Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 8h2O-BF3/ CONF17 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1627,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084082/Gau-26331.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084082/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 8h2O-BF3/ CONF17 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 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 -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 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3871 1.3963 1.394 1.4972 1.0409 1.0557 1.4697 1.4272 0.9793 1.7891 0.9628 0.9905 0.9842 1.7004 0.9874 0.9766 1.7419 1.7627 1.845 0.9625 1.81 1.7659 0.9636 0.978 0.9628 0.963 0.9632 0.9797 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 110.1085 110.4932 107.9964 109.6717 110.8728 107.6574 115.396 114.4524 108.0489 104.1959 103.6117 105.4623 101.9499 102.8801 103.9071 105.8934 102.5176 116.6965 117.7866 117.3871 95.8707 104.9513 104.0128 96.9741 94.5805 101.5647 104.103 90.3013 117.4491 112.3711 119.5255 111.5251 105.4427 103.4264 102.2946 104.4129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 27 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 26 16 8 1 1 7 1 1 1 1 16 8 1 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.672 177.0414 174.9934 173.1699 169.5509 172.1947 168.4657 178.5792 178.2681 178.3 189.0775 180.7185 187.9672 179.081 167.4649 176.3373 174.732 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 28 53.7493 -179.9058 -66.9641 59.3808 173.071 -60.5841 -51.1291 58.7149 78.6544 -171.5015 128.7506 21.5988 0.0766 -107.0752 82.1064 -23.4053 -170.9158 83.5725 -52.4136 55.2298 -160.1633 -52.5199 -81.566 23.0483 23.0606 127.6749 78.8471 -160.6153 -33.5416 -24.319 96.2185 -136.7078 -17.3335 -118.5806 -132.541 126.2119 100.7958 -0.4513 141.0858 18.7168 -106.5522 18.3265 -104.0425 130.6884 -81.8303 155.8007 30.5317 76.9278 -29.2927 -154.0602 99.7194 -29.2763 -135.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 939.6278957484 28 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 59 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00233 0.00311 0.00395 0.00410 0.00473 0.00535 0.00822 0.00883 0.00951 0.01036 0.01297 0.01557 0.01756 0.02020 0.02337 0.02425 0.02689 0.02828 0.03237 0.03492 0.03692 0.04221 0.04391 0.04566 0.04751 0.05000 0.05094 0.05280 0.05701 0.06002 0.06156 0.06305 0.06646 0.06848 0.06936 0.07227 0.07350 0.07541 0.07723 0.08111 0.08342 0.09150 0.09412 0.10305 0.10475 0.11176 0.11904 0.12446 0.13171 0.14043 0.15444 0.16371 0.23043 0.25045 0.26210 0.31074 0.33360 0.37834 0.39393 0.42917 0.43697 0.44766 0.47201 0.47897 0.48977 0.50250 0.51264 0.51944 0.52647 0.54601 0.54754 0.54955 0.54990 0.55117 0.55589 0.57158 0.88212 -2.54981325e-07 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 R26 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.62808 2.69313 2.65597 2.82012 1.95521 1.94651 2.86260 2.89400 1.85441 3.41085 1.82490 1.86660 1.85644 3.34201 1.86290 1.85001 3.41647 3.45082 3.49252 1.82357 3.45719 3.43125 1.83417 1.85065 1.83417 1.82448 1.83479 1.85293 1.83115 1.91184 1.94718 1.89590 1.89952 1.92518 1.88420 2.02185 1.99452 1.85936 1.75060 1.73668 1.84176 1.71906 1.76593 1.81949 1.86025 1.85727 1.74365 2.21272 2.12730 1.59893 1.95552 1.82921 1.63468 1.64749 1.74061 1.82029 1.59588 2.12312 1.87694 2.21591 1.74860 1.85406 1.77301 1.66883 1.81295 3.03365 3.12772 2.86754 2.93204 2.92095 2.79422 2.86422 2.94310 2.95831 3.05161 3.11393 3.21639 3.24540 3.26116 3.15766 2.93225 3.05433 3.09451 1.01927 -3.09226 -1.07635 1.09530 3.13338 -0.97816 -0.75635 1.12280 1.49133 -2.91270 2.30366 0.45836 0.10266 -1.74264 1.41416 -0.41418 -3.12305 1.33180 -1.43926 0.38276 3.08670 -1.37447 -1.66981 0.15617 0.10188 1.92786 1.70340 -2.23047 -0.17291 -0.01764 2.33167 -1.89395 -0.00380 -1.73735 -2.18710 2.36253 1.74604 0.01249 2.30714 -0.08248 -2.23029 -0.13357 -2.52318 1.61219 -1.74044 2.15312 0.00531 1.76660 0.07542 -2.48233 2.10968 -0.09218 -1.78336 0.00000 -0.00004 0.00002 0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 0.00002 0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00008 -0.00010 0.00008 -0.00001 0.00016 -0.00005 -0.00044 0.00024 0.00002 -0.00033 -0.00001 0.00007 -0.00005 -0.00101 0.00002 -0.00000 -0.00021 0.00020 -0.00019 -0.00000 0.00030 -0.00051 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00008 0.00004 -0.00006 -0.00000 -0.00000 0.00007 -0.00015 -0.00012 -0.00028 -0.00011 0.00025 -0.00047 0.00037 -0.00003 -0.00003 -0.00035 -0.00011 0.00021 -0.00001 0.00019 -0.00008 -0.00008 0.00036 -0.00008 0.00029 -0.00005 0.00020 0.00071 -0.00005 -0.00097 -0.00003 0.00008 0.00006 -0.00015 0.00001 0.00018 0.00025 0.00042 0.00021 -0.00013 0.00016 -0.00053 -0.00039 0.00009 0.00008 0.00006 -0.00000 0.00014 -0.00024 0.00040 -0.00028 0.00041 -0.00043 0.00045 0.00021 0.00030 0.00006 0.00037 0.00014 0.00038 0.00056 0.00037 0.00055 -0.00008 -0.00001 0.00010 0.00016 0.00020 0.00010 -0.00008 -0.00018 0.00004 0.00004 0.00019 0.00018 -0.00043 -0.00046 -0.00016 -0.00019 -0.00061 -0.00004 -0.00057 -0.00013 0.00045 -0.00009 0.00035 0.00006 0.00049 0.00020 0.00023 -0.00007 -0.00016 0.00053 -0.00012 -0.00002 0.00067 0.00002 -0.00022 0.00046 -0.00019 -0.00007 0.00007 -0.00011 0.00003 0.00027 0.00042 0.00002 -0.00008 0.00004 0.00009 -0.00007 -0.00004 0.00008 0.00008 -0.00001 0.00016 -0.00000 -0.00003 -0.00003 0.00028 0.00002 0.00000 -0.00036 0.00015 -0.00015 -0.00000 0.00005 -0.00008 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00005 0.00007 -0.00009 -0.00007 -0.00001 0.00006 -0.00000 0.00012 -0.00004 0.00004 0.00016 -0.00000 0.00002 0.00007 0.00013 0.00000 -0.00009 -0.00010 -0.00002 0.00004 0.00004 0.00008 0.00011 0.00001 0.00011 0.00036 -0.00014 -0.00029 -0.00002 -0.00007 0.00010 -0.00000 0.00001 -0.00005 -0.00013 -0.00014 0.00009 0.00012 -0.00032 0.00013 0.00015 0.00023 0.00017 0.00011 0.00020 -0.00018 -0.00001 -0.00027 -0.00000 -0.00018 -0.00008 -0.00013 -0.00012 -0.00011 -0.00010 -0.00016 -0.00015 -0.00008 -0.00008 -0.00018 -0.00018 -0.00009 -0.00012 -0.00005 -0.00008 0.00040 0.00039 0.00037 0.00036 0.00025 0.00027 0.00010 0.00013 0.00010 0.00013 0.00029 0.00032 -0.00005 0.00037 0.00008 -0.00013 0.00029 0.00000 -0.00026 -0.00038 -0.00033 -0.00045 -0.00013 -0.00025 0.00022 0.00029 0.00021 0.00016 0.00024 0.00015 0.00025 0.00032 0.00024 -0.00008 -0.00013 0.00006 0.00002 -0.00014 -0.00019 -0.00006 -0.00017 0.00011 0.00008 0.00009 -0.00008 -0.00036 0.00031 0.00001 -0.00018 -0.00001 0.00004 -0.00008 -0.00073 0.00004 0.00000 -0.00057 0.00035 -0.00033 -0.00001 0.00035 -0.00060 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00004 -0.00000 -0.00001 0.00007 -0.00010 -0.00001 -0.00015 -0.00006 -0.00029 0.00001 0.00022 -0.00043 0.00053 -0.00003 -0.00001 -0.00028 0.00003 0.00021 -0.00010 0.00009 -0.00010 -0.00005 0.00040 -0.00000 0.00039 -0.00004 0.00031 0.00108 -0.00019 -0.00127 -0.00005 0.00001 0.00016 -0.00015 0.00002 0.00012 0.00012 0.00028 0.00030 -0.00001 -0.00016 -0.00039 -0.00024 0.00032 0.00025 0.00017 0.00019 -0.00004 -0.00025 0.00014 -0.00028 0.00023 -0.00050 0.00032 0.00009 0.00019 -0.00004 0.00022 -0.00001 0.00030 0.00048 0.00019 0.00037 -0.00017 -0.00013 0.00005 0.00008 0.00060 0.00049 0.00029 0.00018 0.00029 0.00032 0.00029 0.00032 -0.00033 -0.00033 0.00014 0.00013 -0.00066 0.00033 -0.00049 -0.00026 0.00074 -0.00009 0.00009 -0.00032 0.00016 -0.00025 0.00010 -0.00031 0.00006 0.00082 0.00008 0.00015 0.00091 0.00017 0.00003 0.00079 0.00005 -0.00015 -0.00005 -0.00005 0.00005 0.00013 0.00023 2.62802 2.69296 2.65608 2.82019 1.95531 1.94643 2.86224 2.89431 1.85442 3.41067 1.82489 1.86665 1.85635 3.34128 1.86294 1.85001 3.41590 3.45118 3.49219 1.82357 3.45754 3.43066 1.83415 1.85061 1.83417 1.82448 1.83478 1.85294 1.83114 1.91192 1.94714 1.89590 1.89951 1.92525 1.88410 2.02184 1.99437 1.85930 1.75032 1.73669 1.84198 1.71863 1.76646 1.81946 1.86024 1.85699 1.74368 2.21293 2.12720 1.59902 1.95542 1.82917 1.63508 1.64749 1.74101 1.82025 1.59619 2.12420 1.87676 2.21465 1.74856 1.85407 1.77317 1.66868 1.81297 3.03377 3.12784 2.86782 2.93234 2.92094 2.79406 2.86382 2.94286 2.95862 3.05186 3.11410 3.21659 3.24536 3.26091 3.15779 2.93196 3.05456 3.09401 1.01959 -3.09217 -1.07616 1.09526 3.13359 -0.97817 -0.75605 1.12328 1.49152 -2.91233 2.30349 0.45823 0.10270 -1.74256 1.41476 -0.41369 -3.12276 1.33198 -1.43897 0.38307 3.08699 -1.37415 -1.67014 0.15584 0.10202 1.92799 1.70274 -2.23014 -0.17340 -0.01790 2.33241 -1.89404 -0.00371 -1.73767 -2.18694 2.36229 1.74613 0.01217 2.30720 -0.08166 -2.23021 -0.13342 -2.52228 1.61236 -1.74042 2.15391 0.00536 1.76644 0.07536 -2.48238 2.10973 -0.09205 -1.78313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.001786 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.243118e-07 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 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3907 1.4251 1.4055 1.4923 1.0347 1.03 1.5148 1.5314 0.9813 1.8049 0.9657 0.9878 0.9824 1.7685 0.9858 0.979 1.8079 1.8261 1.8482 0.965 1.8295 1.8157 0.9706 0.9793 0.9706 0.9655 0.9709 0.9805 0.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 109.5404 111.565 108.6271 108.8342 110.3049 107.9566 115.8436 114.2778 106.5334 100.3021 99.5044 105.5251 98.4949 101.1803 104.2492 106.5842 106.4137 99.9038 126.7796 121.8852 91.6118 112.043 104.8061 93.6604 94.3944 99.7299 104.2947 91.4372 121.6457 107.5409 126.9625 100.1874 106.2299 101.5858 95.6168 103.8743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 16 8 1 1 7 1 1 1 1 16 8 1 1 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2054 164.298 167.9936 167.3583 160.0969 164.1075 168.6274 169.4984 174.8441 178.4148 184.2858 185.9478 186.8507 180.9204 168.0054 175.0003 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 58.4001 -177.1737 -61.6702 62.756 179.5293 -56.0445 -43.3356 64.332 85.447 -166.8854 131.9897 26.2621 5.8818 -99.8458 81.0251 -23.7305 -178.9377 76.3067 -82.4636 21.9303 176.8549 -78.7511 -95.6731 8.9477 5.8376 110.4583 97.5976 -127.7966 -9.907 -1.0108 133.595 -108.5153 -0.2178 -99.5429 -125.3118 135.3631 100.0405 0.7154 132.1894 -4.7257 -127.7862 -7.6527 -144.5678 92.3717 -99.72 123.3649 0.3044 101.2185 4.321 -142.2269 120.8756 -5.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295701021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7985,-1.4572,.7936;2.1471,-1.6754,1.0341;.542,-1.5029,-.5782;.025,-2.4149,1.4477;.4383,-.1187,1.3594;1.0268,.6762,1.0349;-.5745,.1511,1.2327;.728,1.2393,-2.4274;-2.9861,-1.5027,3.2346;-1.9498,.4797,1.0396;-2.101,.333,.0717;1.8003,1.825,.543;1.0865,2.4499,.2692;-2.4284,-.2508,1.4935;2.1626,1.4974,-.3026;-.183,1.5798,-2.5419;-.2313,1.9046,-3.4467;-3.0022,-1.7121,2.295;-2.2072,-2.2395,2.1598;-.2906,3.3031,-.3709;-.321,2.7896,-1.2027;-1.0073,2.9366,.1573;2.3947,.7665,-1.9807;3.1111,1.0827,-2.5412;2.5055,-.1894,-1.9376;-2.2262,.0147,-1.5939;-1.4951,.5393,-1.9813;-1.9236,-.8971,-1.6516; 0.000000 1.387081 0.000000 1.396317 2.281542 0.000000 1.394018 2.284991 2.281115 0.000000 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4.378627 4.006899 3.388600 3.617948 4.697591 5.524971 4.748555 0.000000 4.116661 5.221370 3.207654 4.774515 3.915516 3.933961 3.365756 2.373049 5.796432 3.055515 2.150500 4.345662 3.921698 3.683702 4.137056 1.765917 2.368261 5.062310 5.037657 3.417970 2.654892 3.249388 3.896417 4.671870 4.066656 0.979681 0.000000 3.701677 4.938484 2.756489 3.963112 3.905188 4.289174 3.352353 3.492447 5.036944 3.023027 2.124769 5.108147 4.894101 3.250286 4.924509 3.155496 3.733048 4.171738 4.050865 4.684882 4.044914 4.336919 4.639303 5.482640 4.494357 0.962486 1.534783 0.000000 BF3H16O8 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 0 0 0 195.8014096 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5.209836 2.738995 1.768515 4.696724 4.367462 3.193270 4.438434 2.784979 3.436944 4.343155 4.178448 3.883534 3.320887 3.443727 3.915555 4.689203 3.505133 0.000000 4.126425 5.275212 3.200702 4.683955 3.956897 3.965867 3.414043 2.207444 5.917097 3.067911 2.187605 4.290383 3.883338 3.742888 3.947306 1.815740 2.465601 5.110934 4.936881 3.345035 2.613568 3.137001 3.373735 4.143733 3.194531 0.980531 0.000000 2.997490 4.206532 2.010423 3.354991 3.290425 3.611779 2.907099 3.063231 5.085536 2.930063 2.098111 4.393342 4.268832 3.308356 4.068877 3.087505 3.811728 4.227830 3.851802 4.193211 3.679639 3.767448 3.438903 4.175985 2.839023 0.969004 1.534954 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3413,1.2773,-.069;1.4485,2.5948,.3633;.4624,1.2131,-1.1889;2.5908,.7529,-.4421;.8113,.449,1.0535;-.1084,.736,1.4307;.7402,-.5564,.8411;-2.9214,.0801,-.9125;3.9028,-2.0759,.7966;.6345,-2.0407,.479;.2534,-1.9741,-.4298;-1.5201,.9673,1.9292;-1.8328,.0325,1.9197;1.5869,-2.2445,.3505;-1.9368,1.3688,1.1395;-3.017,-.8954,-.9601;-3.8495,-1.0686,-1.4163;3.3624,-2.0015,-.0003;3.2666,-1.0468,-.1467;-2.1185,-1.7151,1.5551;-2.5066,-1.5451,.6722;-1.2082,-1.9944,1.367;-2.2934,1.7492,-.6336;-2.7493,2.5264,-.9803;-1.3897,1.7846,-.9867;-.4776,-1.4582,-1.9553;-1.4135,-1.331,-1.6922;-.108,-.5626,-1.9395; 0.6583457 0.4728818 0.3824393 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.68452701e+00 -5.41873497e-01 -1.47224430e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002868950 0.007482682 0.002972584 0.011128790 -0.000797637 0.001373873 -0.001743073 0.001008155 -0.008921559 -0.007676145 -0.006659234 0.004898884 -0.000382739 0.001503787 0.000673837 -0.001541620 -0.004320221 0.000913915 0.003720470 -0.001860150 -0.000151599 0.002393989 -0.000396738 0.000493314 -0.001142026 0.000750341 0.003753874 -0.002575081 0.002336001 0.000476751 -0.000361020 0.000292168 0.000218716 0.002133112 0.002490463 0.000883786 0.000148553 0.000716496 0.000181370 -0.000432423 0.000161749 -0.000141387 0.000842164 -0.000864732 -0.002431899 -0.001566928 0.000571241 0.001723187 -0.000516992 0.000931941 -0.002825080 -0.002166610 0.000765447 -0.001567144 0.004329319 -0.002741743 -0.001498693 0.001095126 0.002652849 0.000397977 -0.000127598 -0.001822523 -0.002764816 -0.003063997 -0.000757512 0.002297224 -0.001915862 0.001521346 0.001859258 0.002288507 0.001450385 -0.001971021 -0.000189456 -0.003843684 0.000805719 -0.002822788 0.001083950 -0.000144187 0.002150142 0.001870022 -0.001264363 0.000863134 -0.003524849 -0.000242521 0.011128790 0.002804654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559147565402 -936.559148578083 -0.000001012680 -936.559148579580 -0.000000001498 -936.559148589252 -0.000000009672 -936.559148589585 -0.000000000333 -936.559148589593 -0.000000000008 -936.559148590 6 9.334991540843e+02 -4.131880969321e+03 1.305305951255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT44497.400S Fri May 5 11:24:20 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.966880 -0.436629 -0.415617 -0.434844 -0.943402 0.573282 0.591762 0.408698 0.313495 -0.915409 0.442812 -0.771973 0.407166 0.460999 0.378110 -0.736451 0.345591 -0.618435 0.323539 -0.673224 0.379651 0.313028 -0.661625 0.357579 0.321729 -0.671799 0.402067 0.293021 -0.00000 -24.66004 -24.65789 -24.65222 -19.16707 -19.14331 -19.13391 -19.13359 -19.12977 -19.12954 -19.12311 -19.12145 -6.87607 -1.21391 -1.17092 -1.16855 -1.06746 -1.03530 -1.02783 -1.02202 -1.01853 -1.01411 -1.00720 -0.99995 -0.59936 -0.57903 -0.55879 -0.54898 -0.54575 -0.53909 -0.53681 -0.53337 -0.52796 -0.52513 -0.51357 -0.50321 -0.44789 -0.43653 -0.43345 -0.42693 -0.42263 -0.41757 -0.40815 -0.40778 -0.40095 -0.39807 -0.38890 -0.38194 -0.37820 -0.37504 -0.34152 -0.33858 -0.33270 -0.33064 -0.32692 -0.32199 -0.31961 -0.00485 0.01746 0.02708 0.03410 0.05748 0.06528 0.07869 0.08380 0.09772 0.10412 0.11746 0.12562 0.13239 0.13360 0.13777 0.14618 0.15270 0.16244 0.16949 0.17205 0.17435 0.18153 0.18270 0.18686 0.20317 0.20627 0.20853 0.21378 0.22245 0.22805 0.22866 0.23555 0.23957 0.24449 0.24833 0.25730 0.26064 0.26379 0.26532 0.27227 0.27322 0.27706 0.28057 0.28696 0.28946 0.29876 0.29913 0.30724 0.31563 0.31676 0.32360 0.32603 0.35129 0.37441 0.37616 0.38010 0.40599 0.40814 0.42428 0.42796 0.44640 0.44982 0.46263 0.48007 0.50128 0.50506 0.51070 0.52561 0.52738 0.53239 0.54551 0.55890 0.56427 0.56823 0.57209 0.57969 0.60090 0.60792 0.61140 0.62014 0.62349 0.64856 0.66506 0.68117 0.69413 0.69825 0.72328 0.77835 0.92331 0.93803 0.95180 0.96231 0.96520 0.97659 0.98251 0.99615 0.99775 1.00594 1.01406 1.02915 1.03753 1.04919 1.05163 1.06181 1.07369 1.07661 1.08881 1.09391 1.10882 1.11315 1.12458 1.12969 1.17944 1.20561 1.23693 1.23813 1.25215 1.27054 1.27552 1.29161 1.30393 1.31457 1.32450 1.32954 1.34307 1.35096 1.36305 1.37313 1.38035 1.38955 1.39862 1.40478 1.40732 1.41668 1.42408 1.43647 1.44790 1.45810 1.47161 1.47272 1.50076 1.50528 1.50927 1.53527 1.54347 1.55455 1.57084 1.58277 1.60131 1.61503 1.62666 1.64004 1.64945 1.65992 1.68959 1.70469 1.70806 1.73157 1.74445 1.76606 1.79075 1.79509 1.82440 1.85745 1.86433 1.98836 2.01069 2.01753 2.03479 2.04369 2.06175 2.13568 2.15204 2.18924 2.20763 2.21861 2.22753 2.23125 2.29212 2.29642 2.33659 2.35091 2.36049 2.38783 2.40274 2.41216 2.46876 2.50195 2.54528 2.56217 2.58207 2.65955 2.67752 2.68099 2.70935 2.72905 2.74068 2.80124 2.80875 2.82157 2.85284 2.87637 2.91965 2.97004 3.07837 3.08675 3.09248 3.09407 3.10470 3.10925 3.11950 3.13373 3.15096 3.15719 3.16143 3.18249 3.18572 3.20234 3.23735 3.28660 3.30120 3.30906 3.32412 3.32978 3.34721 3.36174 3.39015 3.45981 3.60170 3.66822 3.69794 3.70383 3.70788 3.72558 3.74475 3.76797 3.79315 3.80039 3.81041 3.81697 3.83353 3.84415 3.87618 3.89087 3.90432 3.90690 3.92393 3.92602 3.93717 3.94211 3.95162 3.97063 4.00409 4.08183 4.23201 4.25070 4.38497 4.63481 4.65146 4.99567 5.00925 5.01118 5.02562 5.03600 5.04835 5.06245 5.12702 5.36338 5.39094 5.41159 5.41922 5.43684 5.47402 5.48908 5.54655 5.62687 5.63109 5.65768 5.66261 5.68635 5.69874 5.72567 5.75545 6.30669 6.31846 6.35218 6.40264 6.43044 6.44268 6.48618 6.61508 6.64791 14.54414 49.87139 49.90494 49.91313 49.92210 49.92992 49.93556 49.95860 49.99083 66.82645 66.83606 66.85371 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969591 -0.401411 -0.431850 -0.419715 -0.883486 0.567342 0.584480 0.395647 0.316779 -0.896496 0.398333 -0.754972 0.384119 0.453115 0.372240 -0.751178 0.367487 -0.653232 0.335703 -0.708902 0.375478 0.356861 -0.679832 0.373387 0.317021 -0.669247 0.385146 0.297593 -0.00000 -2.33395442e+00 2.96149408e-01 -9.83455572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9323 0.7527 -2.4997 6.4813 -58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915 19.1263 -9.7761 -9.3502 -16.4370 24.0083 -9.4915 -57.0319 29.6356 -16.9755 -32.7900 2.1464 -25.8467 10.2632 13.6537 -14.3479 -17.3980 -1393.1877 -1212.8388 -731.9206 -89.0470 310.3363 -107.9815 -58.5010 75.7298 -49.9362 -469.5791 -383.8183 -337.9155 -41.4043 97.4513 -26.6303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5591486 5.237E-9 2.169E-5 -5.4086652,-14.8020206,20.2106858,1.4833056,-16.8473479,-7.4148181 C01 [X(B1F3H16O8)] 0.6650865 0.954281 -2.2691937 0.000010020 -0.000016124 -0.000081809 -0.000000310 -0.000004134 -0.000003873 0.000003072 -0.000017741 0.000039409 -0.000027429 -0.000008367 0.000015529 0.000004421 0.000062616 0.000022596 -0.000036713 -0.000021541 0.000029746 0.000009566 -0.000014304 -0.000000740 -0.000015224 -0.000006888 0.000007454 -0.000005500 0.000013810 -0.000001621 -0.000015506 -0.000032021 0.000017564 0.000010422 0.000014053 0.000018096 0.000019158 -0.000033916 -0.000023046 -0.000026805 0.000007488 -0.000006489 0.000000522 0.000050768 -0.000016857 0.000025773 0.000011041 -0.000002859 0.000014597 -0.000002096 -0.000007615 -0.000003526 -0.000008764 -0.000000146 0.000004042 0.000007220 -0.000000625 -0.000014009 0.000003260 0.000011386 0.000029568 -0.000043482 0.000010936 -0.000005374 0.000002855 0.000020324 0.000018696 0.000030822 -0.000021285 -0.000008049 0.000011759 -0.000042150 0.000033357 -0.000024935 0.000032612 -0.000012910 0.000003196 -0.000005974 -0.000000623 0.000028459 -0.000027432 -0.000010911 -0.000009242 0.000009500 -0.000000325 -0.000003792 0.000007370 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7689,-1.471,.8299;2.0686,-1.8035,1.1966;.6558,-1.4861,-.5906;-.1663,-2.371,1.3692;.4573,-.1112,1.3599;1.082,.6504,1.0433;-.5059,.2044,1.1762;.6391,1.5102,-2.5481;-2.8077,-1.4675,3.2304;-1.9407,.6422,.8679;-2.0167,.349,-.0722;1.8266,1.8531,.5012;1.051,2.432,.3135;-2.4311,-.028,1.3928;2.1012,1.5253,-.3795;-.2452,1.9289,-2.6229;-.2932,2.3154,-3.5058;-2.8015,-1.5851,2.2719;-1.9345,-1.9749,2.0755;-.5763,3.0979,-.1071;-.5481,2.7847,-1.0346;-1.1404,2.4517,.347;2.0747,.5822,-1.9687;2.8256,.3976,-2.5468;1.7579,-.2792,-1.652;-1.7463,-.2359,-1.7192;-1.2948,.532,-2.1292;-1.0212,-.836,-1.4889; Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 8h2O-BF3/ CONF17 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7689,-1.471,.8299;2.0686,-1.8035,1.1966;.6558,-1.4861,-.5906;-.1663,-2.371,1.3692;.4573,-.1112,1.3599;1.082,.6504,1.0433;-.5059,.2044,1.1762;.6391,1.5102,-2.5481;-2.8077,-1.4675,3.2304;-1.9407,.6422,.8679;-2.0167,.349,-.0722;1.8266,1.8531,.5012;1.051,2.432,.3135;-2.4311,-.028,1.3928;2.1012,1.5253,-.3795;-.2452,1.9289,-2.6229;-.2932,2.3154,-3.5058;-2.8015,-1.5851,2.2719;-1.9345,-1.9749,2.0755;-.5763,3.0979,-.1071;-.5481,2.7847,-1.0346;-1.1404,2.4517,.347;2.0747,.5822,-1.9687;2.8256,.3976,-2.5468;1.7579,-.2792,-1.652;-1.7463,-.2359,-1.7192;-1.2948,.532,-2.1292;-1.0212,-.836,-1.4889; Optimization 8h2O-BF3/ CONF17 water 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF17/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 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3907 1.4251 1.4055 1.4923 1.0347 1.03 1.5148 1.5314 0.9813 1.8049 0.9657 0.9878 0.9824 1.7685 0.9858 0.979 1.8079 1.8261 1.8482 0.965 1.8295 1.8157 0.9706 0.9793 0.9706 0.9655 0.9709 0.9805 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 109.5404 111.565 108.6271 108.8342 110.3049 107.9566 115.8436 114.2778 106.5334 100.3021 99.5044 105.5251 98.4949 101.1803 104.2492 106.5842 106.4137 99.9038 126.7796 121.8852 91.6118 112.043 104.8061 93.6604 94.3944 99.7299 104.2947 91.4372 121.6457 107.5409 126.9625 100.1874 106.2299 101.5858 95.6168 103.8743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 27 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 26 16 8 1 1 7 1 1 1 1 16 8 1 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2054 164.298 167.9936 167.3583 160.0969 164.1075 168.6274 169.4984 174.8441 178.4148 184.2858 185.9478 186.8507 180.9204 168.0054 175.0003 177.3024 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 28 58.4001 -177.1737 -61.6702 62.756 179.5293 -56.0445 -43.3356 64.332 85.447 -166.8854 131.9897 26.2621 5.8818 -99.8458 81.0251 -23.7305 -178.9377 76.3067 -82.4636 21.9303 176.8549 -78.7511 -95.6731 8.9477 5.8376 110.4583 97.5976 -127.7966 -9.907 -1.0108 133.595 -108.5153 -0.2178 -99.5429 -125.3118 135.3631 100.0405 0.7154 132.1894 -4.7257 -127.7862 -7.6527 -144.5678 92.3717 -99.72 123.3649 0.3044 101.2185 4.321 -142.2269 120.8756 -5.2815 -102.1791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00181 0.00207 0.00226 0.00273 0.00295 0.00337 0.00401 0.00512 0.00543 0.00559 0.00628 0.00722 0.00734 0.00749 0.00821 0.00933 0.00953 0.01000 0.01060 0.01114 0.01145 0.01267 0.01329 0.01362 0.01442 0.01519 0.01561 0.01640 0.01754 0.01938 0.02123 0.02169 0.02249 0.02394 0.02634 0.02853 0.02922 0.03499 0.04078 0.04305 0.04489 0.04906 0.05753 0.06121 0.06352 0.06653 0.07215 0.07709 0.08132 0.08935 0.09238 0.13643 0.14215 0.16870 0.20291 0.20876 0.25620 0.29111 0.31031 0.33954 0.36315 0.39563 0.42397 0.43465 0.44163 0.45161 0.46632 0.46825 0.47502 0.49082 0.49608 0.49941 0.50038 0.50903 0.52544 0.52664 0.52765 Angle between quadratic step and forces= 66.22 degrees. 1 2 3 0.00186733 0.00000949 0.00000000 0.00001088 0.00000418 0.00000418 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 R26 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.62808 2.69313 2.65597 2.82012 1.95521 1.94651 2.86260 2.89400 1.85441 3.41085 1.82490 1.86660 1.85644 3.34201 1.86290 1.85001 3.41647 3.45082 3.49252 1.82357 3.45719 3.43125 1.83417 1.85065 1.83417 1.82448 1.83479 1.85293 1.83115 1.91184 1.94718 1.89590 1.89952 1.92518 1.88420 2.02185 1.99452 1.85936 1.75060 1.73668 1.84176 1.71906 1.76593 1.81949 1.86025 1.85727 1.74365 2.21272 2.12730 1.59893 1.95552 1.82921 1.63468 1.64749 1.74061 1.82029 1.59588 2.12312 1.87694 2.21591 1.74860 1.85406 1.77301 1.66883 1.81295 3.03365 3.12772 2.86754 2.93204 2.92095 2.79422 2.86422 2.94310 2.95831 3.05161 3.11393 3.21639 3.24540 3.26116 3.15766 2.93225 3.05433 3.09451 1.01927 -3.09226 -1.07635 1.09530 3.13338 -0.97816 -0.75635 1.12280 1.49133 -2.91270 2.30366 0.45836 0.10266 -1.74264 1.41416 -0.41418 -3.12305 1.33180 -1.43926 0.38276 3.08670 -1.37447 -1.66981 0.15617 0.10188 1.92786 1.70340 -2.23047 -0.17291 -0.01764 2.33167 -1.89395 -0.00380 -1.73735 -2.18710 2.36253 1.74604 0.01249 2.30714 -0.08248 -2.23029 -0.13357 -2.52318 1.61219 -1.74044 2.15312 0.00531 1.76660 0.07542 -2.48233 2.10968 -0.09218 -1.78336 0.00000 -0.00004 0.00002 0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 0.00002 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00033 0.00010 0.00035 -0.00010 -0.00016 0.00016 0.00054 -0.00019 0.00180 -0.00001 -0.00007 -0.00014 0.00070 0.00017 0.00008 -0.00263 0.00085 -0.00055 -0.00000 0.00109 -0.00065 -0.00002 -0.00011 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00005 -0.00011 0.00014 0.00014 -0.00024 -0.00030 -0.00026 -0.00009 -0.00008 0.00040 0.00007 -0.00051 0.00076 -0.00007 0.00002 0.00055 0.00128 0.00202 -0.00263 -0.00115 -0.00027 0.00002 0.00043 0.00117 0.00100 0.00007 0.00088 0.00819 -0.00091 -0.00732 -0.00183 -0.00013 0.00018 -0.00034 -0.00003 -0.00005 -0.00042 -0.00153 0.00024 0.00074 -0.00095 0.00082 -0.00025 0.00093 0.00042 0.00027 0.00108 -0.00012 -0.00021 -0.00027 0.00007 -0.00110 0.00041 0.00100 0.00037 0.00096 0.00034 0.00085 0.00023 0.00052 0.00071 -0.00027 -0.00008 -0.00110 -0.00104 -0.00041 -0.00035 0.00038 0.00031 0.00024 0.00017 0.00019 0.00013 -0.00027 -0.00033 -0.00020 0.00010 0.00058 0.00088 -0.00039 0.00708 0.00046 -0.00010 0.00737 0.00075 -0.00154 -0.00265 -0.00378 -0.00490 -0.00042 -0.00153 0.00422 0.00788 0.00240 0.00089 0.00455 -0.00093 0.00198 0.00564 0.00016 0.00042 0.00060 0.00023 0.00041 -0.00006 0.00013 0.00002 -0.00033 0.00010 0.00035 -0.00010 -0.00016 0.00016 0.00054 -0.00019 0.00180 -0.00001 -0.00007 -0.00014 0.00070 0.00017 0.00007 -0.00263 0.00085 -0.00055 -0.00000 0.00110 -0.00065 -0.00002 -0.00011 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00005 -0.00011 0.00014 0.00014 -0.00024 -0.00030 -0.00026 -0.00009 -0.00008 0.00040 0.00007 -0.00051 0.00076 -0.00007 0.00002 0.00054 0.00128 0.00202 -0.00263 -0.00115 -0.00027 0.00002 0.00043 0.00117 0.00100 0.00007 0.00088 0.00821 -0.00091 -0.00733 -0.00184 -0.00016 0.00018 -0.00035 -0.00003 -0.00005 -0.00042 -0.00153 0.00023 0.00075 -0.00095 0.00081 -0.00025 0.00093 0.00042 0.00027 0.00108 -0.00012 -0.00021 -0.00027 0.00008 -0.00109 0.00041 0.00100 0.00037 0.00096 0.00034 0.00085 0.00023 0.00052 0.00071 -0.00027 -0.00008 -0.00110 -0.00104 -0.00041 -0.00035 0.00038 0.00031 0.00024 0.00017 0.00019 0.00013 -0.00027 -0.00033 -0.00020 0.00010 0.00058 0.00088 -0.00039 0.00706 0.00047 -0.00010 0.00735 0.00076 -0.00154 -0.00265 -0.00379 -0.00490 -0.00042 -0.00153 0.00422 0.00787 0.00239 0.00089 0.00455 -0.00094 0.00199 0.00564 0.00016 0.00042 0.00060 0.00022 0.00041 -0.00005 0.00013 2.62810 2.69280 2.65607 2.82047 1.95511 1.94635 2.86276 2.89454 1.85422 3.41265 1.82489 1.86653 1.85630 3.34271 1.86307 1.85009 3.41384 3.45167 3.49197 1.82357 3.45829 3.43060 1.83415 1.85054 1.83411 1.82450 1.83478 1.85294 1.83116 1.91186 1.94723 1.89579 1.89966 1.92532 1.88396 2.02155 1.99426 1.85927 1.75052 1.73708 1.84184 1.71855 1.76669 1.81942 1.86026 1.85781 1.74494 2.21474 2.12467 1.59777 1.95525 1.82923 1.63512 1.64866 1.74161 1.82035 1.59676 2.13133 1.87603 2.20859 1.74676 1.85390 1.77319 1.66848 1.81292 3.03359 3.12730 2.86601 2.93228 2.92170 2.79326 2.86503 2.94285 2.95924 3.05203 3.11419 3.21747 3.24528 3.26095 3.15738 2.93232 3.05324 3.09493 1.02027 -3.09189 -1.07539 1.09563 3.13423 -0.97793 -0.75583 1.12351 1.49106 -2.91278 2.30255 0.45732 0.10224 -1.74299 1.41454 -0.41387 -3.12281 1.33198 -1.43907 0.38289 3.08643 -1.37480 -1.67001 0.15626 0.10247 1.92874 1.70301 -2.22341 -0.17244 -0.01774 2.33903 -1.89319 -0.00534 -1.74000 -2.19089 2.35763 1.74562 0.01096 2.31136 -0.07460 -2.22790 -0.13267 -2.51864 1.61126 -1.73846 2.15877 0.00547 1.76701 0.07602 -2.48210 2.11009 -0.09223 -1.78323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.012255 0.001867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.507077e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.5378635962 28 28 28 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) -0.0318804052 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390720 0.000000 1.425142 2.300208 0.000000 1.405480 2.312217 2.302102 0.000000 1.492341 2.342435 2.394615 2.344298 0.000000 2.154936 2.649212 2.723181 3.285297 1.034655 0.000000 2.133576 3.264989 2.707234 2.604883 1.030049 1.654714 0.000000 4.507300 5.200675 3.579088 5.572952 4.234885 3.719340 4.109388 0.000000 4.307513 5.294105 5.157174 3.355263 3.999839 4.939550 3.509032 7.357923 0.000000 3.436411 4.707822 3.660386 3.532570 2.561191 3.027812 1.531436 4.367879 3.283866 0.000000 3.447556 4.788763 3.282981 3.591629 2.895337 3.307140 1.965206 3.812064 3.851331 0.987765 0.000000 3.503745 3.730010 3.703084 4.750548 2.543732 1.514823 2.934977 3.290239 6.320710 3.974019 4.166718 0.000000 3.947115 4.444651 4.040445 5.066070 2.813371 1.925537 2.851371 3.034543 6.213208 3.530022 3.728085 0.985805 0.000000 3.555163 4.841275 3.948265 3.258797 2.889728 3.595033 1.951209 5.227164 2.364497 0.982384 1.568507 4.739271 4.397859 0.000000 3.495007 3.683169 3.346932 4.835273 2.899230 1.956577 3.310833 2.615504 6.788587 4.321160 4.293567 0.978984 1.550907 5.108300 0.000000 4.950756 5.820075 4.074804 5.867897 4.529674 4.103316 4.180365 0.981312 7.236257 4.088561 3.484285 3.749405 3.249044 4.973279 3.271346 0.000000 5.853529 6.682532 4.883668 6.763452 5.488752 5.035655 5.140364 1.560370 8.124671 4.964251 4.315894 4.556653 4.050693 5.835995 4.016404 0.964993 0.000000 3.852277 4.992129 4.489598 2.894288 3.691020 4.646336 3.110063 6.682177 0.965693 2.769985 3.138708 6.031173 5.900321 1.826097 6.382782 6.545378 7.408632 0.000000 3.018947 4.102047 3.749247 1.944895 3.115486 4.130025 2.756627 6.336204 1.534174 2.882212 3.165378 5.592629 5.607005 2.122030 5.879171 6.337846 7.228537 0.970603 0.000000 4.854153 5.720074 4.771251 5.679507 3.676772 3.172390 3.166126 3.155380 6.079595 2.973714 3.103661 2.773690 1.807920 3.932072 3.117105 2.793824 3.499081 5.704541 5.686990 0.000000 4.829280 5.733832 4.459363 5.701332 3.889756 3.395606 3.398147 2.307491 6.432528 3.185806 3.002627 2.977471 2.121076 4.165224 3.005654 1.829469 2.528284 5.925015 5.852213 0.979321 0.000000 4.389321 5.396854 4.428463 5.025142 3.185378 2.944272 2.477981 3.526292 5.143341 2.046002 2.316262 3.030650 2.191751 2.984661 3.448738 3.145648 3.947229 4.770735 4.817950 0.970604 1.539653 0.000000 3.708488 3.963661 2.861843 4.988446 3.765103 3.172036 4.085673 1.804943 7.420901 4.916630 4.515547 2.788720 3.111005 5.654555 1.848165 2.761099 3.312658 6.815923 6.242430 4.101468 3.550003 4.381116 0.000000 4.373089 4.408058 3.476072 5.652552 4.596710 3.999042 4.999718 2.453272 8.281848 5.868357 5.438141 3.522298 3.933125 6.582883 2.548270 3.432286 3.784774 7.669096 7.046503 4.981616 4.400754 5.321871 0.965472 0.000000 2.925428 3.245635 1.948746 4.147911 3.284939 2.930023 3.654769 2.292788 6.789278 4.569276 4.139741 3.031067 3.422517 5.184717 2.234543 3.135455 3.791562 6.155476 5.513909 4.386344 3.884105 4.455749 0.970932 1.548819 0.000000 3.788159 5.051026 2.933724 4.073518 3.788409 4.051701 3.180600 3.070225 5.209836 2.738995 1.768515 4.696724 4.367462 3.193270 4.438434 2.784979 3.436944 4.343155 4.178448 3.883534 3.320887 3.443727 3.915555 4.689203 3.505133 0.000000 4.126425 5.275212 3.200702 4.683955 3.956897 3.965867 3.414043 2.207444 5.917097 3.067911 2.187605 4.290383 3.883338 3.742888 3.947306 1.815740 2.465601 5.110934 4.936881 3.345035 2.613568 3.137001 3.373735 4.143733 3.194531 0.980531 0.000000 2.997490 4.206532 2.010423 3.354991 3.290425 3.611779 2.907099 3.063231 5.085536 2.930063 2.098111 4.393342 4.268832 3.308356 4.068877 3.087505 3.811728 4.227830 3.851802 4.193211 3.679639 3.767448 3.438903 4.175985 2.839023 0.969004 1.534954 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3413,1.2773,-.069;1.4485,2.5948,.3633;.4624,1.2131,-1.1889;2.5908,.7529,-.4421;.8113,.449,1.0535;-.1084,.736,1.4307;.7402,-.5564,.8411;-2.9214,.0801,-.9125;3.9028,-2.0759,.7966;.6345,-2.0407,.479;.2534,-1.9741,-.4298;-1.5201,.9673,1.9292;-1.8328,.0325,1.9197;1.5869,-2.2445,.3505;-1.9368,1.3688,1.1395;-3.017,-.8954,-.9601;-3.8495,-1.0686,-1.4163;3.3624,-2.0015,-.0003;3.2666,-1.0468,-.1467;-2.1185,-1.7151,1.5551;-2.5066,-1.5451,.6722;-1.2082,-1.9944,1.367;-2.2934,1.7492,-.6336;-2.7493,2.5264,-.9803;-1.3897,1.7846,-.9867;-.4776,-1.4582,-1.9553;-1.4135,-1.331,-1.6922;-.108,-.5626,-1.9395; 0.6583457 0.4728818 0.3824393 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559148589585 -936.559148590 1 9.334991448213e+02 -4.131880938964e+03 1.305305930161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D+01 1.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.86D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.22D-02 2.19D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.31D-04 1.07D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.63D-07 4.01D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.30D-10 1.19D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.67D-13 4.31D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.93D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.362 -1.901 106.260 0.475 -0.291 99.727 102.158 -2.039 100.332 1.261 -0.589 93.661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8006.300S Fri May 5 11:41:02 2023 -24.66004 -24.65789 -24.65222 -19.16707 -19.14331 -19.13391 -19.13359 -19.12977 -19.12954 -19.12311 -19.12145 -6.87607 -1.21391 -1.17092 -1.16855 -1.06746 -1.03530 -1.02783 -1.02202 -1.01853 -1.01411 -1.00720 -0.99995 -0.59936 -0.57903 -0.55879 -0.54898 -0.54575 -0.53909 -0.53681 -0.53337 -0.52796 -0.52513 -0.51357 -0.50321 -0.44789 -0.43653 -0.43345 -0.42693 -0.42263 -0.41757 -0.40815 -0.40778 -0.40095 -0.39807 -0.38890 -0.38194 -0.37820 -0.37504 -0.34152 -0.33858 -0.33270 -0.33064 -0.32692 -0.32199 -0.31961 -0.00485 0.01746 0.02708 0.03410 0.05748 0.06528 0.07869 0.08380 0.09772 0.10412 0.11746 0.12562 0.13239 0.13360 0.13777 0.14618 0.15270 0.16244 0.16949 0.17205 0.17435 0.18153 0.18270 0.18686 0.20317 0.20627 0.20853 0.21378 0.22245 0.22805 0.22866 0.23555 0.23957 0.24449 0.24833 0.25730 0.26064 0.26379 0.26532 0.27227 0.27322 0.27706 0.28057 0.28696 0.28946 0.29876 0.29913 0.30724 0.31563 0.31676 0.32360 0.32603 0.35129 0.37441 0.37616 0.38010 0.40599 0.40814 0.42428 0.42796 0.44640 0.44982 0.46263 0.48007 0.50128 0.50506 0.51070 0.52561 0.52738 0.53239 0.54551 0.55890 0.56427 0.56823 0.57209 0.57969 0.60090 0.60792 0.61140 0.62014 0.62349 0.64856 0.66506 0.68117 0.69413 0.69825 0.72328 0.77835 0.92331 0.93803 0.95180 0.96231 0.96520 0.97659 0.98251 0.99615 0.99775 1.00594 1.01406 1.02915 1.03753 1.04919 1.05163 1.06181 1.07369 1.07661 1.08881 1.09391 1.10882 1.11315 1.12458 1.12969 1.17944 1.20561 1.23693 1.23813 1.25215 1.27054 1.27552 1.29161 1.30393 1.31457 1.32450 1.32954 1.34307 1.35096 1.36305 1.37313 1.38035 1.38955 1.39862 1.40478 1.40732 1.41668 1.42408 1.43647 1.44790 1.45810 1.47161 1.47272 1.50076 1.50528 1.50927 1.53527 1.54347 1.55455 1.57084 1.58277 1.60131 1.61503 1.62666 1.64004 1.64945 1.65992 1.68959 1.70469 1.70806 1.73157 1.74445 1.76606 1.79075 1.79509 1.82440 1.85745 1.86433 1.98836 2.01069 2.01753 2.03479 2.04369 2.06175 2.13568 2.15204 2.18924 2.20763 2.21861 2.22753 2.23125 2.29212 2.29642 2.33659 2.35091 2.36049 2.38783 2.40274 2.41216 2.46876 2.50195 2.54528 2.56217 2.58207 2.65955 2.67752 2.68099 2.70935 2.72905 2.74068 2.80124 2.80875 2.82157 2.85284 2.87637 2.91965 2.97004 3.07837 3.08675 3.09248 3.09407 3.10470 3.10925 3.11950 3.13373 3.15096 3.15719 3.16143 3.18249 3.18572 3.20234 3.23735 3.28660 3.30120 3.30906 3.32412 3.32978 3.34721 3.36174 3.39015 3.45981 3.60170 3.66822 3.69794 3.70383 3.70788 3.72558 3.74475 3.76797 3.79315 3.80039 3.81041 3.81697 3.83353 3.84415 3.87618 3.89087 3.90432 3.90690 3.92393 3.92602 3.93717 3.94211 3.95162 3.97063 4.00409 4.08183 4.23201 4.25070 4.38497 4.63481 4.65146 4.99567 5.00925 5.01118 5.02562 5.03600 5.04835 5.06245 5.12702 5.36338 5.39094 5.41159 5.41922 5.43684 5.47402 5.48908 5.54655 5.62687 5.63109 5.65768 5.66261 5.68635 5.69874 5.72567 5.75545 6.30669 6.31846 6.35218 6.40264 6.43044 6.44268 6.48618 6.61508 6.64791 14.54414 49.87139 49.90494 49.91313 49.92210 49.92992 49.93556 49.95860 49.99083 66.82645 66.83606 66.85371 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969591 -0.401411 -0.431850 -0.419714 -0.883486 0.567342 0.584480 0.395647 0.316779 -0.896496 0.398333 -0.754972 0.384118 0.453115 0.372240 -0.751177 0.367487 -0.653232 0.335703 -0.708902 0.375478 0.356861 -0.679832 0.373387 0.317021 -0.669248 0.385146 0.297593 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.969591 -0.401411 -0.431850 -0.419714 0.268336 -0.045048 0.001387 0.011956 -0.000750 0.023437 0.010575 0.013491 0.00000 -2.33395460e+00 2.96149701e-01 -9.83455358e-01 1.08361743e+02 -1.90074091e+00 1.06260338e+02 4.74614869e-01 -2.90521132e-01 9.97274622e+01 -10.7779 0.0002 0.0007 0.0008 10.3373 22.4334 38.6700 48.0924 55.1394 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 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8767 47.8943 54.9036 59.2180 80.6773 83.1423 97.5994 110.0080 117.4933 123.8465 133.2464 137.0684 177.5933 182.1036 198.6732 204.4923 214.0698 217.7249 232.6407 235.9992 244.5277 249.5639 253.3345 268.0310 308.3611 325.5304 352.4034 373.7634 425.3423 466.2521 470.5503 474.0109 476.5121 483.2429 494.9879 510.8323 511.7035 522.5922 554.4945 628.0619 702.6329 716.5804 737.8024 740.4139 766.0667 777.4971 828.5137 840.8969 927.6190 983.4696 1037.1385 1046.9556 1200.8410 1349.9918 1584.2251 1604.9567 1605.1476 1638.1796 1647.8004 1653.9233 1661.0875 1747.1659 2420.0182 2615.2220 3341.9608 3391.1008 3457.4657 3462.6404 3493.0132 3534.0702 3535.8331 3705.5685 3714.7555 3715.0986 3759.1503 3832.7660 3834.4120 3839.0957 8.3297 6.8653 6.7663 6.9299 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 195.8014096 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3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF17 water 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.5378635962 28 28 28 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) -0.0318804052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390720 0.000000 1.425142 2.300208 0.000000 1.405480 2.312217 2.302102 0.000000 1.492341 2.342435 2.394615 2.344298 0.000000 2.154936 2.649212 2.723181 3.285297 1.034655 0.000000 2.133576 3.264989 2.707234 2.604883 1.030049 1.654714 0.000000 4.507300 5.200675 3.579088 5.572952 4.234885 3.719340 4.109388 0.000000 4.307513 5.294105 5.157174 3.355263 3.999839 4.939550 3.509032 7.357923 0.000000 3.436411 4.707822 3.660386 3.532570 2.561191 3.027812 1.531436 4.367879 3.283866 0.000000 3.447556 4.788763 3.282981 3.591629 2.895337 3.307140 1.965206 3.812064 3.851331 0.987765 0.000000 3.503745 3.730010 3.703084 4.750548 2.543732 1.514823 2.934977 3.290239 6.320710 3.974019 4.166718 0.000000 3.947115 4.444651 4.040445 5.066070 2.813371 1.925537 2.851371 3.034543 6.213208 3.530022 3.728085 0.985805 0.000000 3.555163 4.841275 3.948265 3.258797 2.889728 3.595033 1.951209 5.227164 2.364497 0.982384 1.568507 4.739271 4.397859 0.000000 3.495007 3.683169 3.346932 4.835273 2.899230 1.956577 3.310833 2.615504 6.788587 4.321160 4.293567 0.978984 1.550907 5.108300 0.000000 4.950756 5.820075 4.074804 5.867897 4.529674 4.103316 4.180365 0.981312 7.236257 4.088561 3.484285 3.749405 3.249044 4.973279 3.271346 0.000000 5.853529 6.682532 4.883668 6.763452 5.488752 5.035655 5.140364 1.560370 8.124671 4.964251 4.315894 4.556653 4.050693 5.835995 4.016404 0.964993 0.000000 3.852277 4.992129 4.489598 2.894288 3.691020 4.646336 3.110063 6.682177 0.965693 2.769985 3.138708 6.031173 5.900321 1.826097 6.382782 6.545378 7.408632 0.000000 3.018947 4.102047 3.749247 1.944895 3.115486 4.130025 2.756627 6.336204 1.534174 2.882212 3.165378 5.592629 5.607005 2.122030 5.879171 6.337846 7.228537 0.970603 0.000000 4.854153 5.720074 4.771251 5.679507 3.676772 3.172390 3.166126 3.155380 6.079595 2.973714 3.103661 2.773690 1.807920 3.932072 3.117105 2.793824 3.499081 5.704541 5.686990 0.000000 4.829280 5.733832 4.459363 5.701332 3.889756 3.395606 3.398147 2.307491 6.432528 3.185806 3.002627 2.977471 2.121076 4.165224 3.005654 1.829469 2.528284 5.925015 5.852213 0.979321 0.000000 4.389321 5.396854 4.428463 5.025142 3.185378 2.944272 2.477981 3.526292 5.143341 2.046002 2.316262 3.030650 2.191751 2.984661 3.448738 3.145648 3.947229 4.770735 4.817950 0.970604 1.539653 0.000000 3.708488 3.963661 2.861843 4.988446 3.765103 3.172036 4.085673 1.804943 7.420901 4.916630 4.515547 2.788720 3.111005 5.654555 1.848165 2.761099 3.312658 6.815923 6.242430 4.101468 3.550003 4.381116 0.000000 4.373089 4.408058 3.476072 5.652552 4.596710 3.999042 4.999718 2.453272 8.281848 5.868357 5.438141 3.522298 3.933125 6.582883 2.548270 3.432286 3.784774 7.669096 7.046503 4.981616 4.400754 5.321871 0.965472 0.000000 2.925428 3.245635 1.948746 4.147911 3.284939 2.930023 3.654769 2.292788 6.789278 4.569276 4.139741 3.031067 3.422517 5.184717 2.234543 3.135455 3.791562 6.155476 5.513909 4.386344 3.884105 4.455749 0.970932 1.548819 0.000000 3.788159 5.051026 2.933724 4.073518 3.788409 4.051701 3.180600 3.070225 5.209836 2.738995 1.768515 4.696724 4.367462 3.193270 4.438434 2.784979 3.436944 4.343155 4.178448 3.883534 3.320887 3.443727 3.915555 4.689203 3.505133 0.000000 4.126425 5.275212 3.200702 4.683955 3.956897 3.965867 3.414043 2.207444 5.917097 3.067911 2.187605 4.290383 3.883338 3.742888 3.947306 1.815740 2.465601 5.110934 4.936881 3.345035 2.613568 3.137001 3.373735 4.143733 3.194531 0.980531 0.000000 2.997490 4.206532 2.010423 3.354991 3.290425 3.611779 2.907099 3.063231 5.085536 2.930063 2.098111 4.393342 4.268832 3.308356 4.068877 3.087505 3.811728 4.227830 3.851802 4.193211 3.679639 3.767448 3.438903 4.175985 2.839023 0.969004 1.534954 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3413,1.2773,-.069;1.4485,2.5948,.3633;.4624,1.2131,-1.1889;2.5908,.7529,-.4421;.8113,.449,1.0535;-.1084,.736,1.4307;.7402,-.5564,.8411;-2.9214,.0801,-.9125;3.9028,-2.0759,.7966;.6345,-2.0407,.479;.2534,-1.9741,-.4298;-1.5201,.9673,1.9292;-1.8328,.0325,1.9197;1.5869,-2.2445,.3505;-1.9368,1.3688,1.1395;-3.017,-.8954,-.9601;-3.8495,-1.0686,-1.4163;3.3624,-2.0015,-.0003;3.2666,-1.0468,-.1467;-2.1185,-1.7151,1.5551;-2.5066,-1.5451,.6722;-1.2082,-1.9944,1.367;-2.2934,1.7492,-.6336;-2.7493,2.5264,-.9803;-1.3897,1.7846,-.9867;-.4776,-1.4582,-1.9553;-1.4135,-1.331,-1.6922;-.108,-.5626,-1.9395; 0.6583457 0.4728818 0.3824393 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559148589574 -936.559148590 1 9.334991582922e+02 -4.131880944649e+03 1.305305922375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT108.700S Fri May 5 11:41:16 2023 -24.66004 -24.65789 -24.65222 -19.16707 -19.14331 -19.13391 -19.13359 -19.12977 -19.12954 -19.12311 -19.12145 -6.87607 -1.21391 -1.17092 -1.16855 -1.06746 -1.03530 -1.02783 -1.02202 -1.01853 -1.01411 -1.00720 -0.99995 -0.59936 -0.57903 -0.55879 -0.54898 -0.54575 -0.53909 -0.53681 -0.53337 -0.52796 -0.52513 -0.51357 -0.50321 -0.44789 -0.43653 -0.43345 -0.42693 -0.42263 -0.41757 -0.40815 -0.40778 -0.40095 -0.39807 -0.38890 -0.38194 -0.37820 -0.37504 -0.34152 -0.33858 -0.33270 -0.33064 -0.32692 -0.32199 -0.31961 -0.00485 0.01746 0.02708 0.03410 0.05748 0.06528 0.07869 0.08380 0.09772 0.10412 0.11746 0.12562 0.13239 0.13360 0.13777 0.14618 0.15270 0.16244 0.16949 0.17205 0.17435 0.18153 0.18270 0.18686 0.20317 0.20627 0.20853 0.21378 0.22245 0.22805 0.22866 0.23555 0.23957 0.24449 0.24833 0.25730 0.26064 0.26379 0.26532 0.27227 0.27322 0.27706 0.28057 0.28696 0.28946 0.29876 0.29913 0.30724 0.31563 0.31676 0.32360 0.32603 0.35129 0.37441 0.37616 0.38010 0.40599 0.40814 0.42428 0.42796 0.44640 0.44982 0.46263 0.48007 0.50128 0.50506 0.51070 0.52561 0.52738 0.53239 0.54551 0.55890 0.56427 0.56823 0.57209 0.57969 0.60090 0.60792 0.61140 0.62014 0.62349 0.64856 0.66506 0.68117 0.69413 0.69825 0.72328 0.77835 0.92331 0.93803 0.95180 0.96231 0.96520 0.97659 0.98251 0.99615 0.99775 1.00594 1.01406 1.02915 1.03753 1.04919 1.05163 1.06181 1.07369 1.07661 1.08881 1.09391 1.10882 1.11315 1.12458 1.12969 1.17944 1.20561 1.23693 1.23813 1.25215 1.27054 1.27552 1.29161 1.30393 1.31457 1.32450 1.32954 1.34307 1.35096 1.36305 1.37313 1.38035 1.38955 1.39862 1.40478 1.40732 1.41668 1.42408 1.43647 1.44790 1.45810 1.47161 1.47272 1.50076 1.50528 1.50927 1.53527 1.54347 1.55455 1.57084 1.58277 1.60131 1.61503 1.62666 1.64004 1.64945 1.65992 1.68959 1.70469 1.70806 1.73157 1.74445 1.76606 1.79075 1.79509 1.82440 1.85745 1.86433 1.98836 2.01069 2.01753 2.03479 2.04369 2.06175 2.13568 2.15204 2.18924 2.20763 2.21861 2.22753 2.23125 2.29212 2.29642 2.33659 2.35091 2.36049 2.38783 2.40274 2.41216 2.46876 2.50195 2.54528 2.56217 2.58207 2.65955 2.67752 2.68099 2.70935 2.72905 2.74068 2.80124 2.80875 2.82157 2.85284 2.87637 2.91965 2.97004 3.07837 3.08675 3.09248 3.09407 3.10470 3.10925 3.11950 3.13373 3.15096 3.15719 3.16143 3.18249 3.18572 3.20234 3.23735 3.28660 3.30120 3.30906 3.32412 3.32978 3.34721 3.36174 3.39015 3.45981 3.60170 3.66822 3.69794 3.70383 3.70788 3.72558 3.74475 3.76797 3.79315 3.80039 3.81041 3.81697 3.83353 3.84415 3.87618 3.89087 3.90432 3.90690 3.92393 3.92602 3.93717 3.94211 3.95162 3.97063 4.00409 4.08183 4.23201 4.25070 4.38497 4.63481 4.65146 4.99567 5.00925 5.01118 5.02562 5.03600 5.04835 5.06245 5.12702 5.36338 5.39094 5.41159 5.41922 5.43684 5.47402 5.48908 5.54655 5.62687 5.63109 5.65768 5.66261 5.68635 5.69874 5.72567 5.75545 6.30669 6.31846 6.35218 6.40264 6.43044 6.44268 6.48618 6.61508 6.64791 14.54414 49.87139 49.90494 49.91313 49.92210 49.92992 49.93556 49.95860 49.99083 66.82645 66.83606 66.85371 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969591 -0.401411 -0.431850 -0.419715 -0.883486 0.567342 0.584480 0.395647 0.316779 -0.896496 0.398333 -0.754972 0.384119 0.453115 0.372240 -0.751178 0.367487 -0.653232 0.335703 -0.708902 0.375478 0.356861 -0.679832 0.373387 0.317021 -0.669247 0.385146 0.297593 -0.00000 -5.9323 0.7527 -2.4997 6.4813 -58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915 19.1263 -9.7761 -9.3502 -16.4370 24.0083 -9.4915 -57.0319 29.6356 -16.9755 -32.7900 2.1464 -25.8467 10.2632 13.6537 -14.3479 -17.3980 -1393.1876 -1212.8388 -731.9206 -89.0471 310.3363 -107.9815 -58.5010 75.7298 -49.9362 -469.5790 -383.8183 -337.9155 -41.4043 97.4513 -26.6303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591486 RMSD=2.325e-09 Dipole=0.6650863,0.954281,-2.2691939 Quadrupole=-5.4086663,-14.8020206,20.2106868,1.4833056,-16.8473481,-7.4148193 PG=C01 [X(B1F3H16O8)] 0 0.7689306493 -1.4709966253 0.8299217679 0 2.0685824676 -1.803517817 1.1965784978 0 0.6557719344 -1.4860737121 -0.5906408509 0 -0.1662603293 -2.371001059 1.3691647547 0 0.4572798701 -0.1111685212 1.3598501942 0 1.0820486429 0.6503703256 1.0432536447 0 -0.5058847128 0.2044308589 1.1762396201 0 0.6391452979 1.5102369321 -2.5481189312 0 -2.8077022808 -1.4674893825 3.2304114777 0 -1.940672324 0.6421827682 0.8679296737 0 -2.0166593104 0.3489564946 -0.0722423473 0 1.8265564359 1.8530939945 0.5011716813 0 1.0510186789 2.4320152831 0.3135479284 0 -2.4310611819 -0.0279523282 1.392825958 0 2.1011851982 1.5252616185 -0.3794612694 0 -0.2452182246 1.9288970926 -2.6229342446 0 -0.2931718624 2.3154224291 -3.5058332141 0 -2.8014547599 -1.5850733488 2.2719237653 0 -1.9345340986 -1.9748583045 2.0754903394 0 -0.5762960995 3.0979280041 -0.1071430447 0 -0.5480693791 2.7847090021 -1.0345947517 0 -1.140388375 2.4516838941 0.3469931436 0 2.0747040737 0.5822003469 -1.9686894652 0 2.8256131572 0.3976283376 -2.5467935271 0 1.7579117787 -0.2792095966 -1.6519501232 0 -1.7463072178 -0.2358539626 -1.7192249942 0 -1.2948360679 0.5319546796 -2.1292060578 0 -1.0212025735 -0.8359893719 -1.4889430093 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7689,-1.471,.8299;2.0686,-1.8035,1.1966;.6558,-1.4861,-.5906;-.1663,-2.371,1.3692;.4573,-.1112,1.3599;1.082,.6504,1.0433;-.5059,.2044,1.1762;.6391,1.5102,-2.5481;-2.8077,-1.4675,3.2304;-1.9407,.6422,.8679;-2.0167,.349,-.0722;1.8266,1.8531,.5012;1.051,2.432,.3135;-2.4311,-.028,1.3928;2.1012,1.5253,-.3795;-.2452,1.9289,-2.6229;-.2932,2.3154,-3.5058;-2.8015,-1.5851,2.2719;-1.9345,-1.9749,2.0755;-.5763,3.0979,-.1071;-.5481,2.7847,-1.0346;-1.1404,2.4517,.347;2.0747,.5822,-1.9687;2.8256,.3976,-2.5468;1.7579,-.2792,-1.652;-1.7463,-.2359,-1.7192;-1.2948,.532,-2.1292;-1.0212,-.836,-1.4889; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 8h2O-BF3/ CONF17 water 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.5378635962 28 28 28 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) -0.0318804052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390720 0.000000 1.425142 2.300208 0.000000 1.405480 2.312217 2.302102 0.000000 1.492341 2.342435 2.394615 2.344298 0.000000 2.154936 2.649212 2.723181 3.285297 1.034655 0.000000 2.133576 3.264989 2.707234 2.604883 1.030049 1.654714 0.000000 4.507300 5.200675 3.579088 5.572952 4.234885 3.719340 4.109388 0.000000 4.307513 5.294105 5.157174 3.355263 3.999839 4.939550 3.509032 7.357923 0.000000 3.436411 4.707822 3.660386 3.532570 2.561191 3.027812 1.531436 4.367879 3.283866 0.000000 3.447556 4.788763 3.282981 3.591629 2.895337 3.307140 1.965206 3.812064 3.851331 0.987765 0.000000 3.503745 3.730010 3.703084 4.750548 2.543732 1.514823 2.934977 3.290239 6.320710 3.974019 4.166718 0.000000 3.947115 4.444651 4.040445 5.066070 2.813371 1.925537 2.851371 3.034543 6.213208 3.530022 3.728085 0.985805 0.000000 3.555163 4.841275 3.948265 3.258797 2.889728 3.595033 1.951209 5.227164 2.364497 0.982384 1.568507 4.739271 4.397859 0.000000 3.495007 3.683169 3.346932 4.835273 2.899230 1.956577 3.310833 2.615504 6.788587 4.321160 4.293567 0.978984 1.550907 5.108300 0.000000 4.950756 5.820075 4.074804 5.867897 4.529674 4.103316 4.180365 0.981312 7.236257 4.088561 3.484285 3.749405 3.249044 4.973279 3.271346 0.000000 5.853529 6.682532 4.883668 6.763452 5.488752 5.035655 5.140364 1.560370 8.124671 4.964251 4.315894 4.556653 4.050693 5.835995 4.016404 0.964993 0.000000 3.852277 4.992129 4.489598 2.894288 3.691020 4.646336 3.110063 6.682177 0.965693 2.769985 3.138708 6.031173 5.900321 1.826097 6.382782 6.545378 7.408632 0.000000 3.018947 4.102047 3.749247 1.944895 3.115486 4.130025 2.756627 6.336204 1.534174 2.882212 3.165378 5.592629 5.607005 2.122030 5.879171 6.337846 7.228537 0.970603 0.000000 4.854153 5.720074 4.771251 5.679507 3.676772 3.172390 3.166126 3.155380 6.079595 2.973714 3.103661 2.773690 1.807920 3.932072 3.117105 2.793824 3.499081 5.704541 5.686990 0.000000 4.829280 5.733832 4.459363 5.701332 3.889756 3.395606 3.398147 2.307491 6.432528 3.185806 3.002627 2.977471 2.121076 4.165224 3.005654 1.829469 2.528284 5.925015 5.852213 0.979321 0.000000 4.389321 5.396854 4.428463 5.025142 3.185378 2.944272 2.477981 3.526292 5.143341 2.046002 2.316262 3.030650 2.191751 2.984661 3.448738 3.145648 3.947229 4.770735 4.817950 0.970604 1.539653 0.000000 3.708488 3.963661 2.861843 4.988446 3.765103 3.172036 4.085673 1.804943 7.420901 4.916630 4.515547 2.788720 3.111005 5.654555 1.848165 2.761099 3.312658 6.815923 6.242430 4.101468 3.550003 4.381116 0.000000 4.373089 4.408058 3.476072 5.652552 4.596710 3.999042 4.999718 2.453272 8.281848 5.868357 5.438141 3.522298 3.933125 6.582883 2.548270 3.432286 3.784774 7.669096 7.046503 4.981616 4.400754 5.321871 0.965472 0.000000 2.925428 3.245635 1.948746 4.147911 3.284939 2.930023 3.654769 2.292788 6.789278 4.569276 4.139741 3.031067 3.422517 5.184717 2.234543 3.135455 3.791562 6.155476 5.513909 4.386344 3.884105 4.455749 0.970932 1.548819 0.000000 3.788159 5.051026 2.933724 4.073518 3.788409 4.051701 3.180600 3.070225 5.209836 2.738995 1.768515 4.696724 4.367462 3.193270 4.438434 2.784979 3.436944 4.343155 4.178448 3.883534 3.320887 3.443727 3.915555 4.689203 3.505133 0.000000 4.126425 5.275212 3.200702 4.683955 3.956897 3.965867 3.414043 2.207444 5.917097 3.067911 2.187605 4.290383 3.883338 3.742888 3.947306 1.815740 2.465601 5.110934 4.936881 3.345035 2.613568 3.137001 3.373735 4.143733 3.194531 0.980531 0.000000 2.997490 4.206532 2.010423 3.354991 3.290425 3.611779 2.907099 3.063231 5.085536 2.930063 2.098111 4.393342 4.268832 3.308356 4.068877 3.087505 3.811728 4.227830 3.851802 4.193211 3.679639 3.767448 3.438903 4.175985 2.839023 0.969004 1.534954 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3413,1.2773,-.069;1.4485,2.5948,.3633;.4624,1.2131,-1.1889;2.5908,.7529,-.4421;.8113,.449,1.0535;-.1084,.736,1.4307;.7402,-.5564,.8411;-2.9214,.0801,-.9125;3.9028,-2.0759,.7966;.6345,-2.0407,.479;.2534,-1.9741,-.4298;-1.5201,.9673,1.9292;-1.8328,.0325,1.9197;1.5869,-2.2445,.3505;-1.9368,1.3688,1.1395;-3.017,-.8954,-.9601;-3.8495,-1.0686,-1.4163;3.3624,-2.0015,-.0003;3.2666,-1.0468,-.1467;-2.1185,-1.7151,1.5551;-2.5066,-1.5451,.6722;-1.2082,-1.9944,1.367;-2.2934,1.7492,-.6336;-2.7493,2.5264,-.9803;-1.3897,1.7846,-.9867;-.4776,-1.4582,-1.9553;-1.4135,-1.331,-1.6922;-.108,-.5626,-1.9395; 0.6583457 0.4728818 0.3824393 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559148589573 -936.559148590 1 9.334991582922e+02 -4.131880944649e+03 1.305305922375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7902 159.15 0.0311 0.000 55 57 0.58456 55 59 -0.10069 56 57 0.35409 -936.272863524 2 Singlet-A 7.8252 158.44 0.0310 0.000 55 57 -0.35053 56 57 0.58081 3 Singlet-A 7.9480 155.99 0.0611 0.000 54 57 0.63046 54 58 0.25145 4 Singlet-A 8.0104 154.78 0.0063 0.000 53 57 0.64454 53 58 -0.14937 5 Singlet-A 8.1166 152.75 0.1389 0.000 52 57 0.66827 54 58 0.10831 6 Singlet-A 8.1910 151.37 0.0277 0.000 50 57 -0.28189 50 58 0.17931 51 57 0.57412 53 57 -0.12568 7 Singlet-A 8.3153 149.10 0.0849 0.000 50 57 0.58044 51 57 0.28907 51 58 0.15095 8 Singlet-A 8.5928 144.29 0.0046 0.000 54 57 0.10109 54 58 -0.16066 55 58 0.48777 56 58 0.45732 9 Singlet-A 8.6170 143.88 0.0051 0.000 54 58 0.12808 55 58 0.49327 56 58 -0.46092 10 Singlet-A 8.6385 143.53 0.0059 0.000 51 57 0.15363 52 57 -0.10789 53 57 -0.10080 54 57 -0.23846 54 58 0.55160 56 58 0.23385 11 Singlet-A 8.7898 141.05 0.0129 0.000 53 58 -0.11908 56 57 0.14495 56 59 0.61622 56 60 -0.16357 56 61 -0.13345 12 Singlet-A 8.8303 140.41 0.0064 0.000 52 58 0.13035 53 57 0.13319 53 58 0.49452 54 58 -0.11398 55 59 -0.35511 56 59 0.13523 13 Singlet-A 8.8573 139.98 0.0101 0.000 52 58 0.23868 53 58 0.29939 55 59 0.54432 14 Singlet-A 8.8865 139.52 0.0100 0.000 51 58 -0.11096 52 58 0.57666 53 57 -0.13341 53 58 -0.22143 53 59 -0.11199 55 59 -0.14887 15 Singlet-A 8.9785 138.09 0.0196 0.000 54 59 0.10150 56 59 0.19208 56 60 0.62809 16 Singlet-A 8.9963 137.82 0.0142 0.000 50 57 -0.15943 50 58 0.12709 51 58 0.61103 52 58 0.13325 55 60 -0.16263 17 Singlet-A 9.0200 137.45 0.0038 0.000 51 58 0.14317 54 59 0.12991 55 60 0.63968 18 Singlet-A 9.0293 137.31 0.0155 0.000 50 58 -0.11361 53 59 -0.18536 54 59 0.61587 55 60 -0.10517 56 60 -0.11569 19 Singlet-A 9.0643 136.78 0.0162 0.000 50 57 0.13199 50 58 0.34692 52 58 0.11622 52 59 -0.13113 53 59 0.44595 53 61 -0.15712 54 59 0.21868 20 Singlet-A 9.1194 135.96 0.0044 0.000 50 58 0.52760 52 59 0.10206 53 58 0.12961 53 59 -0.35576 PT4825.600S Fri May 5 11:51:20 2023 -24.66004 -24.65789 -24.65222 -19.16707 -19.14331 -19.13391 -19.13359 -19.12977 -19.12954 -19.12311 -19.12145 -6.87607 -1.21391 -1.17092 -1.16855 -1.06746 -1.03530 -1.02783 -1.02202 -1.01853 -1.01411 -1.00720 -0.99995 -0.59936 -0.57903 -0.55879 -0.54898 -0.54575 -0.53909 -0.53681 -0.53337 -0.52796 -0.52513 -0.51357 -0.50321 -0.44789 -0.43653 -0.43345 -0.42693 -0.42263 -0.41757 -0.40815 -0.40778 -0.40095 -0.39807 -0.38890 -0.38194 -0.37820 -0.37504 -0.34152 -0.33858 -0.33270 -0.33064 -0.32692 -0.32199 -0.31961 -0.00485 0.01746 0.02708 0.03410 0.05748 0.06528 0.07869 0.08380 0.09772 0.10412 0.11746 0.12562 0.13239 0.13360 0.13777 0.14618 0.15270 0.16244 0.16949 0.17205 0.17435 0.18153 0.18270 0.18686 0.20317 0.20627 0.20853 0.21378 0.22245 0.22805 0.22866 0.23555 0.23957 0.24449 0.24833 0.25730 0.26064 0.26379 0.26532 0.27227 0.27322 0.27706 0.28057 0.28696 0.28946 0.29876 0.29913 0.30724 0.31563 0.31676 0.32360 0.32603 0.35129 0.37441 0.37616 0.38010 0.40599 0.40814 0.42428 0.42796 0.44640 0.44982 0.46263 0.48007 0.50128 0.50506 0.51070 0.52561 0.52738 0.53239 0.54551 0.55890 0.56427 0.56823 0.57209 0.57969 0.60090 0.60792 0.61140 0.62014 0.62349 0.64856 0.66506 0.68117 0.69413 0.69825 0.72328 0.77835 0.92331 0.93803 0.95180 0.96231 0.96520 0.97659 0.98251 0.99615 0.99775 1.00594 1.01406 1.02915 1.03753 1.04919 1.05163 1.06181 1.07369 1.07661 1.08881 1.09391 1.10882 1.11315 1.12458 1.12969 1.17944 1.20561 1.23693 1.23813 1.25215 1.27054 1.27552 1.29161 1.30393 1.31457 1.32450 1.32954 1.34307 1.35096 1.36305 1.37313 1.38035 1.38955 1.39862 1.40478 1.40732 1.41668 1.42408 1.43647 1.44790 1.45810 1.47161 1.47272 1.50076 1.50528 1.50927 1.53527 1.54347 1.55455 1.57084 1.58277 1.60131 1.61503 1.62666 1.64004 1.64945 1.65992 1.68959 1.70469 1.70806 1.73157 1.74445 1.76606 1.79075 1.79509 1.82440 1.85745 1.86433 1.98836 2.01069 2.01753 2.03479 2.04369 2.06175 2.13568 2.15204 2.18924 2.20763 2.21861 2.22753 2.23125 2.29212 2.29642 2.33659 2.35091 2.36049 2.38783 2.40274 2.41216 2.46876 2.50195 2.54528 2.56217 2.58207 2.65955 2.67752 2.68099 2.70935 2.72905 2.74068 2.80124 2.80875 2.82157 2.85284 2.87637 2.91965 2.97004 3.07837 3.08675 3.09248 3.09407 3.10470 3.10925 3.11950 3.13373 3.15096 3.15719 3.16143 3.18249 3.18572 3.20234 3.23735 3.28660 3.30120 3.30906 3.32412 3.32978 3.34721 3.36174 3.39015 3.45981 3.60170 3.66822 3.69794 3.70383 3.70788 3.72558 3.74475 3.76797 3.79315 3.80039 3.81041 3.81697 3.83353 3.84415 3.87618 3.89087 3.90432 3.90690 3.92393 3.92602 3.93717 3.94211 3.95162 3.97063 4.00409 4.08183 4.23201 4.25070 4.38497 4.63481 4.65146 4.99567 5.00925 5.01118 5.02562 5.03600 5.04835 5.06245 5.12702 5.36338 5.39094 5.41159 5.41922 5.43684 5.47402 5.48908 5.54655 5.62687 5.63109 5.65768 5.66261 5.68635 5.69874 5.72567 5.75545 6.30669 6.31846 6.35218 6.40264 6.43044 6.44268 6.48618 6.61508 6.64791 14.54414 49.87139 49.90494 49.91313 49.92210 49.92992 49.93556 49.95860 49.99083 66.82645 66.83606 66.85371 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969591 -0.401411 -0.431850 -0.419715 -0.883486 0.567342 0.584480 0.395647 0.316779 -0.896496 0.398333 -0.754972 0.384119 0.453115 0.372240 -0.751178 0.367487 -0.653232 0.335703 -0.708902 0.375478 0.356861 -0.679832 0.373387 0.317021 -0.669247 0.385146 0.297593 -0.00000 -5.9323 0.7527 -2.4997 6.4813 -58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915 19.1263 -9.7761 -9.3502 -16.4370 24.0083 -9.4915 -57.0319 29.6356 -16.9755 -32.7900 2.1464 -25.8467 10.2632 13.6537 -14.3479 -17.3980 -1393.1876 -1212.8388 -731.9206 -89.0471 310.3363 -107.9815 -58.5010 75.7298 -49.9362 -469.5790 -383.8183 -337.9155 -41.4043 97.4513 -26.6303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591486 RMSD=2.325e-09 PG=C01 [X(B1F3H16O8)] 0 0.7689306493 -1.4709966253 0.8299217679 0 2.0685824676 -1.803517817 1.1965784978 0 0.6557719344 -1.4860737121 -0.5906408509 0 -0.1662603293 -2.371001059 1.3691647547 0 0.4572798701 -0.1111685212 1.3598501942 0 1.0820486429 0.6503703256 1.0432536447 0 -0.5058847128 0.2044308589 1.1762396201 0 0.6391452979 1.5102369321 -2.5481189312 0 -2.8077022808 -1.4674893825 3.2304114777 0 -1.940672324 0.6421827682 0.8679296737 0 -2.0166593104 0.3489564946 -0.0722423473 0 1.8265564359 1.8530939945 0.5011716813 0 1.0510186789 2.4320152831 0.3135479284 0 -2.4310611819 -0.0279523282 1.392825958 0 2.1011851982 1.5252616185 -0.3794612694 0 -0.2452182246 1.9288970926 -2.6229342446 0 -0.2931718624 2.3154224291 -3.5058332141 0 -2.8014547599 -1.5850733488 2.2719237653 0 -1.9345340986 -1.9748583045 2.0754903394 0 -0.5762960995 3.0979280041 -0.1071430447 0 -0.5480693791 2.7847090021 -1.0345947517 0 -1.140388375 2.4516838941 0.3469931436 0 2.0747040737 0.5822003469 -1.9686894652 0 2.8256131572 0.3976283376 -2.5467935271 0 1.7579117787 -0.2792095966 -1.6519501232 0 -1.7463072178 -0.2358539626 -1.7192249942 0 -1.2948360679 0.5319546796 -2.1292060578 0 -1.0212025735 -0.8359893719 -1.4889430093 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7689,-1.471,.8299;2.0686,-1.8035,1.1966;.6558,-1.4861,-.5906;-.1663,-2.371,1.3692;.4573,-.1112,1.3599;1.082,.6504,1.0433;-.5059,.2044,1.1762;.6391,1.5102,-2.5481;-2.8077,-1.4675,3.2304;-1.9407,.6422,.8679;-2.0167,.349,-.0722;1.8266,1.8531,.5012;1.051,2.432,.3135;-2.4311,-.028,1.3928;2.1012,1.5253,-.3795;-.2452,1.9289,-2.6229;-.2932,2.3154,-3.5058;-2.8015,-1.5851,2.2719;-1.9345,-1.9749,2.0755;-.5763,3.0979,-.1071;-.5481,2.7847,-1.0346;-1.1404,2.4517,.347;2.0747,.5822,-1.9687;2.8256,.3976,-2.5468;1.7579,-.2792,-1.652;-1.7463,-.2359,-1.7192;-1.2948,.532,-2.1292;-1.0212,-.836,-1.4889; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF17 water 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 956.5378635962 28 28 28 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) -0.0318804052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390720 0.000000 1.425142 2.300208 0.000000 1.405480 2.312217 2.302102 0.000000 1.492341 2.342435 2.394615 2.344298 0.000000 2.154936 2.649212 2.723181 3.285297 1.034655 0.000000 2.133576 3.264989 2.707234 2.604883 1.030049 1.654714 0.000000 4.507300 5.200675 3.579088 5.572952 4.234885 3.719340 4.109388 0.000000 4.307513 5.294105 5.157174 3.355263 3.999839 4.939550 3.509032 7.357923 0.000000 3.436411 4.707822 3.660386 3.532570 2.561191 3.027812 1.531436 4.367879 3.283866 0.000000 3.447556 4.788763 3.282981 3.591629 2.895337 3.307140 1.965206 3.812064 3.851331 0.987765 0.000000 3.503745 3.730010 3.703084 4.750548 2.543732 1.514823 2.934977 3.290239 6.320710 3.974019 4.166718 0.000000 3.947115 4.444651 4.040445 5.066070 2.813371 1.925537 2.851371 3.034543 6.213208 3.530022 3.728085 0.985805 0.000000 3.555163 4.841275 3.948265 3.258797 2.889728 3.595033 1.951209 5.227164 2.364497 0.982384 1.568507 4.739271 4.397859 0.000000 3.495007 3.683169 3.346932 4.835273 2.899230 1.956577 3.310833 2.615504 6.788587 4.321160 4.293567 0.978984 1.550907 5.108300 0.000000 4.950756 5.820075 4.074804 5.867897 4.529674 4.103316 4.180365 0.981312 7.236257 4.088561 3.484285 3.749405 3.249044 4.973279 3.271346 0.000000 5.853529 6.682532 4.883668 6.763452 5.488752 5.035655 5.140364 1.560370 8.124671 4.964251 4.315894 4.556653 4.050693 5.835995 4.016404 0.964993 0.000000 3.852277 4.992129 4.489598 2.894288 3.691020 4.646336 3.110063 6.682177 0.965693 2.769985 3.138708 6.031173 5.900321 1.826097 6.382782 6.545378 7.408632 0.000000 3.018947 4.102047 3.749247 1.944895 3.115486 4.130025 2.756627 6.336204 1.534174 2.882212 3.165378 5.592629 5.607005 2.122030 5.879171 6.337846 7.228537 0.970603 0.000000 4.854153 5.720074 4.771251 5.679507 3.676772 3.172390 3.166126 3.155380 6.079595 2.973714 3.103661 2.773690 1.807920 3.932072 3.117105 2.793824 3.499081 5.704541 5.686990 0.000000 4.829280 5.733832 4.459363 5.701332 3.889756 3.395606 3.398147 2.307491 6.432528 3.185806 3.002627 2.977471 2.121076 4.165224 3.005654 1.829469 2.528284 5.925015 5.852213 0.979321 0.000000 4.389321 5.396854 4.428463 5.025142 3.185378 2.944272 2.477981 3.526292 5.143341 2.046002 2.316262 3.030650 2.191751 2.984661 3.448738 3.145648 3.947229 4.770735 4.817950 0.970604 1.539653 0.000000 3.708488 3.963661 2.861843 4.988446 3.765103 3.172036 4.085673 1.804943 7.420901 4.916630 4.515547 2.788720 3.111005 5.654555 1.848165 2.761099 3.312658 6.815923 6.242430 4.101468 3.550003 4.381116 0.000000 4.373089 4.408058 3.476072 5.652552 4.596710 3.999042 4.999718 2.453272 8.281848 5.868357 5.438141 3.522298 3.933125 6.582883 2.548270 3.432286 3.784774 7.669096 7.046503 4.981616 4.400754 5.321871 0.965472 0.000000 2.925428 3.245635 1.948746 4.147911 3.284939 2.930023 3.654769 2.292788 6.789278 4.569276 4.139741 3.031067 3.422517 5.184717 2.234543 3.135455 3.791562 6.155476 5.513909 4.386344 3.884105 4.455749 0.970932 1.548819 0.000000 3.788159 5.051026 2.933724 4.073518 3.788409 4.051701 3.180600 3.070225 5.209836 2.738995 1.768515 4.696724 4.367462 3.193270 4.438434 2.784979 3.436944 4.343155 4.178448 3.883534 3.320887 3.443727 3.915555 4.689203 3.505133 0.000000 4.126425 5.275212 3.200702 4.683955 3.956897 3.965867 3.414043 2.207444 5.917097 3.067911 2.187605 4.290383 3.883338 3.742888 3.947306 1.815740 2.465601 5.110934 4.936881 3.345035 2.613568 3.137001 3.373735 4.143733 3.194531 0.980531 0.000000 2.997490 4.206532 2.010423 3.354991 3.290425 3.611779 2.907099 3.063231 5.085536 2.930063 2.098111 4.393342 4.268832 3.308356 4.068877 3.087505 3.811728 4.227830 3.851802 4.193211 3.679639 3.767448 3.438903 4.175985 2.839023 0.969004 1.534954 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3413,1.2773,-.069;1.4485,2.5948,.3633;.4624,1.2131,-1.1889;2.5908,.7529,-.4421;.8113,.449,1.0535;-.1084,.736,1.4307;.7402,-.5564,.8411;-2.9214,.0801,-.9125;3.9028,-2.0759,.7966;.6345,-2.0407,.479;.2534,-1.9741,-.4298;-1.5201,.9673,1.9292;-1.8328,.0325,1.9197;1.5869,-2.2445,.3505;-1.9368,1.3688,1.1395;-3.017,-.8954,-.9601;-3.8495,-1.0686,-1.4163;3.3624,-2.0015,-.0003;3.2666,-1.0468,-.1467;-2.1185,-1.7151,1.5551;-2.5066,-1.5451,.6722;-1.2082,-1.9944,1.367;-2.2934,1.7492,-.6336;-2.7493,2.5264,-.9803;-1.3897,1.7846,-.9867;-.4776,-1.4582,-1.9553;-1.4135,-1.331,-1.6922;-.108,-.5626,-1.9395; 0.6583457 0.4728818 0.3824393 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= 612 RedAO= T EigKep= 4.61D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565243568835 -936.602947278740 -0.037703709905 -936.603120614559 -0.000173335820 -936.603276460498 -0.000155845938 -936.603286606284 -0.000010145787 -936.603287480582 -0.000000874297 -936.603287514103 -0.000000033521 -936.603287524741 -0.000000010638 -936.603287524765 -0.000000000024 -936.603287524803 -0.000000000038 -936.603287525 10 9.333791479404e+02 -4.132214340514e+03 1.305715189657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.76882 5.77542 5.78758 5.79946 5.80830 5.82656 5.85468 5.86526 5.90680 5.93494 5.97514 6.08900 6.40689 6.44777 6.47462 6.52488 6.57822 6.58476 6.63756 6.64428 6.64668 6.65978 6.67340 6.72035 6.72568 6.74011 6.75450 6.78748 6.85751 6.90466 6.91007 6.93423 6.95902 6.96495 6.97906 6.98581 6.99213 7.02050 7.03030 7.03945 7.04323 7.05097 7.07822 7.08909 7.09693 7.13273 7.14169 7.17276 7.17825 7.22167 7.34744 7.36999 7.38948 7.43535 7.45670 7.64999 8.03136 8.04799 14.35361 14.36320 14.36777 14.37563 14.38036 14.38203 14.39081 14.40664 14.40990 14.42268 14.42717 14.43396 14.43889 14.45011 14.45304 14.45725 14.46212 14.46712 14.47453 14.49276 14.49564 14.50097 14.51773 14.58830 14.66987 14.67029 14.68167 14.69780 14.70599 14.71372 14.72026 14.76967 14.95123 15.05910 15.06756 15.07359 15.07775 15.08557 15.09137 15.10336 16.00708 19.33524 19.34782 19.35519 19.36736 19.37805 19.38476 19.39722 19.40693 19.44716 19.48534 19.50870 19.56206 19.58336 19.61781 19.62905 49.99846 50.01961 50.05007 50.05424 50.07193 50.08985 50.09066 50.12117 66.98403 67.07137 67.07542 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.259932 -0.475781 -0.449337 -0.481052 -1.133789 0.686362 0.674499 0.422203 0.286482 -0.938437 0.450513 -0.857622 0.425229 0.453537 0.377639 -0.728996 0.325662 -0.690962 0.395201 -0.742764 0.399896 0.333810 -0.658044 0.331874 0.347323 -0.755022 0.418890 0.322753 -0.00000 -5.9280 0.5495 -2.3590 6.4037 -58.0968 -85.9715 -85.6182 -16.2907 23.1022 -9.1017 18.4654 -9.4094 -9.0560 -16.2907 23.1022 -9.1017 -57.7408 27.4118 -15.4191 -31.9033 0.9318 -25.3067 9.6195 12.6586 -14.2239 -16.7613 -1395.1443 -1203.8647 -723.1580 -87.7863 302.3522 -109.6973 -56.3874 70.7571 -47.4210 -462.0939 -380.6539 -332.3345 -40.4603 94.1708 -25.3015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF17water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6032875 RMSD=2.205e-09 Dipole=0.6058636,1.0168338,-2.2240728 Quadrupole=-5.0110742,-14.4407461,19.4518203,1.6313386,-16.4253246,-7.0997939 PG=C01 [X(B1F3H16O8)] 0 0.7689306493 -1.4709966253 0.8299217679 0 2.0685824676 -1.803517817 1.1965784978 0 0.6557719344 -1.4860737121 -0.5906408509 0 -0.1662603293 -2.371001059 1.3691647547 0 0.4572798701 -0.1111685212 1.3598501942 0 1.0820486429 0.6503703256 1.0432536447 0 -0.5058847128 0.2044308589 1.1762396201 0 0.6391452979 1.5102369321 -2.5481189312 0 -2.8077022808 -1.4674893825 3.2304114777 0 -1.940672324 0.6421827682 0.8679296737 0 -2.0166593104 0.3489564946 -0.0722423473 0 1.8265564359 1.8530939945 0.5011716813 0 1.0510186789 2.4320152831 0.3135479284 0 -2.4310611819 -0.0279523282 1.392825958 0 2.1011851982 1.5252616185 -0.3794612694 0 -0.2452182246 1.9288970926 -2.6229342446 0 -0.2931718624 2.3154224291 -3.5058332141 0 -2.8014547599 -1.5850733488 2.2719237653 0 -1.9345340986 -1.9748583045 2.0754903394 0 -0.5762960995 3.0979280041 -0.1071430447 0 -0.5480693791 2.7847090021 -1.0345947517 0 -1.140388375 2.4516838941 0.3469931436 0 2.0747040737 0.5822003469 -1.9686894652 0 2.8256131572 0.3976283376 -2.5467935271 0 1.7579117787 -0.2792095966 -1.6519501232 0 -1.7463072178 -0.2358539626 -1.7192249942 0 -1.2948360679 0.5319546796 -2.1292060578 0 -1.0212025735 -0.8359893719 -1.4889430093