Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF5 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2696,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067539/Gau-129114.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067539/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF5/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-BF3/ CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3787 1.3882 1.3729 1.5533 0.9953 1.0258 1.6662 1.5106 0.9594 0.9891 0.9609 1.699 0.9629 0.9619 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.4889 112.2709 107.8909 112.7805 105.6916 106.231 110.2107 112.6743 111.9136 162.6966 104.3457 109.9838 105.344 100.0707 105.7579 104.5222 114.3385 105.452 99.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 5 9 5 9 7 10 7 10 9 15 9 15 16 1 16 1 -1 -1 -2 -2 171.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.2646 182.5858 181.6052 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 -72.2649 53.5246 168.3601 -65.8504 48.3159 174.1053 -14.5761 -140.7947 52.5347 -58.3876 176.9769 66.0546 -43.1888 65.1563 85.6528 -23.8052 -161.6232 88.9188 109.3253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 453.6107165424 16 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= 224 RedAO= T EigKep= 2.79D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 27 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00167 0.00286 0.00485 0.00741 0.00976 0.01587 0.01934 0.02811 0.03267 0.03434 0.05226 0.05388 0.06472 0.07219 0.07924 0.08951 0.09528 0.10142 0.11957 0.12467 0.13579 0.14718 0.15921 0.17585 0.21993 0.23914 0.26056 0.27903 0.35487 0.41768 0.45866 0.48071 0.49358 0.50108 0.52574 0.54708 0.55089 0.55437 0.55583 0.60542 1.67503 -8.28542650e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.61070 2.63800 2.62611 2.94890 1.87435 1.92085 3.21530 2.94507 1.81700 1.86521 1.82005 3.27440 1.83190 1.81868 1.83844 1.95119 1.97024 1.87746 1.96855 1.84962 1.83625 1.92993 1.96705 1.96849 2.73113 1.79485 1.99106 1.84755 1.66093 2.16996 1.85873 2.19642 1.86152 1.80815 2.95866 2.83080 3.14210 3.14375 -1.43525 0.78594 2.75843 -1.30356 0.66938 2.89057 -0.47173 -2.69212 0.93246 -1.02498 -3.12959 1.19616 0.07467 2.06463 1.77487 -0.29500 -2.48248 1.73083 2.23614 0.00004 0.00002 0.00001 -0.00006 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00000 0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00019 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00025 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00007 -0.00007 0.00005 0.00003 0.00010 0.00005 0.00030 0.00021 -0.00007 0.00003 -0.00003 -0.00017 0.00000 0.00006 -0.00044 -0.00003 -0.00019 -0.00037 0.00040 -0.00017 -0.00009 -0.00078 -0.00027 -0.00078 -0.00026 -0.00073 -0.00022 0.00079 0.00042 -0.00011 0.00001 0.00045 0.00056 -0.00046 -0.00051 -0.00050 -0.00006 -0.00042 0.00003 -0.00005 0.00008 0.00001 0.00002 -0.00016 0.00002 0.00004 -0.00004 -0.00008 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 0.00005 0.00005 -0.00004 -0.00009 -0.00012 0.00007 -0.00007 0.00019 -0.00002 -0.00010 0.00005 0.00001 -0.00027 -0.00004 0.00011 0.00004 -0.00005 -0.00005 0.00018 0.00006 -0.00020 0.00008 -0.00018 0.00006 -0.00020 -0.00008 0.00016 0.00006 0.00004 -0.00016 -0.00018 0.00007 0.00002 -0.00019 -0.00009 -0.00002 0.00007 0.00001 0.00002 0.00007 0.00003 -0.00035 -0.00000 0.00000 -0.00007 -0.00005 -0.00001 0.00004 -0.00001 -0.00029 -0.00001 -0.00003 -0.00001 -0.00009 -0.00002 0.00005 -0.00010 0.00010 0.00009 0.00006 -0.00004 0.00018 0.00028 -0.00014 0.00022 -0.00005 -0.00027 0.00005 0.00007 -0.00070 -0.00007 -0.00007 -0.00033 0.00035 -0.00022 0.00008 -0.00073 -0.00047 -0.00070 -0.00044 -0.00067 -0.00041 0.00071 0.00058 -0.00005 0.00005 0.00028 0.00038 -0.00039 -0.00048 -0.00069 -0.00015 -0.00044 0.00011 -0.00004 2.61072 2.63807 2.62614 2.94855 1.87434 1.92085 3.21523 2.94501 1.81699 1.86525 1.82004 3.27411 1.83189 1.81865 1.83844 1.95110 1.97022 1.87752 1.96845 1.84972 1.83634 1.92999 1.96701 1.96867 2.73141 1.79471 1.99128 1.84750 1.66066 2.17001 1.85880 2.19572 1.86145 1.80808 2.95833 2.83114 3.14188 3.14383 -1.43598 0.78547 2.75773 -1.30400 0.66871 2.89016 -0.47101 -2.69155 0.93241 -1.02493 -3.12931 1.19654 0.07429 2.06414 1.77417 -0.29515 -2.48292 1.73094 2.23610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000019 0.001532 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.121849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3815 1.396 1.3897 1.5605 0.9919 1.0165 1.7015 1.5585 0.9615 0.987 0.9631 1.7327 0.9694 0.9624 0.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.7952 112.8864 107.5708 112.7898 105.9753 105.2095 110.5767 112.7038 112.7863 156.4823 102.8372 114.0795 105.8568 95.1645 124.3297 106.4973 125.8455 106.6571 103.5995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 5 9 5 7 10 7 9 15 9 16 1 16 -1 -1 -2 169.5189 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 162.1928 180.0292 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 -82.2338 45.0311 158.0465 -74.6886 38.3525 165.6174 -27.0279 -154.2474 53.426 -58.7268 -179.3124 68.5348 4.2783 118.2945 101.6923 -16.9024 -142.2358 99.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147020601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2697,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; 0.000000 1.378651 0.000000 1.388192 2.286899 0.000000 1.372928 2.284796 2.299551 0.000000 1.553309 2.372591 2.346534 2.343044 0.000000 2.114652 2.689395 3.204488 2.484971 0.995350 0.000000 2.166436 2.601612 2.654955 3.249030 1.025781 1.674827 0.000000 4.276122 4.788830 3.246893 5.411935 4.179473 5.146623 3.675135 0.000000 3.351626 3.399808 3.471787 4.608675 2.529421 3.101925 1.510631 3.214598 0.000000 3.410616 3.558476 3.130056 4.727153 2.890548 3.671290 2.000203 2.269446 0.989123 0.000000 3.274692 3.543305 4.568361 3.057761 2.633164 1.666165 3.270589 6.804651 4.560698 5.241114 0.000000 3.247648 3.722117 4.499039 2.636738 2.886632 2.065058 3.726852 7.017001 5.143898 5.705356 0.962938 0.000000 3.561942 3.220828 3.814716 4.845960 2.991167 3.434964 2.048811 3.778964 0.960946 1.550745 4.707800 5.358667 0.000000 3.323515 3.220941 4.697005 3.163737 2.999259 2.138202 3.537332 7.061227 4.702743 5.391095 0.961920 1.522194 4.657380 0.000000 3.758063 4.045917 2.847605 5.005254 3.787845 4.736473 3.216618 0.959387 2.669903 1.698959 6.356986 6.624065 3.058090 6.500132 0.000000 3.005486 3.393550 1.948218 4.187653 3.340065 4.312123 3.002595 1.533053 2.902190 2.082971 5.888576 6.048267 3.262687 6.009262 0.967159 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4401,-.7982,.096;-.4305,-.5495,1.452;.7219,-1.4392,-.3116;-1.5776,-1.4541,-.3047;-.4455,.5697,-.6399;-1.3347,1.0072,-.546;.3176,1.1847,-.3371;3.6382,-.2187,-1.0518;1.5493,1.8982,.1685;2.2841,1.2526,.0218;-2.9503,1.2775,-.2414;-3.331,.4868,-.6378;1.4959,2.0104,1.1214;-3.0625,1.1505,.7055;3.2482,-.1318,-.1795;2.5563,-.8063,-.1383; 2.0466422 0.9752562 0.7735129 -24.64958 -24.64176 -24.64028 -19.18144 -19.18088 -19.16049 -19.15935 -6.86463 -1.20761 -1.16458 -1.15893 -1.08627 -1.06929 -1.05692 -1.04177 -0.61035 -0.59136 -0.58669 -0.57606 -0.56674 -0.53068 -0.51032 -0.50203 -0.45929 -0.44860 -0.43487 -0.41700 -0.41582 -0.41324 -0.39590 -0.38829 -0.37575 -0.36878 -0.36548 -0.35780 -0.35055 -0.02611 -0.00622 0.02396 0.04398 0.05306 0.07338 0.09358 0.10288 0.11443 0.11577 0.12981 0.13931 0.14426 0.14687 0.15539 0.16791 0.17729 0.18649 0.19657 0.20468 0.22110 0.22567 0.24171 0.24972 0.25819 0.26594 0.27245 0.27340 0.28492 0.29507 0.30039 0.30479 0.32715 0.33755 0.34304 0.34964 0.36511 0.38147 0.38578 0.40184 0.44063 0.45498 0.47431 0.47778 0.48364 0.49216 0.50770 0.51588 0.54811 0.56193 0.56496 0.58414 0.60889 0.62998 0.65383 0.73617 0.88559 0.90583 0.92213 0.94260 0.94870 0.96724 0.98426 0.98857 1.00628 1.02464 1.04485 1.05649 1.08052 1.13333 1.20574 1.21882 1.24236 1.25191 1.27628 1.28855 1.31333 1.32653 1.33143 1.35472 1.36996 1.37862 1.39123 1.40752 1.41269 1.42341 1.44546 1.45236 1.46831 1.48930 1.50603 1.53640 1.56863 1.58795 1.59401 1.60992 1.65760 1.68673 1.70536 1.75023 1.86796 1.93520 1.95001 1.97219 1.98951 2.00603 2.01541 2.05663 2.09670 2.17144 2.23204 2.25851 2.28514 2.31030 2.35966 2.40326 2.53735 2.55581 2.58957 2.63850 2.65342 2.72142 2.78893 2.84882 3.05930 3.07414 3.08238 3.10040 3.14399 3.16880 3.20956 3.25229 3.27737 3.28297 3.31049 3.39528 3.59318 3.64736 3.68046 3.75962 3.77755 3.79549 3.80673 3.81016 3.83234 3.83686 3.83977 3.85787 3.88214 3.88856 3.90044 3.97961 3.98768 4.09078 4.27648 4.28963 4.38969 4.64452 4.65607 4.94837 4.97388 4.98392 5.05970 5.31900 5.34673 5.35512 5.44305 5.55810 5.59381 5.63156 5.72694 6.29404 6.32233 6.34931 6.37011 6.40821 6.44591 6.45199 6.59309 6.64661 14.55774 49.83968 49.84532 49.88218 49.93609 66.82373 66.84045 66.84411 1-A. -0.1468 2.5583 -0.2774 2.5775 -35.6247 -53.6094 -45.9974 -2.2482 -5.3353 4.9392 9.4524 -8.5322 -0.9202 -2.2482 -5.3353 4.9392 -21.4128 -8.4471 -1.6483 7.8493 -6.5879 -14.3822 5.4831 5.8197 11.9914 0.9436 -904.1726 -459.5130 -141.1226 9.1992 -103.1865 -1.8748 17.7084 -5.4382 13.3862 -279.1357 -147.9302 -83.4619 30.2321 -1.8767 0.5794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; 0.000000 1.381523 0.000000 1.395970 2.299880 0.000000 1.389678 2.309351 2.320090 0.000000 1.560492 2.376000 2.362829 2.346102 0.000000 2.122946 2.770809 3.199107 2.424274 0.991861 0.000000 2.166283 2.546494 2.734491 3.237902 1.016468 1.672703 0.000000 4.301668 4.694841 3.293886 5.503035 4.275387 5.251276 3.841102 0.000000 3.392347 3.352512 3.609433 4.647930 2.564646 3.167340 1.558463 3.383907 0.000000 3.417063 3.465554 3.245669 4.755217 2.884970 3.689720 2.021524 2.424497 0.987024 0.000000 3.231247 3.715670 4.473289 2.786683 2.640766 1.701464 3.341001 6.911399 4.756514 5.356062 0.000000 2.873435 3.432888 4.100383 2.075165 2.758068 2.032647 3.611994 6.884592 5.101474 5.567578 0.969398 0.000000 3.684880 3.264601 4.032343 4.951175 3.097542 3.590004 2.140384 3.915592 0.963128 1.556060 5.034693 5.368846 0.000000 3.823157 3.998983 5.156263 3.417190 3.321482 2.380786 3.865705 7.568715 5.134656 5.825433 0.962403 1.547841 5.255727 0.000000 3.608219 3.827993 2.769638 4.901376 3.655863 4.624875 3.161192 0.961516 2.689466 1.732739 6.277046 6.251424 3.112526 6.865571 0.000000 2.856046 3.237057 1.844177 4.074596 3.193775 4.178489 2.954948 1.551527 2.972076 2.177517 5.750642 5.601969 3.411735 6.381297 0.972861 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4199,-.7527,.146;-.2426,-.5187,1.4959;.6428,-1.4757,-.3987;-1.6578,-1.3118,-.1476;-.4135,.6303,-.5767;-1.3065,1.058,-.5188;.3355,1.2376,-.255;3.6992,-.4364,-1.053;1.6468,1.9365,.2149;2.3383,1.2603,.0181;-3.0011,1.1188,-.3789;-3.1131,.1634,-.2589;1.6917,2.0902,1.1646;-3.471,1.5423,.3465;3.1245,-.2496,-.3051;2.3892,-.8847,-.353; 2.0784854 0.9715510 0.7832827 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 -5.77599984e-02 1.00649917e+00 -1.09153663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.000096119 -0.000569343 0.002143428 -0.001719662 0.003740346 -0.007346427 -0.008023507 -0.003017131 0.002973129 0.007754671 -0.000474754 0.002212571 0.000034892 0.002743597 0.001605934 -0.001658607 -0.000896249 0.000324071 0.002658471 -0.001610492 0.000070638 -0.002065946 -0.001357455 0.003010005 -0.000219673 0.000993634 0.001185970 -0.001422675 0.000263712 -0.000468789 -0.001358261 0.001544630 0.001209867 0.002356693 -0.002597673 0.001148404 -0.000993965 0.001492539 -0.002748115 0.000829987 0.000487556 -0.003437410 -0.000714650 0.002993342 -0.001339504 0.004446111 -0.003736258 -0.000543772 0.008023507 0.002719119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.588129199323 -630.588129883945 -0.000000684622 -630.588129881124 0.000000002821 -630.588129894623 -0.000000013499 -630.588129894838 -0.000000000215 -630.588129894839 -0.000000000001 -630.588129895 6 6.287096450028e+02 -2.405381496590e+03 6.922332355944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9441S Fri Apr 21 08:30:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.867539 -0.338011 -0.387717 -0.352801 -0.889380 0.498985 0.554353 0.274193 -0.664077 0.410174 -0.539621 0.288610 0.270097 0.278135 -0.582595 0.312116 0.00000 -24.65483 -24.65200 -24.64282 -19.18785 -19.17038 -19.15731 -19.15169 -6.87425 -1.21031 -1.17021 -1.16235 -1.08684 -1.05860 -1.04956 -1.03537 -0.61798 -0.59614 -0.57858 -0.57256 -0.56216 -0.53171 -0.51250 -0.50533 -0.45421 -0.44194 -0.43289 -0.41996 -0.41914 -0.40855 -0.40043 -0.39297 -0.37502 -0.37334 -0.36090 -0.35518 -0.34543 -0.02057 -0.00173 0.02628 0.04601 0.05323 0.07514 0.08729 0.11390 0.11686 0.11928 0.13053 0.13796 0.14998 0.15792 0.16582 0.16969 0.17788 0.18381 0.19032 0.20558 0.22181 0.22933 0.23633 0.24555 0.24705 0.26029 0.26186 0.27492 0.29438 0.29719 0.30707 0.31183 0.32603 0.34224 0.34959 0.35375 0.36225 0.37883 0.38058 0.40386 0.43163 0.45027 0.46900 0.47861 0.48696 0.49288 0.51988 0.52754 0.54302 0.55263 0.55677 0.58317 0.60139 0.63391 0.64914 0.73815 0.87492 0.91613 0.92698 0.95353 0.95765 0.97040 0.99262 1.00048 1.00340 1.01854 1.04482 1.06412 1.08303 1.12348 1.21548 1.22813 1.24746 1.25939 1.28660 1.30364 1.31717 1.33181 1.33539 1.35955 1.36337 1.37853 1.38266 1.39416 1.40101 1.42715 1.44241 1.45120 1.45849 1.47898 1.49104 1.53110 1.55052 1.57220 1.58002 1.60070 1.68563 1.69742 1.72707 1.75872 1.88138 1.92993 1.95176 1.96096 1.99905 2.00776 2.04758 2.07424 2.08470 2.20442 2.20717 2.25157 2.25397 2.29547 2.37117 2.39952 2.46188 2.46910 2.58689 2.59722 2.65734 2.67696 2.76481 2.79703 3.06697 3.07626 3.09718 3.13370 3.14016 3.17662 3.20205 3.25436 3.28427 3.29220 3.29891 3.38922 3.62157 3.65642 3.68355 3.73505 3.77374 3.78542 3.80328 3.80862 3.83218 3.83498 3.84836 3.86369 3.87319 3.88117 3.90508 3.97322 3.97944 4.07542 4.25389 4.26869 4.36606 4.63646 4.64821 4.94240 4.95351 4.97453 5.04644 5.32027 5.34138 5.35327 5.41575 5.58068 5.60533 5.62949 5.69628 6.29221 6.30952 6.36080 6.37325 6.39839 6.43764 6.45543 6.58798 6.65564 14.53119 49.83219 49.84846 49.87107 49.92487 66.81749 66.83270 66.84212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.845870 -0.305222 -0.360106 -0.377663 -0.865580 0.496505 0.560248 0.283384 -0.646914 0.394453 -0.564455 0.291126 0.268831 0.281131 -0.604879 0.303271 -0.00000 6.19506882e-03 1.14616955e+00 9.15798567e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0157 2.9133 0.2328 2.9226 -33.0728 -49.3466 -48.3927 -5.0395 -7.2923 6.2649 10.5313 -5.7426 -4.7887 -5.0395 -7.2923 6.2649 -11.8771 -0.5730 -0.6377 -3.6756 4.4175 -1.3214 11.7283 3.4871 12.2532 1.6927 -810.0700 -428.2055 -149.7826 -51.3811 -142.8187 -28.5373 21.0768 -6.6083 15.5154 -227.4676 -171.5956 -82.6692 51.5036 -2.1463 7.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5881299 9.387E-9 2.02E-5 5.7517109,-3.6441133,-2.1075976,4.1308337,-6.0674237,-5.6526533 C01 [X(B1F3H8O4)] -0.1283498 1.13824 -0.1003286 0.000000381 0.000068275 0.000059154 -0.000012038 0.000003706 -0.000033252 -0.000014610 -0.000012545 0.000004266 0.000009595 -0.000012610 0.000000617 0.000008899 -0.000059404 -0.000011086 0.000011012 -0.000011305 -0.000004871 -0.000018502 0.000014217 0.000001134 0.000004374 0.000016048 0.000011481 0.000029896 0.000006253 -0.000016504 -0.000011324 -0.000006387 0.000018675 0.000004363 0.000020905 -0.000009483 -0.000013573 -0.000005338 0.000001610 -0.000019741 0.000004842 0.000000404 0.000004369 -0.000000441 0.000002936 0.000016527 -0.000011331 -0.000031193 0.000000374 -0.000014886 0.000006111 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF5 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; Optimization 4H2O-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3815 1.396 1.3897 1.5605 0.9919 1.0165 1.7015 1.5585 0.9615 0.987 0.9631 1.7327 0.9694 0.9624 0.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.7952 112.8864 107.5708 112.7898 105.9753 105.2095 110.5767 112.7038 112.7863 156.4823 102.8372 114.0795 105.8568 95.1645 124.3297 106.4973 125.8455 106.6571 103.5995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 5 9 5 9 7 10 7 10 9 15 9 15 16 1 16 1 -1 -1 -2 -2 169.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.1928 180.0292 180.1237 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 -82.2338 45.0311 158.0465 -74.6886 38.3525 165.6174 -27.0279 -154.2474 53.426 -58.7268 -179.3124 68.5348 4.2783 118.2945 101.6923 -16.9024 -142.2358 99.1694 128.1216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00088 0.00196 0.00321 0.00465 0.00611 0.01020 0.01343 0.01480 0.01601 0.01698 0.02171 0.02343 0.03329 0.03478 0.03735 0.03895 0.04793 0.05287 0.07080 0.07989 0.09623 0.10183 0.10552 0.11554 0.12162 0.16277 0.19265 0.22903 0.30299 0.32185 0.36755 0.39404 0.41152 0.45755 0.46586 0.49024 0.50991 0.53649 0.54014 0.54266 1.02267 Angle between quadratic step and forces= 71.65 degrees. 1 2 3 0.00139607 0.00000253 0.00000000 0.00000219 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.61070 2.63800 2.62611 2.94890 1.87435 1.92085 3.21530 2.94507 1.81700 1.86521 1.82005 3.27440 1.83190 1.81868 1.83844 1.95119 1.97024 1.87746 1.96855 1.84962 1.83625 1.92993 1.96705 1.96849 2.73113 1.79485 1.99106 1.84755 1.66093 2.16996 1.85873 2.19642 1.86152 1.80815 2.95866 2.83080 3.14210 3.14375 -1.43525 0.78594 2.75843 -1.30356 0.66938 2.89057 -0.47173 -2.69212 0.93246 -1.02498 -3.12959 1.19616 0.07467 2.06463 1.77487 -0.29500 -2.48248 1.73083 2.23614 0.00004 0.00002 0.00001 -0.00006 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00000 0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00011 0.00012 -0.00055 0.00005 0.00016 -0.00032 -0.00057 0.00004 0.00015 -0.00001 -0.00077 0.00003 -0.00001 0.00004 -0.00012 -0.00006 0.00008 -0.00014 0.00021 0.00008 -0.00008 0.00010 -0.00014 0.00040 -0.00042 0.00145 0.00005 -0.00058 0.00064 0.00006 -0.00380 -0.00023 0.00030 -0.00011 0.00093 -0.00068 -0.00031 -0.00041 -0.00059 -0.00042 -0.00059 -0.00040 -0.00058 0.00020 0.00025 -0.00194 -0.00235 -0.00184 -0.00224 0.00018 0.00005 -0.00124 0.00101 0.00044 0.00269 0.00046 0.00014 0.00011 0.00012 -0.00055 0.00005 0.00016 -0.00032 -0.00057 0.00004 0.00015 -0.00001 -0.00077 0.00003 -0.00001 0.00004 -0.00012 -0.00006 0.00008 -0.00014 0.00021 0.00008 -0.00008 0.00010 -0.00014 0.00040 -0.00042 0.00145 0.00005 -0.00058 0.00064 0.00006 -0.00380 -0.00023 0.00030 -0.00011 0.00093 -0.00068 -0.00031 -0.00041 -0.00059 -0.00042 -0.00059 -0.00040 -0.00058 0.00020 0.00025 -0.00194 -0.00235 -0.00184 -0.00224 0.00018 0.00005 -0.00124 0.00101 0.00044 0.00269 0.00046 2.61084 2.63811 2.62623 2.94835 1.87439 1.92101 3.21498 2.94450 1.81704 1.86536 1.82004 3.27363 1.83192 1.81867 1.83848 1.95107 1.97018 1.87754 1.96842 1.84983 1.83633 1.92984 1.96715 1.96835 2.73153 1.79443 1.99251 1.84760 1.66035 2.17060 1.85879 2.19262 1.86129 1.80845 2.95855 2.83173 3.14142 3.14344 -1.43566 0.78535 2.75801 -1.30416 0.66898 2.88999 -0.47152 -2.69188 0.93052 -1.02732 -3.13143 1.19391 0.07485 2.06468 1.77362 -0.29399 -2.48205 1.73353 2.23661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000019 0.004377 0.001397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625701e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 453.8650988440 16 16 16 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) -0.0146127462 0.000000 1.381523 0.000000 1.395970 2.299880 0.000000 1.389678 2.309351 2.320090 0.000000 1.560492 2.376000 2.362829 2.346102 0.000000 2.122946 2.770809 3.199107 2.424274 0.991861 0.000000 2.166283 2.546494 2.734491 3.237902 1.016468 1.672703 0.000000 4.301668 4.694841 3.293886 5.503035 4.275387 5.251276 3.841102 0.000000 3.392347 3.352512 3.609433 4.647930 2.564646 3.167340 1.558463 3.383907 0.000000 3.417063 3.465554 3.245669 4.755217 2.884970 3.689720 2.021524 2.424497 0.987024 0.000000 3.231247 3.715670 4.473289 2.786683 2.640766 1.701464 3.341001 6.911399 4.756514 5.356062 0.000000 2.873435 3.432888 4.100383 2.075165 2.758068 2.032647 3.611994 6.884592 5.101474 5.567578 0.969398 0.000000 3.684880 3.264601 4.032343 4.951175 3.097542 3.590004 2.140384 3.915592 0.963128 1.556060 5.034693 5.368846 0.000000 3.823157 3.998983 5.156263 3.417190 3.321482 2.380786 3.865705 7.568715 5.134656 5.825433 0.962403 1.547841 5.255727 0.000000 3.608219 3.827993 2.769638 4.901376 3.655863 4.624875 3.161192 0.961516 2.689466 1.732739 6.277046 6.251424 3.112526 6.865571 0.000000 2.856046 3.237057 1.844177 4.074596 3.193775 4.178489 2.954948 1.551527 2.972076 2.177517 5.750642 5.601969 3.411735 6.381297 0.972861 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4199,-.7527,.146;-.2426,-.5187,1.4959;.6428,-1.4757,-.3987;-1.6578,-1.3118,-.1476;-.4135,.6303,-.5767;-1.3065,1.058,-.5188;.3355,1.2376,-.255;3.6992,-.4364,-1.053;1.6468,1.9365,.2149;2.3383,1.2603,.0181;-3.0011,1.1188,-.3789;-3.1131,.1634,-.2589;1.6917,2.0902,1.1646;-3.471,1.5423,.3465;3.1245,-.2496,-.3051;2.3892,-.8847,-.353; 2.0784854 0.9715510 0.7832827 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= 224 RedAO= T EigKep= 2.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588129894858 -630.588129895 1 6.287096514678e+02 -2.405381515733e+03 6.922332482723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.35D+01 9.18D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 2.07D+00 2.17D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 3.35D-02 1.61D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 1.05D-04 1.18D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.76D-07 4.32D-05. 34 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.68D-10 1.67D-06. 6 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.22D-13 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 280 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.459 -1.082 46.583 -0.596 2.107 41.881 61.078 -0.756 55.024 -1.341 3.272 53.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3464.300S Fri Apr 21 08:44:39 2023 -24.65483 -24.65200 -24.64282 -19.18785 -19.17038 -19.15731 -19.15169 -6.87425 -1.21031 -1.17021 -1.16235 -1.08684 -1.05860 -1.04956 -1.03537 -0.61798 -0.59614 -0.57858 -0.57256 -0.56216 -0.53171 -0.51250 -0.50533 -0.45421 -0.44194 -0.43289 -0.41996 -0.41914 -0.40855 -0.40043 -0.39297 -0.37502 -0.37334 -0.36090 -0.35518 -0.34543 -0.02057 -0.00173 0.02628 0.04601 0.05323 0.07514 0.08729 0.11390 0.11686 0.11928 0.13053 0.13796 0.14998 0.15792 0.16582 0.16969 0.17788 0.18381 0.19032 0.20558 0.22181 0.22933 0.23633 0.24555 0.24705 0.26029 0.26186 0.27492 0.29438 0.29719 0.30707 0.31183 0.32603 0.34224 0.34959 0.35375 0.36225 0.37883 0.38058 0.40386 0.43163 0.45027 0.46900 0.47861 0.48696 0.49288 0.51988 0.52754 0.54302 0.55263 0.55677 0.58317 0.60139 0.63391 0.64914 0.73815 0.87492 0.91613 0.92698 0.95353 0.95765 0.97040 0.99262 1.00048 1.00340 1.01854 1.04482 1.06412 1.08303 1.12348 1.21548 1.22813 1.24746 1.25939 1.28660 1.30364 1.31717 1.33181 1.33539 1.35955 1.36337 1.37853 1.38266 1.39416 1.40101 1.42715 1.44241 1.45120 1.45849 1.47898 1.49104 1.53110 1.55052 1.57220 1.58002 1.60070 1.68563 1.69742 1.72707 1.75872 1.88138 1.92993 1.95176 1.96096 1.99905 2.00776 2.04758 2.07424 2.08470 2.20442 2.20717 2.25157 2.25397 2.29547 2.37117 2.39952 2.46188 2.46910 2.58689 2.59722 2.65734 2.67696 2.76481 2.79703 3.06697 3.07626 3.09718 3.13370 3.14016 3.17662 3.20205 3.25436 3.28427 3.29220 3.29891 3.38922 3.62157 3.65642 3.68355 3.73505 3.77374 3.78542 3.80328 3.80862 3.83218 3.83498 3.84836 3.86369 3.87319 3.88117 3.90508 3.97322 3.97944 4.07542 4.25389 4.26869 4.36606 4.63646 4.64821 4.94240 4.95351 4.97453 5.04644 5.32027 5.34138 5.35327 5.41575 5.58068 5.60533 5.62949 5.69628 6.29221 6.30952 6.36080 6.37325 6.39839 6.43764 6.45543 6.58798 6.65564 14.53119 49.83219 49.84846 49.87107 49.92487 66.81749 66.83269 66.84212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.845870 -0.305222 -0.360106 -0.377663 -0.865580 0.496505 0.560248 0.283385 -0.646914 0.394453 -0.564455 0.291126 0.268831 0.281130 -0.604879 0.303271 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.845870 -0.305222 -0.360106 -0.377663 0.191173 0.016369 0.007802 -0.018223 0.00000 6.19527107e-03 1.14616990e+00 9.15793774e-02 5.64592294e+01 -1.08169931e+00 4.65829612e+01 -5.96080942e-01 2.10709802e+00 4.18810750e+01 -0.0009 -0.0009 -0.0008 2.0042 3.6194 3.8021 29.2014 39.7254 65.2422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1992 39.7244 65.2407 81.3641 131.7192 175.9941 201.1408 205.7650 218.4390 245.8067 271.9924 332.7797 333.7689 356.9560 393.3269 400.3990 479.7305 488.6640 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0.097296 0.224033 13 0.124962e+01 0.096777 0.222838 14 0.121745e+01 0.085450 0.196756 15 0.117627e+01 0.070508 0.162351 16 0.116936e+01 0.067947 0.156454 17 0.110959e+01 0.045161 0.103988 18 0.110448e+01 0.043158 0.099374 19 0.110168e+01 0.042054 0.096833 20 0.108966e+01 0.037289 0.085862 21 0.107510e+01 0.031450 0.072417 22 0.105973e+01 0.025197 0.058018 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.690085e+06 5.838902 13.444570 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0157 2.9133 0.2328 2.9226 -33.0728 -49.3466 -48.3927 -5.0395 -7.2923 6.2649 10.5313 -5.7426 -4.7887 -5.0395 -7.2923 6.2649 -11.8770 -0.5730 -0.6377 -3.6756 4.4175 -1.3214 11.7283 3.4871 12.2532 1.6927 -810.0699 -428.2055 -149.7826 -51.3812 -142.8187 -28.5373 21.0768 -6.6083 15.5154 -227.4675 -171.5956 -82.6692 51.5036 -2.1463 7.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5881299 3.067E-9 2.021E-5 0.1135316 0.1269268 -630.4612031 -630.4602589 -630.5148002 5.7517091,-3.6441114,-2.1075977,4.1308356,-6.0674251,-5.6526527 C01 [X(B1F3H8O4)] -0.12835 1.1382404 -0.1003281 1.997542 0.0583597 -0.0192157 0.064809 1.8951673 -0.0385227 -0.0561762 0.0647064 1.7807307 -0.5317273 -0.0005778 -0.1213955 0.0152859 -0.501568 0.0441705 -0.1093162 -0.0210573 -0.9858946 -0.9426303 -0.2139737 0.2201817 -0.2363577 -0.6879802 0.1643764 0.2397534 0.1565772 -0.5696392 -1.08975 0.1312523 -0.0471474 0.1351078 -0.604329 0.0229497 -0.0458696 0.0036702 -0.4434469 -1.2931041 0.0929476 -0.0024221 0.0887201 -0.9949985 -0.1457343 -0.0547927 -0.1737825 -0.5823193 0.9854976 0.2488861 -0.0907478 0.2466959 0.3240605 -0.011117 -0.1245475 -0.0092009 0.3165528 1.1679487 -0.3893562 0.1161964 -0.4186967 0.4203745 -0.0516402 0.2080616 -0.0799516 0.3123359 0.3450608 0.0283591 0.0012219 -0.006171 0.2744207 0.0714245 0.0354062 0.0500761 0.2420229 -1.0141747 0.0786482 0.0763076 0.0985623 -0.8525441 0.146345 0.0186974 0.1518595 -0.4729868 0.4352396 0.1964453 -0.1308231 0.2164465 0.7127276 -0.1759621 -0.1502648 -0.1838323 0.3245602 -0.9329899 -0.1477994 -0.0488117 -0.1529814 -0.607566 0.0232542 -0.0232962 0.0210949 -0.4381474 0.4226998 0.0811425 0.0435559 0.1129892 0.3893861 -0.0191368 0.0465268 -0.0301025 0.2663042 0.2933716 -0.0316787 -0.0352152 -0.0510608 0.3433126 -0.0462583 -0.0133159 -0.0078189 0.2348837 0.3186901 0.0077915 0.0502768 0.0422508 0.3299859 -0.0088905 0.051291 0.0240097 0.237075 -0.814758 -0.111358 0.0617959 -0.0950639 -0.7463459 -0.0279904 0.0358295 -0.0289592 -0.4949535 0.6530839 -0.0290887 -0.0737579 -0.0605363 0.3058966 0.052732 -0.0579867 0.062711 0.2729224 55.8882415|1.7344271|46.7943069|-1.995502|-2.4607296|42.2407171 0.000000327 0.000068336 0.000059119 -0.000012048 0.000003718 -0.000033308 -0.000014670 -0.000012607 0.000004313 0.000009709 -0.000012655 0.000000629 0.000008904 -0.000059389 -0.000011025 0.000011046 -0.000011298 -0.000004884 -0.000018545 0.000014232 0.000001113 0.000004348 0.000016044 0.000011524 0.000029889 0.000006201 -0.000016500 -0.000011296 -0.000006338 0.000018662 0.000004358 0.000020902 -0.000009484 -0.000013569 -0.000005326 0.000001608 -0.000019747 0.000004841 0.000000420 0.000004366 -0.000000448 0.000002939 0.000016506 -0.000011305 -0.000031233 0.000000423 -0.000014908 0.000006105 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 4H2O-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 453.8650988440 16 16 16 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) -0.0146127462 0.000000 1.381523 0.000000 1.395970 2.299880 0.000000 1.389678 2.309351 2.320090 0.000000 1.560492 2.376000 2.362829 2.346102 0.000000 2.122946 2.770809 3.199107 2.424274 0.991861 0.000000 2.166283 2.546494 2.734491 3.237902 1.016468 1.672703 0.000000 4.301668 4.694841 3.293886 5.503035 4.275387 5.251276 3.841102 0.000000 3.392347 3.352512 3.609433 4.647930 2.564646 3.167340 1.558463 3.383907 0.000000 3.417063 3.465554 3.245669 4.755217 2.884970 3.689720 2.021524 2.424497 0.987024 0.000000 3.231247 3.715670 4.473289 2.786683 2.640766 1.701464 3.341001 6.911399 4.756514 5.356062 0.000000 2.873435 3.432888 4.100383 2.075165 2.758068 2.032647 3.611994 6.884592 5.101474 5.567578 0.969398 0.000000 3.684880 3.264601 4.032343 4.951175 3.097542 3.590004 2.140384 3.915592 0.963128 1.556060 5.034693 5.368846 0.000000 3.823157 3.998983 5.156263 3.417190 3.321482 2.380786 3.865705 7.568715 5.134656 5.825433 0.962403 1.547841 5.255727 0.000000 3.608219 3.827993 2.769638 4.901376 3.655863 4.624875 3.161192 0.961516 2.689466 1.732739 6.277046 6.251424 3.112526 6.865571 0.000000 2.856046 3.237057 1.844177 4.074596 3.193775 4.178489 2.954948 1.551527 2.972076 2.177517 5.750642 5.601969 3.411735 6.381297 0.972861 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4199,-.7527,.146;-.2426,-.5187,1.4959;.6428,-1.4757,-.3987;-1.6578,-1.3118,-.1476;-.4135,.6303,-.5767;-1.3065,1.058,-.5188;.3355,1.2376,-.255;3.6992,-.4364,-1.053;1.6468,1.9365,.2149;2.3383,1.2603,.0181;-3.0011,1.1188,-.3789;-3.1131,.1634,-.2589;1.6917,2.0902,1.1646;-3.471,1.5423,.3465;3.1245,-.2496,-.3051;2.3892,-.8847,-.353; 2.0784854 0.9715510 0.7832827 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= 224 RedAO= T EigKep= 2.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588129894866 -630.588129895 1 6.287096434890e+02 -2.405381515466e+03 6.922332559843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT64.200S Fri Apr 21 08:44:57 2023 -24.65483 -24.65200 -24.64282 -19.18785 -19.17038 -19.15731 -19.15169 -6.87425 -1.21031 -1.17021 -1.16235 -1.08684 -1.05860 -1.04956 -1.03537 -0.61798 -0.59614 -0.57858 -0.57256 -0.56216 -0.53171 -0.51250 -0.50533 -0.45421 -0.44194 -0.43289 -0.41996 -0.41914 -0.40855 -0.40043 -0.39297 -0.37502 -0.37334 -0.36090 -0.35518 -0.34543 -0.02057 -0.00173 0.02628 0.04601 0.05323 0.07514 0.08729 0.11390 0.11686 0.11928 0.13053 0.13796 0.14998 0.15792 0.16582 0.16969 0.17788 0.18381 0.19032 0.20558 0.22181 0.22933 0.23633 0.24555 0.24705 0.26029 0.26186 0.27492 0.29438 0.29719 0.30707 0.31183 0.32603 0.34224 0.34959 0.35375 0.36225 0.37883 0.38058 0.40386 0.43163 0.45027 0.46900 0.47861 0.48696 0.49288 0.51988 0.52754 0.54302 0.55263 0.55677 0.58317 0.60139 0.63391 0.64914 0.73815 0.87492 0.91613 0.92698 0.95353 0.95765 0.97040 0.99262 1.00048 1.00340 1.01854 1.04482 1.06412 1.08303 1.12348 1.21548 1.22813 1.24746 1.25939 1.28660 1.30364 1.31717 1.33181 1.33539 1.35955 1.36337 1.37853 1.38266 1.39416 1.40101 1.42715 1.44241 1.45120 1.45849 1.47898 1.49104 1.53110 1.55052 1.57220 1.58002 1.60070 1.68563 1.69742 1.72707 1.75872 1.88138 1.92993 1.95176 1.96096 1.99905 2.00776 2.04758 2.07424 2.08470 2.20442 2.20717 2.25157 2.25397 2.29547 2.37117 2.39952 2.46188 2.46910 2.58689 2.59722 2.65734 2.67696 2.76481 2.79703 3.06697 3.07626 3.09718 3.13370 3.14016 3.17662 3.20205 3.25436 3.28427 3.29220 3.29891 3.38922 3.62157 3.65642 3.68355 3.73505 3.77374 3.78542 3.80328 3.80862 3.83218 3.83498 3.84836 3.86369 3.87319 3.88117 3.90508 3.97322 3.97944 4.07542 4.25389 4.26869 4.36606 4.63646 4.64821 4.94240 4.95351 4.97453 5.04644 5.32027 5.34138 5.35327 5.41575 5.58068 5.60533 5.62949 5.69628 6.29221 6.30952 6.36080 6.37325 6.39839 6.43764 6.45543 6.58798 6.65564 14.53119 49.83219 49.84846 49.87107 49.92487 66.81749 66.83270 66.84212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.845870 -0.305222 -0.360106 -0.377662 -0.865580 0.496505 0.560248 0.283384 -0.646914 0.394453 -0.564455 0.291126 0.268831 0.281131 -0.604878 0.303271 -0.00000 0.0157 2.9133 0.2328 2.9226 -33.0728 -49.3467 -48.3927 -5.0395 -7.2923 6.2649 10.5313 -5.7426 -4.7887 -5.0395 -7.2923 6.2649 -11.8771 -0.5730 -0.6377 -3.6757 4.4175 -1.3214 11.7283 3.4871 12.2532 1.6927 -810.0700 -428.2055 -149.7826 -51.3811 -142.8187 -28.5373 21.0768 -6.6083 15.5154 -227.4676 -171.5956 -82.6692 51.5036 -2.1463 7.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5881299 RMSD=3.951e-09 Dipole=-0.12835,1.1382397,-0.1003288 Quadrupole=5.7517132,-3.6441145,-2.1075987,4.1308334,-6.0674226,-5.6526533 PG=C01 [X(B1F3H8O4)] 0 0.4273275098 -0.6963472612 -0.1763777326 0 0.0783075611 -0.5071512851 -1.4996293 0 -0.4920998711 -1.5072495943 0.4913217481 0 1.7389754672 -1.1279306492 -0.0197919506 0 0.3665970091 0.6936794529 0.5302154629 0 1.2014852802 1.2039926152 0.3679466731 0 -0.4693246893 1.219722458 0.2899617208 0 -3.5430680782 -0.7537774089 1.4780124211 0 -1.886915552 1.77998139 -0.034617229 0 -2.4827321812 1.0444313445 0.2450003345 0 2.8557634019 1.4245566504 0.0367449403 0 3.0464366478 0.48215386 -0.0867581955 0 -2.0523944363 1.9098636832 -0.9744908199 0 3.1980295862 1.8768225523 -0.7407697167 0 -3.0765552029 -0.5273721821 0.6683095244 0 -2.2819303998 -1.0878438467 0.6382693679 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 4H2O-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 453.8650988440 16 16 16 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) -0.0146127462 0.000000 1.381523 0.000000 1.395970 2.299880 0.000000 1.389678 2.309351 2.320090 0.000000 1.560492 2.376000 2.362829 2.346102 0.000000 2.122946 2.770809 3.199107 2.424274 0.991861 0.000000 2.166283 2.546494 2.734491 3.237902 1.016468 1.672703 0.000000 4.301668 4.694841 3.293886 5.503035 4.275387 5.251276 3.841102 0.000000 3.392347 3.352512 3.609433 4.647930 2.564646 3.167340 1.558463 3.383907 0.000000 3.417063 3.465554 3.245669 4.755217 2.884970 3.689720 2.021524 2.424497 0.987024 0.000000 3.231247 3.715670 4.473289 2.786683 2.640766 1.701464 3.341001 6.911399 4.756514 5.356062 0.000000 2.873435 3.432888 4.100383 2.075165 2.758068 2.032647 3.611994 6.884592 5.101474 5.567578 0.969398 0.000000 3.684880 3.264601 4.032343 4.951175 3.097542 3.590004 2.140384 3.915592 0.963128 1.556060 5.034693 5.368846 0.000000 3.823157 3.998983 5.156263 3.417190 3.321482 2.380786 3.865705 7.568715 5.134656 5.825433 0.962403 1.547841 5.255727 0.000000 3.608219 3.827993 2.769638 4.901376 3.655863 4.624875 3.161192 0.961516 2.689466 1.732739 6.277046 6.251424 3.112526 6.865571 0.000000 2.856046 3.237057 1.844177 4.074596 3.193775 4.178489 2.954948 1.551527 2.972076 2.177517 5.750642 5.601969 3.411735 6.381297 0.972861 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4199,-.7527,.146;-.2426,-.5187,1.4959;.6428,-1.4757,-.3987;-1.6578,-1.3118,-.1476;-.4135,.6303,-.5767;-1.3065,1.058,-.5188;.3355,1.2376,-.255;3.6992,-.4364,-1.053;1.6468,1.9365,.2149;2.3383,1.2603,.0181;-3.0011,1.1188,-.3789;-3.1131,.1634,-.2589;1.6917,2.0902,1.1646;-3.471,1.5423,.3465;3.1245,-.2496,-.3051;2.3892,-.8847,-.353; 2.0784854 0.9715510 0.7832827 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= 224 RedAO= T EigKep= 2.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588129894866 -630.588129895 1 6.287096434890e+02 -2.405381515466e+03 6.922332559843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.9816 155.34 0.0535 0.000 36 37 0.56705 36 38 -0.39637 -630.294809880 2 Singlet-A 8.1203 152.68 0.1005 0.000 34 37 0.55121 34 38 0.22676 35 37 0.32456 3 Singlet-A 8.1835 151.51 0.0183 0.000 34 37 -0.32175 35 37 0.53455 35 38 -0.24874 36 38 0.10084 4 Singlet-A 8.5527 144.97 0.0065 0.000 35 37 -0.13873 36 37 0.41643 36 38 0.51344 36 39 0.16163 5 Singlet-A 8.6849 142.76 0.0201 0.000 32 37 -0.20146 33 37 0.57590 34 37 0.17702 34 38 -0.12226 35 38 -0.23296 6 Singlet-A 8.8147 140.66 0.0011 0.000 32 37 0.58405 33 37 0.32619 35 38 0.17089 7 Singlet-A 8.8538 140.04 0.0029 0.000 32 37 -0.27245 33 37 0.14823 34 38 -0.12955 35 37 0.24065 35 38 0.54355 36 39 -0.11345 8 Singlet-A 9.0864 136.45 0.0013 0.000 32 37 -0.17449 33 37 0.15553 34 37 -0.20346 34 38 0.61944 9 Singlet-A 9.1892 134.92 0.0023 0.000 31 37 -0.12495 35 38 0.19658 36 38 -0.18857 36 39 0.61069 36 41 -0.11145 10 Singlet-A 9.3056 133.24 0.0041 0.000 31 37 0.65407 32 38 -0.14260 36 39 0.13534 11 Singlet-A 9.3641 132.40 0.0000 0.000 32 38 -0.15023 33 38 0.66756 12 Singlet-A 9.4063 131.81 0.0029 0.000 30 37 0.22184 31 37 0.14226 32 38 0.51054 33 38 0.17413 35 39 0.33642 13 Singlet-A 9.4266 131.53 0.0059 0.000 32 38 -0.37511 35 39 0.55832 14 Singlet-A 9.5394 129.97 0.0172 0.000 30 37 0.64975 32 38 -0.19803 35 39 -0.10099 15 Singlet-A 9.6394 128.62 0.0287 0.000 29 37 0.56024 29 38 -0.15625 31 38 0.35532 16 Singlet-A 9.8669 125.66 0.0064 0.000 30 38 0.10988 32 39 -0.11980 34 39 0.65671 17 Singlet-A 9.9318 124.84 0.0455 0.000 28 37 0.22685 29 37 -0.34130 30 38 0.10031 31 38 0.49690 36 40 0.18617 18 Singlet-A 9.9665 124.40 0.0031 0.000 27 37 -0.10768 28 37 -0.10527 29 37 0.11660 30 38 0.14265 31 38 -0.16737 36 39 0.13095 36 40 0.52130 36 41 0.25203 36 42 0.12528 36 43 0.12051 19 Singlet-A 9.9976 124.01 0.0079 0.000 27 37 0.42707 30 38 -0.39657 32 39 0.21357 33 39 0.14665 34 39 0.14510 36 40 0.19928 20 Singlet-A 10.0816 122.98 0.0070 0.000 26 37 0.10057 28 37 0.33841 29 38 0.10168 31 38 -0.10052 32 39 0.10567 33 39 -0.13090 35 40 -0.13813 36 40 -0.25003 36 41 0.42882 PT3007.100S Fri Apr 21 08:59:18 2023 -24.65483 -24.65200 -24.64282 -19.18785 -19.17038 -19.15731 -19.15169 -6.87425 -1.21031 -1.17021 -1.16235 -1.08684 -1.05860 -1.04956 -1.03537 -0.61798 -0.59614 -0.57858 -0.57256 -0.56216 -0.53171 -0.51250 -0.50533 -0.45421 -0.44194 -0.43289 -0.41996 -0.41914 -0.40855 -0.40043 -0.39297 -0.37502 -0.37334 -0.36090 -0.35518 -0.34543 -0.02057 -0.00173 0.02628 0.04601 0.05323 0.07514 0.08729 0.11390 0.11686 0.11928 0.13053 0.13796 0.14998 0.15792 0.16582 0.16969 0.17788 0.18381 0.19032 0.20558 0.22181 0.22933 0.23633 0.24555 0.24705 0.26029 0.26186 0.27492 0.29438 0.29719 0.30707 0.31183 0.32603 0.34224 0.34959 0.35375 0.36225 0.37883 0.38058 0.40386 0.43163 0.45027 0.46900 0.47861 0.48696 0.49288 0.51988 0.52754 0.54302 0.55263 0.55677 0.58317 0.60139 0.63391 0.64914 0.73815 0.87492 0.91613 0.92698 0.95353 0.95765 0.97040 0.99262 1.00048 1.00340 1.01854 1.04482 1.06412 1.08303 1.12348 1.21548 1.22813 1.24746 1.25939 1.28660 1.30364 1.31717 1.33181 1.33539 1.35955 1.36337 1.37853 1.38266 1.39416 1.40101 1.42715 1.44241 1.45120 1.45849 1.47898 1.49104 1.53110 1.55052 1.57220 1.58002 1.60070 1.68563 1.69742 1.72707 1.75872 1.88138 1.92993 1.95176 1.96096 1.99905 2.00776 2.04758 2.07424 2.08470 2.20442 2.20717 2.25157 2.25397 2.29547 2.37117 2.39952 2.46188 2.46910 2.58689 2.59722 2.65734 2.67696 2.76481 2.79703 3.06697 3.07626 3.09718 3.13370 3.14016 3.17662 3.20205 3.25436 3.28427 3.29220 3.29891 3.38922 3.62157 3.65642 3.68355 3.73505 3.77374 3.78542 3.80328 3.80862 3.83218 3.83498 3.84836 3.86369 3.87319 3.88117 3.90508 3.97322 3.97944 4.07542 4.25389 4.26869 4.36606 4.63646 4.64821 4.94240 4.95351 4.97453 5.04644 5.32027 5.34138 5.35327 5.41575 5.58068 5.60533 5.62949 5.69628 6.29221 6.30952 6.36080 6.37325 6.39839 6.43764 6.45543 6.58798 6.65564 14.53119 49.83219 49.84846 49.87107 49.92487 66.81749 66.83270 66.84212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.845870 -0.305222 -0.360106 -0.377662 -0.865580 0.496505 0.560248 0.283384 -0.646914 0.394453 -0.564455 0.291126 0.268831 0.281131 -0.604878 0.303271 -0.00000 0.0157 2.9133 0.2328 2.9226 -33.0728 -49.3467 -48.3927 -5.0395 -7.2923 6.2649 10.5313 -5.7426 -4.7887 -5.0395 -7.2923 6.2649 -11.8771 -0.5730 -0.6377 -3.6757 4.4175 -1.3214 11.7283 3.4871 12.2532 1.6927 -810.0700 -428.2055 -149.7826 -51.3811 -142.8187 -28.5373 21.0768 -6.6083 15.5154 -227.4676 -171.5956 -82.6692 51.5036 -2.1463 7.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF5gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5881299 RMSD=3.951e-09 PG=C01 [X(B1F3H8O4)] 0 0.4273275098 -0.6963472612 -0.1763777326 0 0.0783075611 -0.5071512851 -1.4996293 0 -0.4920998711 -1.5072495943 0.4913217481 0 1.7389754672 -1.1279306492 -0.0197919506 0 0.3665970091 0.6936794529 0.5302154629 0 1.2014852802 1.2039926152 0.3679466731 0 -0.4693246893 1.219722458 0.2899617208 0 -3.5430680782 -0.7537774089 1.4780124211 0 -1.886915552 1.77998139 -0.034617229 0 -2.4827321812 1.0444313445 0.2450003345 0 2.8557634019 1.4245566504 0.0367449403 0 3.0464366478 0.48215386 -0.0867581955 0 -2.0523944363 1.9098636832 -0.9744908199 0 3.1980295862 1.8768225523 -0.7407697167 0 -3.0765552029 -0.5273721821 0.6683095244 0 -2.2819303998 -1.0878438467 0.6382693679 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4273,-.6963,-.1764;.0783,-.5072,-1.4996;-.4921,-1.5072,.4913;1.739,-1.1279,-.0198;.3666,.6937,.5302;1.2015,1.204,.3679;-.4693,1.2197,.29;-3.5431,-.7538,1.478;-1.8869,1.78,-.0346;-2.4827,1.0444,.245;2.8558,1.4246,.0367;3.0464,.4822,-.0868;-2.0524,1.9099,-.9745;3.198,1.8768,-.7408;-3.0766,-.5274,.6683;-2.2819,-1.0878,.6383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 4H2O-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 453.8650988440 16 16 16 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) -0.0146127462 0.000000 1.381523 0.000000 1.395970 2.299880 0.000000 1.389678 2.309351 2.320090 0.000000 1.560492 2.376000 2.362829 2.346102 0.000000 2.122946 2.770809 3.199107 2.424274 0.991861 0.000000 2.166283 2.546494 2.734491 3.237902 1.016468 1.672703 0.000000 4.301668 4.694841 3.293886 5.503035 4.275387 5.251276 3.841102 0.000000 3.392347 3.352512 3.609433 4.647930 2.564646 3.167340 1.558463 3.383907 0.000000 3.417063 3.465554 3.245669 4.755217 2.884970 3.689720 2.021524 2.424497 0.987024 0.000000 3.231247 3.715670 4.473289 2.786683 2.640766 1.701464 3.341001 6.911399 4.756514 5.356062 0.000000 2.873435 3.432888 4.100383 2.075165 2.758068 2.032647 3.611994 6.884592 5.101474 5.567578 0.969398 0.000000 3.684880 3.264601 4.032343 4.951175 3.097542 3.590004 2.140384 3.915592 0.963128 1.556060 5.034693 5.368846 0.000000 3.823157 3.998983 5.156263 3.417190 3.321482 2.380786 3.865705 7.568715 5.134656 5.825433 0.962403 1.547841 5.255727 0.000000 3.608219 3.827993 2.769638 4.901376 3.655863 4.624875 3.161192 0.961516 2.689466 1.732739 6.277046 6.251424 3.112526 6.865571 0.000000 2.856046 3.237057 1.844177 4.074596 3.193775 4.178489 2.954948 1.551527 2.972076 2.177517 5.750642 5.601969 3.411735 6.381297 0.972861 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4199,-.7527,.146;-.2426,-.5187,1.4959;.6428,-1.4757,-.3987;-1.6578,-1.3118,-.1476;-.4135,.6303,-.5767;-1.3065,1.058,-.5188;.3355,1.2376,-.255;3.6992,-.4364,-1.053;1.6468,1.9365,.2149;2.3383,1.2603,.0181;-3.0011,1.1188,-.3789;-3.1131,.1634,-.2589;1.6917,2.0902,1.1646;-3.471,1.5423,.3465;3.1245,-.2496,-.3051;2.3892,-.8847,-.353; 2.0784854 0.9715510 0.7832827 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= 384 RedAO= T EigKep= 5.98D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.591291780905 -630.624644739576 -0.033352958671 -630.624820345704 -0.000175606127 -630.625077524965 -0.000257179261 -630.625093046667 -0.000015521702 -630.625094029928 -0.000000983261 -630.625094111055 -0.000000081128 -630.625094121351 -0.000000010295 -630.625094121374 -0.000000000024 -630.625094121428 -0.000000000053 -630.625094121 10 6.285996102417e+02 -2.405540137954e+03 6.924649474933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1531S Fri Apr 21 09:05:41 2023 -24.65247 -24.64950 -24.63942 -19.18446 -19.16888 -19.15629 -19.15037 -6.86261 -1.20545 -1.16622 -1.15774 -1.08303 -1.05557 -1.04694 -1.03278 -0.61409 -0.59174 -0.57541 -0.56985 -0.55945 -0.52760 -0.50857 -0.50157 -0.45307 -0.44086 -0.43140 -0.41772 -0.41725 -0.40754 -0.39889 -0.39156 -0.37359 -0.37177 -0.35988 -0.35456 -0.34490 -0.02008 -0.00171 0.02569 0.04474 0.05196 0.07440 0.08645 0.11022 0.11457 0.11649 0.12887 0.13577 0.14825 0.15609 0.16237 0.16823 0.17534 0.18090 0.18556 0.20185 0.21092 0.22449 0.22901 0.23479 0.24438 0.24953 0.26088 0.27028 0.28303 0.28621 0.29459 0.30273 0.31125 0.32950 0.33894 0.34480 0.35555 0.36509 0.37432 0.39327 0.40414 0.41448 0.42922 0.44372 0.45014 0.46226 0.46557 0.48001 0.48370 0.50278 0.51189 0.53313 0.53859 0.54849 0.55604 0.60097 0.61135 0.61754 0.63752 0.64339 0.65656 0.67347 0.68952 0.69842 0.70445 0.75305 0.76699 0.78921 0.79759 0.82274 0.82430 0.83637 0.85785 0.86518 0.87050 0.90165 0.92341 0.93025 0.94737 0.96696 0.98706 0.99423 1.00859 1.01756 1.02346 1.04017 1.04344 1.07405 1.08193 1.09771 1.11348 1.12016 1.13064 1.15969 1.16681 1.18193 1.19667 1.20083 1.20652 1.22876 1.24908 1.27734 1.28111 1.29884 1.30297 1.31481 1.31764 1.32382 1.32983 1.34499 1.36240 1.37602 1.38291 1.40306 1.42269 1.42575 1.43419 1.45298 1.47809 1.48546 1.50050 1.50417 1.52609 1.55118 1.55693 1.56966 1.58131 1.59959 1.61129 1.64054 1.65275 1.67066 1.68749 1.70666 1.73535 1.74243 1.77417 1.80096 1.82991 1.85988 1.89391 1.93228 1.99480 2.01533 2.05804 2.10797 2.13040 2.16509 2.20383 2.24893 2.30241 2.34104 2.35772 2.49390 2.52471 2.57002 2.60091 2.66087 2.70602 2.72437 2.74229 2.75453 2.77197 2.78141 2.82819 2.87303 2.97130 3.00799 3.03006 3.08887 3.12722 3.14583 3.20812 3.25333 3.29620 3.30431 3.32075 3.33082 3.34755 3.35421 3.38462 3.40118 3.43565 3.44878 3.45418 3.48947 3.50555 3.54041 3.61418 3.66137 3.67702 3.69393 3.72794 3.74914 3.94955 3.98840 3.99424 4.04533 4.07347 4.08289 4.13055 4.16419 4.19730 4.24445 4.28133 4.31160 4.44328 4.55053 4.60309 4.61174 4.62970 4.65322 4.65727 4.68148 4.69861 4.70015 4.71794 4.73681 4.75858 4.76183 4.76603 4.79738 4.80832 4.82864 4.88556 4.89905 4.93176 4.95677 4.97008 4.99325 5.01574 5.03202 5.06788 5.07217 5.10836 5.11447 5.13079 5.13906 5.15384 5.19011 5.22169 5.23342 5.23789 5.25579 5.29671 5.34178 5.36932 5.37706 5.40402 5.42822 5.43367 5.45183 5.50623 5.53123 5.54548 5.57637 5.58425 5.62201 5.67048 5.67894 5.72933 5.74698 5.76448 5.77984 5.80742 5.86899 6.07609 6.37419 6.41808 6.48390 6.48696 6.54255 6.56835 6.64529 6.64995 6.65590 6.65750 6.66806 6.71376 6.72890 6.74816 6.77701 6.81681 6.87524 6.90793 6.90947 6.93451 6.95105 6.98238 6.98734 7.00015 7.02045 7.05460 7.07388 7.15875 7.17201 7.24577 7.32788 7.33202 7.45363 7.45608 7.50139 7.62128 7.99529 8.00468 14.32251 14.33990 14.36077 14.37013 14.38558 14.40183 14.42469 14.42945 14.44125 14.44638 14.47741 14.55081 14.63929 14.64786 14.66047 14.79370 14.93479 15.02904 15.03873 15.05809 16.02304 19.33629 19.34633 19.35716 19.36897 19.37590 19.39460 19.40007 19.40537 19.45119 19.45975 19.46550 19.57062 19.59318 19.60466 19.62036 49.96492 49.97763 50.00081 50.06857 66.98689 67.07131 67.08441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.171700 -0.392867 -0.387030 -0.457427 -0.990888 0.477657 0.613095 0.238264 -0.684186 0.438446 -0.551007 0.315356 0.233743 0.229526 -0.608385 0.354005 -0.00000 0.0563 2.9401 0.1314 2.9436 -33.0581 -48.6233 -48.0734 -4.8661 -6.7719 5.9268 10.1935 -5.3717 -4.8218 -4.8661 -6.7719 5.9268 -10.1021 0.0125 -0.6642 -3.9916 5.1170 -1.5993 11.1814 3.5350 11.6333 1.7230 -810.8692 -422.9087 -149.1175 -50.7110 -136.2967 -27.0288 19.8814 -5.9387 14.8242 -225.8871 -170.8935 -82.2354 48.7283 -1.8067 6.7261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6250941 RMSD=2.794e-09 Dipole=-0.1407244,1.1480036,-0.0589926 Quadrupole=5.6133684,-3.386664,-2.2267043,3.9936146,-5.6914736,-5.3536547 PG=C01 [X(B1F3H8O4)] 0 0.4273275098 -0.6963472612 -0.1763777326 0 0.0783075611 -0.5071512851 -1.4996293 0 -0.4920998711 -1.5072495943 0.4913217481 0 1.7389754672 -1.1279306492 -0.0197919506 0 0.3665970091 0.6936794529 0.5302154629 0 1.2014852802 1.2039926152 0.3679466731 0 -0.4693246893 1.219722458 0.2899617208 0 -3.5430680782 -0.7537774089 1.4780124211 0 -1.886915552 1.77998139 -0.034617229 0 -2.4827321812 1.0444313445 0.2450003345 0 2.8557634019 1.4245566504 0.0367449403 0 3.0464366478 0.48215386 -0.0867581955 0 -2.0523944363 1.9098636832 -0.9744908199 0 3.1980295862 1.8768225523 -0.7407697167 0 -3.0765552029 -0.5273721821 0.6683095244 0 -2.2819303998 -1.0878438467 0.6382693679