Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF41 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7923,.3852,.1644;1.2725,-.6473,.9684;-.0266,1.2311,.9379;1.8031,1.0957,-.4296;-.0374,-.2582,-.9231;-.6858,-1.0195,-.6106;-.4757,.3786,-1.5813;-1.7799,-.1577,2.417;.934,-4.0645,1.142;-.2147,3.09,-.1283;-1.099,1.4831,-2.4692;-2.0574,1.505,-2.5053;-1.4634,-2.1026,-.0669;-1.6465,-1.8356,.8569;-.8139,2.3231,-2.041;-.8074,-2.8253,.0055;.813,-3.6217,.3002;1.3682,-2.8363,.3412;-1.4727,-1.0633,2.509;-.5155,-.9719,2.5456;-.1593,3.5321,-.9833;.783,3.5377,-1.1747; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212290/Gau-18560.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212290/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF41/ #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 6Agua-BF3 CONF41 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 17 18 20 22 1.394 1.4087 1.3709 1.5117 1.0477 1.0153 1.4399 1.5482 0.9607 0.9588 0.9642 0.9593 0.985 0.9789 0.9788 1.832 1.7347 1.8294 0.9626 0.9623 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 16 8 8 14 10 10 15 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 17 16 18 18 14 20 20 15 22 22 109.1684 112.3241 106.7789 110.8146 109.3609 108.2761 115.7473 115.8683 112.457 116.1123 104.0339 106.6247 104.6091 102.7898 104.8877 161.4951 157.9793 117.0146 105.464 99.3551 106.2997 103.4248 99.7111 101.5007 103.6201 104.6238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 21 13 11 21 8 10 1 8 10 1 -1 -1 -1 -2 -2 -2 177.62 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2607 165.7487 186.4367 179.6529 181.8841 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 20 13 13 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 14 14 16 16 19 19 19 17 17 17 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 19 19 17 17 8 20 8 9 18 9 43.7895 178.6334 -74.2092 60.6346 164.9468 -60.2093 -118.6723 -3.2292 15.7555 131.1986 29.7243 -78.6006 -107.2085 144.4666 -33.7031 72.1657 86.5639 -167.5673 -29.6076 78.2114 36.123 -73.0229 82.517 -24.6674 107.1845 102.0084 -10.7791 112.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 678.3004030602 22 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 30 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00174 0.00298 0.00439 0.00515 0.00784 0.01085 0.01299 0.01590 0.02093 0.02573 0.02719 0.03131 0.03598 0.03705 0.04868 0.05077 0.05307 0.05684 0.05790 0.06285 0.07032 0.07616 0.08042 0.08400 0.09831 0.10560 0.12225 0.12592 0.13169 0.14123 0.14954 0.15717 0.15958 0.16305 0.16773 0.17965 0.21136 0.24826 0.25402 0.25694 0.31761 0.38772 0.42024 0.43941 0.45387 0.45970 0.48790 0.50512 0.51648 0.53788 0.54796 0.55115 0.55199 0.55277 0.55768 0.56076 0.57306 0.91647 1.39390 -1.04030268e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67329 2.68406 2.59093 2.85170 1.97062 1.90479 2.78192 3.00610 1.81909 1.81642 1.83629 1.81708 1.86461 1.85229 1.84818 3.47347 3.29290 3.50401 1.83080 1.83021 1.82006 1.89069 1.97867 1.85231 1.92985 1.90294 1.90674 2.00563 2.00390 1.96935 2.14015 1.84344 1.87652 1.83119 1.79087 1.82288 2.73630 2.61804 2.33770 1.86368 1.76110 2.09143 1.83053 1.72741 1.76359 1.83259 1.98541 3.09941 2.99723 2.84505 3.26725 3.10010 3.16550 0.72301 3.05008 -1.31010 1.01696 2.86227 -1.09385 -2.28941 -0.16257 0.02401 2.15085 0.48603 -1.39569 -1.87315 2.52831 -0.32924 1.57249 1.92714 -2.45431 -0.62269 1.25481 0.54381 -1.36334 1.94548 -0.02623 1.97171 2.38806 0.18127 2.20678 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00021 0.00001 0.00008 0.00005 -0.00009 -0.00008 0.00017 0.00055 0.00000 -0.00004 -0.00003 -0.00001 -0.00006 -0.00003 -0.00003 0.00012 0.00022 -0.00008 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00002 0.00003 -0.00011 0.00002 0.00004 -0.00005 -0.00055 -0.00007 -0.00003 0.00002 0.00005 0.00008 0.00001 0.00003 0.00078 0.00023 0.00049 -0.00010 -0.00011 -0.00015 0.00076 -0.00002 0.00001 -0.00000 0.00006 -0.00022 0.00029 0.00022 -0.00009 0.00034 0.00033 0.00029 0.00028 0.00032 0.00031 0.00031 -0.00021 0.00027 -0.00025 -0.00002 -0.00009 -0.00012 -0.00019 0.00040 0.00073 -0.00040 -0.00006 0.00066 0.00074 0.00069 0.00063 -0.00152 -0.00125 -0.00028 0.00079 -0.00100 0.00179 0.00010 0.00001 -0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00006 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00018 0.00005 0.00002 0.00001 0.00000 0.00004 0.00004 -0.00008 0.00001 -0.00005 0.00003 0.00006 -0.00003 -0.00002 0.00020 -0.00001 0.00010 -0.00006 0.00002 -0.00003 -0.00010 -0.00017 0.00029 -0.00010 0.00009 0.00000 0.00001 0.00002 -0.00006 0.00006 -0.00005 0.00004 0.00007 0.00004 -0.00019 0.00007 -0.00011 -0.00028 -0.00027 -0.00026 -0.00025 -0.00026 -0.00025 -0.00009 0.00019 -0.00004 0.00024 0.00001 0.00003 0.00004 0.00006 -0.00028 -0.00025 0.00006 0.00008 0.00019 0.00018 -0.00010 -0.00003 -0.00016 -0.00019 0.00003 0.00046 0.00024 0.00022 -0.00011 0.00003 0.00002 0.00002 -0.00009 -0.00009 0.00019 0.00049 0.00000 -0.00003 -0.00003 -0.00000 -0.00005 -0.00002 -0.00003 0.00012 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00000 0.00003 -0.00001 -0.00008 0.00008 0.00002 -0.00007 -0.00035 -0.00007 0.00006 -0.00004 0.00007 0.00004 -0.00010 -0.00014 0.00106 0.00013 0.00059 -0.00009 -0.00009 -0.00013 0.00069 0.00003 -0.00004 0.00004 0.00014 -0.00018 0.00010 0.00030 -0.00020 0.00006 0.00006 0.00003 0.00003 0.00006 0.00005 0.00022 -0.00002 0.00024 -0.00000 -0.00001 -0.00005 -0.00008 -0.00013 0.00012 0.00047 -0.00034 0.00001 0.00085 0.00093 0.00059 0.00060 -0.00168 -0.00143 -0.00024 0.00125 -0.00076 0.00202 2.67319 2.68408 2.59095 2.85172 1.97053 1.90470 2.78212 3.00659 1.81909 1.81640 1.83626 1.81707 1.86456 1.85227 1.84815 3.47359 3.29294 3.50398 1.83077 1.83019 1.82005 1.89072 1.97871 1.85231 1.92987 1.90292 1.90665 2.00571 2.00391 1.96929 2.13980 1.84337 1.87659 1.83114 1.79094 1.82292 2.73620 2.61790 2.33876 1.86381 1.76169 2.09134 1.83044 1.72728 1.76429 1.83262 1.98536 3.09945 2.99736 2.84487 3.26735 3.10040 3.16530 0.72308 3.05014 -1.31007 1.01699 2.86233 -1.09379 -2.28919 -0.16259 0.02424 2.15085 0.48602 -1.39574 -1.87323 2.52818 -0.32912 1.57296 1.92680 -2.45430 -0.62184 1.25574 0.54440 -1.36274 1.94380 -0.02767 1.97147 2.38931 0.18051 2.20880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.001694 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.183760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 17 18 20 22 1.4146 1.4203 1.3711 1.5091 1.0428 1.008 1.4721 1.5908 0.9626 0.9612 0.9717 0.9616 0.9867 0.9802 0.978 1.8381 1.7425 1.8542 0.9688 0.9685 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 16 8 8 14 10 10 15 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 17 16 18 18 14 20 20 15 22 22 108.3287 113.3693 106.1295 110.5722 109.0302 109.248 114.9142 114.815 112.8357 122.6216 105.6216 107.5169 104.9194 102.6095 104.4431 156.7782 150.0027 133.9401 106.7813 100.9036 119.8301 104.8819 98.9732 101.0465 104.9995 113.7555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 15 6 7 13 11 21 13 11 8 10 1 8 10 -1 -1 -1 -2 -2 177.5832 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7285 163.0095 187.1995 177.6229 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 20 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 14 14 16 16 19 19 19 17 17 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 19 19 17 17 8 20 8 9 18 41.4257 174.7566 -75.0633 58.2675 163.9962 -62.6729 -131.1737 -9.3144 1.3755 123.2349 27.8476 -79.9672 -107.3235 144.8617 -18.8642 90.0969 110.4171 -140.6219 -35.6774 71.8954 31.1581 -78.1136 111.4679 -1.503 112.9709 136.8255 10.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0219435564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7923,.3852,.1644;1.2725,-.6474,.9684;-.0266,1.2311,.9379;1.8031,1.0957,-.4296;-.0374,-.2582,-.9231;-.6858,-1.0195,-.6106;-.4757,.3786,-1.5813;-1.7799,-.1577,2.417;.934,-4.0646,1.142;-.2147,3.09,-.1283;-1.099,1.4831,-2.4692;-2.0574,1.505,-2.5053;-1.4634,-2.1026,-.0669;-1.6465,-1.8356,.8569;-.8139,2.3231,-2.041;-.8074,-2.8253,.0055;.813,-3.6217,.3002;1.3682,-2.8363,.3413;-1.4727,-1.0633,2.509;-.5155,-.9719,2.5456;-.1593,3.5321,-.9833;.783,3.5377,-1.1747; 0.000000 1.393959 0.000000 1.408677 2.284074 0.000000 1.370853 2.296533 2.288234 0.000000 1.511659 2.333418 2.383565 2.337532 0.000000 2.181444 2.542908 2.810244 3.271295 1.047677 0.000000 2.157603 3.257198 2.697123 2.652054 1.015310 1.714975 0.000000 3.462014 3.414017 2.681567 4.744703 3.768651 3.332581 4.239666 0.000000 4.558097 3.438313 5.385913 5.463829 4.438051 3.868770 5.398617 4.924864 0.000000 2.900961 4.169181 2.151177 2.853002 3.445830 4.164437 3.087208 4.413128 7.356661 0.000000 3.423191 4.688233 3.580728 3.568229 2.559221 3.144549 1.548161 5.199080 6.924597 2.973876 0.000000 4.062267 5.271332 4.006814 4.402198 3.113309 3.441576 2.150432 5.202920 7.298696 3.399672 0.959291 0.000000 3.366162 3.267214 3.766615 4.585908 2.483579 1.439891 3.070033 3.170570 3.325419 5.340937 4.331340 4.394652 0.000000 3.370428 3.153588 3.469213 4.706129 2.871567 1.934580 3.495479 2.294991 3.421779 5.223226 4.730361 4.757394 0.978917 0.000000 3.346462 4.715127 3.268919 3.309308 2.918159 3.638035 2.026472 5.192399 7.347651 2.146075 0.984992 1.559204 4.889274 5.136693 0.000000 3.590536 3.161728 4.234789 4.730570 2.836400 1.911881 3.590695 3.725228 2.420668 5.946431 4.977102 5.159299 0.978785 1.551981 5.540221 0.000000 4.009253 3.082882 4.965968 4.875085 3.678654 3.138024 4.604680 4.816978 0.958845 6.803403 6.114256 6.510991 2.761287 3.090222 6.593022 1.829411 0.000000 3.277375 2.279031 4.341088 4.030393 3.197002 2.902681 4.175140 4.625393 1.529147 6.152002 5.713407 6.219690 2.953481 3.218068 6.087339 2.201357 0.962647 0.000000 3.567358 3.175357 3.134332 4.901818 3.806284 3.217636 4.450132 0.960678 4.082722 5.078142 5.604116 5.664028 2.777722 1.831988 5.709991 3.132911 4.080315 3.989201 0.000000 3.036815 2.406226 2.770697 4.301457 3.573454 3.161103 4.342372 1.509328 3.692668 4.872217 5.613816 5.832952 3.000357 2.208351 5.655265 3.157920 3.718636 3.447260 0.962251 0.000000 3.482225 4.829816 3.000565 3.177077 3.792806 4.597140 3.225274 5.272899 7.963784 0.964193 2.699908 3.166774 5.855803 5.866087 1.734655 6.466462 7.332797 6.681684 5.919411 5.732881 0.000000 3.425083 4.727233 3.230882 2.749383 3.891690 4.821153 3.424803 5.755382 7.948821 1.513539 3.072299 3.737641 6.171371 6.237154 2.185343 6.664078 7.309764 6.577873 6.310843 5.988518 0.961513 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3179,-.6895,-.5254;-.944,-1.23,-.7671;.7837,-1.1429,.7244;1.2132,-.9929,-1.5182;.1486,.812,-.4824;-.6795,1.1614,.056;.9897,1.3474,-.2908;-1.0899,-.9159,2.6293;-4.1556,-.0562,-1.1279;2.9107,-.8247,.7687;2.3497,2.0053,.0475;2.3763,2.5317,.849;-1.8954,1.5046,.7466;-2.0158,.7899,1.4046;2.9551,1.2418,.1916;-2.5829,1.3412,.0693;-3.4177,.5197,-1.336;-2.7077,-.0652,-1.6196;-1.9559,-.8502,2.2187;-1.8785,-1.4138,1.4426;3.6546,-.3312,.4042;3.7428,-.6802,-.4874; 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0.000000 1.414646 0.000000 1.420341 2.298326 0.000000 1.371062 2.328029 2.294721 0.000000 1.509057 2.337648 2.385872 2.349722 0.000000 2.165765 2.509136 2.803201 3.268811 1.042808 0.000000 2.137763 3.250556 2.661725 2.666281 1.007973 1.708601 0.000000 3.728862 3.459088 3.005002 5.001512 4.116251 3.646976 4.623917 0.000000 4.563952 3.453413 5.550713 5.324121 4.420200 3.949403 5.373959 5.300503 0.000000 2.716232 3.968048 1.889246 2.752915 3.327571 4.018943 3.013097 4.571792 7.230851 0.000000 3.407803 4.700294 3.519127 3.568863 2.591807 3.195921 1.590761 5.646011 6.950399 2.953100 0.000000 4.173611 5.404824 4.119657 4.484201 3.238957 3.609071 2.259269 5.874775 7.475975 3.531848 0.961555 0.000000 3.372751 3.214447 3.786805 4.601264 2.510189 1.472130 3.100670 3.381795 3.543557 5.210844 4.431517 4.626590 0.000000 3.377004 3.073518 3.501388 4.715415 2.903690 1.967474 3.530860 2.462816 3.739663 5.082714 4.830521 5.027356 0.980190 0.000000 3.344764 4.730645 3.179211 3.362804 2.963784 3.669169 2.085535 5.569051 7.380662 2.151630 0.986709 1.571407 4.947116 5.184694 0.000000 3.597825 3.121825 4.264477 4.734808 2.853663 1.937084 3.609852 3.872415 2.614508 5.800666 5.063152 5.358585 0.978015 1.547737 5.597547 0.000000 3.784874 2.847155 4.808058 4.600805 3.489879 3.014035 4.427740 4.814159 0.961211 6.422630 5.998646 6.517078 2.745148 3.065537 6.453577 1.854240 0.000000 3.034238 1.971195 4.101124 3.789775 3.071701 2.817164 4.065117 4.452215 1.549278 5.727960 5.650784 6.266618 2.923937 3.096550 5.981193 2.248650 0.968816 0.000000 3.462135 2.915777 3.117178 4.779390 3.764103 3.188488 4.433934 0.962619 4.352564 4.877063 5.662526 5.958387 2.765997 1.838083 5.708322 3.079439 3.904058 3.597653 0.000000 2.733518 2.051124 2.533263 3.977251 3.336647 2.980782 4.094912 1.530853 4.052128 4.396767 5.399528 5.841884 2.945675 2.207231 5.382331 3.129764 3.582744 3.061415 0.968503 0.000000 3.428521 4.770373 2.803875 3.241996 3.790400 4.547702 3.245894 5.442943 7.936997 0.971721 2.701421 3.223310 5.804365 5.783972 1.742526 6.424053 7.090016 6.432696 5.753037 5.309814 0.000000 3.647324 4.959733 3.245419 3.089449 4.173542 5.050795 3.698651 6.086220 8.175550 1.535028 3.214789 3.863888 6.392786 6.408417 2.305682 6.913786 7.360423 6.639256 6.332835 5.773840 0.963134 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2836,-.5133,-.6536;-1.0233,-1.001,-.8889;.8256,-1.2079,.4604;1.1106,-.6271,-1.7412;.129,.9447,-.2966;-.6705,1.1594,.3375;.982,1.4053,-.0203;-1.3403,-1.7142,2.4809;-4.0972,.452,-1.4943;2.7052,-1.0175,.4686;2.4329,1.9216,.3782;2.5986,2.4425,1.1693;-1.8943,1.3388,1.1359;-2.0128,.4893,1.6104;2.9972,1.1139,.4309;-2.5959,1.3375,.4545;-3.2407,.7602,-1.1854;-2.5996,.0665,-1.4005;-1.9609,-1.3321,1.8521;-1.6237,-1.5904,.9817;3.5477,-.539,.3949;3.9135,-.8076,-.4546; 1.1956076 0.5490144 0.5369801 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -2.17966294e-01 -1.08488581e-02 7.45867019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000331791 -0.002104279 -0.002483529 -0.000014843 -0.009404759 0.004644089 -0.005943297 0.005238591 0.001604441 0.003747195 0.006401299 -0.004107625 -0.001900423 -0.000883288 -0.002285792 0.002029060 0.002641885 -0.000254363 0.001950712 -0.002105211 0.002627459 -0.001076598 0.004040803 0.000571056 0.001205516 -0.002599925 0.002956435 0.000233676 -0.002723369 0.005040782 0.001039812 -0.000937501 -0.001236745 -0.003218641 0.000426563 -0.001449803 -0.001535833 -0.001199555 -0.001003044 -0.000819142 -0.000695144 0.001833240 -0.000478622 0.002487985 0.000421100 -0.000147027 -0.001624873 0.000199215 -0.003651341 -0.000490363 -0.003007209 0.003107088 0.004867308 0.000952306 -0.002133809 -0.003159589 -0.001759355 0.005251980 0.001011261 -0.000138680 -0.001867504 -0.000178737 -0.002813068 0.003890247 0.000990901 -0.000310911 0.009404759 0.002825854 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.546431467266 -783.546432385553 -0.000000918287 -783.546432374522 0.000000011031 -783.546432403931 -0.000000029409 -783.546432404305 -0.000000000375 -783.546432404349 -0.000000000044 -783.546432404 6 7.811794219816e+02 -3.226681607951e+03 9.782565454672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT21352.900S Fri Sep 30 02:25:59 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.858898 -0.381316 -0.414903 -0.337420 -0.911329 0.547456 0.545362 0.261223 0.265988 0.281767 -0.674264 0.274052 -0.729830 0.394566 0.396968 0.391769 -0.553415 0.297320 -0.511418 0.261876 -0.524324 0.260973 -0.00000 -24.66741 -24.65989 -24.64820 -19.17682 -19.15280 -19.14962 -19.14932 -19.14843 -19.14257 -6.87947 -1.21787 -1.17692 -1.16856 -1.07802 -1.04768 -1.04334 -1.03821 -1.03264 -1.02528 -0.60839 -0.60044 -0.56965 -0.56744 -0.56206 -0.55953 -0.54853 -0.53777 -0.51766 -0.50962 -0.45380 -0.44834 -0.43820 -0.43055 -0.42171 -0.41996 -0.40958 -0.40726 -0.39815 -0.39060 -0.38519 -0.37555 -0.35081 -0.34873 -0.34256 -0.34195 -0.33492 -0.01857 -0.00115 0.01755 0.02275 0.05433 0.06103 0.08069 0.09104 0.09947 0.11238 0.11838 0.12933 0.13260 0.13887 0.14663 0.14962 0.16014 0.16273 0.16743 0.17459 0.18057 0.18556 0.19376 0.19777 0.20385 0.21305 0.21627 0.22839 0.23560 0.23854 0.24483 0.25195 0.25904 0.26618 0.27097 0.28494 0.28766 0.29168 0.29727 0.30400 0.31308 0.32935 0.33618 0.33742 0.35193 0.36513 0.38055 0.38905 0.39500 0.40181 0.40443 0.43529 0.45484 0.46945 0.47783 0.48340 0.49418 0.51401 0.52527 0.53452 0.54574 0.55110 0.55576 0.56343 0.57434 0.59295 0.59841 0.61447 0.62188 0.67823 0.70536 0.76465 0.90365 0.91434 0.93339 0.93759 0.95010 0.95284 0.97946 0.98279 0.98928 0.99685 1.00197 1.02389 1.02633 1.04547 1.06286 1.07327 1.08311 1.08976 1.10539 1.18248 1.20884 1.22184 1.22512 1.23980 1.24818 1.26962 1.27714 1.30598 1.31722 1.33642 1.34257 1.35568 1.37340 1.37774 1.38605 1.39522 1.40547 1.42176 1.42775 1.44082 1.44881 1.45898 1.46319 1.48209 1.50965 1.51567 1.53095 1.56920 1.59241 1.60889 1.61382 1.62303 1.65767 1.69997 1.70668 1.71865 1.74026 1.75598 1.77037 1.83085 1.87896 1.94474 1.96750 1.99067 1.99655 2.00052 2.03239 2.06368 2.12600 2.13778 2.17151 2.19388 2.21591 2.25502 2.26876 2.28560 2.30840 2.34364 2.38326 2.42814 2.45443 2.47953 2.49932 2.56124 2.62753 2.66236 2.66567 2.69144 2.70446 2.78236 2.81636 2.88174 3.07326 3.07482 3.09245 3.10005 3.10218 3.13616 3.15055 3.15910 3.17386 3.20652 3.22457 3.25918 3.27659 3.29518 3.30237 3.30565 3.32427 3.45036 3.59251 3.65675 3.67934 3.69477 3.70911 3.76496 3.78838 3.79148 3.80621 3.81267 3.81967 3.84293 3.86412 3.86879 3.88011 3.88783 3.89615 3.89801 3.92146 3.94692 3.97339 4.07548 4.23188 4.26280 4.37394 4.63044 4.65315 4.95237 4.95674 4.98344 5.00271 5.01439 5.07308 5.34004 5.34463 5.36368 5.37211 5.37789 5.49889 5.58749 5.60390 5.62062 5.63152 5.63472 5.78349 6.30310 6.34145 6.36891 6.41104 6.42895 6.44621 6.50703 6.58569 6.66292 14.53681 49.84656 49.85160 49.86233 49.87708 49.91003 49.96189 66.82226 66.83683 66.85221 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 B F F F O H H H H H O H O H H H O H O H O H 0.827818 -0.380462 -0.392297 -0.315807 -0.876660 0.539490 0.549435 0.267034 0.291880 0.287762 -0.677609 0.279494 -0.665334 0.371798 0.399049 0.355077 -0.587982 0.293837 -0.548950 0.278695 -0.558799 0.262531 -0.00000 -4.21226119e-02 -1.20007310e-01 5.91344749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1071 -0.3050 1.5030 1.5374 -50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228 6.7923 -3.6289 -3.1634 3.7555 6.2955 2.0228 -26.7869 -8.1009 14.3858 17.5881 -0.9081 -41.9430 -1.5928 -6.7061 13.1153 12.4856 -1356.7135 -499.9831 -433.0144 -15.7777 57.2650 28.2069 16.1523 26.0339 -18.6433 -364.7205 -332.7479 -151.7819 68.9406 28.2231 29.3612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5464324 8.37E-9 1.183E-5 -1.5236989,2.852581,-1.328882,-4.3944974,3.1330478,-3.9851181 C01 [X(B1F3H12O6)] -0.5170741 0.0935086 0.2995917 0.000025200 0.000008503 -0.000029302 -0.000002039 -0.000023560 0.000012018 -0.000014601 0.000003342 0.000007349 -0.000010367 -0.000004229 0.000001269 -0.000005726 0.000000154 0.000011039 0.000009097 0.000014899 -0.000005200 0.000008791 -0.000011265 0.000014224 -0.000005335 0.000004818 -0.000010908 0.000023780 0.000003472 -0.000001329 -0.000001015 0.000013416 0.000002082 -0.000010285 0.000012075 0.000003161 -0.000003678 -0.000007133 -0.000005650 0.000000746 0.000008905 -0.000008939 0.000002021 -0.000015393 0.000010852 0.000014680 0.000013433 -0.000000377 -0.000010713 -0.000008164 -0.000010735 -0.000044880 0.000007383 0.000005321 0.000018195 -0.000006845 0.000005939 0.000007394 -0.000002233 0.000010815 0.000004834 0.000002739 -0.000002594 -0.000007784 -0.000010954 0.000005518 0.000001684 -0.000003366 -0.000014551 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.3233,.13;1.1354,-.7141,1.0157;-.0516,1.2463,.8415;1.8296,.9633,-.4418;-.0665,-.3275,-.9516;-.7422,-1.047,-.6151;-.4747,.3125,-1.6149;-1.802,-.24,2.7799;1.1937,-4.1629,.8482;-.1084,2.8872,-.0931;-1.0119,1.4937,-2.535;-1.9306,1.5587,-2.8113;-1.564,-2.1158,-.0239;-1.7268,-1.8278,.8988;-.786,2.3267,-2.0569;-.9273,-2.8534,.0595;.8061,-3.4563,.3244;1.2466,-2.6359,.5918;-1.3427,-1.0439,2.5163;-.4335,-.7632,2.336;-.193,3.46,-.8735;.7003,3.7738,-1.0503; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF41 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.3233,.13;1.1354,-.7141,1.0157;-.0516,1.2463,.8415;1.8296,.9633,-.4418;-.0665,-.3275,-.9516;-.7422,-1.047,-.6151;-.4747,.3125,-1.6149;-1.802,-.24,2.7799;1.1937,-4.1629,.8482;-.1084,2.8872,-.0931;-1.0119,1.4937,-2.535;-1.9306,1.5587,-2.8113;-1.564,-2.1158,-.0239;-1.7268,-1.8278,.8988;-.786,2.3267,-2.0569;-.9273,-2.8534,.0595;.8061,-3.4563,.3244;1.2466,-2.6359,.5918;-1.3427,-1.0439,2.5163;-.4335,-.7632,2.336;-.193,3.46,-.8735;.7003,3.7738,-1.0503; Optimization 6Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF41/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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 17 18 20 22 1.4146 1.4203 1.3711 1.5091 1.0428 1.008 1.4721 1.5908 0.9626 0.9612 0.9717 0.9616 0.9867 0.9802 0.978 1.8381 1.7425 1.8542 0.9688 0.9685 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 16 8 8 14 10 10 15 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 17 16 18 18 14 20 20 15 22 22 108.3287 113.3693 106.1295 110.5722 109.0302 109.248 114.9142 114.815 112.8357 122.6216 105.6216 107.5169 104.9194 102.6095 104.4431 156.7782 150.0027 133.9401 106.7813 100.9036 119.8301 104.8819 98.9732 101.0465 104.9995 113.7555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 21 13 11 21 8 10 1 8 10 1 -1 -1 -1 -2 -2 -2 177.5832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7285 163.0095 187.1995 177.6229 181.37 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 20 13 13 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 21 21 21 21 14 14 16 16 19 19 19 17 17 17 6 7 6 7 6 7 12 15 12 15 14 16 14 16 10 22 10 22 19 19 17 17 8 20 8 9 18 9 41.4257 174.7566 -75.0633 58.2675 163.9962 -62.6729 -131.1737 -9.3144 1.3755 123.2349 27.8476 -79.9672 -107.3235 144.8617 -18.8642 90.0969 110.4171 -140.6219 -35.6774 71.8954 31.1581 -78.1136 111.4679 -1.503 112.9709 136.8255 10.3862 126.4393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00067 0.00082 0.00181 0.00227 0.00356 0.00392 0.00543 0.00690 0.00925 0.01030 0.01272 0.01482 0.01548 0.01736 0.01738 0.02002 0.02157 0.02446 0.02584 0.02907 0.03147 0.03270 0.03438 0.03619 0.04498 0.04754 0.05125 0.06070 0.06756 0.07287 0.08039 0.08724 0.08905 0.09500 0.09780 0.12036 0.13424 0.14659 0.18867 0.19808 0.26024 0.29532 0.30683 0.31335 0.37252 0.38638 0.40853 0.45617 0.47748 0.49568 0.49819 0.50828 0.51136 0.53689 0.53909 0.54184 0.54392 0.71588 0.93224 Angle between quadratic step and forces= 79.42 degrees. 1 2 3 0.00416757 0.00003371 0.00000000 0.00003198 0.00001113 0.00001113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67329 2.68406 2.59093 2.85170 1.97062 1.90479 2.78192 3.00610 1.81909 1.81642 1.83629 1.81708 1.86461 1.85229 1.84818 3.47347 3.29290 3.50401 1.83080 1.83021 1.82006 1.89069 1.97867 1.85231 1.92985 1.90294 1.90674 2.00563 2.00390 1.96935 2.14015 1.84344 1.87652 1.83119 1.79087 1.82288 2.73630 2.61804 2.33770 1.86368 1.76110 2.09143 1.83053 1.72741 1.76359 1.83259 1.98541 3.09941 2.99723 2.84505 3.26725 3.10010 3.16550 0.72301 3.05008 -1.31010 1.01696 2.86227 -1.09385 -2.28941 -0.16257 0.02401 2.15085 0.48603 -1.39569 -1.87315 2.52831 -0.32924 1.57249 1.92714 -2.45431 -0.62269 1.25481 0.54381 -1.36334 1.94548 -0.02623 1.97171 2.38806 0.18127 2.20678 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00001 -0.00002 -0.00010 -0.00008 0.00025 0.00033 0.00006 -0.00004 -0.00004 -0.00000 0.00003 0.00009 -0.00019 -0.00014 -0.00041 0.00122 -0.00004 0.00001 0.00002 0.00018 -0.00002 -0.00004 -0.00004 -0.00007 -0.00003 0.00024 -0.00003 -0.00018 0.00031 0.00008 0.00021 -0.00031 0.00057 0.00018 0.00053 -0.00290 0.00971 0.00039 0.00255 -0.00442 -0.00060 -0.00055 0.00050 -0.00006 -0.00136 0.00030 0.00010 -0.00024 -0.00073 0.00005 -0.00068 -0.00016 -0.00021 -0.00031 -0.00037 -0.00021 -0.00027 0.00017 0.00080 0.00040 0.00102 -0.00100 -0.00137 -0.00087 -0.00124 -0.00127 -0.00149 -0.00060 -0.00082 0.00851 0.00909 0.00063 0.00070 -0.01674 -0.01379 -0.00295 0.01284 -0.00047 0.01331 0.00005 0.00004 0.00001 -0.00002 -0.00010 -0.00008 0.00025 0.00033 0.00006 -0.00004 -0.00004 -0.00000 0.00003 0.00009 -0.00019 -0.00014 -0.00041 0.00122 -0.00004 0.00001 0.00002 0.00018 -0.00002 -0.00004 -0.00004 -0.00007 -0.00003 0.00024 -0.00003 -0.00018 0.00031 0.00008 0.00021 -0.00031 0.00057 0.00018 0.00053 -0.00290 0.00967 0.00033 0.00250 -0.00442 -0.00061 -0.00055 0.00050 -0.00006 -0.00136 0.00030 0.00010 -0.00024 -0.00073 0.00005 -0.00068 -0.00016 -0.00021 -0.00031 -0.00037 -0.00021 -0.00027 0.00017 0.00080 0.00040 0.00102 -0.00100 -0.00137 -0.00087 -0.00125 -0.00127 -0.00149 -0.00060 -0.00082 0.00851 0.00909 0.00063 0.00070 -0.01674 -0.01379 -0.00294 0.01286 -0.00048 0.01334 2.67335 2.68409 2.59094 2.85169 1.97052 1.90471 2.78217 3.00643 1.81914 1.81638 1.83625 1.81707 1.86464 1.85238 1.84799 3.47334 3.29248 3.50523 1.83076 1.83021 1.82008 1.89087 1.97865 1.85227 1.92981 1.90287 1.90671 2.00587 2.00387 1.96917 2.14046 1.84352 1.87674 1.83088 1.79144 1.82305 2.73682 2.61514 2.34736 1.86401 1.76360 2.08701 1.82992 1.72686 1.76409 1.83253 1.98405 3.09971 2.99733 2.84481 3.26652 3.10016 3.16482 0.72286 3.04987 -1.31042 1.01659 2.86206 -1.09412 -2.28924 -0.16177 0.02440 2.15188 0.48503 -1.39707 -1.87402 2.52707 -0.33051 1.57099 1.92654 -2.45514 -0.61418 1.26390 0.54444 -1.36264 1.92874 -0.04003 1.96877 2.40091 0.18080 2.22012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.018291 0.004170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.048077e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7214027092 22 22 22 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) -0.0221946110 0.000000 1.414646 0.000000 1.420341 2.298326 0.000000 1.371062 2.328029 2.294721 0.000000 1.509057 2.337648 2.385872 2.349722 0.000000 2.165765 2.509136 2.803201 3.268811 1.042808 0.000000 2.137763 3.250556 2.661725 2.666281 1.007973 1.708601 0.000000 3.728862 3.459088 3.005002 5.001512 4.116251 3.646976 4.623917 0.000000 4.563952 3.453413 5.550713 5.324121 4.420200 3.949403 5.373959 5.300503 0.000000 2.716232 3.968048 1.889246 2.752915 3.327571 4.018943 3.013097 4.571792 7.230851 0.000000 3.407803 4.700294 3.519127 3.568863 2.591807 3.195921 1.590761 5.646011 6.950399 2.953100 0.000000 4.173611 5.404824 4.119657 4.484201 3.238957 3.609071 2.259269 5.874775 7.475975 3.531848 0.961555 0.000000 3.372751 3.214447 3.786805 4.601264 2.510189 1.472130 3.100670 3.381795 3.543557 5.210844 4.431517 4.626590 0.000000 3.377004 3.073518 3.501388 4.715415 2.903690 1.967474 3.530860 2.462816 3.739663 5.082714 4.830521 5.027356 0.980190 0.000000 3.344764 4.730645 3.179211 3.362804 2.963784 3.669169 2.085535 5.569051 7.380662 2.151630 0.986709 1.571407 4.947116 5.184694 0.000000 3.597825 3.121825 4.264477 4.734808 2.853663 1.937084 3.609852 3.872415 2.614508 5.800666 5.063152 5.358585 0.978015 1.547737 5.597547 0.000000 3.784874 2.847155 4.808058 4.600805 3.489879 3.014035 4.427740 4.814159 0.961211 6.422630 5.998646 6.517078 2.745148 3.065537 6.453577 1.854240 0.000000 3.034238 1.971195 4.101124 3.789775 3.071701 2.817164 4.065117 4.452215 1.549278 5.727960 5.650784 6.266618 2.923937 3.096550 5.981193 2.248650 0.968816 0.000000 3.462135 2.915777 3.117178 4.779390 3.764103 3.188488 4.433934 0.962619 4.352564 4.877063 5.662526 5.958387 2.765997 1.838083 5.708322 3.079439 3.904058 3.597653 0.000000 2.733518 2.051124 2.533263 3.977251 3.336647 2.980782 4.094912 1.530853 4.052128 4.396767 5.399528 5.841884 2.945675 2.207231 5.382331 3.129764 3.582744 3.061415 0.968503 0.000000 3.428521 4.770373 2.803875 3.241996 3.790400 4.547702 3.245894 5.442943 7.936997 0.971721 2.701421 3.223310 5.804365 5.783972 1.742526 6.424053 7.090016 6.432696 5.753037 5.309814 0.000000 3.647324 4.959733 3.245419 3.089449 4.173542 5.050795 3.698651 6.086220 8.175550 1.535028 3.214789 3.863888 6.392786 6.408417 2.305682 6.913786 7.360423 6.639256 6.332835 5.773840 0.963134 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2836,-.5133,-.6536;-1.0233,-1.001,-.8889;.8256,-1.2079,.4604;1.1106,-.6271,-1.7412;.129,.9447,-.2966;-.6705,1.1594,.3375;.982,1.4053,-.0203;-1.3403,-1.7142,2.4809;-4.0972,.452,-1.4943;2.7052,-1.0175,.4686;2.4329,1.9216,.3782;2.5986,2.4425,1.1693;-1.8943,1.3388,1.1359;-2.0128,.4893,1.6104;2.9972,1.1139,.4309;-2.5959,1.3375,.4545;-3.2407,.7602,-1.1854;-2.5996,.0665,-1.4005;-1.9609,-1.3321,1.8521;-1.6237,-1.5904,.9817;3.5477,-.539,.3949;3.9135,-.8076,-.4546; 1.1956076 0.5490144 0.5369801 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.546432404346 -783.546432404 1 7.811794278043e+02 -3.226681638667e+03 9.782565703596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 1.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.55D+00 2.02D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.00D-02 1.91D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.10D-04 8.18D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.89D-07 4.44D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-10 1.41D-06. 4 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.38D-13 3.55D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.34D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.497 -0.619 62.557 0.074 0.684 61.197 81.447 -0.825 74.185 -0.159 1.399 75.682 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5981.500S Fri Sep 30 02:39:36 2022 -24.66741 -24.65989 -24.64820 -19.17682 -19.15280 -19.14962 -19.14932 -19.14843 -19.14257 -6.87947 -1.21787 -1.17692 -1.16856 -1.07802 -1.04768 -1.04334 -1.03821 -1.03264 -1.02528 -0.60839 -0.60044 -0.56965 -0.56744 -0.56206 -0.55953 -0.54853 -0.53777 -0.51766 -0.50962 -0.45380 -0.44834 -0.43820 -0.43055 -0.42171 -0.41996 -0.40958 -0.40726 -0.39815 -0.39060 -0.38519 -0.37555 -0.35081 -0.34873 -0.34256 -0.34195 -0.33492 -0.01857 -0.00115 0.01755 0.02275 0.05433 0.06103 0.08069 0.09104 0.09947 0.11238 0.11838 0.12933 0.13260 0.13887 0.14663 0.14962 0.16014 0.16273 0.16743 0.17459 0.18057 0.18556 0.19376 0.19777 0.20385 0.21305 0.21627 0.22839 0.23560 0.23854 0.24483 0.25195 0.25904 0.26618 0.27097 0.28494 0.28766 0.29168 0.29727 0.30400 0.31308 0.32935 0.33618 0.33742 0.35193 0.36513 0.38055 0.38905 0.39500 0.40181 0.40443 0.43529 0.45484 0.46945 0.47783 0.48340 0.49418 0.51401 0.52527 0.53452 0.54574 0.55110 0.55576 0.56343 0.57434 0.59295 0.59841 0.61447 0.62188 0.67823 0.70536 0.76465 0.90365 0.91434 0.93339 0.93759 0.95010 0.95284 0.97946 0.98279 0.98928 0.99685 1.00197 1.02389 1.02633 1.04547 1.06286 1.07327 1.08311 1.08976 1.10539 1.18248 1.20884 1.22184 1.22512 1.23980 1.24818 1.26962 1.27714 1.30598 1.31722 1.33642 1.34257 1.35568 1.37340 1.37774 1.38605 1.39522 1.40547 1.42176 1.42775 1.44082 1.44881 1.45898 1.46319 1.48209 1.50965 1.51567 1.53095 1.56920 1.59241 1.60889 1.61382 1.62303 1.65767 1.69997 1.70668 1.71865 1.74026 1.75598 1.77037 1.83085 1.87896 1.94474 1.96750 1.99067 1.99655 2.00052 2.03239 2.06368 2.12600 2.13778 2.17151 2.19388 2.21591 2.25502 2.26876 2.28560 2.30840 2.34364 2.38326 2.42814 2.45443 2.47953 2.49932 2.56124 2.62753 2.66236 2.66567 2.69144 2.70446 2.78236 2.81636 2.88174 3.07326 3.07482 3.09245 3.10005 3.10218 3.13616 3.15055 3.15910 3.17386 3.20652 3.22457 3.25918 3.27659 3.29518 3.30237 3.30565 3.32427 3.45036 3.59251 3.65675 3.67934 3.69477 3.70911 3.76496 3.78838 3.79148 3.80621 3.81267 3.81967 3.84293 3.86412 3.86879 3.88011 3.88783 3.89615 3.89801 3.92146 3.94692 3.97339 4.07548 4.23188 4.26280 4.37394 4.63044 4.65315 4.95237 4.95674 4.98344 5.00271 5.01439 5.07308 5.34004 5.34463 5.36368 5.37211 5.37789 5.49889 5.58749 5.60390 5.62062 5.63152 5.63472 5.78349 6.30310 6.34145 6.36891 6.41104 6.42895 6.44621 6.50703 6.58569 6.66292 14.53681 49.84656 49.85160 49.86233 49.87708 49.91003 49.96189 66.82226 66.83683 66.85221 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 B F F F O H H H H H O H O H H H O H O H O H 0.827818 -0.380462 -0.392297 -0.315807 -0.876660 0.539490 0.549435 0.267034 0.291880 0.287762 -0.677609 0.279494 -0.665334 0.371798 0.399049 0.355077 -0.587981 0.293837 -0.548950 0.278695 -0.558799 0.262531 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.827818 -0.380462 -0.392297 -0.315807 0.212264 0.000934 0.061541 -0.002264 -0.003222 -0.008505 -0.00000 -4.21222925e-02 -1.20007212e-01 5.91345490e-01 7.34965438e+01 -6.19002493e-01 6.25569389e+01 7.37732018e-02 6.84165811e-01 6.11974009e+01 -0.0012 -0.0008 -0.0005 2.1509 4.1745 5.2325 27.2375 38.4771 49.8533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2357 38.4744 49.8509 56.5911 71.5774 93.8476 104.3592 108.7496 130.9477 157.0910 170.3974 192.4323 220.5861 224.8727 230.3700 240.5938 268.6188 278.7687 298.8524 324.1434 343.2098 351.9912 366.8073 404.5261 478.5338 489.2335 499.1837 511.5044 546.7834 558.8976 603.4090 635.1519 736.0407 738.2944 858.9807 889.3041 938.0070 970.2871 1004.2744 1139.4105 1258.4353 1383.5170 1624.6411 1635.2062 1641.0095 1652.7907 1704.5963 1743.6400 2418.9360 3002.3397 3400.7320 3537.0998 3590.6552 3700.7287 3743.0647 3757.9193 3871.4500 3884.3433 3884.6347 3902.4149 5.3026 5.5172 4.2940 6.0099 5.6929 9.2466 2.1284 6.5802 5.4859 1.8643 2.6499 1.5749 6.1833 1.3282 2.8433 6.6961 4.5703 4.9937 1.1958 1.1207 3.4280 1.2284 1.3535 5.6679 2.3482 2.3809 1.4103 6.2071 1.2950 1.6318 1.0638 1.1231 1.2170 4.3827 1.0769 1.0765 9.1851 1.1978 4.0553 5.0952 1.1260 1.1856 1.0811 1.0824 1.0838 1.0725 1.0776 1.0589 1.1062 1.0711 1.0638 1.0572 1.0717 1.0555 1.0528 1.0516 1.0719 1.0727 1.0702 1.0759 0.0023 0.0048 0.0063 0.0113 0.0172 0.0480 0.0137 0.0459 0.0554 0.0271 0.0453 0.0344 0.1773 0.0396 0.0889 0.2284 0.1943 0.2286 0.0629 0.0694 0.2379 0.0897 0.1073 0.5465 0.3168 0.3358 0.2071 0.9568 0.2281 0.3003 0.2282 0.2669 0.3885 1.4075 0.4682 0.5016 4.7615 0.6644 2.4098 3.8973 1.0506 1.3371 1.6813 1.7052 1.7196 1.7261 1.8447 1.8967 3.8136 5.6887 7.2486 7.7929 8.1412 8.5167 8.6908 8.7495 9.4656 9.5355 9.5148 9.6539 2.3427 1.6021 9.8138 8.1887 3.9601 2.5925 68.3597 0.6011 6.8034 105.4298 76.9713 6.0273 14.1700 88.0023 27.8656 9.3440 34.3140 45.3252 121.4888 66.9443 9.4048 47.2240 13.9797 176.1767 16.7231 35.4333 90.0609 19.4044 198.5043 181.9141 66.4392 226.3390 32.4964 12.4139 126.1120 310.6777 290.5995 161.1018 213.0283 362.7620 243.3231 83.1264 88.1527 67.9350 106.3896 6.8478 111.7661 28.0591 2622.2199 1511.6828 767.9726 450.8767 474.6428 316.4355 161.4558 171.4734 111.8857 59.7141 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.3233,.13;1.1354,-.7141,1.0157;-.0516,1.2463,.8415;1.8296,.9633,-.4418;-.0665,-.3275,-.9516;-.7422,-1.047,-.6151;-.4747,.3125,-1.6149;-1.802,-.24,2.7799;1.1937,-4.1629,.8482;-.1084,2.8872,-.0931;-1.0119,1.4937,-2.535;-1.9306,1.5587,-2.8113;-1.564,-2.1158,-.0239;-1.7268,-1.8278,.8988;-.786,2.3267,-2.0569;-.9273,-2.8534,.0595;.8061,-3.4563,.3244;1.2466,-2.6359,.5918;-1.3427,-1.0439,2.5163;-.4335,-.7632,2.336;-.193,3.46,-.8735;.7003,3.7738,-1.0503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7214027092 22 22 22 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) -0.0221946110 0.000000 1.414646 0.000000 1.420341 2.298326 0.000000 1.371062 2.328029 2.294721 0.000000 1.509057 2.337648 2.385872 2.349722 0.000000 2.165765 2.509136 2.803201 3.268811 1.042808 0.000000 2.137763 3.250556 2.661725 2.666281 1.007973 1.708601 0.000000 3.728862 3.459088 3.005002 5.001512 4.116251 3.646976 4.623917 0.000000 4.563952 3.453413 5.550713 5.324121 4.420200 3.949403 5.373959 5.300503 0.000000 2.716232 3.968048 1.889246 2.752915 3.327571 4.018943 3.013097 4.571792 7.230851 0.000000 3.407803 4.700294 3.519127 3.568863 2.591807 3.195921 1.590761 5.646011 6.950399 2.953100 0.000000 4.173611 5.404824 4.119657 4.484201 3.238957 3.609071 2.259269 5.874775 7.475975 3.531848 0.961555 0.000000 3.372751 3.214447 3.786805 4.601264 2.510189 1.472130 3.100670 3.381795 3.543557 5.210844 4.431517 4.626590 0.000000 3.377004 3.073518 3.501388 4.715415 2.903690 1.967474 3.530860 2.462816 3.739663 5.082714 4.830521 5.027356 0.980190 0.000000 3.344764 4.730645 3.179211 3.362804 2.963784 3.669169 2.085535 5.569051 7.380662 2.151630 0.986709 1.571407 4.947116 5.184694 0.000000 3.597825 3.121825 4.264477 4.734808 2.853663 1.937084 3.609852 3.872415 2.614508 5.800666 5.063152 5.358585 0.978015 1.547737 5.597547 0.000000 3.784874 2.847155 4.808058 4.600805 3.489879 3.014035 4.427740 4.814159 0.961211 6.422630 5.998646 6.517078 2.745148 3.065537 6.453577 1.854240 0.000000 3.034238 1.971195 4.101124 3.789775 3.071701 2.817164 4.065117 4.452215 1.549278 5.727960 5.650784 6.266618 2.923937 3.096550 5.981193 2.248650 0.968816 0.000000 3.462135 2.915777 3.117178 4.779390 3.764103 3.188488 4.433934 0.962619 4.352564 4.877063 5.662526 5.958387 2.765997 1.838083 5.708322 3.079439 3.904058 3.597653 0.000000 2.733518 2.051124 2.533263 3.977251 3.336647 2.980782 4.094912 1.530853 4.052128 4.396767 5.399528 5.841884 2.945675 2.207231 5.382331 3.129764 3.582744 3.061415 0.968503 0.000000 3.428521 4.770373 2.803875 3.241996 3.790400 4.547702 3.245894 5.442943 7.936997 0.971721 2.701421 3.223310 5.804365 5.783972 1.742526 6.424053 7.090016 6.432696 5.753037 5.309814 0.000000 3.647324 4.959733 3.245419 3.089449 4.173542 5.050795 3.698651 6.086220 8.175550 1.535028 3.214789 3.863888 6.392786 6.408417 2.305682 6.913786 7.360423 6.639256 6.332835 5.773840 0.963134 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2836,-.5133,-.6536;-1.0233,-1.001,-.8889;.8256,-1.2079,.4604;1.1106,-.6271,-1.7412;.129,.9447,-.2966;-.6705,1.1594,.3375;.982,1.4053,-.0203;-1.3403,-1.7142,2.4809;-4.0972,.452,-1.4943;2.7052,-1.0175,.4686;2.4329,1.9216,.3782;2.5986,2.4425,1.1693;-1.8943,1.3388,1.1359;-2.0128,.4893,1.6104;2.9972,1.1139,.4309;-2.5959,1.3375,.4545;-3.2407,.7602,-1.1854;-2.5996,.0665,-1.4005;-1.9609,-1.3321,1.8521;-1.6237,-1.5904,.9817;3.5477,-.539,.3949;3.9135,-.8076,-.4546; 1.1956076 0.5490144 0.5369801 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.546432404347 -783.546432404 1 7.811794203516e+02 -3.226681635886e+03 9.782565750314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT98.400S Fri Sep 30 02:39:53 2022 -24.66741 -24.65989 -24.64820 -19.17682 -19.15280 -19.14962 -19.14932 -19.14843 -19.14257 -6.87947 -1.21787 -1.17692 -1.16856 -1.07802 -1.04768 -1.04334 -1.03821 -1.03264 -1.02528 -0.60839 -0.60044 -0.56965 -0.56744 -0.56206 -0.55953 -0.54853 -0.53777 -0.51766 -0.50962 -0.45380 -0.44834 -0.43820 -0.43055 -0.42171 -0.41996 -0.40958 -0.40726 -0.39815 -0.39060 -0.38519 -0.37555 -0.35081 -0.34873 -0.34256 -0.34195 -0.33492 -0.01857 -0.00115 0.01755 0.02275 0.05433 0.06103 0.08069 0.09104 0.09947 0.11238 0.11838 0.12933 0.13260 0.13887 0.14663 0.14962 0.16014 0.16273 0.16743 0.17459 0.18057 0.18556 0.19376 0.19777 0.20385 0.21305 0.21627 0.22839 0.23560 0.23854 0.24483 0.25195 0.25904 0.26618 0.27097 0.28494 0.28766 0.29168 0.29727 0.30400 0.31308 0.32935 0.33618 0.33742 0.35193 0.36513 0.38055 0.38905 0.39500 0.40181 0.40443 0.43529 0.45484 0.46945 0.47783 0.48340 0.49418 0.51401 0.52527 0.53452 0.54574 0.55110 0.55576 0.56343 0.57434 0.59295 0.59841 0.61447 0.62188 0.67823 0.70536 0.76465 0.90365 0.91434 0.93339 0.93759 0.95010 0.95284 0.97946 0.98279 0.98928 0.99685 1.00197 1.02389 1.02633 1.04547 1.06286 1.07327 1.08311 1.08976 1.10539 1.18248 1.20884 1.22184 1.22512 1.23980 1.24818 1.26962 1.27714 1.30598 1.31722 1.33642 1.34257 1.35568 1.37340 1.37774 1.38605 1.39522 1.40547 1.42176 1.42775 1.44082 1.44881 1.45898 1.46319 1.48209 1.50965 1.51567 1.53095 1.56920 1.59241 1.60889 1.61382 1.62303 1.65767 1.69997 1.70668 1.71865 1.74026 1.75598 1.77037 1.83085 1.87896 1.94474 1.96750 1.99067 1.99655 2.00052 2.03239 2.06368 2.12600 2.13778 2.17151 2.19388 2.21591 2.25502 2.26876 2.28560 2.30840 2.34364 2.38326 2.42814 2.45443 2.47953 2.49932 2.56124 2.62753 2.66236 2.66567 2.69144 2.70446 2.78236 2.81636 2.88174 3.07326 3.07482 3.09245 3.10005 3.10218 3.13616 3.15055 3.15910 3.17386 3.20652 3.22457 3.25919 3.27659 3.29518 3.30237 3.30565 3.32427 3.45036 3.59251 3.65675 3.67934 3.69477 3.70911 3.76496 3.78838 3.79148 3.80621 3.81267 3.81967 3.84293 3.86412 3.86879 3.88011 3.88783 3.89615 3.89801 3.92146 3.94692 3.97339 4.07548 4.23188 4.26280 4.37394 4.63044 4.65315 4.95237 4.95674 4.98344 5.00271 5.01439 5.07308 5.34004 5.34463 5.36368 5.37211 5.37789 5.49889 5.58749 5.60390 5.62062 5.63152 5.63472 5.78349 6.30310 6.34145 6.36891 6.41104 6.42895 6.44621 6.50703 6.58569 6.66292 14.53681 49.84656 49.85160 49.86233 49.87708 49.91003 49.96189 66.82226 66.83683 66.85221 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 B F F F O H H H H H O H O H H H O H O H O H 0.827818 -0.380462 -0.392297 -0.315807 -0.876659 0.539489 0.549435 0.267034 0.291880 0.287762 -0.677609 0.279494 -0.665334 0.371798 0.399049 0.355077 -0.587982 0.293837 -0.548950 0.278695 -0.558799 0.262531 -0.00000 -0.1071 -0.3050 1.5030 1.5374 -50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228 6.7923 -3.6289 -3.1634 3.7555 6.2955 2.0228 -26.7870 -8.1009 14.3858 17.5881 -0.9081 -41.9430 -1.5928 -6.7061 13.1153 12.4856 -1356.7135 -499.9831 -433.0145 -15.7777 57.2650 28.2069 16.1523 26.0339 -18.6433 -364.7205 -332.7479 -151.7819 68.9406 28.2231 29.3612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5464324 RMSD=4.243e-09 Dipole=-0.5170736,0.0935085,0.2995917 Quadrupole=-1.5236993,2.8525794,-1.32888,-4.3944976,3.1330471,-3.9851202 PG=C01 [X(B1F3H12O6)] 0 0.7603479586 0.3232929617 0.1300473747 0 1.1354114399 -0.7140635246 1.0157349081 0 -0.0515910862 1.246288211 0.8415269521 0 1.8295656803 0.963282768 -0.4417905699 0 -0.0665284189 -0.3274887742 -0.9516233894 0 -0.742156757 -1.0470233207 -0.6151054015 0 -0.4746560661 0.3124849917 -1.6148539261 0 -1.8019954692 -0.2399677394 2.7798669381 0 1.1937464367 -4.1629168467 0.8482018551 0 -0.1083916505 2.8871575939 -0.0931232372 0 -1.0119109498 1.4936866414 -2.5349850443 0 -1.9306088549 1.5586662905 -2.8113190618 0 -1.5640313822 -2.1157638768 -0.0239340819 0 -1.7268281733 -1.8278010233 0.8987511228 0 -0.785959361 2.3267248017 -2.056876996 0 -0.9272711695 -2.8533891152 0.0594845406 0 0.8060790769 -3.4563098167 0.3244209575 0 1.2466123943 -2.6359180387 0.5918015983 0 -1.3427466331 -1.0438715592 2.5163060831 0 -0.4335056294 -0.7631907007 2.3360363525 0 -0.1929600625 3.4599963009 -0.8734734859 0 0.7002770191 3.7738189655 -1.0503049565 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.3233,.13;1.1354,-.7141,1.0157;-.0516,1.2463,.8415;1.8296,.9633,-.4418;-.0665,-.3275,-.9516;-.7422,-1.047,-.6151;-.4747,.3125,-1.6149;-1.802,-.24,2.7799;1.1937,-4.1629,.8482;-.1084,2.8872,-.0931;-1.0119,1.4937,-2.535;-1.9306,1.5587,-2.8113;-1.564,-2.1158,-.0239;-1.7268,-1.8278,.8988;-.786,2.3267,-2.0569;-.9273,-2.8534,.0595;.8061,-3.4563,.3244;1.2466,-2.6359,.5918;-1.3427,-1.0439,2.5163;-.4335,-.7632,2.336;-.193,3.46,-.8735;.7003,3.7738,-1.0503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7214027092 22 22 22 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) -0.0221946110 0.000000 1.414646 0.000000 1.420341 2.298326 0.000000 1.371062 2.328029 2.294721 0.000000 1.509057 2.337648 2.385872 2.349722 0.000000 2.165765 2.509136 2.803201 3.268811 1.042808 0.000000 2.137763 3.250556 2.661725 2.666281 1.007973 1.708601 0.000000 3.728862 3.459088 3.005002 5.001512 4.116251 3.646976 4.623917 0.000000 4.563952 3.453413 5.550713 5.324121 4.420200 3.949403 5.373959 5.300503 0.000000 2.716232 3.968048 1.889246 2.752915 3.327571 4.018943 3.013097 4.571792 7.230851 0.000000 3.407803 4.700294 3.519127 3.568863 2.591807 3.195921 1.590761 5.646011 6.950399 2.953100 0.000000 4.173611 5.404824 4.119657 4.484201 3.238957 3.609071 2.259269 5.874775 7.475975 3.531848 0.961555 0.000000 3.372751 3.214447 3.786805 4.601264 2.510189 1.472130 3.100670 3.381795 3.543557 5.210844 4.431517 4.626590 0.000000 3.377004 3.073518 3.501388 4.715415 2.903690 1.967474 3.530860 2.462816 3.739663 5.082714 4.830521 5.027356 0.980190 0.000000 3.344764 4.730645 3.179211 3.362804 2.963784 3.669169 2.085535 5.569051 7.380662 2.151630 0.986709 1.571407 4.947116 5.184694 0.000000 3.597825 3.121825 4.264477 4.734808 2.853663 1.937084 3.609852 3.872415 2.614508 5.800666 5.063152 5.358585 0.978015 1.547737 5.597547 0.000000 3.784874 2.847155 4.808058 4.600805 3.489879 3.014035 4.427740 4.814159 0.961211 6.422630 5.998646 6.517078 2.745148 3.065537 6.453577 1.854240 0.000000 3.034238 1.971195 4.101124 3.789775 3.071701 2.817164 4.065117 4.452215 1.549278 5.727960 5.650784 6.266618 2.923937 3.096550 5.981193 2.248650 0.968816 0.000000 3.462135 2.915777 3.117178 4.779390 3.764103 3.188488 4.433934 0.962619 4.352564 4.877063 5.662526 5.958387 2.765997 1.838083 5.708322 3.079439 3.904058 3.597653 0.000000 2.733518 2.051124 2.533263 3.977251 3.336647 2.980782 4.094912 1.530853 4.052128 4.396767 5.399528 5.841884 2.945675 2.207231 5.382331 3.129764 3.582744 3.061415 0.968503 0.000000 3.428521 4.770373 2.803875 3.241996 3.790400 4.547702 3.245894 5.442943 7.936997 0.971721 2.701421 3.223310 5.804365 5.783972 1.742526 6.424053 7.090016 6.432696 5.753037 5.309814 0.000000 3.647324 4.959733 3.245419 3.089449 4.173542 5.050795 3.698651 6.086220 8.175550 1.535028 3.214789 3.863888 6.392786 6.408417 2.305682 6.913786 7.360423 6.639256 6.332835 5.773840 0.963134 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2836,-.5133,-.6536;-1.0233,-1.001,-.8889;.8256,-1.2079,.4604;1.1106,-.6271,-1.7412;.129,.9447,-.2966;-.6705,1.1594,.3375;.982,1.4053,-.0203;-1.3403,-1.7142,2.4809;-4.0972,.452,-1.4943;2.7052,-1.0175,.4686;2.4329,1.9216,.3782;2.5986,2.4425,1.1693;-1.8943,1.3388,1.1359;-2.0128,.4893,1.6104;2.9972,1.1139,.4309;-2.5959,1.3375,.4545;-3.2407,.7602,-1.1854;-2.5996,.0665,-1.4005;-1.9609,-1.3321,1.8521;-1.6237,-1.5904,.9817;3.5477,-.539,.3949;3.9135,-.8076,-.4546; 1.1956076 0.5490144 0.5369801 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.546432404347 -783.546432404 1 7.811794203516e+02 -3.226681635886e+03 9.782565750314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7240 160.52 0.0353 0.000 43 47 0.11460 45 47 -0.12720 45 49 -0.11869 46 47 0.62754 46 48 0.19715 -783.262579271 2 Singlet-A 7.8743 157.45 0.0663 0.000 44 47 0.15536 45 47 0.53806 45 48 0.30268 46 48 0.14041 46 49 -0.16567 3 Singlet-A 7.9071 156.80 0.0563 0.000 44 47 0.58868 44 48 -0.30140 45 47 -0.17865 4 Singlet-A 8.0669 153.70 0.0776 0.000 42 47 0.30228 42 48 -0.22581 43 47 0.53671 46 47 -0.12413 5 Singlet-A 8.1389 152.33 0.0041 0.000 42 47 0.54399 43 47 -0.31787 43 48 -0.19032 45 49 0.10312 46 47 0.15049 6 Singlet-A 8.4234 147.19 0.0064 0.000 43 47 -0.15460 45 47 -0.23196 46 47 -0.21269 46 48 0.57106 46 49 -0.10436 7 Singlet-A 8.5493 145.02 0.0110 0.000 43 48 0.12339 44 48 0.17477 45 47 -0.29741 45 48 0.46446 45 49 -0.14419 46 48 -0.28488 46 49 -0.11644 8 Singlet-A 8.5780 144.54 0.0073 0.000 44 47 0.33026 44 48 0.54013 44 50 -0.13590 45 48 -0.20623 9 Singlet-A 8.7433 141.80 0.0030 0.000 41 47 0.32972 42 47 0.27417 42 48 0.24632 43 48 0.42042 44 50 0.14118 45 48 -0.13596 10 Singlet-A 8.7875 141.09 0.0016 0.000 42 48 -0.23175 43 47 -0.20592 43 48 0.11199 45 49 -0.20384 46 49 0.54543 11 Singlet-A 8.8317 140.38 0.0006 0.000 42 48 0.45397 43 47 0.11334 43 48 -0.37047 44 48 0.11138 44 50 0.10592 45 48 0.14703 46 49 0.27520 12 Singlet-A 8.9205 138.99 0.0119 0.000 41 47 0.59703 42 47 -0.11244 42 48 -0.18470 43 48 -0.26579 13 Singlet-A 9.0199 137.46 0.0010 0.000 43 48 0.13450 43 49 -0.11564 44 49 0.20786 45 48 0.22750 45 49 0.51594 46 48 0.12274 46 49 0.19631 14 Singlet-A 9.0406 137.14 0.0032 0.000 42 48 -0.24791 43 48 -0.10987 44 49 0.19318 44 50 0.53211 45 49 -0.15860 45 50 -0.15980 15 Singlet-A 9.1278 135.83 0.0074 0.000 42 50 -0.15332 43 49 -0.21796 43 50 -0.14063 46 50 0.59278 16 Singlet-A 9.1435 135.60 0.0020 0.000 40 47 0.67338 17 Singlet-A 9.1912 134.89 0.0029 0.000 40 47 0.12391 42 49 0.25644 42 50 0.41931 43 50 0.26594 44 48 -0.13947 44 49 0.16430 44 50 -0.14434 46 50 0.21377 18 Singlet-A 9.1937 134.86 0.0011 0.000 39 47 0.11785 42 49 -0.22834 43 49 0.55195 45 49 0.16656 46 50 0.22042 19 Singlet-A 9.2730 133.70 0.0011 0.000 42 49 -0.11316 42 50 -0.13813 43 49 0.12717 43 50 -0.12354 44 49 0.58460 44 50 -0.16850 45 49 -0.15160 20 Singlet-A 9.3110 133.16 0.0113 0.000 39 47 0.63700 41 48 0.14667 46 50 -0.10208 PT5254S Fri Sep 30 02:50:57 2022 -24.66741 -24.65989 -24.64820 -19.17682 -19.15280 -19.14962 -19.14932 -19.14843 -19.14257 -6.87947 -1.21787 -1.17692 -1.16856 -1.07802 -1.04768 -1.04334 -1.03821 -1.03264 -1.02528 -0.60839 -0.60044 -0.56965 -0.56744 -0.56206 -0.55953 -0.54853 -0.53777 -0.51766 -0.50962 -0.45380 -0.44834 -0.43820 -0.43055 -0.42171 -0.41996 -0.40958 -0.40726 -0.39815 -0.39060 -0.38519 -0.37555 -0.35081 -0.34873 -0.34256 -0.34195 -0.33492 -0.01857 -0.00115 0.01755 0.02275 0.05433 0.06103 0.08069 0.09104 0.09947 0.11238 0.11838 0.12933 0.13260 0.13887 0.14663 0.14962 0.16014 0.16273 0.16743 0.17459 0.18057 0.18556 0.19376 0.19777 0.20385 0.21305 0.21627 0.22839 0.23560 0.23854 0.24483 0.25195 0.25904 0.26618 0.27097 0.28494 0.28766 0.29168 0.29727 0.30400 0.31308 0.32935 0.33618 0.33742 0.35193 0.36513 0.38055 0.38905 0.39500 0.40181 0.40443 0.43529 0.45484 0.46945 0.47783 0.48340 0.49418 0.51401 0.52527 0.53452 0.54574 0.55110 0.55576 0.56343 0.57434 0.59295 0.59841 0.61447 0.62188 0.67823 0.70536 0.76465 0.90365 0.91434 0.93339 0.93759 0.95010 0.95284 0.97946 0.98279 0.98928 0.99685 1.00197 1.02389 1.02633 1.04547 1.06286 1.07327 1.08311 1.08976 1.10539 1.18248 1.20884 1.22184 1.22512 1.23980 1.24818 1.26962 1.27714 1.30598 1.31722 1.33642 1.34257 1.35568 1.37340 1.37774 1.38605 1.39522 1.40547 1.42176 1.42775 1.44082 1.44881 1.45898 1.46319 1.48209 1.50965 1.51567 1.53095 1.56920 1.59241 1.60889 1.61382 1.62303 1.65767 1.69997 1.70668 1.71865 1.74026 1.75598 1.77037 1.83085 1.87896 1.94474 1.96750 1.99067 1.99655 2.00052 2.03239 2.06368 2.12600 2.13778 2.17151 2.19388 2.21591 2.25502 2.26876 2.28560 2.30840 2.34364 2.38326 2.42814 2.45443 2.47953 2.49932 2.56124 2.62753 2.66236 2.66567 2.69144 2.70446 2.78236 2.81636 2.88174 3.07326 3.07482 3.09245 3.10005 3.10218 3.13616 3.15055 3.15910 3.17386 3.20652 3.22457 3.25919 3.27659 3.29518 3.30237 3.30565 3.32427 3.45036 3.59251 3.65675 3.67934 3.69477 3.70911 3.76496 3.78838 3.79148 3.80621 3.81267 3.81967 3.84293 3.86412 3.86879 3.88011 3.88783 3.89615 3.89801 3.92146 3.94692 3.97339 4.07548 4.23188 4.26280 4.37394 4.63044 4.65315 4.95237 4.95674 4.98344 5.00271 5.01439 5.07308 5.34004 5.34463 5.36368 5.37211 5.37789 5.49889 5.58749 5.60390 5.62062 5.63152 5.63472 5.78349 6.30310 6.34145 6.36891 6.41104 6.42895 6.44621 6.50703 6.58569 6.66292 14.53681 49.84656 49.85160 49.86233 49.87708 49.91003 49.96189 66.82226 66.83683 66.85221 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 B F F F O H H H H H O H O H H H O H O H O H 0.827818 -0.380462 -0.392297 -0.315807 -0.876659 0.539489 0.549435 0.267034 0.291880 0.287762 -0.677609 0.279494 -0.665334 0.371798 0.399049 0.355077 -0.587982 0.293837 -0.548950 0.278695 -0.558799 0.262531 -0.00000 -0.1071 -0.3050 1.5030 1.5374 -50.7584 -61.1796 -60.7141 3.7555 6.2955 2.0228 6.7923 -3.6289 -3.1634 3.7555 6.2955 2.0228 -26.7870 -8.1009 14.3858 17.5881 -0.9081 -41.9430 -1.5928 -6.7061 13.1153 12.4856 -1356.7135 -499.9831 -433.0145 -15.7777 57.2650 28.2069 16.1523 26.0339 -18.6433 -364.7205 -332.7479 -151.7819 68.9406 28.2231 29.3612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5464324 RMSD=4.243e-09 PG=C01 [X(B1F3H12O6)] 0 0.7603479586 0.3232929617 0.1300473747 0 1.1354114399 -0.7140635246 1.0157349081 0 -0.0515910862 1.246288211 0.8415269521 0 1.8295656803 0.963282768 -0.4417905699 0 -0.0665284189 -0.3274887742 -0.9516233894 0 -0.742156757 -1.0470233207 -0.6151054015 0 -0.4746560661 0.3124849917 -1.6148539261 0 -1.8019954692 -0.2399677394 2.7798669381 0 1.1937464367 -4.1629168467 0.8482018551 0 -0.1083916505 2.8871575939 -0.0931232372 0 -1.0119109498 1.4936866414 -2.5349850443 0 -1.9306088549 1.5586662905 -2.8113190618 0 -1.5640313822 -2.1157638768 -0.0239340819 0 -1.7268281733 -1.8278010233 0.8987511228 0 -0.785959361 2.3267248017 -2.056876996 0 -0.9272711695 -2.8533891152 0.0594845406 0 0.8060790769 -3.4563098167 0.3244209575 0 1.2466123943 -2.6359180387 0.5918015983 0 -1.3427466331 -1.0438715592 2.5163060831 0 -0.4335056294 -0.7631907007 2.3360363525 0 -0.1929600625 3.4599963009 -0.8734734859 0 0.7002770191 3.7738189655 -1.0503049565 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.3233,.13;1.1354,-.7141,1.0157;-.0516,1.2463,.8415;1.8296,.9633,-.4418;-.0665,-.3275,-.9516;-.7422,-1.047,-.6151;-.4747,.3125,-1.6149;-1.802,-.24,2.7799;1.1937,-4.1629,.8482;-.1084,2.8872,-.0931;-1.0119,1.4937,-2.535;-1.9306,1.5587,-2.8113;-1.564,-2.1158,-.0239;-1.7268,-1.8278,.8988;-.786,2.3267,-2.0569;-.9273,-2.8534,.0595;.8061,-3.4563,.3244;1.2466,-2.6359,.5918;-1.3427,-1.0439,2.5163;-.4335,-.7632,2.336;-.193,3.46,-.8735;.7003,3.7738,-1.0503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 683.7214027092 22 22 22 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) -0.0221946110 0.000000 1.414646 0.000000 1.420341 2.298326 0.000000 1.371062 2.328029 2.294721 0.000000 1.509057 2.337648 2.385872 2.349722 0.000000 2.165765 2.509136 2.803201 3.268811 1.042808 0.000000 2.137763 3.250556 2.661725 2.666281 1.007973 1.708601 0.000000 3.728862 3.459088 3.005002 5.001512 4.116251 3.646976 4.623917 0.000000 4.563952 3.453413 5.550713 5.324121 4.420200 3.949403 5.373959 5.300503 0.000000 2.716232 3.968048 1.889246 2.752915 3.327571 4.018943 3.013097 4.571792 7.230851 0.000000 3.407803 4.700294 3.519127 3.568863 2.591807 3.195921 1.590761 5.646011 6.950399 2.953100 0.000000 4.173611 5.404824 4.119657 4.484201 3.238957 3.609071 2.259269 5.874775 7.475975 3.531848 0.961555 0.000000 3.372751 3.214447 3.786805 4.601264 2.510189 1.472130 3.100670 3.381795 3.543557 5.210844 4.431517 4.626590 0.000000 3.377004 3.073518 3.501388 4.715415 2.903690 1.967474 3.530860 2.462816 3.739663 5.082714 4.830521 5.027356 0.980190 0.000000 3.344764 4.730645 3.179211 3.362804 2.963784 3.669169 2.085535 5.569051 7.380662 2.151630 0.986709 1.571407 4.947116 5.184694 0.000000 3.597825 3.121825 4.264477 4.734808 2.853663 1.937084 3.609852 3.872415 2.614508 5.800666 5.063152 5.358585 0.978015 1.547737 5.597547 0.000000 3.784874 2.847155 4.808058 4.600805 3.489879 3.014035 4.427740 4.814159 0.961211 6.422630 5.998646 6.517078 2.745148 3.065537 6.453577 1.854240 0.000000 3.034238 1.971195 4.101124 3.789775 3.071701 2.817164 4.065117 4.452215 1.549278 5.727960 5.650784 6.266618 2.923937 3.096550 5.981193 2.248650 0.968816 0.000000 3.462135 2.915777 3.117178 4.779390 3.764103 3.188488 4.433934 0.962619 4.352564 4.877063 5.662526 5.958387 2.765997 1.838083 5.708322 3.079439 3.904058 3.597653 0.000000 2.733518 2.051124 2.533263 3.977251 3.336647 2.980782 4.094912 1.530853 4.052128 4.396767 5.399528 5.841884 2.945675 2.207231 5.382331 3.129764 3.582744 3.061415 0.968503 0.000000 3.428521 4.770373 2.803875 3.241996 3.790400 4.547702 3.245894 5.442943 7.936997 0.971721 2.701421 3.223310 5.804365 5.783972 1.742526 6.424053 7.090016 6.432696 5.753037 5.309814 0.000000 3.647324 4.959733 3.245419 3.089449 4.173542 5.050795 3.698651 6.086220 8.175550 1.535028 3.214789 3.863888 6.392786 6.408417 2.305682 6.913786 7.360423 6.639256 6.332835 5.773840 0.963134 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2836,-.5133,-.6536;-1.0233,-1.001,-.8889;.8256,-1.2079,.4604;1.1106,-.6271,-1.7412;.129,.9447,-.2966;-.6705,1.1594,.3375;.982,1.4053,-.0203;-1.3403,-1.7142,2.4809;-4.0972,.452,-1.4943;2.7052,-1.0175,.4686;2.4329,1.9216,.3782;2.5986,2.4425,1.1693;-1.8943,1.3388,1.1359;-2.0128,.4893,1.6104;2.9972,1.1139,.4309;-2.5959,1.3375,.4545;-3.2407,.7602,-1.1854;-2.5996,.0665,-1.4005;-1.9609,-1.3321,1.8521;-1.6237,-1.5904,.9817;3.5477,-.539,.3949;3.9135,-.8076,-.4546; 1.1956076 0.5490144 0.5369801 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= 498 RedAO= T EigKep= 4.30D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551210723157 -783.588832286752 -0.037621563596 -783.589027718955 -0.000195432202 -783.589317911300 -0.000290192345 -783.589335671853 -0.000017760553 -783.589336839152 -0.000001167299 -783.589336908497 -0.000000069345 -783.589336920075 -0.000000011578 -783.589336920124 -0.000000000048 -783.589336920197 -0.000000000073 -783.589336920 10 7.810551440384e+02 -3.226894557576e+03 9.785508685192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2467.900S Fri Sep 30 02:56:34 2022 -24.66369 -24.65579 -24.64475 -19.17340 -19.15167 -19.14807 -19.14791 -19.14722 -19.14182 -6.86734 -1.21211 -1.17187 -1.16348 -1.07422 -1.04508 -1.04056 -1.03548 -1.02991 -1.02280 -0.60408 -0.59580 -0.56673 -0.56470 -0.55911 -0.55651 -0.54617 -0.53340 -0.51299 -0.50518 -0.45219 -0.44683 -0.43564 -0.42871 -0.41977 -0.41798 -0.40833 -0.40614 -0.39649 -0.38912 -0.38270 -0.37388 -0.35000 -0.34794 -0.34184 -0.34133 -0.33461 -0.01808 -0.00091 0.01681 0.02234 0.05341 0.05984 0.08020 0.08931 0.09887 0.11046 0.11580 0.12724 0.13126 0.13791 0.14491 0.14730 0.15756 0.16177 0.16495 0.17218 0.17667 0.18348 0.18951 0.19203 0.19921 0.20874 0.21104 0.22651 0.23022 0.23316 0.23752 0.24620 0.25256 0.25909 0.25927 0.27361 0.27982 0.28179 0.28967 0.29622 0.30321 0.31764 0.32464 0.32614 0.33915 0.35414 0.37147 0.37411 0.37817 0.38610 0.38991 0.40839 0.41080 0.43301 0.43645 0.46181 0.46386 0.47793 0.48718 0.49503 0.49808 0.50743 0.51626 0.52123 0.52744 0.53511 0.54522 0.55430 0.55748 0.57339 0.59075 0.61659 0.62406 0.64512 0.64713 0.65203 0.66401 0.67356 0.67583 0.70079 0.71065 0.73092 0.75064 0.75785 0.76369 0.78567 0.79046 0.79953 0.80980 0.82126 0.82624 0.83747 0.84367 0.85824 0.86975 0.88541 0.89926 0.90449 0.91656 0.93026 0.94479 0.94896 0.96278 0.96861 0.97538 0.98281 0.99121 1.00927 1.01869 1.03544 1.04736 1.05619 1.06101 1.07018 1.07771 1.08312 1.09897 1.10248 1.10613 1.11901 1.13815 1.13949 1.14742 1.16161 1.16763 1.17652 1.19106 1.20185 1.22590 1.22813 1.23580 1.24093 1.25163 1.25870 1.27037 1.28256 1.30371 1.30651 1.30990 1.31800 1.33127 1.34665 1.34992 1.35790 1.37471 1.39303 1.39713 1.40839 1.41356 1.42958 1.43983 1.44431 1.46064 1.46309 1.47670 1.48546 1.48983 1.51839 1.53320 1.53623 1.54505 1.56624 1.57193 1.57386 1.57694 1.59940 1.62251 1.64867 1.65640 1.67647 1.68840 1.71030 1.71623 1.73947 1.74586 1.77045 1.78011 1.78680 1.81153 1.82670 1.85993 1.86696 1.91355 1.97952 1.99026 2.02789 2.04609 2.06776 2.09089 2.12422 2.14665 2.16563 2.18964 2.21209 2.21777 2.25993 2.32039 2.34371 2.40082 2.50580 2.54595 2.60691 2.64402 2.68177 2.68830 2.70137 2.73645 2.74414 2.74949 2.76192 2.77897 2.78479 2.82991 2.84651 2.87021 2.90388 2.97492 3.06892 3.09846 3.12600 3.14344 3.17149 3.17681 3.20928 3.22453 3.27148 3.28129 3.29660 3.30581 3.32338 3.33826 3.35791 3.36717 3.37624 3.38852 3.40748 3.42318 3.42928 3.43854 3.45064 3.45890 3.46928 3.49844 3.51351 3.51572 3.52264 3.56488 3.64673 3.66329 3.68160 3.71054 3.72989 3.75729 3.76532 3.81805 3.85060 3.96903 3.99094 4.01296 4.02309 4.02548 4.08336 4.12681 4.14822 4.16723 4.17476 4.21464 4.24781 4.26966 4.27159 4.29772 4.30845 4.32044 4.34425 4.41672 4.56533 4.59555 4.60699 4.60977 4.64389 4.65016 4.66711 4.67649 4.70271 4.71239 4.73134 4.73529 4.75120 4.76034 4.77858 4.78915 4.80681 4.82100 4.83664 4.86818 4.88499 4.92118 4.93471 4.94656 4.96232 4.99123 5.01624 5.04681 5.05072 5.05500 5.07191 5.08738 5.09846 5.11359 5.12573 5.13943 5.15236 5.16819 5.17156 5.17739 5.21605 5.24093 5.24534 5.27024 5.27457 5.27814 5.29770 5.30576 5.30726 5.31324 5.36490 5.37206 5.39386 5.40970 5.41376 5.43444 5.44653 5.45723 5.49735 5.51937 5.53132 5.54193 5.58281 5.58948 5.59166 5.60915 5.63007 5.64309 5.67490 5.71047 5.71948 5.73705 5.74936 5.75810 5.76785 5.78230 5.79324 5.85346 5.93073 6.07473 6.42164 6.45350 6.51103 6.52994 6.58587 6.59643 6.63606 6.64505 6.64883 6.66705 6.69213 6.71965 6.72307 6.74172 6.75841 6.78219 6.86774 6.89087 6.91452 6.93525 6.94558 6.95051 6.97233 6.98374 7.00234 7.01582 7.02698 7.03808 7.05158 7.08525 7.10411 7.13213 7.18570 7.22878 7.33378 7.37243 7.42207 7.44550 7.48284 7.64186 8.02241 8.04885 14.32758 14.35703 14.36011 14.36314 14.37075 14.38083 14.38757 14.40205 14.41862 14.42567 14.43192 14.44008 14.44279 14.45526 14.45737 14.46296 14.47914 14.58723 14.64947 14.65195 14.65891 14.66365 14.68925 14.79309 14.92708 15.03314 15.05057 15.06851 15.07395 15.07859 16.02682 19.32757 19.35485 19.36258 19.37719 19.38730 19.40112 19.41634 19.42040 19.46654 19.47178 19.47439 19.54406 19.59803 19.60588 19.62471 49.97120 49.98109 49.99404 50.00407 50.05045 50.11128 66.98889 67.05523 67.08488 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 B F F F O H H H H H O H O H H H O H O H O H 1.047377 -0.370704 -0.410145 -0.350743 -1.084905 0.635236 0.587284 0.238838 0.243649 0.314605 -0.671202 0.230340 -0.701751 0.357436 0.433928 0.341783 -0.573724 0.324138 -0.554741 0.301304 -0.574716 0.236713 -0.00000 -0.1290 -0.0924 1.5435 1.5516 -50.2004 -60.5450 -60.2308 3.5644 6.0017 1.8367 6.7917 -3.5529 -3.2388 3.5644 6.0017 1.8367 -25.0928 -6.4732 14.7556 16.6237 -0.0216 -39.6112 -1.7159 -6.4083 12.6374 12.1381 -1346.3999 -497.1922 -431.4470 -17.3399 56.5868 27.4934 16.4152 23.5126 -18.3682 -361.7935 -329.7493 -150.5220 64.6119 27.2067 28.3349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5893369 RMSD=2.617e-09 Dipole=-0.5602181,0.05572,0.236034 Quadrupole=-1.650549,2.9169018,-1.2663528,-4.1919006,2.9635182,-3.8938246 PG=C01 [X(B1F3H12O6)] 0 0.7603479586 0.3232929617 0.1300473747 0 1.1354114399 -0.7140635246 1.0157349081 0 -0.0515910862 1.246288211 0.8415269521 0 1.8295656803 0.963282768 -0.4417905699 0 -0.0665284189 -0.3274887742 -0.9516233894 0 -0.742156757 -1.0470233207 -0.6151054015 0 -0.4746560661 0.3124849917 -1.6148539261 0 -1.8019954692 -0.2399677394 2.7798669381 0 1.1937464367 -4.1629168467 0.8482018551 0 -0.1083916505 2.8871575939 -0.0931232372 0 -1.0119109498 1.4936866414 -2.5349850443 0 -1.9306088549 1.5586662905 -2.8113190618 0 -1.5640313822 -2.1157638768 -0.0239340819 0 -1.7268281733 -1.8278010233 0.8987511228 0 -0.785959361 2.3267248017 -2.056876996 0 -0.9272711695 -2.8533891152 0.0594845406 0 0.8060790769 -3.4563098167 0.3244209575 0 1.2466123943 -2.6359180387 0.5918015983 0 -1.3427466331 -1.0438715592 2.5163060831 0 -0.4335056294 -0.7631907007 2.3360363525 0 -0.1929600625 3.4599963009 -0.8734734859 0 0.7002770191 3.7738189655 -1.0503049565