Gaussian 16 GINC-HASSIO LAMSABHI Optimization 6Agua-BF3 CONF116 gas EM64L-G16RevC.01 7-Nov-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:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.505;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2942;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0732;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359466/Gau-82909.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359466/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF116 #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 CONF116 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 12 13 13 15 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.4041 1.374 1.408 1.4943 0.9867 1.1534 1.7164 1.2385 0.9595 0.9581 0.9672 1.0026 0.986 1.5956 0.9614 0.9619 1.7503 0.9855 1.7072 0.9665 0.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 5 5 5 6 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 13 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 111.7752 109.1364 107.3177 109.8804 109.206 109.4702 111.9785 122.7588 116.1091 161.3499 109.9767 103.5467 107.7289 103.4388 101.0175 104.8254 160.0412 119.49 106.9721 109.9667 111.7272 105.2135 97.2607 106.0361 103.0831 110.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 5 11 17 7 12 18 7 12 18 11 17 21 11 17 21 8 2 5 8 2 5 -1 -1 -1 -2 -2 -2 173.6986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0023 172.6698 180.9064 182.9525 177.3073 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 7 1 1 6 6 5 5 7 7 15 15 7 12 6 11 11 20 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 6 6 11 11 11 11 11 11 13 15 15 15 17 17 17 17 5 5 5 5 5 5 6 6 11 11 11 11 13 13 17 17 17 17 15 15 14 19 19 19 21 21 21 21 6 7 6 7 6 7 13 13 12 15 12 15 14 16 9 18 9 18 19 19 16 8 20 8 10 22 10 22 -177.8515 -32.3635 60.8094 -153.7025 -59.5283 85.9597 -5.915 -153.8683 -54.9573 58.9661 91.9463 -154.1303 59.2064 -49.1266 157.9839 34.7117 47.8139 -75.4583 -14.4518 102.0333 -105.4562 90.85 -18.7553 109.6054 179.7643 -70.8354 -50.3794 59.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 678.4357561343 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= 1.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 55 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00201 0.00257 0.00405 0.00551 0.00962 0.01078 0.01137 0.01261 0.01671 0.02211 0.02599 0.02835 0.03436 0.04286 0.04469 0.04825 0.05021 0.05511 0.06217 0.06756 0.07250 0.07369 0.08283 0.09018 0.09595 0.10052 0.12087 0.12576 0.12728 0.13247 0.13702 0.14150 0.16003 0.17446 0.19595 0.22761 0.25489 0.25996 0.26783 0.28831 0.31723 0.35841 0.39975 0.45559 0.46620 0.49990 0.50182 0.50492 0.52470 0.54648 0.55107 0.55564 0.55731 0.55925 0.57587 0.60512 1.16158 1.47605 1.94286 -3.62827333e-08 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 2.65149 2.61813 2.65244 2.87908 1.87176 1.98476 3.23205 2.73093 1.81820 1.81564 1.83164 1.86721 1.84085 3.24331 1.81945 1.83023 3.63732 1.86488 3.29580 1.84308 1.83483 1.97353 1.92141 1.86078 1.93908 1.86208 1.90323 1.93473 2.04879 1.99241 2.71526 1.95885 1.86389 1.83993 2.10963 1.68254 1.85427 2.68251 2.25314 1.87796 1.74303 2.24022 1.86704 1.73300 1.83294 1.80904 1.87718 3.05294 2.87998 2.85289 3.11490 3.09013 3.02151 2.88269 -1.06747 0.76918 3.10220 -1.32651 1.00651 -0.43074 -2.79150 -1.38991 0.60815 0.93877 2.93683 1.93893 -0.03793 -2.91964 1.27730 1.42314 -0.66312 -0.55446 1.53214 -1.88545 2.83278 0.73061 2.10217 2.66887 -1.74175 -1.27188 0.60069 -0.00003 0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00005 -0.00000 0.00002 -0.00001 -0.00011 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00000 -0.00000 0.00003 -0.00002 0.00016 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00010 0.00000 -0.00001 0.00003 -0.00014 0.00003 0.00004 0.00013 0.00006 0.00000 0.00005 0.00012 -0.00001 0.00003 -0.00004 -0.00001 -0.00019 -0.00029 -0.00000 0.00009 0.00005 0.00004 -0.00006 0.00015 0.00019 -0.00004 0.00039 0.00028 0.00038 0.00026 0.00039 0.00027 -0.00041 -0.00030 -0.00028 -0.00031 -0.00054 -0.00056 0.00030 0.00020 0.00046 0.00029 0.00044 0.00026 -0.00035 -0.00048 -0.00014 0.00032 0.00055 -0.00023 -0.00024 -0.00032 -0.00008 -0.00016 -0.00005 0.00001 0.00004 0.00006 -0.00002 0.00004 0.00011 -0.00015 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00010 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00005 0.00002 0.00005 -0.00008 0.00002 -0.00005 0.00002 0.00002 0.00010 0.00002 0.00011 0.00012 -0.00001 0.00008 0.00002 0.00000 0.00004 -0.00006 0.00010 0.00004 -0.00008 -0.00008 -0.00003 0.00002 0.00005 -0.00019 -0.00003 0.00012 -0.00007 0.00008 -0.00007 0.00008 0.00014 0.00001 0.00001 0.00001 0.00018 0.00017 0.00003 -0.00008 0.00003 -0.00012 0.00008 -0.00007 -0.00003 -0.00002 -0.00016 0.00006 -0.00000 0.00006 -0.00032 -0.00024 -0.00017 -0.00008 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00006 0.00010 -0.00027 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00000 -0.00007 -0.00001 0.00019 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00004 -0.00005 -0.00012 -0.00002 0.00006 0.00014 0.00016 0.00003 0.00016 0.00024 -0.00002 0.00011 -0.00001 -0.00001 -0.00014 -0.00035 0.00009 0.00013 -0.00002 -0.00003 -0.00009 0.00016 0.00024 -0.00023 0.00036 0.00039 0.00030 0.00034 0.00032 0.00036 -0.00027 -0.00029 -0.00027 -0.00030 -0.00036 -0.00039 0.00033 0.00013 0.00049 0.00017 0.00052 0.00019 -0.00038 -0.00050 -0.00030 0.00038 0.00054 -0.00017 -0.00057 -0.00056 -0.00025 -0.00024 2.65148 2.61812 2.65250 2.87909 1.87175 1.98482 3.23216 2.73066 1.81820 1.81564 1.83164 1.86721 1.84086 3.24326 1.81945 1.83022 3.63724 1.86486 3.29599 1.84309 1.83481 1.97357 1.92138 1.86077 1.93906 1.86209 1.90323 1.93469 2.04881 1.99245 2.71521 1.95873 1.86387 1.83999 2.10977 1.68271 1.85430 2.68267 2.25339 1.87794 1.74314 2.24021 1.86703 1.73285 1.83259 1.80914 1.87731 3.05292 2.87995 2.85280 3.11506 3.09037 3.02127 2.88305 -1.06708 0.76949 3.10254 -1.32619 1.00686 -0.43100 -2.79179 -1.39019 0.60785 0.93841 2.93644 1.93926 -0.03781 -2.91914 1.27746 1.42366 -0.66292 -0.55484 1.53165 -1.88575 2.83316 0.73115 2.10201 2.66830 -1.74231 -1.27213 0.60045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.001357 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.809125e-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 12 13 13 15 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.4031 1.3855 1.4036 1.5235 0.9905 1.0503 1.7103 1.4451 0.9621 0.9608 0.9693 0.9881 0.9741 1.7163 0.9628 0.9685 1.9248 0.9868 1.7441 0.9753 0.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 5 5 5 6 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 13 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 113.0748 110.0885 106.6151 111.1013 106.6893 109.0468 110.8521 117.3872 114.1568 155.5728 112.2336 106.7931 105.4201 120.8729 96.4025 106.2421 153.6963 129.0956 107.5992 99.8681 128.3554 106.9736 99.2934 105.0196 103.6506 107.5543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 5 11 7 12 18 7 12 11 17 21 11 17 8 2 5 8 2 -1 -1 -1 -2 -2 174.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 165.0109 163.4588 178.4704 177.0513 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 7 1 1 6 6 5 5 7 7 15 15 7 12 6 11 11 20 9 9 12 1 1 1 1 1 1 5 5 5 5 5 5 6 6 11 11 11 11 11 11 13 15 15 15 17 17 17 5 5 5 5 5 5 6 6 11 11 11 11 13 13 17 17 17 17 15 15 14 19 19 19 21 21 21 6 7 6 7 6 7 13 13 12 15 12 15 14 16 9 18 9 18 19 19 16 8 20 8 10 22 10 165.1661 -61.1617 44.071 177.7432 -76.0035 57.6687 -24.6795 -159.941 -79.6362 34.8443 53.7877 168.2681 111.0926 -2.1734 -167.2828 73.1837 81.5397 -37.9938 -31.7682 87.7853 -108.0285 162.3064 41.8608 120.4456 152.9147 -99.795 -72.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213761858 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:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.5051;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2943;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0731;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; 0.000000 1.404079 0.000000 1.374018 2.300156 0.000000 1.407986 2.291288 2.277301 0.000000 1.494277 2.335247 2.339153 2.370196 0.000000 2.076059 3.207869 2.593176 2.609541 0.986688 0.000000 2.329929 2.640889 3.389436 3.036100 1.153448 1.818159 0.000000 4.117579 3.340130 4.647664 5.331373 3.758521 4.617723 3.344481 0.000000 5.219702 4.802222 6.588207 5.063961 4.864985 5.417617 3.956463 5.442075 0.000000 2.838915 2.833159 4.002961 1.935689 3.516584 3.967631 3.571142 5.657152 3.737376 0.000000 3.412881 3.334170 4.539058 4.018388 2.388231 2.993261 1.238464 3.179840 3.200953 4.035792 0.000000 3.688765 3.528699 4.963776 3.976578 2.908723 3.481645 1.840494 3.856935 2.229093 3.543965 1.002601 0.000000 3.281984 4.629329 3.314054 3.345304 2.670025 1.716439 3.483254 6.261150 6.730500 4.911647 4.579078 4.968182 0.000000 3.311692 4.674751 3.467511 2.966213 2.989329 2.153494 3.774015 6.728210 6.572873 4.445485 4.850790 5.058789 0.961421 0.000000 3.532728 3.102433 4.581812 4.343025 2.744646 3.530822 1.754423 2.286421 3.470462 4.324281 0.985977 1.606054 5.212062 5.527287 0.000000 3.268554 4.635115 2.900201 3.481591 2.939239 2.121897 3.933038 6.330321 7.384372 5.261238 5.109275 5.573856 0.961891 1.524080 5.609677 0.000000 4.405978 4.171280 5.774464 4.216810 4.007596 4.506354 3.160798 5.130133 0.958072 3.072014 2.592842 1.595587 5.781301 5.615046 3.041202 6.441159 0.000000 3.973626 3.691708 5.340779 3.600458 3.910563 4.449813 3.288670 5.252042 1.562178 2.182282 3.033104 2.142682 5.681650 5.407256 3.384606 6.262076 0.985525 0.000000 3.806246 2.876727 4.578187 4.860674 3.543594 4.474875 2.991180 0.959531 4.572830 4.913545 2.698139 3.182717 6.177291 6.523789 1.750309 6.335108 4.303215 4.386858 0.000000 3.041826 1.973481 3.789291 4.103413 3.108984 4.084069 2.812344 1.530181 4.651249 4.262378 2.873487 3.281479 5.748441 6.020431 2.103619 5.831339 4.269380 4.145293 0.966462 0.000000 3.532707 3.188880 4.755222 2.846337 4.105205 4.664098 3.923461 5.672193 3.147447 0.967238 4.108951 3.462232 5.746480 5.324210 4.300543 6.136234 2.686919 1.707193 4.830754 4.269901 0.000000 3.411275 2.718041 4.560037 3.013290 4.155084 4.858151 4.001636 5.173877 3.484226 1.509506 4.178796 3.655913 6.082261 5.754566 4.150393 6.361505 3.128721 2.228233 4.330258 3.703110 0.960457 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:-1.0529,.1238,-.7248;.0453,.5879,-1.4663;-2.2378,.6396,-1.1917;-1.0874,-1.2826,-.7819;-.8505,.56,.69;-1.5715,.2389,1.2822;.1939,.6587,1.1694;1.3784,3.4197,-.3001;3.6084,-1.3392,1.1128;.6322,-2.1442,-.9996;1.3387,.8659,1.5942;1.8985,.0412,1.4864;-3.03,-.4868,1.8227;-2.9514,-1.3968,1.5226;1.6924,1.5513,.9799;-3.6678,-.0849,1.2252;2.6519,-1.3285,1.1667;2.312,-1.7108,.3244;1.835,2.5851,-.4253;1.2664,2.0707,-1.0136;1.5873,-2.1851,-1.1468;1.7327,-1.5138,-1.8182; 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0.000000 1.403108 0.000000 1.385457 2.326369 0.000000 1.403612 2.300374 2.299964 0.000000 1.523542 2.347850 2.335173 2.384752 0.000000 2.092028 3.202623 2.454354 2.733383 0.990495 0.000000 2.212792 2.695509 3.299404 2.716883 1.050291 1.713375 0.000000 4.360942 3.323698 5.591893 4.533118 4.591088 5.550672 4.063444 0.000000 5.637124 6.045828 6.837261 4.908866 5.125813 5.328902 4.293123 5.446041 0.000000 3.074612 3.333258 4.197666 1.940345 3.698075 4.179910 3.464069 3.928161 3.772774 0.000000 3.434584 3.562094 4.664289 3.630367 2.492875 3.074547 1.445147 3.592067 3.413749 3.617746 0.000000 3.849365 4.143831 5.093557 3.688804 3.027490 3.438104 2.036018 4.018467 2.438961 3.327200 0.988084 0.000000 3.200884 4.501430 2.845971 3.602452 2.644082 1.710328 3.399671 7.176123 6.389396 5.232408 4.686244 4.883973 0.000000 3.724774 5.098385 3.441204 3.780242 3.277634 2.354189 3.895557 7.653384 6.227110 5.251115 5.057365 5.071292 0.962809 0.000000 3.488153 3.251222 4.808119 3.676719 2.896843 3.671385 1.962359 2.632284 3.682021 3.415691 0.974138 1.561127 5.341548 5.751523 0.000000 2.880511 4.166341 2.159034 3.360900 2.775882 2.057347 3.700771 7.130201 6.891471 5.176965 5.087774 5.347362 0.968514 1.544879 5.606697 0.000000 4.685343 5.151179 5.879219 3.996045 4.188401 4.408345 3.396073 4.919864 0.960795 3.052389 2.682391 1.716285 5.517346 5.410710 3.011460 5.980319 0.000000 4.362162 4.723638 5.592369 3.502910 4.190605 4.528705 3.494670 4.441673 1.571739 2.203947 2.931748 2.121331 5.667141 5.578276 3.001622 5.980252 0.986850 0.000000 3.562691 2.721457 4.864917 3.653371 3.762715 4.694685 3.217414 0.962150 4.737459 3.097934 2.831162 3.216757 6.303654 6.738361 1.924786 6.288657 4.117059 3.636468 0.000000 2.822704 1.794489 4.036928 3.135426 3.253982 4.216344 2.967573 1.557201 5.284955 3.069807 3.037968 3.555114 5.766975 6.270059 2.293986 5.637453 4.543476 4.050515 0.975318 0.000000 3.836671 3.901623 5.056798 2.845017 4.260578 4.800449 3.806359 3.649251 3.254020 0.969264 3.578503 3.165242 5.972642 5.986822 3.260585 6.007537 2.700213 1.744061 2.904215 3.177526 0.000000 3.728269 3.466356 5.030829 3.045348 4.135584 4.838823 3.617470 2.684596 3.631950 1.525260 3.274808 3.075351 6.196958 6.354631 2.720919 6.205731 3.069985 2.237404 1.991096 2.387312 0.970948 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:-1.2082,.7437,-.1936;-.5957,1.9214,.2607;-2.5608,.899,-.4498;-.533,.2537,-1.3224;-1.0906,-.2721,.9358;-1.6989,-1.0391,.7849;-.1236,-.5443,1.2421;2.5661,2.4987,1.1075;3.2399,-2.7175,-.3055;1.3426,.1741,-1.8131;1.2341,-.7892,1.6724;1.7045,-1.4263,1.0814;-3.0721,-1.8359,.1487;-2.98,-2.5157,-.5269;1.7149,.053,1.5801;-3.4499,-1.0624,-.295;2.4163,-2.2247,-.2607;2.4869,-1.4678,-.8899;2.076,1.7518,.7502;1.1601,2.0547,.6064;2.2913,.0999,-1.6288;2.4442,.7686,-.9417; 1.0521322 0.6174477 0.5196743 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= 2.22D-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 4.37781140e-01 2.88170602e-01 3.92289456e-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 0.001070825 -0.000350726 -0.002386977 -0.005593512 0.007791071 -0.001867497 0.007665201 -0.001676604 -0.001118044 -0.005575487 -0.005094068 0.005234323 0.000142207 -0.002203221 -0.001967393 -0.000338417 0.001956322 0.000072303 0.002040672 -0.000038957 0.001425333 0.002236173 0.002201967 -0.002572069 -0.003692767 0.000971910 0.000278125 0.004877359 -0.002719120 -0.000065104 -0.002828073 0.000554600 -0.001436849 0.000961125 0.000499195 -0.001654777 -0.001477194 0.000608491 -0.002236789 -0.000932292 -0.001938883 0.003144369 -0.001009669 0.000078258 -0.000329028 0.003823660 0.000310305 0.000365457 0.000233521 -0.001769729 -0.001578224 0.000046759 0.000610182 0.002649398 -0.003369742 -0.001285268 -0.000942405 0.003082136 -0.001196100 0.005013987 -0.003127336 -0.001004359 -0.000539189 0.001764850 0.003694735 0.000511048 0.007791071 0.002680942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548997690339 -783.548998049091 -0.000000358752 -783.548998047211 0.000000001880 -783.548998055447 -0.000000008236 -783.548998055606 -0.000000000159 -783.548998055622 -0.000000000016 -783.548998056 6 7.811735982096e+02 -3.222858998385e+03 9.763595512916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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) PT52670S Mon Nov 7 20:36:55 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 0.997637 -0.455982 -0.367929 -0.426948 -0.986560 0.498476 0.587396 0.259572 0.282781 0.293453 -0.760639 0.489128 -0.547474 0.280371 0.394910 0.284612 -0.702105 0.421758 -0.537612 0.284951 -0.554283 0.264485 -0.00000 -24.66146 -24.65349 -24.65227 -19.18046 -19.16864 -19.16659 -19.14438 -19.13478 -19.12912 -6.87842 -1.21503 -1.17416 -1.16792 -1.08096 -1.05701 -1.05526 -1.03645 -1.02484 -1.01248 -0.61209 -0.60288 -0.58304 -0.57578 -0.56052 -0.54805 -0.54586 -0.53078 -0.51775 -0.50893 -0.45564 -0.44550 -0.43395 -0.43351 -0.42578 -0.41886 -0.40830 -0.40517 -0.40140 -0.38652 -0.37987 -0.37536 -0.35983 -0.35900 -0.34473 -0.33304 -0.32391 -0.01911 -0.00715 0.02385 0.03926 0.04590 0.06208 0.07922 0.08770 0.09315 0.10483 0.11703 0.13283 0.13555 0.14117 0.14194 0.15079 0.15583 0.16271 0.16882 0.17232 0.17870 0.18949 0.19486 0.20026 0.20809 0.21782 0.21951 0.22219 0.23436 0.23778 0.24537 0.24985 0.26078 0.26963 0.27755 0.28783 0.28975 0.29444 0.30693 0.31313 0.32289 0.32719 0.33686 0.33995 0.34873 0.35396 0.36978 0.38163 0.39683 0.41396 0.42726 0.44623 0.46400 0.47781 0.48229 0.49878 0.50572 0.51279 0.52298 0.53062 0.53393 0.54362 0.55064 0.55893 0.60137 0.60793 0.61689 0.63281 0.64995 0.66158 0.66538 0.75122 0.90240 0.91728 0.94283 0.94761 0.95948 0.96080 0.97528 0.98009 0.98979 1.00231 1.01312 1.02056 1.03227 1.04278 1.05307 1.06827 1.08731 1.09754 1.12788 1.14543 1.22838 1.23268 1.23867 1.26079 1.26282 1.28591 1.29857 1.31924 1.33138 1.34425 1.34521 1.35322 1.36006 1.37166 1.37755 1.38637 1.39445 1.40088 1.41497 1.43132 1.44546 1.44819 1.46757 1.49693 1.50751 1.54095 1.54855 1.56005 1.57021 1.58679 1.60551 1.62436 1.65753 1.66849 1.67579 1.70717 1.74260 1.77156 1.80814 1.81152 1.89875 1.95282 1.96016 1.97975 2.00841 2.02102 2.05969 2.06317 2.10844 2.13409 2.18090 2.21482 2.22609 2.25048 2.28971 2.29424 2.33632 2.35424 2.40191 2.40340 2.46701 2.47420 2.50517 2.59706 2.60222 2.63674 2.66541 2.72437 2.73814 2.76010 2.81848 2.86979 3.04702 3.07026 3.08855 3.09886 3.10757 3.12660 3.13062 3.15948 3.18686 3.19771 3.22398 3.25784 3.28504 3.29563 3.31051 3.32998 3.35217 3.43502 3.63128 3.66302 3.66758 3.69221 3.73124 3.76740 3.77819 3.79555 3.79796 3.81155 3.82268 3.83294 3.85304 3.87093 3.87939 3.88338 3.90168 3.91728 3.92999 3.95921 3.97244 4.07396 4.23938 4.26086 4.37415 4.64451 4.65856 4.95886 4.96144 4.97438 4.97697 5.03185 5.06204 5.32080 5.34031 5.37256 5.40548 5.44157 5.46276 5.58940 5.62080 5.63712 5.65170 5.67719 5.78289 6.29529 6.31554 6.36447 6.37475 6.42476 6.45094 6.47647 6.62999 6.65894 14.53167 49.83891 49.86026 49.87840 49.91036 49.91786 49.94965 66.82426 66.83327 66.84661 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 0.883441 -0.360771 -0.350159 -0.387481 -0.893947 0.491349 0.602613 0.320030 0.288454 0.280412 -0.686660 0.405684 -0.557697 0.279493 0.330114 0.285782 -0.685600 0.377817 -0.669883 0.291298 -0.561177 0.316887 -0.00000 8.13738078e-01 -4.57214180e-01 2.12679631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0683 -1.1621 0.5406 2.4332 -51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591 5.4358 4.8178 -10.2536 9.1163 8.2206 7.4591 24.7793 2.7052 -3.7130 25.4207 -21.6022 -1.6474 -10.1339 6.4013 -1.5890 0.3090 -1293.9356 -614.8004 -438.6486 -24.9494 101.4833 49.4174 46.4643 24.3463 21.4206 -233.1889 -332.6138 -175.8443 77.5759 46.1652 15.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5489981 5.728E-9 1.343E-5 -2.4668674,11.782026,-9.3151587,-2.8499464,1.7497611,-5.537584 C01 [X(B1F3H12O6)] -0.9253169 0.103434 -0.2225692 0.000032742 0.000054548 -0.000008793 -0.000016624 -0.000023278 0.000003227 0.000006675 -0.000013429 0.000001729 -0.000025881 0.000003962 0.000019998 -0.000030119 -0.000034891 -0.000004095 -0.000003758 0.000005649 -0.000009120 0.000006247 0.000026311 -0.000015312 0.000002141 0.000005104 -0.000003161 -0.000006130 0.000000203 0.000006464 0.000001869 -0.000009041 0.000009201 -0.000004802 -0.000014995 -0.000003074 -0.000000973 0.000003653 -0.000000855 0.000004224 0.000001129 0.000005942 -0.000006110 -0.000005215 -0.000002428 0.000020342 0.000001316 0.000008781 0.000005799 0.000000140 -0.000002997 0.000009234 -0.000003261 -0.000015977 -0.000004162 0.000000769 0.000012823 -0.000006728 -0.000007356 0.000008411 0.000008004 0.000001739 -0.000000695 0.000012808 0.000005575 -0.000013484 -0.000004800 0.000001367 0.000003415 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:1.4607,-.065,.1431;1.6186,1.3017,-.1321;2.6643,-.7212,.3436;.6012,-.24,1.2389;.8235,-.6876,-1.0929;.8979,-1.675,-1.0685;-.1239,-.3348,-1.3777;-.6654,3.6404,-.7327;-4.1624,-.456,.0736;-1.0117,.6714,1.8159;-1.3775,.2732,-1.7612;-2.1365,-.0663,-1.2273;1.5796,-3.1744,-.6076;1.109,-3.7698,-.0152;-1.3098,1.22,-1.5422;2.3138,-2.806,-.0945;-3.2032,-.5021,.0446;-2.8548,.0772,.7636;-.6828,2.7083,-.495;.243,2.4303,-.3648;-1.8364,1.1607,1.675;-1.5751,1.8845,1.0829; Gaussian 16 GINC-HASSIO LAMSABHI Optimization 6Agua-BF3 CONF116 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:1.4607,-.065,.1431;1.6186,1.3017,-.1321;2.6643,-.7212,.3436;.6012,-.24,1.2389;.8235,-.6876,-1.0929;.8979,-1.675,-1.0685;-.1239,-.3348,-1.3777;-.6654,3.6404,-.7327;-4.1624,-.456,.0736;-1.0117,.6714,1.8159;-1.3775,.2732,-1.7612;-2.1365,-.0663,-1.2273;1.5796,-3.1744,-.6076;1.109,-3.7698,-.0152;-1.3098,1.22,-1.5422;2.3138,-2.806,-.0945;-3.2032,-.5021,.0446;-2.8548,.0772,.7636;-.6828,2.7083,-.495;.243,2.4303,-.3648;-1.8364,1.1607,1.675;-1.5751,1.8845,1.0829; Optimization 6Agua-BF3 CONF116 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/CONF116/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 12 13 13 15 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.4031 1.3855 1.4036 1.5235 0.9905 1.0503 1.7103 1.4451 0.9621 0.9608 0.9693 0.9881 0.9741 1.7163 0.9628 0.9685 1.9248 0.9868 1.7441 0.9753 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 5 5 5 6 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 13 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 113.0748 110.0885 106.6151 111.1013 106.6893 109.0468 110.8521 117.3872 114.1568 155.5728 112.2336 106.7931 105.4201 120.8729 96.4025 106.2421 153.6963 129.0956 107.5992 99.8681 128.3554 106.9736 99.2934 105.0196 103.6506 107.5543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 17 5 11 17 7 12 18 7 12 18 11 17 21 11 17 21 8 2 5 8 2 5 -1 -1 -1 -2 -2 -2 174.9208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.0109 163.4588 178.4704 177.0513 173.1196 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 7 1 1 6 6 5 5 7 7 15 15 7 12 6 11 11 20 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 6 6 11 11 11 11 11 11 13 15 15 15 17 17 17 17 5 5 5 5 5 5 6 6 11 11 11 11 13 13 17 17 17 17 15 15 14 19 19 19 21 21 21 21 6 7 6 7 6 7 13 13 12 15 12 15 14 16 9 18 9 18 19 19 16 8 20 8 10 22 10 22 165.1661 -61.1617 44.071 177.7432 -76.0035 57.6687 -24.6795 -159.941 -79.6362 34.8443 53.7877 168.2681 111.0926 -2.1734 -167.2828 73.1837 81.5397 -37.9938 -31.7682 87.7853 -108.0285 162.3064 41.8608 120.4456 152.9147 -99.795 -72.8731 34.4171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00100 0.00132 0.00151 0.00348 0.00472 0.00543 0.00582 0.00743 0.00837 0.00971 0.01228 0.01441 0.01551 0.01720 0.01840 0.01962 0.02125 0.02380 0.02515 0.02806 0.02898 0.03054 0.03460 0.04298 0.05156 0.05352 0.05502 0.06674 0.07053 0.08511 0.09394 0.10085 0.10384 0.11274 0.12120 0.12521 0.13903 0.14846 0.19345 0.21765 0.28539 0.30777 0.31684 0.37311 0.40278 0.43462 0.45869 0.46082 0.47047 0.48836 0.49713 0.50962 0.51381 0.53881 0.54054 0.54418 0.61741 0.99010 1.46002 Angle between quadratic step and forces= 80.39 degrees. 1 2 3 0.00108405 0.00000118 0.00000000 0.00000086 0.00000014 0.00000014 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 2.65149 2.61813 2.65244 2.87908 1.87176 1.98476 3.23205 2.73093 1.81820 1.81564 1.83164 1.86721 1.84085 3.24331 1.81945 1.83023 3.63732 1.86488 3.29580 1.84308 1.83483 1.97353 1.92141 1.86078 1.93908 1.86208 1.90323 1.93473 2.04879 1.99241 2.71526 1.95885 1.86389 1.83993 2.10963 1.68254 1.85427 2.68251 2.25314 1.87796 1.74303 2.24022 1.86704 1.73300 1.83294 1.80904 1.87718 3.05294 2.87998 2.85289 3.11490 3.09013 3.02151 2.88269 -1.06747 0.76918 3.10220 -1.32651 1.00651 -0.43074 -2.79150 -1.38991 0.60815 0.93877 2.93683 1.93893 -0.03793 -2.91964 1.27730 1.42314 -0.66312 -0.55446 1.53214 -1.88545 2.83278 0.73061 2.10217 2.66887 -1.74175 -1.27188 0.60069 -0.00003 0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00014 0.00004 -0.00009 0.00017 0.00060 -0.00061 0.00001 0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00000 0.00000 -0.00089 0.00002 -0.00003 0.00001 -0.00002 0.00010 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00033 0.00021 0.00046 -0.00067 -0.00051 -0.00034 0.00002 0.00035 0.00004 0.00008 0.00111 0.00080 -0.00000 0.00028 -0.00069 0.00001 -0.00027 0.00007 0.00006 0.00019 0.00010 -0.00038 -0.00003 0.00053 0.00070 -0.00035 0.00025 0.00152 0.00013 0.00140 0.00018 0.00145 -0.00089 -0.00199 -0.00173 -0.00224 -0.00079 -0.00129 0.00102 0.00077 0.00148 0.00048 0.00208 0.00108 -0.00006 -0.00081 -0.00028 0.00037 0.00108 -0.00071 -0.00181 -0.00167 -0.00062 -0.00049 -0.00011 0.00002 0.00014 0.00004 -0.00009 0.00017 0.00060 -0.00061 0.00001 0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00000 0.00000 -0.00089 0.00002 -0.00003 0.00001 -0.00002 0.00010 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00033 0.00021 0.00046 -0.00067 -0.00051 -0.00034 0.00002 0.00035 0.00004 0.00008 0.00111 0.00080 -0.00000 0.00028 -0.00069 0.00001 -0.00027 0.00007 0.00006 0.00019 0.00010 -0.00038 -0.00003 0.00053 0.00070 -0.00035 0.00025 0.00152 0.00013 0.00140 0.00018 0.00145 -0.00089 -0.00199 -0.00173 -0.00224 -0.00079 -0.00129 0.00102 0.00077 0.00148 0.00048 0.00208 0.00108 -0.00006 -0.00081 -0.00028 0.00037 0.00108 -0.00071 -0.00181 -0.00167 -0.00062 -0.00049 2.65138 2.61816 2.65258 2.87912 1.87168 1.98494 3.23265 2.73033 1.81821 1.81565 1.83165 1.86720 1.84090 3.24326 1.81944 1.83023 3.63643 1.86490 3.29577 1.84309 1.83480 1.97363 1.92136 1.86075 1.93902 1.86211 1.90323 1.93506 2.04900 1.99287 2.71458 1.95833 1.86355 1.83994 2.10998 1.68258 1.85435 2.68361 2.25395 1.87795 1.74330 2.23953 1.86706 1.73272 1.83301 1.80911 1.87736 3.05305 2.87961 2.85287 3.11543 3.09082 3.02115 2.88294 -1.06596 0.76931 3.10360 -1.32633 1.00795 -0.43163 -2.79349 -1.39165 0.60591 0.93798 2.93554 1.93995 -0.03716 -2.91816 1.27778 1.42521 -0.66204 -0.55452 1.53133 -1.88573 2.83315 0.73169 2.10146 2.66706 -1.74342 -1.27250 0.60020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.003495 0.001084 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.821293e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 681.7989357186 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) -0.0220848902 0.000000 1.403108 0.000000 1.385457 2.326369 0.000000 1.403612 2.300374 2.299964 0.000000 1.523542 2.347850 2.335173 2.384752 0.000000 2.092028 3.202623 2.454354 2.733383 0.990495 0.000000 2.212792 2.695509 3.299404 2.716883 1.050291 1.713375 0.000000 4.360942 3.323698 5.591893 4.533118 4.591088 5.550672 4.063444 0.000000 5.637124 6.045828 6.837261 4.908866 5.125813 5.328902 4.293123 5.446041 0.000000 3.074612 3.333258 4.197666 1.940345 3.698075 4.179910 3.464069 3.928161 3.772774 0.000000 3.434584 3.562094 4.664289 3.630367 2.492875 3.074547 1.445147 3.592067 3.413749 3.617746 0.000000 3.849365 4.143831 5.093557 3.688804 3.027490 3.438104 2.036018 4.018467 2.438961 3.327200 0.988084 0.000000 3.200884 4.501430 2.845971 3.602452 2.644082 1.710328 3.399671 7.176123 6.389396 5.232408 4.686244 4.883973 0.000000 3.724774 5.098385 3.441204 3.780242 3.277634 2.354189 3.895557 7.653384 6.227110 5.251115 5.057365 5.071292 0.962809 0.000000 3.488153 3.251222 4.808119 3.676719 2.896843 3.671385 1.962359 2.632284 3.682021 3.415691 0.974138 1.561127 5.341548 5.751523 0.000000 2.880511 4.166341 2.159034 3.360900 2.775882 2.057347 3.700771 7.130201 6.891471 5.176965 5.087774 5.347362 0.968514 1.544879 5.606697 0.000000 4.685343 5.151179 5.879219 3.996045 4.188401 4.408345 3.396073 4.919864 0.960795 3.052389 2.682391 1.716285 5.517346 5.410710 3.011460 5.980319 0.000000 4.362162 4.723638 5.592369 3.502910 4.190605 4.528705 3.494670 4.441673 1.571739 2.203947 2.931748 2.121331 5.667141 5.578276 3.001622 5.980252 0.986850 0.000000 3.562691 2.721457 4.864917 3.653371 3.762715 4.694685 3.217414 0.962150 4.737459 3.097934 2.831162 3.216757 6.303654 6.738361 1.924786 6.288657 4.117059 3.636468 0.000000 2.822704 1.794489 4.036928 3.135426 3.253982 4.216344 2.967573 1.557201 5.284955 3.069807 3.037968 3.555114 5.766975 6.270059 2.293986 5.637453 4.543476 4.050515 0.975318 0.000000 3.836671 3.901623 5.056798 2.845017 4.260578 4.800449 3.806359 3.649251 3.254020 0.969264 3.578503 3.165242 5.972642 5.986822 3.260585 6.007537 2.700213 1.744061 2.904215 3.177526 0.000000 3.728269 3.466356 5.030829 3.045348 4.135584 4.838823 3.617470 2.684596 3.631950 1.525260 3.274808 3.075351 6.196958 6.354631 2.720919 6.205731 3.069985 2.237404 1.991096 2.387312 0.970948 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:-1.2082,.7437,-.1936;-.5957,1.9214,.2607;-2.5608,.899,-.4498;-.533,.2537,-1.3224;-1.0906,-.2721,.9358;-1.6989,-1.0391,.7849;-.1236,-.5443,1.2421;2.5661,2.4987,1.1075;3.2399,-2.7175,-.3055;1.3426,.1741,-1.8131;1.2341,-.7892,1.6724;1.7045,-1.4263,1.0814;-3.0721,-1.8359,.1487;-2.98,-2.5157,-.5269;1.7149,.053,1.5801;-3.4499,-1.0624,-.295;2.4163,-2.2247,-.2607;2.4869,-1.4678,-.8899;2.076,1.7518,.7502;1.1601,2.0547,.6064;2.2913,.0999,-1.6288;2.4442,.7686,-.9417; 1.0521322 0.6174477 0.5196743 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= 2.22D-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 -783.548998055618 -783.548998056 1 7.811735982256e+02 -3.222858984133e+03 9.763595370236e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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= 3303014400 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= 3.09D+01 9.91D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.09D+00 2.22D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.47D-02 1.72D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.35D-05 9.92D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.77D-07 3.67D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.92D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.53D-13 3.95D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 8.30D-17 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.447 1.088 67.296 1.558 1.538 59.294 80.843 0.103 79.537 2.318 2.590 71.794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8709.300S Mon Nov 7 20:55:10 2022 -24.66146 -24.65349 -24.65227 -19.18046 -19.16864 -19.16659 -19.14438 -19.13478 -19.12912 -6.87842 -1.21503 -1.17416 -1.16792 -1.08096 -1.05701 -1.05526 -1.03645 -1.02484 -1.01248 -0.61209 -0.60288 -0.58304 -0.57578 -0.56052 -0.54805 -0.54586 -0.53078 -0.51775 -0.50893 -0.45564 -0.44550 -0.43395 -0.43351 -0.42578 -0.41886 -0.40830 -0.40517 -0.40140 -0.38652 -0.37987 -0.37536 -0.35983 -0.35900 -0.34473 -0.33304 -0.32391 -0.01911 -0.00715 0.02385 0.03926 0.04590 0.06208 0.07922 0.08770 0.09315 0.10483 0.11703 0.13283 0.13555 0.14117 0.14194 0.15079 0.15583 0.16271 0.16882 0.17232 0.17870 0.18949 0.19486 0.20026 0.20809 0.21782 0.21951 0.22219 0.23436 0.23778 0.24537 0.24985 0.26078 0.26963 0.27755 0.28783 0.28975 0.29444 0.30693 0.31313 0.32289 0.32719 0.33686 0.33995 0.34873 0.35396 0.36978 0.38163 0.39683 0.41396 0.42726 0.44623 0.46400 0.47781 0.48229 0.49878 0.50572 0.51279 0.52298 0.53062 0.53393 0.54362 0.55064 0.55893 0.60137 0.60793 0.61689 0.63281 0.64995 0.66158 0.66538 0.75122 0.90240 0.91728 0.94283 0.94761 0.95948 0.96080 0.97528 0.98009 0.98979 1.00231 1.01312 1.02056 1.03227 1.04278 1.05307 1.06827 1.08731 1.09754 1.12788 1.14543 1.22838 1.23268 1.23867 1.26079 1.26282 1.28591 1.29857 1.31924 1.33138 1.34425 1.34521 1.35322 1.36006 1.37166 1.37755 1.38637 1.39445 1.40088 1.41497 1.43132 1.44546 1.44819 1.46757 1.49693 1.50751 1.54095 1.54855 1.56005 1.57021 1.58679 1.60551 1.62436 1.65753 1.66849 1.67579 1.70717 1.74260 1.77156 1.80814 1.81152 1.89875 1.95282 1.96016 1.97975 2.00841 2.02102 2.05969 2.06317 2.10844 2.13409 2.18090 2.21482 2.22609 2.25048 2.28971 2.29424 2.33632 2.35424 2.40191 2.40340 2.46701 2.47420 2.50517 2.59706 2.60222 2.63674 2.66541 2.72437 2.73814 2.76010 2.81848 2.86979 3.04702 3.07026 3.08855 3.09886 3.10757 3.12660 3.13062 3.15948 3.18686 3.19771 3.22398 3.25784 3.28504 3.29563 3.31051 3.32998 3.35217 3.43502 3.63128 3.66302 3.66758 3.69221 3.73124 3.76740 3.77819 3.79555 3.79796 3.81155 3.82268 3.83294 3.85304 3.87093 3.87939 3.88338 3.90168 3.91728 3.92998 3.95921 3.97244 4.07396 4.23938 4.26086 4.37415 4.64451 4.65856 4.95886 4.96144 4.97438 4.97697 5.03185 5.06204 5.32080 5.34031 5.37256 5.40548 5.44157 5.46276 5.58940 5.62080 5.63712 5.65170 5.67719 5.78289 6.29529 6.31554 6.36447 6.37475 6.42476 6.45094 6.47647 6.62999 6.65894 14.53167 49.83891 49.86026 49.87840 49.91036 49.91786 49.94965 66.82426 66.83327 66.84661 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 0.883440 -0.360771 -0.350159 -0.387481 -0.893947 0.491349 0.602613 0.320030 0.288454 0.280412 -0.686660 0.405684 -0.557697 0.279493 0.330114 0.285782 -0.685600 0.377817 -0.669883 0.291298 -0.561176 0.316887 -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 0.883440 -0.360771 -0.350159 -0.387481 0.200016 0.049138 0.007578 -0.019329 -0.058555 0.036123 -0.00000 8.13738332e-01 -4.57213959e-01 2.12680077e-01 7.14470111e+01 1.08759116e+00 6.72959178e+01 1.55828894e+00 1.53766308e+00 5.92936537e+01 -7.3178 -4.8110 -1.9247 -0.0010 -0.0003 0.0012 23.5499 47.5560 55.9634 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 23.5453 47.5558 55.9609 62.7597 78.4621 97.5533 120.9805 138.6056 163.3663 188.9712 205.3443 207.5519 222.0841 230.5458 251.6292 271.9608 293.6858 307.3701 331.4973 364.5126 373.5716 404.1570 431.3550 466.9042 489.9256 492.7310 502.1775 524.6468 542.7289 619.4343 654.1151 684.6697 732.5253 777.8745 869.3922 872.0394 922.8510 958.1108 1045.8978 1083.7070 1200.2402 1316.9458 1627.4503 1628.2489 1638.4799 1696.2245 1715.3327 1747.2960 2311.7439 3328.3463 3346.2655 3423.6710 3619.8429 3656.9114 3707.5398 3757.8313 3773.9093 3882.9979 3886.9085 3893.1819 5.7878 6.1540 9.8662 7.8227 6.1018 6.4678 5.7134 6.0101 4.3280 5.6121 1.1321 4.6825 5.1289 4.3260 1.6993 2.3283 1.5495 3.4935 2.1122 1.9108 1.1520 3.9130 1.1449 1.1426 2.2336 10.1119 5.9361 1.0616 1.8138 1.0638 1.0693 1.1113 6.9264 1.1238 1.1235 1.1153 6.7692 1.0601 3.5458 5.0199 1.1492 1.3845 1.0795 1.0813 1.0746 1.0764 1.0699 1.0576 1.1074 1.0669 1.0680 1.0629 1.0602 1.0642 1.0504 1.0499 1.0771 1.0707 1.0777 1.0675 0.0019 0.0082 0.0182 0.0182 0.0221 0.0363 0.0493 0.0680 0.0681 0.1181 0.0281 0.1188 0.1490 0.1355 0.0634 0.1015 0.0787 0.1945 0.1368 0.1496 0.0947 0.3766 0.1255 0.1468 0.3159 1.4465 0.8820 0.1722 0.3148 0.2405 0.2696 0.3069 2.1898 0.4007 0.5003 0.4997 3.3967 0.5733 2.2853 3.4735 0.9754 1.4147 1.6845 1.6890 1.6997 1.8247 1.8548 1.9023 3.4867 6.9633 7.0463 7.3403 8.1847 8.3850 8.5066 8.7356 9.0386 9.5112 9.5928 9.5330 5.4573 0.4846 3.1380 1.7213 0.8139 3.4029 9.5573 1.9508 4.3846 14.4691 73.8836 14.5278 11.2748 47.6112 68.7695 63.6747 66.8272 11.3755 31.1941 36.0258 28.0082 205.4459 81.7539 79.1743 196.7069 3.4863 19.9830 27.0080 97.5769 68.4721 60.5686 388.2737 10.4119 65.4548 112.2231 171.8477 359.2322 67.7151 199.2174 335.9544 323.5875 220.7186 87.5965 112.3426 56.4737 46.6246 75.6290 25.5365 2749.9339 987.1713 553.2710 1018.9684 345.8342 335.8424 268.7702 80.0146 344.4689 115.4797 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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:1.4607,-.065,.1431;1.6186,1.3017,-.1321;2.6643,-.7212,.3436;.6012,-.24,1.2389;.8235,-.6876,-1.0929;.8979,-1.675,-1.0685;-.1239,-.3348,-1.3777;-.6654,3.6404,-.7327;-4.1624,-.456,.0736;-1.0117,.6714,1.8159;-1.3775,.2732,-1.7612;-2.1365,-.0663,-1.2273;1.5796,-3.1744,-.6076;1.109,-3.7698,-.0152;-1.3098,1.22,-1.5422;2.3138,-2.806,-.0945;-3.2032,-.5021,.0446;-2.8548,.0772,.7636;-.6828,2.7083,-.495;.243,2.4303,-.3648;-1.8364,1.1607,1.675;-1.5751,1.8845,1.0829; 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 CONF116 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 46 681.7989357186 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) -0.0220848902 0.000000 1.403108 0.000000 1.385457 2.326369 0.000000 1.403612 2.300374 2.299964 0.000000 1.523542 2.347850 2.335173 2.384752 0.000000 2.092028 3.202623 2.454354 2.733383 0.990495 0.000000 2.212792 2.695509 3.299404 2.716883 1.050291 1.713375 0.000000 4.360942 3.323698 5.591893 4.533118 4.591088 5.550672 4.063444 0.000000 5.637124 6.045828 6.837261 4.908866 5.125813 5.328902 4.293123 5.446041 0.000000 3.074612 3.333258 4.197666 1.940345 3.698075 4.179910 3.464069 3.928161 3.772774 0.000000 3.434584 3.562094 4.664289 3.630367 2.492875 3.074547 1.445147 3.592067 3.413749 3.617746 0.000000 3.849365 4.143831 5.093557 3.688804 3.027490 3.438104 2.036018 4.018467 2.438961 3.327200 0.988084 0.000000 3.200884 4.501430 2.845971 3.602452 2.644082 1.710328 3.399671 7.176123 6.389396 5.232408 4.686244 4.883973 0.000000 3.724774 5.098385 3.441204 3.780242 3.277634 2.354189 3.895557 7.653384 6.227110 5.251115 5.057365 5.071292 0.962809 0.000000 3.488153 3.251222 4.808119 3.676719 2.896843 3.671385 1.962359 2.632284 3.682021 3.415691 0.974138 1.561127 5.341548 5.751523 0.000000 2.880511 4.166341 2.159034 3.360900 2.775882 2.057347 3.700771 7.130201 6.891471 5.176965 5.087774 5.347362 0.968514 1.544879 5.606697 0.000000 4.685343 5.151179 5.879219 3.996045 4.188401 4.408345 3.396073 4.919864 0.960795 3.052389 2.682391 1.716285 5.517346 5.410710 3.011460 5.980319 0.000000 4.362162 4.723638 5.592369 3.502910 4.190605 4.528705 3.494670 4.441673 1.571739 2.203947 2.931748 2.121331 5.667141 5.578276 3.001622 5.980252 0.986850 0.000000 3.562691 2.721457 4.864917 3.653371 3.762715 4.694685 3.217414 0.962150 4.737459 3.097934 2.831162 3.216757 6.303654 6.738361 1.924786 6.288657 4.117059 3.636468 0.000000 2.822704 1.794489 4.036928 3.135426 3.253982 4.216344 2.967573 1.557201 5.284955 3.069807 3.037968 3.555114 5.766975 6.270059 2.293986 5.637453 4.543476 4.050515 0.975318 0.000000 3.836671 3.901623 5.056798 2.845017 4.260578 4.800449 3.806359 3.649251 3.254020 0.969264 3.578503 3.165242 5.972642 5.986822 3.260585 6.007537 2.700213 1.744061 2.904215 3.177526 0.000000 3.728269 3.466356 5.030829 3.045348 4.135584 4.838823 3.617470 2.684596 3.631950 1.525260 3.274808 3.075351 6.196958 6.354631 2.720919 6.205731 3.069985 2.237404 1.991096 2.387312 0.970948 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:-1.2082,.7437,-.1936;-.5957,1.9214,.2607;-2.5608,.899,-.4498;-.533,.2537,-1.3224;-1.0906,-.2721,.9358;-1.6989,-1.0391,.7849;-.1236,-.5443,1.2421;2.5661,2.4987,1.1075;3.2399,-2.7175,-.3055;1.3426,.1741,-1.8131;1.2341,-.7892,1.6724;1.7045,-1.4263,1.0814;-3.0721,-1.8359,.1487;-2.98,-2.5157,-.5269;1.7149,.053,1.5801;-3.4499,-1.0624,-.295;2.4163,-2.2247,-.2607;2.4869,-1.4678,-.8899;2.076,1.7518,.7502;1.1601,2.0547,.6064;2.2913,.0999,-1.6288;2.4442,.7686,-.9417; 1.0521322 0.6174477 0.5196743 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= 2.22D-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 -783.548998055628 -783.548998056 1 7.811735983707e+02 -3.222858985577e+03 9.763595383226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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. PT109.900S Mon Nov 7 20:55:24 2022 -24.66146 -24.65349 -24.65227 -19.18046 -19.16864 -19.16659 -19.14438 -19.13478 -19.12912 -6.87842 -1.21503 -1.17416 -1.16792 -1.08096 -1.05701 -1.05526 -1.03645 -1.02484 -1.01248 -0.61209 -0.60288 -0.58304 -0.57578 -0.56052 -0.54805 -0.54586 -0.53078 -0.51775 -0.50893 -0.45564 -0.44550 -0.43395 -0.43351 -0.42578 -0.41886 -0.40830 -0.40517 -0.40140 -0.38652 -0.37987 -0.37536 -0.35983 -0.35900 -0.34473 -0.33304 -0.32391 -0.01911 -0.00715 0.02385 0.03926 0.04590 0.06208 0.07922 0.08770 0.09315 0.10483 0.11703 0.13283 0.13555 0.14117 0.14194 0.15079 0.15583 0.16271 0.16882 0.17232 0.17870 0.18949 0.19486 0.20026 0.20809 0.21782 0.21951 0.22219 0.23436 0.23778 0.24537 0.24985 0.26078 0.26963 0.27755 0.28783 0.28975 0.29444 0.30693 0.31313 0.32289 0.32719 0.33686 0.33995 0.34873 0.35396 0.36978 0.38163 0.39683 0.41396 0.42726 0.44623 0.46400 0.47781 0.48229 0.49878 0.50572 0.51279 0.52298 0.53062 0.53393 0.54362 0.55064 0.55893 0.60137 0.60793 0.61689 0.63281 0.64995 0.66158 0.66538 0.75122 0.90240 0.91728 0.94283 0.94761 0.95948 0.96080 0.97528 0.98009 0.98979 1.00231 1.01312 1.02056 1.03227 1.04278 1.05307 1.06827 1.08731 1.09754 1.12788 1.14543 1.22838 1.23268 1.23867 1.26079 1.26282 1.28591 1.29857 1.31924 1.33138 1.34425 1.34521 1.35322 1.36006 1.37166 1.37755 1.38637 1.39445 1.40088 1.41497 1.43132 1.44546 1.44819 1.46757 1.49693 1.50751 1.54095 1.54855 1.56005 1.57021 1.58679 1.60551 1.62436 1.65753 1.66849 1.67579 1.70717 1.74260 1.77156 1.80814 1.81152 1.89875 1.95282 1.96016 1.97975 2.00841 2.02102 2.05969 2.06317 2.10844 2.13409 2.18090 2.21482 2.22609 2.25048 2.28971 2.29424 2.33632 2.35424 2.40191 2.40340 2.46701 2.47420 2.50517 2.59706 2.60222 2.63674 2.66541 2.72437 2.73814 2.76010 2.81848 2.86979 3.04702 3.07026 3.08855 3.09886 3.10757 3.12660 3.13062 3.15948 3.18686 3.19771 3.22398 3.25784 3.28504 3.29563 3.31051 3.32998 3.35217 3.43502 3.63128 3.66302 3.66758 3.69221 3.73124 3.76740 3.77819 3.79555 3.79796 3.81155 3.82268 3.83294 3.85304 3.87093 3.87939 3.88338 3.90168 3.91728 3.92999 3.95921 3.97244 4.07396 4.23938 4.26086 4.37415 4.64451 4.65856 4.95886 4.96144 4.97438 4.97697 5.03185 5.06204 5.32080 5.34031 5.37256 5.40548 5.44157 5.46276 5.58940 5.62080 5.63712 5.65170 5.67719 5.78289 6.29529 6.31554 6.36447 6.37475 6.42476 6.45094 6.47647 6.62999 6.65894 14.53167 49.83891 49.86026 49.87840 49.91036 49.91786 49.94965 66.82426 66.83327 66.84661 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 0.883440 -0.360771 -0.350159 -0.387481 -0.893947 0.491349 0.602613 0.320030 0.288454 0.280413 -0.686660 0.405684 -0.557697 0.279493 0.330114 0.285782 -0.685600 0.377817 -0.669883 0.291298 -0.561177 0.316887 -0.00000 2.0683 -1.1621 0.5406 2.4332 -51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591 5.4358 4.8178 -10.2536 9.1163 8.2206 7.4591 24.7793 2.7052 -3.7130 25.4207 -21.6022 -1.6474 -10.1339 6.4013 -1.5890 0.3090 -1293.9356 -614.8004 -438.6486 -24.9494 101.4833 49.4174 46.4643 24.3463 21.4206 -233.1888 -332.6138 -175.8443 77.5758 46.1652 15.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Wavefunction 6Agua-BF3 CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489981 RMSD=1.702e-09 Dipole=-0.925317,0.1034341,-0.2225693 Quadrupole=-2.4668678,11.7820265,-9.3151587,-2.8499465,1.7497626,-5.5375844 PG=C01 [X(B1F3H12O6)] 0 1.4606879466 -0.0650314664 0.1431276838 0 1.6185927219 1.3017203745 -0.1321309058 0 2.664344715 -0.7211760057 0.343565287 0 0.6011978775 -0.2399654769 1.2389391767 0 0.8235284127 -0.6875723818 -1.0928537345 0 0.8979059398 -1.6749697969 -1.0684640231 0 -0.1238548718 -0.3348064134 -1.3776921032 0 -0.665437793 3.6404048402 -0.7327391756 0 -4.162433336 -0.4559691734 0.0735529426 0 -1.0117067327 0.6714023197 1.8159013329 0 -1.3775322893 0.2731917427 -1.7612041175 0 -2.1364756434 -0.0662848759 -1.2272831728 0 1.5795839943 -3.1743561215 -0.6076180337 0 1.1089686762 -3.7697814563 -0.0151729746 0 -1.3097750047 1.2199818949 -1.5422472199 0 2.3137779469 -2.8060399049 -0.0944696443 0 -3.2031829529 -0.5021283238 0.0446481931 0 -2.8547813387 0.0772185409 0.7635678574 0 -0.6827818882 2.7082517731 -0.4949965072 0 0.2429959078 2.4303372292 -0.3648287761 0 -1.8364243052 1.1607438315 1.67497932 0 -1.5750979711 1.8845416667 1.082893233 Gaussian 16 7-Nov-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:1.4607,-.065,.1431;1.6186,1.3017,-.1321;2.6643,-.7212,.3436;.6012,-.24,1.2389;.8235,-.6876,-1.0929;.8979,-1.675,-1.0685;-.1239,-.3348,-1.3777;-.6654,3.6404,-.7327;-4.1624,-.456,.0736;-1.0117,.6714,1.8159;-1.3775,.2732,-1.7612;-2.1365,-.0663,-1.2273;1.5796,-3.1744,-.6076;1.109,-3.7698,-.0152;-1.3098,1.22,-1.5422;2.3138,-2.806,-.0945;-3.2032,-.5021,.0446;-2.8548,.0772,.7636;-.6828,2.7083,-.495;.243,2.4303,-.3648;-1.8364,1.1607,1.675;-1.5751,1.8845,1.0829; 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 CONF116 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 46 681.7989357186 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) -0.0220848902 0.000000 1.403108 0.000000 1.385457 2.326369 0.000000 1.403612 2.300374 2.299964 0.000000 1.523542 2.347850 2.335173 2.384752 0.000000 2.092028 3.202623 2.454354 2.733383 0.990495 0.000000 2.212792 2.695509 3.299404 2.716883 1.050291 1.713375 0.000000 4.360942 3.323698 5.591893 4.533118 4.591088 5.550672 4.063444 0.000000 5.637124 6.045828 6.837261 4.908866 5.125813 5.328902 4.293123 5.446041 0.000000 3.074612 3.333258 4.197666 1.940345 3.698075 4.179910 3.464069 3.928161 3.772774 0.000000 3.434584 3.562094 4.664289 3.630367 2.492875 3.074547 1.445147 3.592067 3.413749 3.617746 0.000000 3.849365 4.143831 5.093557 3.688804 3.027490 3.438104 2.036018 4.018467 2.438961 3.327200 0.988084 0.000000 3.200884 4.501430 2.845971 3.602452 2.644082 1.710328 3.399671 7.176123 6.389396 5.232408 4.686244 4.883973 0.000000 3.724774 5.098385 3.441204 3.780242 3.277634 2.354189 3.895557 7.653384 6.227110 5.251115 5.057365 5.071292 0.962809 0.000000 3.488153 3.251222 4.808119 3.676719 2.896843 3.671385 1.962359 2.632284 3.682021 3.415691 0.974138 1.561127 5.341548 5.751523 0.000000 2.880511 4.166341 2.159034 3.360900 2.775882 2.057347 3.700771 7.130201 6.891471 5.176965 5.087774 5.347362 0.968514 1.544879 5.606697 0.000000 4.685343 5.151179 5.879219 3.996045 4.188401 4.408345 3.396073 4.919864 0.960795 3.052389 2.682391 1.716285 5.517346 5.410710 3.011460 5.980319 0.000000 4.362162 4.723638 5.592369 3.502910 4.190605 4.528705 3.494670 4.441673 1.571739 2.203947 2.931748 2.121331 5.667141 5.578276 3.001622 5.980252 0.986850 0.000000 3.562691 2.721457 4.864917 3.653371 3.762715 4.694685 3.217414 0.962150 4.737459 3.097934 2.831162 3.216757 6.303654 6.738361 1.924786 6.288657 4.117059 3.636468 0.000000 2.822704 1.794489 4.036928 3.135426 3.253982 4.216344 2.967573 1.557201 5.284955 3.069807 3.037968 3.555114 5.766975 6.270059 2.293986 5.637453 4.543476 4.050515 0.975318 0.000000 3.836671 3.901623 5.056798 2.845017 4.260578 4.800449 3.806359 3.649251 3.254020 0.969264 3.578503 3.165242 5.972642 5.986822 3.260585 6.007537 2.700213 1.744061 2.904215 3.177526 0.000000 3.728269 3.466356 5.030829 3.045348 4.135584 4.838823 3.617470 2.684596 3.631950 1.525260 3.274808 3.075351 6.196958 6.354631 2.720919 6.205731 3.069985 2.237404 1.991096 2.387312 0.970948 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:-1.2082,.7437,-.1936;-.5957,1.9214,.2607;-2.5608,.899,-.4498;-.533,.2537,-1.3224;-1.0906,-.2721,.9358;-1.6989,-1.0391,.7849;-.1236,-.5443,1.2421;2.5661,2.4987,1.1075;3.2399,-2.7175,-.3055;1.3426,.1741,-1.8131;1.2341,-.7892,1.6724;1.7045,-1.4263,1.0814;-3.0721,-1.8359,.1487;-2.98,-2.5157,-.5269;1.7149,.053,1.5801;-3.4499,-1.0624,-.295;2.4163,-2.2247,-.2607;2.4869,-1.4678,-.8899;2.076,1.7518,.7502;1.1601,2.0547,.6064;2.2913,.0999,-1.6288;2.4442,.7686,-.9417; 1.0521322 0.6174477 0.5196743 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= 2.22D-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 -783.548998055628 -783.548998056 1 7.811735983707e+02 -3.222858985577e+03 9.763595383226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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 7.5184 164.91 0.0308 0.000 46 47 0.65441 46 48 -0.23290 -783.272703282 2 Singlet-A 7.7726 159.51 0.0318 0.000 45 47 0.65033 45 48 -0.15497 45 49 -0.18595 3 Singlet-A 8.0121 154.75 0.0038 0.000 44 47 -0.22565 46 47 0.22197 46 48 0.61845 4 Singlet-A 8.0483 154.05 0.0346 0.000 42 48 0.10343 43 47 -0.12711 44 47 0.61800 44 48 -0.14395 46 48 0.22191 5 Singlet-A 8.1331 152.44 0.0684 0.000 42 47 -0.29430 43 47 0.48332 43 48 0.34223 44 47 0.11900 44 48 -0.11925 6 Singlet-A 8.2187 150.86 0.0422 0.000 42 47 0.45353 42 48 -0.38611 43 47 0.28723 43 48 -0.12334 44 47 0.12467 7 Singlet-A 8.2865 149.62 0.0062 0.000 45 47 0.19306 45 48 0.65646 8 Singlet-A 8.4913 146.01 0.0141 0.000 44 47 0.13961 44 48 0.53049 45 49 0.23333 46 49 -0.29833 9 Singlet-A 8.5152 145.60 0.0128 0.000 44 48 0.39827 45 47 -0.10522 45 48 0.16012 45 49 -0.31858 46 49 0.38981 10 Singlet-A 8.7294 142.03 0.0454 0.000 45 49 0.48933 46 49 0.46178 11 Singlet-A 8.8183 140.60 0.0087 0.000 40 47 -0.21937 41 47 0.49078 42 48 0.23235 43 47 0.28299 43 48 -0.21996 12 Singlet-A 8.9021 139.28 0.0059 0.000 40 47 -0.24707 41 47 -0.28230 42 47 0.36002 42 48 0.37601 43 47 0.12631 43 48 0.20787 13 Singlet-A 8.9565 138.43 0.0017 0.000 40 47 0.20338 41 47 0.36621 42 47 0.22886 43 47 -0.17106 43 48 0.46747 14 Singlet-A 9.0477 137.03 0.0066 0.000 40 47 0.55606 42 48 0.30756 43 47 0.16598 43 48 -0.16468 46 50 -0.10702 15 Singlet-A 9.1132 136.05 0.0009 0.000 39 47 -0.25709 40 47 0.13335 46 50 0.58609 46 52 -0.12697 16 Singlet-A 9.1879 134.94 0.0117 0.000 39 47 0.57532 41 48 -0.20426 46 50 0.27979 17 Singlet-A 9.2528 134.00 0.0040 0.000 44 49 0.68623 18 Singlet-A 9.3172 133.07 0.0005 0.000 39 47 0.21453 41 48 0.63859 19 Singlet-A 9.4005 131.89 0.0085 0.000 37 47 -0.12696 38 47 0.13868 39 47 0.10948 40 48 0.64387 42 49 -0.10275 20 Singlet-A 9.4845 130.72 0.0031 0.000 45 50 0.64192 46 51 -0.21375 PT6421.400S Mon Nov 7 21:08:49 2022 -24.66146 -24.65349 -24.65227 -19.18046 -19.16864 -19.16659 -19.14438 -19.13478 -19.12912 -6.87842 -1.21503 -1.17416 -1.16792 -1.08096 -1.05701 -1.05526 -1.03645 -1.02484 -1.01248 -0.61209 -0.60288 -0.58304 -0.57578 -0.56052 -0.54805 -0.54586 -0.53078 -0.51775 -0.50893 -0.45564 -0.44550 -0.43395 -0.43351 -0.42578 -0.41886 -0.40830 -0.40517 -0.40140 -0.38652 -0.37987 -0.37536 -0.35983 -0.35900 -0.34473 -0.33304 -0.32391 -0.01911 -0.00715 0.02385 0.03926 0.04590 0.06208 0.07922 0.08770 0.09315 0.10483 0.11703 0.13283 0.13555 0.14117 0.14194 0.15079 0.15583 0.16271 0.16882 0.17232 0.17870 0.18949 0.19486 0.20026 0.20809 0.21782 0.21951 0.22219 0.23436 0.23778 0.24537 0.24985 0.26078 0.26963 0.27755 0.28783 0.28975 0.29444 0.30693 0.31313 0.32289 0.32719 0.33686 0.33995 0.34873 0.35396 0.36978 0.38163 0.39683 0.41396 0.42726 0.44623 0.46400 0.47781 0.48229 0.49878 0.50572 0.51279 0.52298 0.53062 0.53393 0.54362 0.55064 0.55893 0.60137 0.60793 0.61689 0.63281 0.64995 0.66158 0.66538 0.75122 0.90240 0.91728 0.94283 0.94761 0.95948 0.96080 0.97528 0.98009 0.98979 1.00231 1.01312 1.02056 1.03227 1.04278 1.05307 1.06827 1.08731 1.09754 1.12788 1.14543 1.22838 1.23268 1.23867 1.26079 1.26282 1.28591 1.29857 1.31924 1.33138 1.34425 1.34521 1.35322 1.36006 1.37166 1.37755 1.38637 1.39445 1.40088 1.41497 1.43132 1.44546 1.44819 1.46757 1.49693 1.50751 1.54095 1.54855 1.56005 1.57021 1.58679 1.60551 1.62436 1.65753 1.66849 1.67579 1.70717 1.74260 1.77156 1.80814 1.81152 1.89875 1.95282 1.96016 1.97975 2.00841 2.02102 2.05969 2.06317 2.10844 2.13409 2.18090 2.21482 2.22609 2.25048 2.28971 2.29424 2.33632 2.35424 2.40191 2.40340 2.46701 2.47420 2.50517 2.59706 2.60222 2.63674 2.66541 2.72437 2.73814 2.76010 2.81848 2.86979 3.04702 3.07026 3.08855 3.09886 3.10757 3.12660 3.13062 3.15948 3.18686 3.19771 3.22398 3.25784 3.28504 3.29563 3.31051 3.32998 3.35217 3.43502 3.63128 3.66302 3.66758 3.69221 3.73124 3.76740 3.77819 3.79555 3.79796 3.81155 3.82268 3.83294 3.85304 3.87093 3.87939 3.88338 3.90168 3.91728 3.92999 3.95921 3.97244 4.07396 4.23938 4.26086 4.37415 4.64451 4.65856 4.95886 4.96144 4.97438 4.97697 5.03185 5.06204 5.32080 5.34031 5.37256 5.40548 5.44157 5.46276 5.58940 5.62080 5.63712 5.65170 5.67719 5.78289 6.29529 6.31554 6.36447 6.37475 6.42476 6.45094 6.47647 6.62999 6.65894 14.53167 49.83891 49.86026 49.87840 49.91036 49.91786 49.94965 66.82426 66.83327 66.84661 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 0.883440 -0.360771 -0.350159 -0.387481 -0.893947 0.491349 0.602613 0.320030 0.288454 0.280413 -0.686660 0.405684 -0.557697 0.279493 0.330114 0.285782 -0.685600 0.377817 -0.669883 0.291298 -0.561177 0.316887 -0.00000 2.0683 -1.1621 0.5406 2.4332 -51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591 5.4358 4.8178 -10.2536 9.1163 8.2206 7.4591 24.7793 2.7052 -3.7130 25.4207 -21.6022 -1.6474 -10.1339 6.4013 -1.5890 0.3090 -1293.9356 -614.8004 -438.6486 -24.9494 101.4833 49.4174 46.4643 24.3463 21.4206 -233.1888 -332.6138 -175.8443 77.5758 46.1652 15.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Electronic spectrum 6Agua-BF3 CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489981 RMSD=1.702e-09 PG=C01 [X(B1F3H12O6)] 0 1.4606879466 -0.0650314664 0.1431276838 0 1.6185927219 1.3017203745 -0.1321309058 0 2.664344715 -0.7211760057 0.343565287 0 0.6011978775 -0.2399654769 1.2389391767 0 0.8235284127 -0.6875723818 -1.0928537345 0 0.8979059398 -1.6749697969 -1.0684640231 0 -0.1238548718 -0.3348064134 -1.3776921032 0 -0.665437793 3.6404048402 -0.7327391756 0 -4.162433336 -0.4559691734 0.0735529426 0 -1.0117067327 0.6714023197 1.8159013329 0 -1.3775322893 0.2731917427 -1.7612041175 0 -2.1364756434 -0.0662848759 -1.2272831728 0 1.5795839943 -3.1743561215 -0.6076180337 0 1.1089686762 -3.7697814563 -0.0151729746 0 -1.3097750047 1.2199818949 -1.5422472199 0 2.3137779469 -2.8060399049 -0.0944696443 0 -3.2031829529 -0.5021283238 0.0446481931 0 -2.8547813387 0.0772185409 0.7635678574 0 -0.6827818882 2.7082517731 -0.4949965072 0 0.2429959078 2.4303372292 -0.3648287761 0 -1.8364243052 1.1607438315 1.67497932 0 -1.5750979711 1.8845416667 1.082893233 Gaussian 16 7-Nov-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:1.4607,-.065,.1431;1.6186,1.3017,-.1321;2.6643,-.7212,.3436;.6012,-.24,1.2389;.8235,-.6876,-1.0929;.8979,-1.675,-1.0685;-.1239,-.3348,-1.3777;-.6654,3.6404,-.7327;-4.1624,-.456,.0736;-1.0117,.6714,1.8159;-1.3775,.2732,-1.7612;-2.1365,-.0663,-1.2273;1.5796,-3.1744,-.6076;1.109,-3.7698,-.0152;-1.3098,1.22,-1.5422;2.3138,-2.806,-.0945;-3.2032,-.5021,.0446;-2.8548,.0772,.7636;-.6828,2.7083,-.495;.243,2.4303,-.3648;-1.8364,1.1607,1.675;-1.5751,1.8845,1.0829; 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 CONF116 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 46 681.7989357186 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) -0.0220848902 0.000000 1.403108 0.000000 1.385457 2.326369 0.000000 1.403612 2.300374 2.299964 0.000000 1.523542 2.347850 2.335173 2.384752 0.000000 2.092028 3.202623 2.454354 2.733383 0.990495 0.000000 2.212792 2.695509 3.299404 2.716883 1.050291 1.713375 0.000000 4.360942 3.323698 5.591893 4.533118 4.591088 5.550672 4.063444 0.000000 5.637124 6.045828 6.837261 4.908866 5.125813 5.328902 4.293123 5.446041 0.000000 3.074612 3.333258 4.197666 1.940345 3.698075 4.179910 3.464069 3.928161 3.772774 0.000000 3.434584 3.562094 4.664289 3.630367 2.492875 3.074547 1.445147 3.592067 3.413749 3.617746 0.000000 3.849365 4.143831 5.093557 3.688804 3.027490 3.438104 2.036018 4.018467 2.438961 3.327200 0.988084 0.000000 3.200884 4.501430 2.845971 3.602452 2.644082 1.710328 3.399671 7.176123 6.389396 5.232408 4.686244 4.883973 0.000000 3.724774 5.098385 3.441204 3.780242 3.277634 2.354189 3.895557 7.653384 6.227110 5.251115 5.057365 5.071292 0.962809 0.000000 3.488153 3.251222 4.808119 3.676719 2.896843 3.671385 1.962359 2.632284 3.682021 3.415691 0.974138 1.561127 5.341548 5.751523 0.000000 2.880511 4.166341 2.159034 3.360900 2.775882 2.057347 3.700771 7.130201 6.891471 5.176965 5.087774 5.347362 0.968514 1.544879 5.606697 0.000000 4.685343 5.151179 5.879219 3.996045 4.188401 4.408345 3.396073 4.919864 0.960795 3.052389 2.682391 1.716285 5.517346 5.410710 3.011460 5.980319 0.000000 4.362162 4.723638 5.592369 3.502910 4.190605 4.528705 3.494670 4.441673 1.571739 2.203947 2.931748 2.121331 5.667141 5.578276 3.001622 5.980252 0.986850 0.000000 3.562691 2.721457 4.864917 3.653371 3.762715 4.694685 3.217414 0.962150 4.737459 3.097934 2.831162 3.216757 6.303654 6.738361 1.924786 6.288657 4.117059 3.636468 0.000000 2.822704 1.794489 4.036928 3.135426 3.253982 4.216344 2.967573 1.557201 5.284955 3.069807 3.037968 3.555114 5.766975 6.270059 2.293986 5.637453 4.543476 4.050515 0.975318 0.000000 3.836671 3.901623 5.056798 2.845017 4.260578 4.800449 3.806359 3.649251 3.254020 0.969264 3.578503 3.165242 5.972642 5.986822 3.260585 6.007537 2.700213 1.744061 2.904215 3.177526 0.000000 3.728269 3.466356 5.030829 3.045348 4.135584 4.838823 3.617470 2.684596 3.631950 1.525260 3.274808 3.075351 6.196958 6.354631 2.720919 6.205731 3.069985 2.237404 1.991096 2.387312 0.970948 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:-1.2082,.7437,-.1936;-.5957,1.9214,.2607;-2.5608,.899,-.4498;-.533,.2537,-1.3224;-1.0906,-.2721,.9358;-1.6989,-1.0391,.7849;-.1236,-.5443,1.2421;2.5661,2.4987,1.1075;3.2399,-2.7175,-.3055;1.3426,.1741,-1.8131;1.2341,-.7892,1.6724;1.7045,-1.4263,1.0814;-3.0721,-1.8359,.1487;-2.98,-2.5157,-.5269;1.7149,.053,1.5801;-3.4499,-1.0624,-.295;2.4163,-2.2247,-.2607;2.4869,-1.4678,-.8899;2.076,1.7518,.7502;1.1601,2.0547,.6064;2.2913,.0999,-1.6288;2.4442,.7686,-.9417; 1.0521322 0.6174477 0.5196743 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= 4.88D-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 -783.553793470219 -783.591105936722 -0.037312466502 -783.591303591327 -0.000197654605 -783.591579254906 -0.000275663579 -783.591596438518 -0.000017183612 -783.591597624235 -0.000001185717 -783.591597711755 -0.000000087520 -783.591597724459 -0.000000012704 -783.591597724535 -0.000000000076 -783.591597724627 -0.000000000092 -783.591597725 10 7.810494077258e+02 -3.223060162981e+03 9.766423067024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302381858 LenY= 3302069936 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. PT3313.500S Mon Nov 7 21:15:45 2022 -24.65856 -24.64995 -24.64978 -19.17725 -19.16757 -19.16376 -19.14319 -19.13368 -19.12779 -6.86673 -1.21001 -1.16993 -1.16344 -1.07739 -1.05403 -1.05177 -1.03381 -1.02221 -1.00986 -0.60845 -0.59831 -0.57910 -0.57305 -0.55793 -0.54454 -0.54320 -0.52725 -0.51365 -0.50519 -0.45411 -0.44392 -0.43295 -0.43114 -0.42354 -0.41743 -0.40700 -0.40358 -0.39988 -0.38552 -0.37824 -0.37405 -0.35863 -0.35762 -0.34392 -0.33246 -0.32324 -0.01875 -0.00698 0.02306 0.03823 0.04500 0.06116 0.07786 0.08719 0.09210 0.10296 0.11601 0.12925 0.13419 0.13925 0.14108 0.14810 0.15388 0.16006 0.16472 0.17041 0.17590 0.18664 0.19229 0.19830 0.20529 0.21319 0.21534 0.21698 0.23218 0.23471 0.23879 0.24538 0.25439 0.26003 0.27070 0.27550 0.28357 0.28648 0.29422 0.30522 0.31496 0.31664 0.32387 0.32952 0.33627 0.34644 0.36195 0.36841 0.38624 0.39110 0.40902 0.41364 0.42323 0.43211 0.45142 0.46138 0.46572 0.48245 0.48335 0.48782 0.49158 0.50779 0.51483 0.52764 0.53331 0.53943 0.54671 0.56485 0.57629 0.59718 0.60127 0.60542 0.63063 0.63977 0.64496 0.65252 0.66847 0.67888 0.68926 0.69141 0.70621 0.71366 0.73093 0.75188 0.75978 0.77491 0.78417 0.80367 0.81378 0.82189 0.82631 0.83045 0.85298 0.86726 0.86915 0.88157 0.91223 0.91314 0.91884 0.92737 0.93549 0.95563 0.96475 0.97254 0.98731 0.99365 0.99641 1.00518 1.00980 1.02132 1.03581 1.04500 1.05261 1.06439 1.07620 1.08558 1.09646 1.10682 1.11216 1.12415 1.12678 1.14419 1.14649 1.15291 1.16963 1.18599 1.20310 1.20788 1.21188 1.22231 1.24243 1.25442 1.25846 1.26842 1.27571 1.28724 1.29972 1.30288 1.31326 1.32287 1.32633 1.33131 1.35409 1.36656 1.37439 1.37851 1.40330 1.41211 1.41434 1.42984 1.43729 1.44270 1.46271 1.48243 1.48421 1.49191 1.50103 1.52437 1.52653 1.53711 1.55469 1.56347 1.57940 1.59205 1.60029 1.61179 1.62146 1.62710 1.65067 1.67240 1.69219 1.71511 1.71843 1.73595 1.76620 1.77559 1.79931 1.81529 1.84688 1.86507 1.87954 1.91738 1.93818 1.96586 1.98059 2.01662 2.04514 2.06679 2.08083 2.10610 2.15746 2.18825 2.21573 2.24276 2.25018 2.29277 2.32347 2.36354 2.38175 2.51343 2.57889 2.58237 2.60584 2.65568 2.68912 2.71414 2.72511 2.74918 2.76224 2.77940 2.80102 2.82320 2.83973 2.85788 2.91630 2.97974 2.98327 3.02698 3.09973 3.12516 3.14645 3.16077 3.18608 3.19652 3.22275 3.25516 3.28225 3.28908 3.30922 3.31939 3.32619 3.34545 3.34907 3.37413 3.38212 3.40303 3.41977 3.42401 3.44577 3.44779 3.46579 3.47667 3.48885 3.51163 3.51815 3.53767 3.55314 3.57238 3.61689 3.65719 3.68264 3.77704 3.79371 3.80407 3.88446 3.89849 3.97616 3.99659 4.00493 4.05063 4.05479 4.09016 4.11986 4.13733 4.14788 4.15982 4.20653 4.21347 4.22958 4.26661 4.30961 4.33275 4.36024 4.38312 4.46785 4.55317 4.60817 4.62379 4.64563 4.66275 4.66742 4.68491 4.68648 4.69403 4.70971 4.72254 4.73435 4.75699 4.76336 4.77193 4.78657 4.80539 4.82020 4.83158 4.85400 4.87907 4.92608 4.94575 4.94963 4.96147 4.99373 5.02180 5.03731 5.04903 5.06304 5.06980 5.08037 5.10635 5.12212 5.13194 5.14441 5.15642 5.18674 5.19097 5.21393 5.22899 5.24574 5.25551 5.26162 5.27187 5.29053 5.29971 5.31802 5.32471 5.35238 5.37242 5.38221 5.39450 5.40698 5.43789 5.45419 5.46403 5.47817 5.48918 5.50168 5.54111 5.54645 5.55884 5.58488 5.60387 5.60450 5.61737 5.63579 5.68434 5.72058 5.72430 5.73413 5.74599 5.75287 5.77647 5.78552 5.80351 5.85741 5.90980 6.08593 6.41935 6.43442 6.49128 6.52437 6.54884 6.57094 6.64126 6.64369 6.64423 6.65527 6.66484 6.70125 6.73107 6.74588 6.75799 6.80993 6.87152 6.89590 6.92001 6.93874 6.94529 6.96723 6.97743 6.99401 7.00168 7.01286 7.03666 7.04622 7.06746 7.08186 7.12640 7.14986 7.18054 7.23453 7.33149 7.35451 7.43469 7.45497 7.47962 7.64631 8.02291 8.04104 14.32632 14.33382 14.34466 14.36167 14.37370 14.38799 14.39863 14.41060 14.41508 14.42389 14.43381 14.44613 14.45730 14.45940 14.46508 14.46715 14.47260 14.58942 14.64481 14.65711 14.65874 14.67811 14.68755 14.78826 14.93213 15.03634 15.03976 15.04789 15.05300 15.09547 16.01342 19.33932 19.34072 19.35899 19.36605 19.38997 19.39253 19.40500 19.41325 19.44671 19.45879 19.50898 19.58341 19.59772 19.62037 19.64525 49.97040 49.99378 49.99757 50.03901 50.05438 50.09539 66.98570 67.06716 67.07998 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 1.212909 -0.387494 -0.476218 -0.431100 -1.068697 0.465397 0.709393 0.277754 0.236051 0.298309 -0.720166 0.423091 -0.538151 0.231366 0.295405 0.303746 -0.684585 0.425131 -0.611631 0.333602 -0.587158 0.293046 -0.00000 1.9711 -1.2625 0.6346 2.4252 -51.3006 -51.8030 -66.4242 8.8806 7.6548 7.0134 5.2087 4.7062 -9.9149 8.8806 7.6548 7.0134 24.1342 1.2729 -3.5140 24.0977 -20.8083 -1.0195 -9.5801 5.9014 -1.0696 0.7699 -1291.8040 -611.7508 -433.2488 -22.0547 94.2562 47.0371 44.1667 22.6031 19.7990 -233.3535 -328.9633 -175.6284 73.4613 44.6313 15.4072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Single Point 6Agua-BF3 CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5915977 RMSD=3.088e-09 Dipole=-0.9147,0.0545499,-0.2660372 Quadrupole=-2.4391751,11.3869086,-8.9477335,-2.7342154,1.5934989,-5.1096435 PG=C01 [X(B1F3H12O6)] 0 1.4606879466 -0.0650314664 0.1431276838 0 1.6185927219 1.3017203745 -0.1321309058 0 2.664344715 -0.7211760057 0.343565287 0 0.6011978775 -0.2399654769 1.2389391767 0 0.8235284127 -0.6875723818 -1.0928537345 0 0.8979059398 -1.6749697969 -1.0684640231 0 -0.1238548718 -0.3348064134 -1.3776921032 0 -0.665437793 3.6404048402 -0.7327391756 0 -4.162433336 -0.4559691734 0.0735529426 0 -1.0117067327 0.6714023197 1.8159013329 0 -1.3775322893 0.2731917427 -1.7612041175 0 -2.1364756434 -0.0662848759 -1.2272831728 0 1.5795839943 -3.1743561215 -0.6076180337 0 1.1089686762 -3.7697814563 -0.0151729746 0 -1.3097750047 1.2199818949 -1.5422472199 0 2.3137779469 -2.8060399049 -0.0944696443 0 -3.2031829529 -0.5021283238 0.0446481931 0 -2.8547813387 0.0772185409 0.7635678574 0 -0.6827818882 2.7082517731 -0.4949965072 0 0.2429959078 2.4303372292 -0.3648287761 0 -1.8364243052 1.1607438315 1.67497932 0 -1.5750979711 1.8845416667 1.082893233