 -0.00039 -0.00022 -0.00031 -0.00011 -0.00016 -0.00026 -0.00007 -0.00016 0.00005 0.00014 0.00023 0.00025 0.00011 0.00003 0.00004 0.00009 -0.00007 -0.00008 -0.00011 0.00003 0.00002 -0.00001 0.00011 0.00002 -0.00010 0.00001 -0.00001 0.00008 -0.00005 0.00001 0.00001 0.00013 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00006 -0.00005 -0.00001 -0.00007 -0.00002 -0.00005 -0.00006 -0.00001 0.00002 0.00003 0.00007 0.00000 -0.00003 -0.00012 -0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00004 0.00013 0.00016 0.00013 0.00016 -0.00011 0.00004 -0.00005 0.00000 -0.00009 0.00002 -0.00003 0.00032 0.00030 -0.00003 -0.00013 -0.00057 -0.00049 0.00002 0.00002 0.00003 -0.00006 -0.00007 -0.00006 0.00010 0.00002 -0.00009 0.00003 -0.00002 0.00018 -0.00001 0.00002 0.00001 0.00026 -0.00006 -0.00007 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00007 -0.00000 -0.00008 0.00003 -0.00001 -0.00009 -0.00001 -0.00015 -0.00003 -0.00011 -0.00004 0.00001 0.00006 0.00003 0.00017 -0.00001 -0.00009 -0.00045 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00011 -0.00003 -0.00009 0.00006 -0.00016 -0.00023 -0.00008 -0.00015 -0.00022 -0.00012 -0.00031 -0.00006 -0.00025 0.00007 0.00010 0.00055 0.00055 0.00008 -0.00010 -0.00052 -0.00040 -0.00004 -0.00006 -0.00008 -0.00003 -0.00005 -0.00007 0.00021 1.86981 3.24299 1.85413 1.85539 2.69420 3.39852 1.83579 1.81671 3.38810 2.00092 2.88208 1.83631 1.81684 1.83057 1.81882 2.63641 2.66498 2.62173 1.84767 1.81760 1.85794 2.73483 1.78728 2.24179 1.86159 2.75413 1.99911 1.94450 2.02208 1.76235 2.20142 1.86200 1.67351 2.15474 1.85843 1.86712 1.89504 1.86361 1.92460 1.97743 1.93220 2.71621 3.02407 3.17180 3.10107 -2.91082 1.06769 1.44595 -0.85872 2.38961 -2.68921 -0.79672 -0.38554 1.50695 1.43646 -0.51897 -1.67090 0.25613 0.14186 2.29432 0.16165 2.26031 2.82312 -1.38316 0.70081 -1.13357 0.94335 3.02731 2.32562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001026 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.147838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.7162 0.9811 0.9818 1.4256 1.7984 0.9714 0.9614 1.7928 1.0589 1.5252 0.9717 0.9614 0.9687 0.9625 1.3951 1.4102 1.3874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8682 104.139 106.4532 156.6991 102.4041 128.4537 106.663 157.8064 114.5432 111.4107 115.8529 100.9734 126.1226 106.6854 95.8905 123.4836 106.4817 106.9767 108.5782 106.778 110.2726 113.2967 110.7074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 8 2 8 1 9 1 13 8 13 19 5 19 -1 -1 -2 155.6209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2685 181.7357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 -166.7686 61.1873 82.8514 -49.1926 136.9271 -154.0738 -45.6311 -22.0864 86.3563 82.2992 -29.741 -95.7667 14.6438 8.1236 131.4609 9.2921 129.5293 161.7551 -79.2454 40.1582 -64.9469 54.0525 173.4561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0180460842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8036,-.0944,.3627;-.3715,1.6428,1.5446;-1.2192,1.22,1.8086;-2.5796,.0987,1.8993;-2.2781,-.5872,1.2887;-.5865,2.195,.7614;-2.6588,-.3379,2.7496;.8624,-.269,.6278;.3805,.5842,1.0531;-.9486,2.6611,-.9181;-.7863,1.8048,-1.3333;-1.8761,2.8488,-1.0737;3.31,-.0901,-.348;3.3327,-.9967,-.6718;3.3089,.459,-1.1368;.089,-1.0545,-.4226;-.9826,-1.6567,.224;-.3819,-.1645,-1.3976;.9602,-1.9703,-.9625; 0.000000 3.024246 0.000000 3.599410 0.983365 0.000000 4.648692 2.717607 1.765235 0.000000 4.214292 2.945028 2.158094 0.966524 0.000000 3.333604 0.982155 1.564490 3.108342 3.298498 0.000000 5.066470 3.256735 2.320493 0.959040 1.530131 3.829190 0.000000 0.993262 2.453163 2.818598 3.687673 3.225003 2.861511 4.111620 0.000000 1.721085 1.388504 1.880000 3.116735 2.914776 1.901319 3.600809 1.068122 0.000000 4.099727 2.726701 3.095921 4.142932 4.145929 1.780154 5.036890 3.775523 3.156836 0.000000 3.631947 2.912182 3.225032 4.071406 3.849885 2.140073 4.976634 3.296134 2.923388 0.965417 0.000000 4.926069 3.251788 3.375236 4.110586 4.189069 2.336302 5.038338 4.484971 3.839835 0.959077 1.531332 0.000000 1.665599 4.487552 5.184646 6.306518 5.843964 4.651287 6.729188 2.640955 3.316459 5.101865 4.619607 6.004918 0.000000 2.054885 5.059745 5.637939 6.539522 5.957532 5.253674 6.930942 2.884616 3.766912 5.636433 5.025140 6.486987 0.963015 0.000000 2.195662 4.705059 5.455179 6.634929 6.179993 4.668123 7.166080 3.103112 3.658792 4.798297 4.315197 5.709652 0.961114 1.528308 0.000000 2.116190 3.370057 3.444246 3.720502 2.958013 3.523791 4.257516 1.522663 2.224355 3.889395 3.125816 4.418230 3.363084 3.253791 3.628871 0.000000 3.197359 3.606159 3.292793 2.904869 1.988880 3.909174 3.305652 2.343737 2.750875 4.466466 3.800776 4.773056 4.605216 4.456493 4.974510 1.388969 0.000000 2.807154 3.452971 3.591292 3.970934 3.315119 3.204710 4.734231 2.379376 2.673498 2.921459 2.011376 3.378919 3.838935 3.875289 3.752246 1.401572 2.284132 0.000000 2.446737 4.594994 4.754696 5.000066 4.179402 4.765934 5.435207 2.330934 3.305156 5.009559 4.176045 5.592936 3.071559 2.580932 3.383568 1.374536 2.297994 2.291681 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4503,.5198,-1.0249;1.5128,1.0799,-1.2531;2.1427,.3345,-1.1319;2.8495,-1.2005,-.6217;2.0922,-1.597,-.1706;1.6336,1.656,-.4669;3.0464,-1.7915,-1.3508;-.6397,-.0338,-.8731;.2693,.4852,-1.0858;1.5143,2.2735,1.1984;.8744,1.6331,1.5338;2.3091,2.1362,1.7174;-2.9656,1.2108,-.9992;-3.4764,.456,-.688;-3.0268,1.8631,-.2961;-.7014,-.828,.4246;.1813,-1.8925,.2948;-.2978,-.0005,1.4813;-2.0032,-1.2399,.5827; 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0.000000 3.076009 0.000000 3.635625 0.981149 0.000000 4.594968 2.727306 1.798423 0.000000 4.146365 2.963021 2.220044 0.971448 0.000000 3.435032 0.981840 1.566353 3.104158 3.300339 0.000000 5.211301 3.460807 2.511756 0.961359 1.550324 3.960752 0.000000 0.989451 2.479802 2.844453 3.628193 3.156956 2.905169 4.255359 0.000000 1.723545 1.425613 1.917911 3.097830 2.891299 1.946606 3.796419 1.058871 0.000000 4.126000 2.727199 3.153748 4.194425 4.170852 1.792765 5.145092 3.740367 3.132373 0.000000 3.671984 2.946711 3.313911 4.118773 3.871094 2.195792 5.076165 3.275975 2.919554 0.971735 0.000000 5.035852 3.433849 3.675662 4.463489 4.497625 2.484060 5.399482 4.584424 3.974736 0.961431 1.550838 0.000000 1.716164 4.696772 5.332834 6.276247 5.748831 4.935688 6.877293 2.648785 3.415410 5.288643 4.761086 6.194102 0.000000 2.055439 5.066279 5.584827 6.283638 5.631775 5.267352 6.874788 2.772426 3.701408 5.470216 4.798469 6.313300 0.968700 0.000000 2.386240 5.094745 5.828027 6.899498 6.404169 5.185999 7.570581 3.318442 3.943083 5.304712 4.818454 6.194138 0.962478 1.547183 0.000000 2.099274 3.367742 3.493384 3.708050 2.946617 3.492651 4.389052 1.525172 2.203589 3.736834 2.968087 4.402401 3.219938 2.882103 3.800082 0.000000 3.197646 3.535224 3.261258 2.790983 1.867318 3.752618 3.347106 2.348434 2.710006 4.176869 3.501790 4.656165 4.492882 4.139879 5.152577 1.395139 0.000000 2.762455 3.482975 3.743384 4.160186 3.527964 3.203295 5.006613 2.384394 2.671028 2.768148 1.847632 3.348482 3.679483 3.410359 3.934445 1.410209 2.301844 0.000000 2.443838 4.617280 4.797758 4.935777 4.100978 4.788425 5.499956 2.339345 3.299545 4.925105 4.088345 5.598844 2.820871 2.122589 3.447265 1.387364 2.324262 2.301536 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4011,.3787,-1.1758;1.6222,.9123,-1.3681;2.2272,.153,-1.2262;2.7821,-1.4087,-.5282;1.9961,-1.7122,-.0448;1.7877,1.5303,-.6233;3.1373,-2.1757,-.9863;-.5869,-.1182,-.9128;.3223,.3658,-1.1582;1.5456,2.3071,.9742;.8836,1.7154,1.3691;2.2214,2.4507,1.6428;-3.0665,.7893,-1.1221;-3.2977,.1743,-.4104;-3.3918,1.654,-.8522;-.6944,-.6482,.5133;.2627,-1.6544,.6471;-.4213,.408,1.4069;-1.9951,-1.1032,.6744; 1.2769333 0.7790033 0.6797596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 1.84582078e-01 6.58608730e-01 -1.21465375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.002147890 -0.000470205 0.000596566 -0.000328973 0.001836189 0.001109655 -0.000939971 0.000819528 0.000491826 0.000878549 0.003885836 -0.000271935 0.001829904 -0.004725858 -0.003639789 -0.000545622 0.001223871 0.000308741 -0.001757463 -0.001870733 0.003312247 0.002501551 0.001467512 0.002151350 0.001176960 -0.002725306 -0.001490366 0.002415991 0.001540519 0.002810610 0.000663089 -0.005783868 -0.002775203 -0.003416931 0.001600368 -0.001506035 -0.000403490 0.000805234 0.002077184 0.000225917 -0.003590841 -0.001412029 0.001178295 0.001964781 -0.002441521 0.000593798 -0.001181987 0.002012338 -0.007252216 0.000360871 0.005345359 -0.001558620 0.008161565 -0.003863522 0.006887121 -0.003317475 -0.002815477 0.008161565 0.002819142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068289269070 -707.068289823649 -0.000000554578 -707.068289821036 0.000000002613 -707.068289832049 -0.000000011013 -707.068289832155 -0.000000000106 -707.068289832163 -0.000000000008 -707.068289832 6 7.049455084233e+02 -2.806786977431e+03 8.306416529847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8095.900S Fri Apr 21 22:31:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.523266 -0.733425 0.383345 -0.573541 0.298798 0.400811 0.273357 -0.955721 0.586053 -0.563079 0.293174 0.271140 -0.550859 0.290721 0.278123 0.931353 -0.386533 -0.397044 -0.369936 -0.00000 -24.65666 -24.65509 -24.65233 -19.17928 -19.16819 -19.14788 -19.14732 -19.14335 -6.87765 -1.21355 -1.17183 -1.16833 -1.07990 -1.05600 -1.04315 -1.03684 -1.02496 -0.61084 -0.60006 -0.57605 -0.57012 -0.56626 -0.55226 -0.53329 -0.51495 -0.50744 -0.45343 -0.43915 -0.43234 -0.42688 -0.42088 -0.41453 -0.40715 -0.40093 -0.38963 -0.38064 -0.37615 -0.35879 -0.34945 -0.34200 -0.33584 -0.01837 -0.00038 0.01818 0.04106 0.05663 0.07410 0.07926 0.09297 0.11352 0.11713 0.12528 0.13351 0.14070 0.14764 0.15662 0.15964 0.16234 0.17242 0.17560 0.18476 0.19427 0.20127 0.20428 0.22073 0.23449 0.23904 0.24338 0.25481 0.25876 0.26756 0.27340 0.28304 0.28960 0.29779 0.30101 0.31432 0.31716 0.33043 0.34151 0.34877 0.35451 0.37126 0.37633 0.39712 0.40182 0.42431 0.44715 0.45896 0.48122 0.48442 0.49983 0.50757 0.51275 0.52023 0.53922 0.54998 0.56211 0.56764 0.59049 0.62137 0.63369 0.64563 0.67541 0.74719 0.88866 0.91718 0.93573 0.94486 0.96511 0.97870 0.98850 0.99230 1.00922 1.01307 1.01812 1.03789 1.06313 1.07902 1.08146 1.09407 1.15034 1.21425 1.21798 1.24414 1.25501 1.27024 1.28485 1.30862 1.32081 1.32712 1.33362 1.35077 1.36308 1.36842 1.37903 1.38790 1.40344 1.41152 1.42620 1.44166 1.45110 1.45794 1.46889 1.48659 1.52836 1.55369 1.56776 1.58783 1.59925 1.60187 1.66697 1.68840 1.71970 1.73091 1.74721 1.79901 1.90418 1.93753 1.96098 1.97435 1.99847 2.02659 2.05300 2.06430 2.09173 2.19480 2.20836 2.22741 2.25207 2.26222 2.27212 2.35233 2.38778 2.41962 2.45212 2.47012 2.47995 2.59595 2.65062 2.65982 2.70480 2.74333 2.78436 2.86902 3.06839 3.07276 3.09609 3.10320 3.13211 3.15001 3.18970 3.19570 3.20758 3.26064 3.28768 3.29341 3.30252 3.32206 3.42646 3.59590 3.66010 3.69050 3.69789 3.76962 3.77632 3.79461 3.80289 3.81099 3.82987 3.83712 3.85064 3.86713 3.87858 3.88774 3.89737 3.91444 3.96175 3.97319 4.07420 4.24185 4.25643 4.37137 4.63955 4.65873 4.94823 4.95915 4.96496 4.99161 5.05970 5.31749 5.33937 5.35672 5.37220 5.44984 5.58997 5.61184 5.63568 5.64652 5.77799 6.29634 6.31898 6.36315 6.37404 6.43276 6.44053 6.44597 6.64218 6.65527 14.53333 49.83736 49.85367 49.86734 49.89877 49.94384 66.82020 66.83505 66.83901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492714 -0.711762 0.376149 -0.600790 0.297456 0.393766 0.286760 -0.901506 0.589401 -0.585236 0.282381 0.278632 -0.560899 0.287736 0.279759 0.950626 -0.385860 -0.394500 -0.374827 -0.00000 2.22810902e-01 5.44913692e-01 -5.49984754e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5663 1.3850 -0.1398 1.5029 -42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435 7.4674 -0.8180 -6.6494 -9.5197 1.9661 6.6435 -17.1812 -13.7413 18.3227 10.2797 14.5513 7.2483 15.6776 1.4923 -2.1122 20.0478 -972.0616 -546.3250 -363.2970 -82.2447 -35.5529 -71.1142 24.3358 9.1194 28.9375 -169.0599 -250.1658 -132.0637 53.0043 13.3829 4.9330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0682898 6.64E-9 8.24E-6 5.9177406,-6.4541489,0.5364083,-0.3305168,-6.0963883,-5.3559072 C01 [X(B1F3H10O5)] -0.0010095 0.5896876 -0.0432204 0.000013140 0.000009143 -0.000006582 -0.000008443 0.000000220 -0.000018346 -0.000006647 -0.000002923 0.000012286 0.000000251 0.000010329 -0.000007024 0.000003514 -0.000006895 -0.000000602 0.000016004 0.000013673 0.000015982 0.000001369 -0.000003305 0.000003016 -0.000020858 -0.000006924 0.000002426 0.000018899 -0.000009004 -0.000001897 -0.000016481 -0.000003817 0.000005090 0.000004326 -0.000002063 -0.000003275 0.000002769 0.000002275 -0.000008331 -0.000002325 -0.000006397 0.000014157 -0.000001634 -0.000001630 -0.000003811 -0.000005207 0.000005312 -0.000004358 0.000010192 -0.000003290 -0.000007794 -0.000008694 -0.000000147 0.000006249 -0.000001666 0.000001655 -0.000000332 0.000001492 0.000003790 0.000003145 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization 5H2O-BF3/ CONF30 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; Optimization 5H2O-BF3/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.7162 0.9811 0.9818 1.4256 1.7984 0.9714 0.9614 1.7928 1.0589 1.5252 0.9717 0.9614 0.9687 0.9625 1.3951 1.4102 1.3874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8682 104.139 106.4532 156.6991 102.4041 128.4537 106.663 157.8064 114.5432 111.4107 115.8529 100.9734 126.1226 106.6854 95.8905 123.4836 106.4817 106.9767 108.5782 106.778 110.2726 113.2967 110.7074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 8 2 8 2 1 9 1 9 13 8 13 8 19 5 19 5 -1 -1 -2 -2 155.6209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2685 181.7357 177.6749 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 6 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 10 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 11 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 12 -166.7686 61.1873 82.8514 -49.1926 136.9271 -154.0738 -45.6311 -22.0864 86.3563 82.2992 -29.741 -95.7667 14.6438 8.1236 131.4609 9.2921 129.5293 161.7551 -79.2454 40.1582 -64.9469 54.0525 173.4561 133.2363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00057 0.00152 0.00163 0.00258 0.00289 0.00357 0.00582 0.01079 0.01179 0.01253 0.01338 0.01724 0.01849 0.02186 0.02411 0.02783 0.03015 0.03278 0.04051 0.04119 0.04955 0.05748 0.06419 0.06916 0.08178 0.08525 0.09629 0.10327 0.10966 0.11851 0.13775 0.15089 0.18898 0.21843 0.28134 0.29091 0.31776 0.37760 0.40149 0.46195 0.46473 0.47440 0.49455 0.49726 0.51243 0.53978 0.54288 0.54317 0.68756 1.10400 Angle between quadratic step and forces= 64.28 degrees. 1 2 3 0.00069514 0.00000128 0.00000000 0.00000154 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86979 3.24308 1.85410 1.85541 2.69402 3.39853 1.83577 1.81671 3.38783 2.00098 2.88216 1.83631 1.81684 1.83058 1.81882 2.63643 2.66491 2.62174 1.84775 1.81757 1.85796 2.73492 1.78729 2.24194 1.86162 2.75424 1.99916 1.94448 2.02201 1.76232 2.20125 1.86201 1.67361 2.15520 1.85846 1.86710 1.89505 1.86363 1.92462 1.97740 1.93221 2.71610 3.02411 3.17189 3.10101 -2.91066 1.06792 1.44603 -0.85857 2.38983 -2.68909 -0.79641 -0.38548 1.50720 1.43639 -0.51908 -1.67144 0.25558 0.14178 2.29443 0.16218 2.26071 2.82316 -1.38309 0.70089 -1.13354 0.94339 3.02738 2.32541 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00010 -0.00070 0.00002 -0.00011 0.00070 0.00002 0.00001 0.00001 0.00104 -0.00029 0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00009 0.00043 -0.00015 0.00012 -0.00039 -0.00007 -0.00092 -0.00021 -0.00011 0.00009 0.00028 0.00189 0.00008 -0.00002 -0.00127 -0.00011 -0.00000 -0.00001 -0.00009 0.00003 0.00003 0.00003 0.00031 -0.00004 -0.00016 0.00016 -0.00022 -0.00002 -0.00037 -0.00016 -0.00044 -0.00025 -0.00062 -0.00045 -0.00083 0.00109 0.00065 0.00182 0.00191 -0.00057 -0.00084 -0.00205 -0.00045 0.00007 0.00011 0.00008 -0.00027 -0.00024 -0.00026 0.00243 0.00010 -0.00070 0.00002 -0.00011 0.00070 0.00002 0.00001 0.00001 0.00104 -0.00029 0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00009 0.00043 -0.00015 0.00012 -0.00039 -0.00007 -0.00092 -0.00021 -0.00011 0.00009 0.00028 0.00189 0.00008 -0.00002 -0.00127 -0.00011 -0.00000 -0.00001 -0.00009 0.00003 0.00003 0.00003 0.00031 -0.00004 -0.00016 0.00016 -0.00022 -0.00002 -0.00037 -0.00016 -0.00044 -0.00025 -0.00062 -0.00045 -0.00083 0.00109 0.00065 0.00182 0.00191 -0.00057 -0.00084 -0.00205 -0.00045 0.00007 0.00011 0.00008 -0.00027 -0.00024 -0.00026 0.00243 1.86989 3.24238 1.85412 1.85530 2.69472 3.39854 1.83578 1.81672 3.38887 2.00069 2.88222 1.83630 1.81683 1.83059 1.81884 2.63643 2.66488 2.62172 1.84777 1.81748 1.85839 2.73476 1.78741 2.24155 1.86155 2.75332 1.99894 1.94437 2.02210 1.76259 2.20314 1.86209 1.67358 2.15392 1.85835 1.86709 1.89504 1.86354 1.92465 1.97744 1.93223 2.71640 3.02406 3.17173 3.10118 -2.91089 1.06790 1.44566 -0.85873 2.38939 -2.68934 -0.79704 -0.38593 1.50638 1.43749 -0.51843 -1.66962 0.25750 0.14122 2.29359 0.16013 2.26027 2.82323 -1.38299 0.70097 -1.13381 0.94316 3.02712 2.32784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.003250 0.000695 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.709315e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1496476692 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181214787 0.000000 3.076009 0.000000 3.635625 0.981149 0.000000 4.594968 2.727306 1.798423 0.000000 4.146365 2.963021 2.220044 0.971448 0.000000 3.435032 0.981840 1.566353 3.104158 3.300339 0.000000 5.211301 3.460807 2.511756 0.961359 1.550324 3.960752 0.000000 0.989451 2.479802 2.844453 3.628193 3.156956 2.905169 4.255359 0.000000 1.723545 1.425613 1.917911 3.097830 2.891299 1.946606 3.796419 1.058871 0.000000 4.126000 2.727199 3.153748 4.194425 4.170852 1.792765 5.145092 3.740367 3.132373 0.000000 3.671984 2.946711 3.313911 4.118773 3.871094 2.195792 5.076165 3.275975 2.919554 0.971735 0.000000 5.035852 3.433849 3.675662 4.463489 4.497625 2.484060 5.399482 4.584424 3.974736 0.961431 1.550838 0.000000 1.716164 4.696772 5.332834 6.276247 5.748831 4.935688 6.877293 2.648785 3.415410 5.288643 4.761086 6.194102 0.000000 2.055439 5.066279 5.584827 6.283638 5.631775 5.267352 6.874788 2.772426 3.701408 5.470216 4.798469 6.313300 0.968700 0.000000 2.386240 5.094745 5.828027 6.899498 6.404169 5.185999 7.570581 3.318442 3.943083 5.304712 4.818454 6.194138 0.962478 1.547183 0.000000 2.099274 3.367742 3.493384 3.708050 2.946617 3.492651 4.389052 1.525172 2.203589 3.736834 2.968087 4.402401 3.219938 2.882103 3.800082 0.000000 3.197646 3.535224 3.261258 2.790983 1.867318 3.752618 3.347106 2.348434 2.710006 4.176869 3.501790 4.656165 4.492882 4.139879 5.152577 1.395139 0.000000 2.762455 3.482975 3.743384 4.160186 3.527964 3.203295 5.006613 2.384394 2.671028 2.768148 1.847632 3.348482 3.679483 3.410359 3.934445 1.410209 2.301844 0.000000 2.443838 4.617280 4.797758 4.935777 4.100978 4.788425 5.499956 2.339345 3.299545 4.925105 4.088345 5.598844 2.820871 2.122589 3.447265 1.387364 2.324262 2.301536 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4011,.3787,-1.1758;1.6222,.9123,-1.3681;2.2272,.153,-1.2262;2.7821,-1.4087,-.5282;1.9961,-1.7122,-.0448;1.7877,1.5303,-.6233;3.1373,-2.1757,-.9863;-.5869,-.1182,-.9128;.3223,.3658,-1.1582;1.5456,2.3071,.9742;.8836,1.7154,1.3691;2.2214,2.4507,1.6428;-3.0665,.7893,-1.1221;-3.2977,.1743,-.4104;-3.3918,1.654,-.8522;-.6944,-.6482,.5133;.2627,-1.6544,.6471;-.4213,.408,1.4069;-1.9951,-1.1032,.6744; 1.2769333 0.7790033 0.6797596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289832152 -707.068289832 1 7.049455109908e+02 -2.806786979760e+03 8.306416527468e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.03D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D+00 1.95D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-02 1.53D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.72D-05 9.68D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 4.23D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.18D-10 1.11D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.30D-14 3.62D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 8.47D-17 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.939 -1.299 56.182 -0.186 0.747 51.132 71.044 -0.779 67.011 -0.889 0.658 61.964 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2206.400S Fri Apr 21 22:36:00 2023 -24.65666 -24.65509 -24.65233 -19.17928 -19.16819 -19.14788 -19.14732 -19.14335 -6.87765 -1.21355 -1.17183 -1.16833 -1.07990 -1.05600 -1.04315 -1.03684 -1.02496 -0.61084 -0.60006 -0.57605 -0.57012 -0.56626 -0.55226 -0.53329 -0.51495 -0.50744 -0.45343 -0.43915 -0.43234 -0.42688 -0.42088 -0.41453 -0.40715 -0.40093 -0.38963 -0.38064 -0.37615 -0.35879 -0.34945 -0.34200 -0.33584 -0.01837 -0.00038 0.01818 0.04106 0.05663 0.07410 0.07926 0.09297 0.11352 0.11713 0.12528 0.13351 0.14070 0.14764 0.15662 0.15964 0.16234 0.17242 0.17560 0.18476 0.19427 0.20127 0.20428 0.22073 0.23449 0.23904 0.24338 0.25481 0.25876 0.26756 0.27340 0.28304 0.28960 0.29779 0.30101 0.31432 0.31716 0.33043 0.34151 0.34877 0.35451 0.37126 0.37633 0.39712 0.40182 0.42431 0.44715 0.45896 0.48122 0.48442 0.49983 0.50757 0.51275 0.52023 0.53922 0.54998 0.56211 0.56764 0.59049 0.62137 0.63369 0.64563 0.67541 0.74719 0.88866 0.91718 0.93573 0.94486 0.96511 0.97870 0.98850 0.99230 1.00922 1.01307 1.01812 1.03789 1.06313 1.07902 1.08146 1.09407 1.15034 1.21425 1.21798 1.24414 1.25501 1.27024 1.28485 1.30862 1.32081 1.32712 1.33362 1.35077 1.36308 1.36842 1.37903 1.38790 1.40344 1.41152 1.42620 1.44166 1.45110 1.45794 1.46889 1.48659 1.52836 1.55369 1.56776 1.58783 1.59925 1.60187 1.66697 1.68840 1.71970 1.73091 1.74721 1.79901 1.90418 1.93753 1.96098 1.97435 1.99847 2.02659 2.05300 2.06430 2.09173 2.19480 2.20836 2.22741 2.25207 2.26222 2.27212 2.35233 2.38778 2.41962 2.45212 2.47012 2.47995 2.59595 2.65062 2.65982 2.70480 2.74333 2.78436 2.86902 3.06839 3.07276 3.09609 3.10320 3.13211 3.15001 3.18970 3.19570 3.20758 3.26064 3.28768 3.29341 3.30252 3.32206 3.42646 3.59590 3.66010 3.69050 3.69789 3.76962 3.77632 3.79461 3.80289 3.81099 3.82987 3.83712 3.85064 3.86713 3.87858 3.88774 3.89737 3.91444 3.96175 3.97319 4.07420 4.24185 4.25643 4.37137 4.63955 4.65873 4.94823 4.95915 4.96496 4.99161 5.05970 5.31749 5.33937 5.35672 5.37220 5.44984 5.58997 5.61184 5.63568 5.64652 5.77799 6.29634 6.31898 6.36315 6.37404 6.43276 6.44053 6.44597 6.64218 6.65527 14.53333 49.83736 49.85367 49.86734 49.89877 49.94384 66.82020 66.83505 66.83901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492714 -0.711762 0.376149 -0.600790 0.297456 0.393766 0.286760 -0.901506 0.589401 -0.585236 0.282381 0.278632 -0.560899 0.287736 0.279759 0.950626 -0.385860 -0.394500 -0.374827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.058153 -0.016573 0.180609 -0.024223 0.006596 0.950626 -0.385860 -0.394500 -0.374827 -0.00000 2.22810853e-01 5.44913632e-01 -5.49985260e-02 6.39388843e+01 -1.29947086e+00 5.61817716e+01 -1.86073681e-01 7.46820108e-01 5.11317896e+01 -0.0002 0.0008 0.0012 0.7728 2.2370 3.5144 22.1422 39.4911 45.3518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1345 39.4909 45.3504 79.1661 89.4378 124.3067 159.1662 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0682898 1.783E-9 8.239E-6 0.1380999 0.1541369 -706.914153 -706.9132088 -706.9739338 5.9177408,-6.4541492,0.5364084,-0.3305178,-6.0963878,-5.3559071 C01[X(B1F3H10O5)] -0.0010094 0.5896875 -0.0432204 0.9716841 -0.0678957 -0.2243792 -0.0400428 0.2405748 -0.0136032 -0.2511024 0.0043757 0.3867874 -0.8053082 0.1521789 0.1774903 0.1817943 -1.0035572 -0.0529621 0.1708522 -0.0253304 -0.8551509 0.5124003 0.2230377 -0.1432133 0.2519233 0.4938629 -0.0765956 -0.1466473 -0.0623198 0.3574744 -0.827713 -0.0841468 0.0983128 -0.0606392 -0.5435594 -0.0605584 0.0727175 -0.05486 -0.6307978 0.4615919 -0.0395365 -0.1328037 -0.0750973 0.266583 0.0912682 -0.1455417 0.0865805 0.459276 0.2601148 -0.0421857 0.0913137 -0.0622643 0.4098691 -0.1520922 0.1162974 -0.1816627 0.697735 0.35003 -0.008962 0.009882 -0.0422159 0.2151738 0.0721244 0.0120809 0.0265198 0.2869563 -1.1807853 0.1976886 0.1199067 0.2162016 -0.961711 -0.3656299 0.0852795 -0.3703361 -0.8820404 0.696387 -0.5587823 -0.3125645 -0.6174977 0.9774086 0.3971228 -0.2947631 0.3452841 0.4889761 -0.5143107 0.0746013 0.0573548 0.1033546 -0.7440416 0.1368505 0.0547017 0.1403181 -0.7461632 0.3234703 -0.1378157 -0.0453889 -0.1440725 0.5732706 -0.0510304 -0.0408839 -0.0214705 0.289751 0.2410134 0.0137817 -0.0551919 -0.0195163 0.3371384 -0.0471952 -0.0706307 -0.0144669 0.2741067 -0.9718572 0.0613333 0.0780079 0.0429354 -0.5467895 -0.0248003 0.0971953 -0.0396364 -0.4417986 0.4917191 -0.0060976 -0.0049356 0.0278694 0.3346117 -0.0048105 0.0072979 -0.0121691 0.2314447 0.3602762 -0.0128428 0.0164514 0.0041026 0.3023349 0.007569 0.047453 0.0380566 0.2225175 1.9682836 0.0081899 -0.0688369 -0.0459591 1.8902349 -0.0082577 -0.013839 0.0150464 1.8265329 -0.9682802 -0.1744566 0.3007897 -0.1662721 -0.5798969 0.0612113 0.286902 0.0482974 -0.6358072 -0.555642 0.1570759 -0.1150561 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1496476692 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181214787 0.000000 3.076009 0.000000 3.635625 0.981149 0.000000 4.594968 2.727306 1.798423 0.000000 4.146365 2.963021 2.220044 0.971448 0.000000 3.435032 0.981840 1.566353 3.104158 3.300339 0.000000 5.211301 3.460807 2.511756 0.961359 1.550324 3.960752 0.000000 0.989451 2.479802 2.844453 3.628193 3.156956 2.905169 4.255359 0.000000 1.723545 1.425613 1.917911 3.097830 2.891299 1.946606 3.796419 1.058871 0.000000 4.126000 2.727199 3.153748 4.194425 4.170852 1.792765 5.145092 3.740367 3.132373 0.000000 3.671984 2.946711 3.313911 4.118773 3.871094 2.195792 5.076165 3.275975 2.919554 0.971735 0.000000 5.035852 3.433849 3.675662 4.463489 4.497625 2.484060 5.399482 4.584424 3.974736 0.961431 1.550838 0.000000 1.716164 4.696772 5.332834 6.276247 5.748831 4.935688 6.877293 2.648785 3.415410 5.288643 4.761086 6.194102 0.000000 2.055439 5.066279 5.584827 6.283638 5.631775 5.267352 6.874788 2.772426 3.701408 5.470216 4.798469 6.313300 0.968700 0.000000 2.386240 5.094745 5.828027 6.899498 6.404169 5.185999 7.570581 3.318442 3.943083 5.304712 4.818454 6.194138 0.962478 1.547183 0.000000 2.099274 3.367742 3.493384 3.708050 2.946617 3.492651 4.389052 1.525172 2.203589 3.736834 2.968087 4.402401 3.219938 2.882103 3.800082 0.000000 3.197646 3.535224 3.261258 2.790983 1.867318 3.752618 3.347106 2.348434 2.710006 4.176869 3.501790 4.656165 4.492882 4.139879 5.152577 1.395139 0.000000 2.762455 3.482975 3.743384 4.160186 3.527964 3.203295 5.006613 2.384394 2.671028 2.768148 1.847632 3.348482 3.679483 3.410359 3.934445 1.410209 2.301844 0.000000 2.443838 4.617280 4.797758 4.935777 4.100978 4.788425 5.499956 2.339345 3.299545 4.925105 4.088345 5.598844 2.820871 2.122589 3.447265 1.387364 2.324262 2.301536 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4011,.3787,-1.1758;1.6222,.9123,-1.3681;2.2272,.153,-1.2262;2.7821,-1.4087,-.5282;1.9961,-1.7122,-.0448;1.7877,1.5303,-.6233;3.1373,-2.1757,-.9863;-.5869,-.1182,-.9128;.3223,.3658,-1.1582;1.5456,2.3071,.9742;.8836,1.7154,1.3691;2.2214,2.4507,1.6428;-3.0665,.7893,-1.1221;-3.2977,.1743,-.4104;-3.3918,1.654,-.8522;-.6944,-.6482,.5133;.2627,-1.6544,.6471;-.4213,.408,1.4069;-1.9951,-1.1032,.6744; 1.2769333 0.7790033 0.6797596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289832185 -707.068289832 1 7.049455071477e+02 -2.806786978776e+03 8.306416556053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.300S Fri Apr 21 22:36:04 2023 -24.65666 -24.65509 -24.65233 -19.17928 -19.16819 -19.14788 -19.14732 -19.14335 -6.87765 -1.21355 -1.17183 -1.16833 -1.07990 -1.05600 -1.04315 -1.03684 -1.02496 -0.61084 -0.60006 -0.57605 -0.57012 -0.56626 -0.55226 -0.53329 -0.51495 -0.50744 -0.45343 -0.43915 -0.43234 -0.42688 -0.42088 -0.41453 -0.40715 -0.40093 -0.38963 -0.38064 -0.37615 -0.35879 -0.34945 -0.34200 -0.33584 -0.01837 -0.00038 0.01818 0.04106 0.05663 0.07410 0.07926 0.09297 0.11352 0.11713 0.12528 0.13351 0.14070 0.14764 0.15662 0.15964 0.16234 0.17242 0.17560 0.18476 0.19427 0.20127 0.20428 0.22073 0.23449 0.23904 0.24338 0.25481 0.25876 0.26756 0.27340 0.28304 0.28960 0.29779 0.30101 0.31432 0.31716 0.33043 0.34151 0.34877 0.35451 0.37126 0.37633 0.39712 0.40182 0.42431 0.44715 0.45896 0.48122 0.48442 0.49983 0.50757 0.51275 0.52023 0.53922 0.54998 0.56211 0.56764 0.59049 0.62137 0.63369 0.64563 0.67541 0.74719 0.88866 0.91718 0.93573 0.94486 0.96511 0.97870 0.98850 0.99230 1.00922 1.01307 1.01812 1.03789 1.06313 1.07902 1.08146 1.09407 1.15034 1.21425 1.21798 1.24414 1.25501 1.27024 1.28485 1.30862 1.32081 1.32712 1.33362 1.35077 1.36308 1.36842 1.37903 1.38790 1.40344 1.41152 1.42620 1.44166 1.45110 1.45794 1.46889 1.48659 1.52836 1.55369 1.56776 1.58783 1.59925 1.60187 1.66697 1.68840 1.71970 1.73091 1.74721 1.79901 1.90418 1.93753 1.96098 1.97435 1.99847 2.02659 2.05300 2.06430 2.09173 2.19480 2.20836 2.22741 2.25207 2.26222 2.27212 2.35233 2.38778 2.41962 2.45212 2.47012 2.47995 2.59595 2.65062 2.65982 2.70480 2.74333 2.78436 2.86902 3.06839 3.07276 3.09609 3.10320 3.13211 3.15001 3.18970 3.19570 3.20758 3.26064 3.28768 3.29341 3.30252 3.32206 3.42646 3.59590 3.66010 3.69050 3.69789 3.76962 3.77632 3.79461 3.80289 3.81099 3.82987 3.83712 3.85064 3.86713 3.87858 3.88774 3.89737 3.91444 3.96175 3.97319 4.07420 4.24185 4.25643 4.37137 4.63955 4.65873 4.94823 4.95915 4.96496 4.99161 5.05970 5.31749 5.33937 5.35672 5.37220 5.44984 5.58997 5.61184 5.63568 5.64652 5.77799 6.29634 6.31898 6.36315 6.37404 6.43276 6.44053 6.44597 6.64218 6.65527 14.53333 49.83736 49.85367 49.86734 49.89877 49.94384 66.82020 66.83505 66.83901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492714 -0.711762 0.376149 -0.600790 0.297456 0.393766 0.286760 -0.901506 0.589401 -0.585236 0.282381 0.278632 -0.560899 0.287736 0.279759 0.950626 -0.385860 -0.394500 -0.374827 -0.00000 0.5663 1.3850 -0.1398 1.5029 -42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435 7.4674 -0.8180 -6.6494 -9.5197 1.9661 6.6435 -17.1812 -13.7413 18.3227 10.2797 14.5513 7.2483 15.6776 1.4923 -2.1122 20.0478 -972.0616 -546.3250 -363.2970 -82.2447 -35.5529 -71.1141 24.3358 9.1194 28.9375 -169.0599 -250.1658 -132.0637 53.0043 13.3829 4.9330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682898 RMSD=1.874e-09 Dipole=-0.0010094,0.5896875,-0.0432205 Quadrupole=5.917741,-6.4541485,0.5364076,-0.3305181,-6.0963885,-5.3559071 PG=C01 [X(B1F3H10O5)] 0 1.8301095426 -0.0091009524 0.4251510702 0 -0.4407495713 1.723971986 1.5659801595 0 -1.2322190777 1.2620487085 1.9164900024 0 -2.4777407896 -0.0308106829 2.0238009297 0 -2.1396530743 -0.6982234211 1.404149152 0 -0.749902523 2.2302099307 0.7835750755 0 -2.7805379892 -0.5060901434 2.8026686532 0 0.8837294732 -0.1692263757 0.6654391507 0 0.3833451262 0.6730859377 1.0671032369 0 -1.0756489173 2.5803481577 -0.9442267392 0 -0.8829711112 1.7174260994 -1.3473514819 0 -1.9116929123 2.8774907682 -1.3144776521 0 3.3107194875 -0.3207651103 -0.3847122612 0 2.9885801833 -1.0806041857 -0.8919115941 0 3.7057869441 0.2842601689 -1.0205025537 0 0.1466187342 -0.9150520382 -0.4420632768 0 -1.0060307427 -1.4558680947 0.1283149924 0 -0.1948111655 0.0060412118 -1.4538448682 0 1.0210480363 -1.8761380384 -0.9283396699 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1496476692 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181214787 0.000000 3.076009 0.000000 3.635625 0.981149 0.000000 4.594968 2.727306 1.798423 0.000000 4.146365 2.963021 2.220044 0.971448 0.000000 3.435032 0.981840 1.566353 3.104158 3.300339 0.000000 5.211301 3.460807 2.511756 0.961359 1.550324 3.960752 0.000000 0.989451 2.479802 2.844453 3.628193 3.156956 2.905169 4.255359 0.000000 1.723545 1.425613 1.917911 3.097830 2.891299 1.946606 3.796419 1.058871 0.000000 4.126000 2.727199 3.153748 4.194425 4.170852 1.792765 5.145092 3.740367 3.132373 0.000000 3.671984 2.946711 3.313911 4.118773 3.871094 2.195792 5.076165 3.275975 2.919554 0.971735 0.000000 5.035852 3.433849 3.675662 4.463489 4.497625 2.484060 5.399482 4.584424 3.974736 0.961431 1.550838 0.000000 1.716164 4.696772 5.332834 6.276247 5.748831 4.935688 6.877293 2.648785 3.415410 5.288643 4.761086 6.194102 0.000000 2.055439 5.066279 5.584827 6.283638 5.631775 5.267352 6.874788 2.772426 3.701408 5.470216 4.798469 6.313300 0.968700 0.000000 2.386240 5.094745 5.828027 6.899498 6.404169 5.185999 7.570581 3.318442 3.943083 5.304712 4.818454 6.194138 0.962478 1.547183 0.000000 2.099274 3.367742 3.493384 3.708050 2.946617 3.492651 4.389052 1.525172 2.203589 3.736834 2.968087 4.402401 3.219938 2.882103 3.800082 0.000000 3.197646 3.535224 3.261258 2.790983 1.867318 3.752618 3.347106 2.348434 2.710006 4.176869 3.501790 4.656165 4.492882 4.139879 5.152577 1.395139 0.000000 2.762455 3.482975 3.743384 4.160186 3.527964 3.203295 5.006613 2.384394 2.671028 2.768148 1.847632 3.348482 3.679483 3.410359 3.934445 1.410209 2.301844 0.000000 2.443838 4.617280 4.797758 4.935777 4.100978 4.788425 5.499956 2.339345 3.299545 4.925105 4.088345 5.598844 2.820871 2.122589 3.447265 1.387364 2.324262 2.301536 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4011,.3787,-1.1758;1.6222,.9123,-1.3681;2.2272,.153,-1.2262;2.7821,-1.4087,-.5282;1.9961,-1.7122,-.0448;1.7877,1.5303,-.6233;3.1373,-2.1757,-.9863;-.5869,-.1182,-.9128;.3223,.3658,-1.1582;1.5456,2.3071,.9742;.8836,1.7154,1.3691;2.2214,2.4507,1.6428;-3.0665,.7893,-1.1221;-3.2977,.1743,-.4104;-3.3918,1.654,-.8522;-.6944,-.6482,.5133;.2627,-1.6544,.6471;-.4213,.408,1.4069;-1.9951,-1.1032,.6744; 1.2769333 0.7790033 0.6797596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289832185 -707.068289832 1 7.049455071477e+02 -2.806786978776e+03 8.306416556053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8164 158.62 0.0368 0.000 40 42 -0.13906 40 44 0.13518 41 42 0.60926 41 43 -0.24451 41 44 -0.12585 -706.781042187 2 Singlet-A 7.9624 155.71 0.0503 0.000 40 42 0.52217 40 43 -0.38080 41 42 0.10390 41 43 -0.12832 41 44 0.16181 3 Singlet-A 8.0852 153.35 0.0906 0.000 38 42 0.53756 38 43 0.21798 39 42 -0.33650 41 43 -0.10478 4 Singlet-A 8.1908 151.37 0.0135 0.000 38 42 0.35460 39 42 0.47160 39 43 -0.20083 40 44 -0.14878 41 42 0.19219 41 43 0.14604 5 Singlet-A 8.4088 147.45 0.0094 0.000 39 42 -0.28320 41 42 0.25339 41 43 0.56970 6 Singlet-A 8.4924 145.99 0.0073 0.000 39 42 -0.11347 40 42 0.44298 40 43 0.45469 41 44 -0.23432 7 Singlet-A 8.6769 142.89 0.0062 0.000 37 42 -0.19309 38 42 0.11575 39 42 0.22449 39 43 0.51483 40 44 0.23919 41 43 0.15029 41 44 -0.17923 8 Singlet-A 8.8542 140.03 0.0121 0.000 37 42 0.47201 38 42 -0.10992 38 43 0.14980 40 43 -0.20833 41 43 0.10866 41 44 -0.39960 9 Singlet-A 8.8784 139.65 0.0104 0.000 37 42 0.39525 38 43 0.14536 39 43 0.26682 40 43 0.24046 41 44 0.41080 10 Singlet-A 9.0033 137.71 0.0002 0.000 39 43 -0.31338 40 43 0.11423 40 44 0.58023 41 43 0.15545 11 Singlet-A 9.0161 137.51 0.0014 0.000 36 42 0.63516 37 42 -0.17198 38 42 -0.10066 38 43 0.21116 12 Singlet-A 9.1297 135.80 0.0020 0.000 36 42 -0.27599 37 42 -0.19241 38 42 -0.18042 38 43 0.58052 13 Singlet-A 9.2151 134.54 0.0032 0.000 35 42 0.13568 39 44 0.66039 40 43 -0.12465 41 44 0.10495 14 Singlet-A 9.3117 133.15 0.0084 0.000 35 42 0.65538 39 44 -0.13948 15 Singlet-A 9.4858 130.71 0.0036 0.000 35 42 -0.10551 37 43 0.67852 16 Singlet-A 9.5730 129.51 0.0095 0.000 34 42 0.43208 36 43 0.51861 17 Singlet-A 9.6147 128.95 0.0031 0.000 34 42 -0.26866 36 43 0.25405 41 45 0.55477 41 46 0.10965 18 Singlet-A 9.6214 128.86 0.0073 0.000 34 42 0.38152 35 43 0.13255 36 43 -0.34559 38 44 -0.12368 41 45 0.38345 19 Singlet-A 9.6617 128.33 0.0010 0.000 33 42 -0.23019 34 42 0.17038 35 43 -0.16149 36 43 -0.11939 37 44 -0.11078 38 44 0.58294 20 Singlet-A 9.7019 127.79 0.0371 0.000 33 42 0.42942 34 42 -0.12755 35 43 0.38526 38 44 0.32608 PT2158.700S Fri Apr 21 22:40:34 2023 -24.65666 -24.65509 -24.65233 -19.17928 -19.16819 -19.14788 -19.14732 -19.14335 -6.87765 -1.21355 -1.17183 -1.16833 -1.07990 -1.05600 -1.04315 -1.03684 -1.02496 -0.61084 -0.60006 -0.57605 -0.57012 -0.56626 -0.55226 -0.53329 -0.51495 -0.50744 -0.45343 -0.43915 -0.43234 -0.42688 -0.42088 -0.41453 -0.40715 -0.40093 -0.38963 -0.38064 -0.37615 -0.35879 -0.34945 -0.34200 -0.33584 -0.01837 -0.00038 0.01818 0.04106 0.05663 0.07410 0.07926 0.09297 0.11352 0.11713 0.12528 0.13351 0.14070 0.14764 0.15662 0.15964 0.16234 0.17242 0.17560 0.18476 0.19427 0.20127 0.20428 0.22073 0.23449 0.23904 0.24338 0.25481 0.25876 0.26756 0.27340 0.28304 0.28960 0.29779 0.30101 0.31432 0.31716 0.33043 0.34151 0.34877 0.35451 0.37126 0.37633 0.39712 0.40182 0.42431 0.44715 0.45896 0.48122 0.48442 0.49983 0.50757 0.51275 0.52023 0.53922 0.54998 0.56211 0.56764 0.59049 0.62137 0.63369 0.64563 0.67541 0.74719 0.88866 0.91718 0.93573 0.94486 0.96511 0.97870 0.98850 0.99230 1.00922 1.01307 1.01812 1.03789 1.06313 1.07902 1.08146 1.09407 1.15034 1.21425 1.21798 1.24414 1.25501 1.27024 1.28485 1.30862 1.32081 1.32712 1.33362 1.35077 1.36308 1.36842 1.37903 1.38790 1.40344 1.41152 1.42620 1.44166 1.45110 1.45794 1.46889 1.48659 1.52836 1.55369 1.56776 1.58783 1.59925 1.60187 1.66697 1.68840 1.71970 1.73091 1.74721 1.79901 1.90418 1.93753 1.96098 1.97435 1.99847 2.02659 2.05300 2.06430 2.09173 2.19480 2.20836 2.22741 2.25207 2.26222 2.27212 2.35233 2.38778 2.41962 2.45212 2.47012 2.47995 2.59595 2.65062 2.65982 2.70480 2.74333 2.78436 2.86902 3.06839 3.07276 3.09609 3.10320 3.13211 3.15001 3.18970 3.19570 3.20758 3.26064 3.28768 3.29341 3.30252 3.32206 3.42646 3.59590 3.66010 3.69050 3.69789 3.76962 3.77632 3.79461 3.80289 3.81099 3.82987 3.83712 3.85064 3.86713 3.87858 3.88774 3.89737 3.91444 3.96175 3.97319 4.07420 4.24185 4.25643 4.37137 4.63955 4.65873 4.94823 4.95915 4.96496 4.99161 5.05970 5.31749 5.33937 5.35672 5.37220 5.44984 5.58997 5.61184 5.63568 5.64652 5.77799 6.29634 6.31898 6.36315 6.37404 6.43276 6.44053 6.44597 6.64218 6.65527 14.53333 49.83736 49.85367 49.86734 49.89877 49.94384 66.82020 66.83505 66.83901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492714 -0.711762 0.376149 -0.600790 0.297456 0.393766 0.286760 -0.901506 0.589401 -0.585236 0.282381 0.278632 -0.560899 0.287736 0.279759 0.950626 -0.385860 -0.394500 -0.374827 -0.00000 0.5663 1.3850 -0.1398 1.5029 -42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435 7.4674 -0.8180 -6.6494 -9.5197 1.9661 6.6435 -17.1812 -13.7413 18.3227 10.2797 14.5513 7.2483 15.6776 1.4923 -2.1122 20.0478 -972.0616 -546.3250 -363.2970 -82.2447 -35.5529 -71.1141 24.3358 9.1194 28.9375 -169.0599 -250.1658 -132.0637 53.0043 13.3829 4.9330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682898 RMSD=1.874e-09 PG=C01 [X(B1F3H10O5)] 0 1.8301095426 -0.0091009524 0.4251510702 0 -0.4407495713 1.723971986 1.5659801595 0 -1.2322190777 1.2620487085 1.9164900024 0 -2.4777407896 -0.0308106829 2.0238009297 0 -2.1396530743 -0.6982234211 1.404149152 0 -0.749902523 2.2302099307 0.7835750755 0 -2.7805379892 -0.5060901434 2.8026686532 0 0.8837294732 -0.1692263757 0.6654391507 0 0.3833451262 0.6730859377 1.0671032369 0 -1.0756489173 2.5803481577 -0.9442267392 0 -0.8829711112 1.7174260994 -1.3473514819 0 -1.9116929123 2.8774907682 -1.3144776521 0 3.3107194875 -0.3207651103 -0.3847122612 0 2.9885801833 -1.0806041857 -0.8919115941 0 3.7057869441 0.2842601689 -1.0205025537 0 0.1466187342 -0.9150520382 -0.4420632768 0 -1.0060307427 -1.4558680947 0.1283149924 0 -0.1948111655 0.0060412118 -1.4538448682 0 1.0210480363 -1.8761380384 -0.9283396699 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8301,-.0091,.4252;-.4407,1.724,1.566;-1.2322,1.262,1.9165;-2.4777,-.0308,2.0238;-2.1397,-.6982,1.4041;-.7499,2.2302,.7836;-2.7805,-.5061,2.8027;.8837,-.1692,.6654;.3833,.6731,1.0671;-1.0756,2.5803,-.9442;-.883,1.7174,-1.3474;-1.9117,2.8775,-1.3145;3.3107,-.3208,-.3847;2.9886,-1.0806,-.8919;3.7058,.2843,-1.0205;.1466,-.9151,-.4421;-1.006,-1.4559,.1283;-.1948,.006,-1.4538;1.021,-1.8761,-.9283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 564.1496476692 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181214787 0.000000 3.076009 0.000000 3.635625 0.981149 0.000000 4.594968 2.727306 1.798423 0.000000 4.146365 2.963021 2.220044 0.971448 0.000000 3.435032 0.981840 1.566353 3.104158 3.300339 0.000000 5.211301 3.460807 2.511756 0.961359 1.550324 3.960752 0.000000 0.989451 2.479802 2.844453 3.628193 3.156956 2.905169 4.255359 0.000000 1.723545 1.425613 1.917911 3.097830 2.891299 1.946606 3.796419 1.058871 0.000000 4.126000 2.727199 3.153748 4.194425 4.170852 1.792765 5.145092 3.740367 3.132373 0.000000 3.671984 2.946711 3.313911 4.118773 3.871094 2.195792 5.076165 3.275975 2.919554 0.971735 0.000000 5.035852 3.433849 3.675662 4.463489 4.497625 2.484060 5.399482 4.584424 3.974736 0.961431 1.550838 0.000000 1.716164 4.696772 5.332834 6.276247 5.748831 4.935688 6.877293 2.648785 3.415410 5.288643 4.761086 6.194102 0.000000 2.055439 5.066279 5.584827 6.283638 5.631775 5.267352 6.874788 2.772426 3.701408 5.470216 4.798469 6.313300 0.968700 0.000000 2.386240 5.094745 5.828027 6.899498 6.404169 5.185999 7.570581 3.318442 3.943083 5.304712 4.818454 6.194138 0.962478 1.547183 0.000000 2.099274 3.367742 3.493384 3.708050 2.946617 3.492651 4.389052 1.525172 2.203589 3.736834 2.968087 4.402401 3.219938 2.882103 3.800082 0.000000 3.197646 3.535224 3.261258 2.790983 1.867318 3.752618 3.347106 2.348434 2.710006 4.176869 3.501790 4.656165 4.492882 4.139879 5.152577 1.395139 0.000000 2.762455 3.482975 3.743384 4.160186 3.527964 3.203295 5.006613 2.384394 2.671028 2.768148 1.847632 3.348482 3.679483 3.410359 3.934445 1.410209 2.301844 0.000000 2.443838 4.617280 4.797758 4.935777 4.100978 4.788425 5.499956 2.339345 3.299545 4.925105 4.088345 5.598844 2.820871 2.122589 3.447265 1.387364 2.324262 2.301536 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4011,.3787,-1.1758;1.6222,.9123,-1.3681;2.2272,.153,-1.2262;2.7821,-1.4087,-.5282;1.9961,-1.7122,-.0448;1.7877,1.5303,-.6233;3.1373,-2.1757,-.9863;-.5869,-.1182,-.9128;.3223,.3658,-1.1582;1.5456,2.3071,.9742;.8836,1.7154,1.3691;2.2214,2.4507,1.6428;-3.0665,.7893,-1.1221;-3.2977,.1743,-.4104;-3.3918,1.654,-.8522;-.6944,-.6482,.5133;.2627,-1.6544,.6471;-.4213,.408,1.4069;-1.9951,-1.1032,.6744; 1.2769333 0.7790033 0.6797596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.59D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.072248540587 -707.107783551203 -0.035535010617 -707.107971496628 -0.000187945425 -707.108242857575 -0.000271360947 -707.108260645962 -0.000017788387 -707.108261793980 -0.000001148018 -707.108261877190 -0.000000083210 -707.108261888546 -0.000000011356 -707.108261888583 -0.000000000037 -707.108261888674 -0.000000000092 -707.108261889 10 7.048262951987e+02 -2.806964838938e+03 8.308987556597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT977.100S Fri Apr 21 22:42:37 2023 -24.65388 -24.65184 -24.64979 -19.17574 -19.16690 -19.14626 -19.14584 -19.14247 -6.86594 -1.20861 -1.16762 -1.16401 -1.07607 -1.05311 -1.04030 -1.03388 -1.02231 -0.60687 -0.59544 -0.57303 -0.56724 -0.56279 -0.54967 -0.52921 -0.51089 -0.50374 -0.45217 -0.43818 -0.43051 -0.42466 -0.41907 -0.41358 -0.40567 -0.39932 -0.38862 -0.37910 -0.37471 -0.35793 -0.34850 -0.34110 -0.33536 -0.01785 0.00000 0.01785 0.03983 0.05541 0.07356 0.07756 0.09195 0.11201 0.11367 0.12366 0.13242 0.13961 0.14687 0.15181 0.15936 0.15982 0.16915 0.17241 0.18238 0.19108 0.19659 0.20315 0.21101 0.22857 0.23227 0.23986 0.25039 0.25305 0.25740 0.26420 0.27580 0.28189 0.28523 0.29461 0.30410 0.31184 0.31486 0.32579 0.33675 0.34112 0.36391 0.37442 0.38145 0.39527 0.40787 0.41436 0.42620 0.42659 0.45489 0.46354 0.47333 0.47569 0.48209 0.49563 0.50763 0.51295 0.52645 0.53130 0.54038 0.54988 0.57837 0.59965 0.60804 0.61544 0.63677 0.64443 0.66063 0.66415 0.67486 0.69141 0.70593 0.71161 0.72938 0.76279 0.77564 0.78069 0.79037 0.80575 0.82066 0.83532 0.84084 0.84599 0.86852 0.87612 0.89976 0.91305 0.91967 0.92750 0.92933 0.94805 0.96025 0.97719 0.99665 1.00197 1.01189 1.02186 1.03093 1.04143 1.04599 1.05731 1.07420 1.08157 1.10035 1.12210 1.12841 1.13757 1.14691 1.15213 1.16997 1.17938 1.18843 1.19694 1.21561 1.22414 1.23652 1.25759 1.26238 1.27092 1.27353 1.29840 1.30138 1.31436 1.32221 1.32487 1.34694 1.35679 1.36285 1.38752 1.38776 1.40148 1.41155 1.41413 1.43745 1.44596 1.46783 1.48049 1.48856 1.50376 1.51750 1.53601 1.54038 1.55552 1.55879 1.57341 1.59164 1.61391 1.62094 1.63626 1.64299 1.66255 1.67591 1.71675 1.71996 1.75056 1.76795 1.78836 1.80185 1.83291 1.84863 1.88043 1.90906 1.95018 1.99906 2.04742 2.05615 2.07919 2.10593 2.14679 2.17510 2.18955 2.21858 2.28321 2.33885 2.37000 2.37795 2.52740 2.55462 2.57454 2.60838 2.67895 2.70300 2.71776 2.72935 2.74917 2.77568 2.78715 2.80304 2.84621 2.87411 2.88186 2.98952 3.01950 3.08357 3.10070 3.12321 3.14210 3.19976 3.23982 3.27082 3.28523 3.28860 3.31615 3.32770 3.33282 3.34581 3.36173 3.37921 3.41158 3.43147 3.44243 3.44797 3.45575 3.47850 3.49067 3.50583 3.52364 3.55672 3.62774 3.66281 3.66642 3.72529 3.72640 3.78543 3.84036 3.96607 3.99417 4.00712 4.02935 4.07543 4.08029 4.09139 4.12965 4.17802 4.22930 4.23704 4.27957 4.29974 4.31605 4.34746 4.43620 4.55435 4.61517 4.61742 4.62269 4.65575 4.66759 4.67470 4.69060 4.70060 4.70918 4.74016 4.74359 4.75876 4.77265 4.78720 4.79901 4.80759 4.83064 4.87025 4.89942 4.93196 4.94868 4.96157 4.99041 5.02215 5.03008 5.05713 5.07728 5.08093 5.08873 5.10445 5.12360 5.13079 5.15757 5.16605 5.18726 5.20410 5.22589 5.24436 5.25086 5.27842 5.30438 5.31584 5.32979 5.34065 5.37328 5.38137 5.41339 5.44125 5.44683 5.45063 5.47531 5.50134 5.51566 5.53417 5.55768 5.57526 5.60802 5.64155 5.65145 5.67854 5.71524 5.74922 5.75356 5.76310 5.77732 5.79181 5.80173 5.90239 6.08530 6.39886 6.43880 6.48107 6.52206 6.53933 6.58935 6.63987 6.64440 6.65493 6.65823 6.68170 6.70440 6.73453 6.74544 6.75849 6.76340 6.86524 6.89131 6.92415 6.93812 6.95114 6.98019 6.98552 6.99681 7.00452 7.02214 7.03468 7.06908 7.11004 7.15364 7.18073 7.22859 7.33495 7.35380 7.43319 7.45141 7.47483 7.64572 8.01107 8.03109 14.32783 14.33508 14.33922 14.36370 14.38492 14.38883 14.40305 14.41376 14.42502 14.43250 14.44636 14.45301 14.46410 14.47179 14.57470 14.64166 14.64797 14.65641 14.68227 14.79309 14.92464 15.03438 15.04034 15.06185 15.06785 16.01011 19.33889 19.34808 19.36367 19.36676 19.37717 19.39408 19.40354 19.41178 19.45162 19.45898 19.52148 19.57815 19.58647 19.62308 19.64604 49.96829 49.97940 49.98561 50.03821 50.10055 66.98157 67.07612 67.07768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.468247 -0.752784 0.375967 -0.606983 0.356663 0.384030 0.240639 -1.030714 0.684010 -0.602978 0.352664 0.237109 -0.540730 0.305742 0.230415 1.343393 -0.448318 -0.525617 -0.470752 -0.00000 0.5731 1.4385 -0.2990 1.5770 -42.4554 -50.5291 -56.0868 -8.9970 1.9886 6.1619 7.2350 -0.8387 -6.3964 -8.9970 1.9886 6.1619 -15.0534 -12.0271 16.9213 9.9917 14.2089 5.9910 14.5587 1.4931 -2.1636 19.5925 -970.3189 -541.6447 -359.8067 -79.6315 -32.7960 -66.3389 22.7128 9.1593 26.4481 -170.6537 -246.5966 -132.0673 51.0786 12.8203 4.6287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-200 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1082619 RMSD=2.754e-09 Dipole=0.0324346,0.6195809,0.0053509 Quadrupole=5.7616875,-6.1075387,0.3458511,-0.3406086,-5.7713711,-5.0151835 PG=C01 [X(B1F3H10O5)] 0 1.8301095426 -0.0091009524 0.4251510702 0 -0.4407495713 1.723971986 1.5659801595 0 -1.2322190777 1.2620487085 1.9164900024 0 -2.4777407896 -0.0308106829 2.0238009297 0 -2.1396530743 -0.6982234211 1.404149152 0 -0.749902523 2.2302099307 0.7835750755 0 -2.7805379892 -0.5060901434 2.8026686532 0 0.8837294732 -0.1692263757 0.6654391507 0 0.3833451262 0.6730859377 1.0671032369 0 -1.0756489173 2.5803481577 -0.9442267392 0 -0.8829711112 1.7174260994 -1.3473514819 0 -1.9116929123 2.8774907682 -1.3144776521 0 3.3107194875 -0.3207651103 -0.3847122612 0 2.9885801833 -1.0806041857 -0.8919115941 0 3.7057869441 0.2842601689 -1.0205025537 0 0.1466187342 -0.9150520382 -0.4420632768 0 -1.0060307427 -1.4558680947 0.1283149924 0 -0.1948111655 0.0060412118 -1.4538448682 0 1.0210480363 -1.8761380384 -0.9283396699