Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF4 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214699/Gau-23155.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214699/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 3Agua-BF3/ CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.3718 1.3839 1.3599 1.5938 1.0408 0.9636 1.4572 0.9633 0.9603 0.9929 1.6882 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 10 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 11 13 13 111.4963 114.8194 104.6792 113.3059 106.5463 105.0212 114.5979 113.0358 111.1472 114.2985 103.7909 106.121 103.3172 103.1515 105.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 5 9 5 9 6 11 6 11 9 12 9 12 3 1 3 1 -1 -1 -2 -2 174.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.1284 186.0652 177.5977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 6 6 10 10 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 77.0879 -154.1704 -41.1409 87.6008 -161.6088 -32.8671 89.7347 -24.0227 -39.9566 -153.714 58.8317 -47.2143 -58.9935 -165.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 197 A 190 A 300 197 360.7179085090 13 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= 190 RedAO= T EigKep= 2.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 26 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00154 0.00687 0.01500 0.01743 0.02452 0.02851 0.03274 0.03812 0.05143 0.05979 0.06934 0.08737 0.10340 0.11342 0.12684 0.14282 0.15590 0.15821 0.20611 0.24456 0.25374 0.33125 0.39013 0.44085 0.48838 0.48976 0.53576 0.54740 0.55004 0.55122 0.56077 0.92195 -1.09906952e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.58712 2.65474 2.57826 3.03283 1.93657 1.82317 2.88077 1.83714 1.81731 1.87543 3.20318 1.82033 1.94233 2.03653 1.82949 1.96966 1.84273 1.82173 1.99546 1.94701 1.93354 2.16293 1.85536 1.87763 1.75852 1.83539 2.00903 3.03838 2.88275 3.26958 3.09518 1.19477 -2.87744 -0.85814 1.35284 -2.93838 -0.72741 2.19197 0.02227 -0.02288 -2.19259 0.38622 -1.52833 -1.90884 2.45980 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00019 -0.00011 0.00062 -0.00022 -0.00000 0.00085 -0.00004 -0.00003 -0.00011 0.00035 0.00000 0.00008 0.00004 -0.00005 0.00010 -0.00003 -0.00018 -0.00006 -0.00036 0.00008 -0.00067 0.00015 0.00022 0.00054 0.00000 0.00045 -0.00001 -0.00049 -0.00037 -0.00025 0.00024 -0.00001 0.00019 -0.00005 0.00017 -0.00008 -0.00053 -0.00042 0.00006 0.00017 -0.00013 -0.00049 0.00068 0.00033 0.00004 0.00008 0.00006 -0.00046 0.00007 0.00001 -0.00019 0.00001 -0.00000 0.00003 -0.00017 -0.00001 -0.00005 -0.00006 0.00016 -0.00005 0.00006 -0.00002 0.00032 -0.00017 0.00012 -0.00019 -0.00005 -0.00010 -0.00027 0.00002 -0.00009 -0.00000 0.00012 0.00003 0.00022 -0.00006 0.00023 -0.00009 0.00020 -0.00006 0.00023 -0.00046 -0.00009 -0.00061 -0.00024 0.00080 0.00094 0.00107 0.00121 0.00002 -0.00011 -0.00005 0.00016 -0.00015 0.00000 0.00066 -0.00003 -0.00003 -0.00007 0.00019 -0.00000 0.00002 -0.00002 0.00010 0.00006 0.00003 -0.00019 0.00027 -0.00053 0.00020 -0.00086 0.00010 0.00012 0.00027 0.00003 0.00036 -0.00001 -0.00036 -0.00034 -0.00002 0.00018 0.00023 0.00010 0.00015 0.00011 0.00016 -0.00099 -0.00051 -0.00056 -0.00008 0.00067 0.00045 0.00175 0.00153 2.58714 2.65464 2.57821 3.03298 1.93643 1.82318 2.88143 1.83711 1.81727 1.87535 3.20337 1.82033 1.94235 2.03650 1.82959 1.96972 1.84275 1.82153 1.99573 1.94648 1.93374 2.16207 1.85546 1.87775 1.75879 1.83542 2.00939 3.03837 2.88239 3.26923 3.09516 1.19496 -2.87721 -0.85803 1.35298 -2.93827 -0.72725 2.19098 0.02176 -0.02344 -2.19266 0.38689 -1.52788 -1.90709 2.46133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000021 0.001639 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.495110e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.369 1.4048 1.3644 1.6049 1.0248 0.9648 1.5244 0.9722 0.9617 0.9924 1.6951 0.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 10 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 11 13 13 111.2872 116.6844 104.8221 112.8532 105.5804 104.3772 114.3316 111.5555 110.7836 123.9268 106.3043 107.5801 100.7555 105.1601 115.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 5 9 5 6 11 6 9 12 9 3 1 3 -1 -1 -2 174.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.1693 187.3329 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 4 4 1 1 7 7 6 6 10 1 1 1 1 1 1 5 5 5 5 9 9 9 5 5 5 5 5 5 9 9 9 9 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 68.4555 -164.865 -49.1676 77.512 -168.3568 -41.6773 125.5907 1.2758 -1.311 -125.6259 22.1285 -87.5669 -109.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0119422134 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; 0.000000 1.371780 0.000000 1.383945 2.277814 0.000000 1.359851 2.301526 2.292085 0.000000 1.593776 2.351585 2.389926 2.347922 0.000000 2.237002 2.781004 2.574182 3.262044 1.040755 0.000000 2.161153 3.168743 2.835655 2.439773 0.963609 1.653881 0.000000 3.077733 2.880211 2.380704 4.345102 3.653572 3.232515 4.435496 0.000000 3.395270 3.675753 3.298114 4.582996 2.492247 1.457234 3.032307 2.979818 0.000000 3.870466 4.359921 3.480058 4.991013 3.035045 2.048785 3.373969 3.243716 0.960348 0.000000 3.309841 3.324276 3.080594 4.625189 2.846004 1.949136 3.571735 2.127725 0.992874 1.561275 0.000000 3.464840 3.044356 3.063417 4.803324 3.736547 3.169653 4.593229 0.963286 2.664801 3.090207 1.688227 0.000000 3.210823 2.442676 3.161797 4.502197 3.595911 3.220153 4.529176 1.509093 3.033391 3.665542 2.149201 0.962977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0592,-.1374,.0234;.6702,-1.0082,-.9625;.4583,-.4395,1.2329;2.4024,.0501,.122;.4773,1.2746,-.4323;-.5433,1.3959,-.2686;.9768,2.0197,-.0802;-1.6169,-1.4881,.7211;-1.9841,1.3661,-.0524;-2.2613,1.6898,.8082;-2.2057,.3984,-.0674;-2.2085,-1.2889,-.0126;-1.7016,-1.5642,-.7837; 2.9556911 1.4582215 1.2201169 -24.65345 -24.65091 -24.64698 -19.20505 -19.17674 -19.16743 -6.87389 -1.21523 -1.17005 -1.16923 -1.10158 -1.07062 -1.05390 -0.62828 -0.60160 -0.58743 -0.57171 -0.53994 -0.51750 -0.50966 -0.46733 -0.44570 -0.43585 -0.41948 -0.41652 -0.40326 -0.39395 -0.38355 -0.37577 -0.37256 -0.35755 -0.03190 0.00108 0.02289 0.04025 0.05878 0.08549 0.10268 0.10656 0.11466 0.12149 0.14101 0.14974 0.15825 0.16506 0.18538 0.18886 0.21580 0.21829 0.23454 0.23972 0.24523 0.25952 0.26588 0.27494 0.28217 0.28436 0.29706 0.31407 0.32298 0.34790 0.35234 0.36250 0.38037 0.38819 0.42103 0.44724 0.45729 0.47375 0.48229 0.49636 0.50768 0.52142 0.52899 0.54925 0.55761 0.59392 0.60890 0.73721 0.87346 0.88896 0.91380 0.93239 0.95727 0.97224 0.98107 1.02398 1.03473 1.07400 1.10917 1.20890 1.23660 1.25445 1.27945 1.29128 1.30707 1.33676 1.34941 1.36370 1.36597 1.37826 1.39691 1.40877 1.42822 1.43428 1.45288 1.45593 1.48839 1.50239 1.52930 1.58427 1.63068 1.65315 1.67875 1.74330 1.79229 1.88413 1.93148 1.96003 1.97168 1.98793 2.03905 2.07056 2.09695 2.19916 2.26360 2.30902 2.35463 2.35588 2.55290 2.57758 2.59914 2.61140 2.70912 2.77248 3.07289 3.08717 3.11467 3.15056 3.18505 3.23847 3.27197 3.29981 3.36719 3.58687 3.67307 3.70484 3.76778 3.79158 3.79496 3.79849 3.81812 3.82899 3.84283 3.87327 3.88137 3.88820 3.97531 3.99130 4.08229 4.27521 4.28726 4.37632 4.62488 4.64072 4.93969 4.97590 5.02438 5.27812 5.36507 5.42930 5.56149 5.60896 5.72608 6.28843 6.29023 6.32070 6.34978 6.39133 6.41622 6.42702 6.58222 6.61131 14.54719 49.83083 49.86577 49.90446 66.81651 66.82607 66.83584 1-A. -2.8147 2.9890 1.2129 4.2811 -47.2318 -33.0983 -41.6946 1.7004 -2.9641 3.2211 -6.5569 7.5766 -1.0197 1.7004 -2.9641 3.2211 -0.8271 11.2666 0.9127 6.0052 10.7260 7.6323 -7.4778 -0.9159 7.5659 -7.8425 -712.9500 -245.6553 -124.8825 -32.0947 -22.1255 9.9998 13.3057 -3.1980 6.2102 -152.4493 -112.5316 -62.4917 18.4622 -9.1104 2.5484 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9674,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; 0.000000 1.369047 0.000000 1.404830 2.290045 0.000000 1.364359 2.326671 2.307335 0.000000 1.604902 2.360966 2.400083 2.350445 0.000000 2.231857 2.714358 2.613834 3.260912 1.024791 0.000000 2.155057 3.191203 2.751604 2.462073 0.964781 1.637882 0.000000 2.738050 2.739381 1.891031 3.972687 3.375865 3.025717 4.003423 0.000000 3.427363 3.571517 3.397329 4.639283 2.541566 1.524439 3.083321 2.922042 0.000000 4.194135 4.484237 3.981916 5.344181 3.214537 2.210249 3.539630 3.480082 0.961677 0.000000 3.343863 3.329063 3.066688 4.665849 2.929468 2.039191 3.577112 2.105559 0.992434 1.576794 0.000000 3.442595 3.215631 2.786659 4.757482 3.798380 3.225557 4.495509 0.972175 2.665886 3.169049 1.695052 0.000000 3.658799 3.064536 3.247918 4.953298 4.171931 3.688289 4.981581 1.537153 3.203903 3.835162 2.277462 0.963279 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0737,-.1367,-.0295;.7007,-.6859,-1.2268;.4014,-.7464,1.0428;2.4133,-.0029,.1923;.5257,1.3708,-.0808;-.4957,1.4499,-.0543;.9292,1.9181,.6036;-1.2861,-1.4153,.5124;-2.0156,1.3453,-.1082;-2.6069,1.8043,.4956;-2.2302,.3776,-.06;-2.1607,-1.3083,.1018;-2.1113,-1.7968,-.727; 2.9325915 1.4461951 1.2081950 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 3.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 -1.10738472e+00 1.17597880e+00 4.77186730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 -0.001503111 -0.001154213 0.001039903 0.003258330 0.005242804 0.005699729 0.005032574 0.003463627 -0.005680832 -0.004410302 -0.005967125 -0.000402810 -0.001999176 0.002005727 -0.000589884 -0.000728563 -0.003159497 0.000704581 -0.000034115 -0.001420980 0.000224714 0.001086502 -0.004157403 -0.001832737 -0.000829924 0.001687760 0.000905704 0.000314121 0.001384784 -0.002930190 0.001329988 0.001025574 -0.000370033 -0.001218222 0.002425650 -0.000897627 -0.000298103 -0.001376708 0.004129482 0.005967125 0.002719719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.106456589673 -554.106457912664 -0.000001322992 -554.106457913719 -0.000000001055 -554.106457930511 -0.000000016792 -554.106457931132 -0.000000000621 -554.106457931160 -0.000000000028 -554.106457931159 0.000000000001 -554.106457931 7 5.524758375683e+02 -2.035081727036e+03 5.692733603294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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) PT7032.600S Fri Sep 30 08:08:14 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.833748 -0.359638 -0.349680 -0.305980 -0.738406 0.544345 0.326741 0.272298 -0.674330 0.277738 0.421085 -0.517973 0.270053 -0.00000 -24.66127 -24.65227 -24.65162 -19.21153 -19.16802 -19.15684 -6.88129 -1.21700 -1.17375 -1.17211 -1.10473 -1.05990 -1.04186 -0.63097 -0.60335 -0.58229 -0.56709 -0.54032 -0.51839 -0.51127 -0.46336 -0.44626 -0.43203 -0.41748 -0.41550 -0.40337 -0.39599 -0.38826 -0.38012 -0.36553 -0.35073 -0.02882 0.00340 0.02456 0.04505 0.05484 0.08373 0.10182 0.11109 0.12058 0.12699 0.13687 0.15405 0.16957 0.18155 0.18486 0.19767 0.20858 0.21708 0.22959 0.23258 0.24839 0.26105 0.26462 0.27227 0.27583 0.29345 0.30275 0.31390 0.32099 0.33519 0.34287 0.36237 0.36858 0.38146 0.40120 0.44651 0.45677 0.47622 0.48615 0.49596 0.51637 0.52174 0.53689 0.54411 0.55324 0.58869 0.60336 0.73696 0.87586 0.89652 0.92025 0.93489 0.95859 0.97322 0.99123 1.04141 1.04890 1.05923 1.09983 1.21683 1.22049 1.24771 1.25525 1.28343 1.29407 1.32262 1.34564 1.36223 1.36972 1.38038 1.39144 1.40654 1.42326 1.42973 1.44732 1.45807 1.48577 1.48853 1.54030 1.55935 1.62775 1.65335 1.71300 1.73750 1.77270 1.87716 1.91068 1.95269 1.98546 1.99925 2.02513 2.06909 2.15321 2.23172 2.23785 2.30497 2.32126 2.37747 2.45938 2.55358 2.58492 2.64707 2.68760 2.75925 3.05935 3.09694 3.11134 3.17465 3.18765 3.24876 3.25690 3.29069 3.35109 3.62780 3.66389 3.69976 3.76517 3.77991 3.79088 3.80510 3.81394 3.83162 3.85344 3.86748 3.87125 3.88791 3.96360 3.98869 4.06416 4.25352 4.27653 4.36813 4.61735 4.63533 4.93040 4.96925 5.01426 5.27451 5.35029 5.40150 5.59033 5.61930 5.68343 6.28395 6.29121 6.32167 6.34630 6.38374 6.42727 6.45550 6.58082 6.61755 14.52453 49.82621 49.85881 49.89914 66.81007 66.81558 66.83119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.799791 -0.319641 -0.361606 -0.298375 -0.682141 0.526117 0.316941 0.297715 -0.681912 0.284732 0.416800 -0.565822 0.267401 -0.00000 -1.29130114e+00 1.10550094e+00 5.38373610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2822 2.8099 1.3684 4.5322 -43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457 -3.7077 7.0992 -3.3916 0.5222 0.7743 6.9457 -18.9591 6.6101 1.6384 -3.0399 12.6215 0.8461 -2.4248 1.2689 5.9818 -9.4707 -658.2214 -246.3820 -125.0123 -41.9481 -5.7130 1.5094 30.4544 2.8519 5.8282 -129.2676 -121.0120 -63.7304 33.8800 5.3174 6.7778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1064579 2.626E-9 1.954E-5 0.8547746,-2.9106093,2.0558347,0.4272765,6.4001191,-0.4444489 C01 [X(B1F3H6O3)] -0.3786854 1.2539917 -1.2097683 -0.000020296 -0.000000230 -0.000031571 0.000002155 -0.000012150 0.000006071 -0.000011015 -0.000010156 0.000008678 -0.000000169 0.000017489 0.000002069 0.000010474 0.000044433 -0.000003825 -0.000027308 -0.000039934 0.000017802 0.000016056 -0.000028430 0.000006605 0.000003729 0.000013615 -0.000003067 0.000055107 0.000040425 -0.000020816 -0.000016293 -0.000018957 0.000009193 -0.000010542 0.000003977 0.000014449 0.000006078 -0.000016563 0.000000904 -0.000007976 0.000006482 -0.000006492 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9673,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF4 gas EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9674,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; Optimization 3Agua-BF3/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.369 1.4048 1.3644 1.6049 1.0248 0.9648 1.5244 0.9722 0.9617 0.9924 1.6951 0.9633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 6 6 10 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 11 13 13 111.2872 116.6844 104.8221 112.8532 105.5804 104.3772 114.3316 111.5555 110.7836 123.9268 106.3043 107.5801 100.7555 105.1601 115.1088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 5 9 5 9 6 11 6 11 9 12 9 12 3 1 3 1 -1 -1 -2 -2 174.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.1693 187.3329 177.341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 6 6 10 10 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 68.4555 -164.865 -49.1676 77.512 -168.3568 -41.6773 125.5907 1.2758 -1.311 -125.6259 22.1285 -87.5669 -109.3687 140.9359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00146 0.00382 0.00935 0.01011 0.01653 0.01856 0.02134 0.02814 0.03209 0.03906 0.04484 0.04817 0.06348 0.08266 0.08559 0.08687 0.10225 0.10990 0.12452 0.18560 0.19727 0.29539 0.33860 0.34942 0.36478 0.43187 0.44023 0.49473 0.53034 0.53659 0.54152 0.93982 Angle between quadratic step and forces= 79.43 degrees. 1 2 3 0.00119931 0.00000109 0.00000000 0.00000074 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.58712 2.65474 2.57826 3.03283 1.93657 1.82317 2.88077 1.83714 1.81731 1.87543 3.20318 1.82033 1.94233 2.03653 1.82949 1.96966 1.84273 1.82173 1.99546 1.94701 1.93354 2.16293 1.85536 1.87763 1.75852 1.83539 2.00903 3.03838 2.88275 3.26958 3.09518 1.19477 -2.87744 -0.85814 1.35284 -2.93838 -0.72741 2.19197 0.02227 -0.02288 -2.19259 0.38622 -1.52833 -1.90884 2.45980 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00003 -0.00003 -0.00023 0.00002 0.00104 -0.00004 -0.00003 -0.00006 0.00012 -0.00001 0.00004 -0.00008 0.00022 0.00003 0.00004 -0.00023 0.00027 -0.00070 0.00013 -0.00093 0.00000 0.00011 0.00014 0.00008 -0.00029 -0.00001 -0.00024 -0.00025 0.00006 0.00152 0.00132 0.00137 0.00117 0.00142 0.00122 -0.00234 -0.00166 -0.00167 -0.00099 0.00099 0.00094 0.00222 0.00217 -0.00002 -0.00010 0.00003 -0.00003 -0.00023 0.00002 0.00104 -0.00004 -0.00003 -0.00006 0.00012 -0.00001 0.00004 -0.00008 0.00022 0.00003 0.00004 -0.00023 0.00027 -0.00070 0.00013 -0.00093 0.00000 0.00011 0.00014 0.00008 -0.00029 -0.00001 -0.00024 -0.00025 0.00006 0.00152 0.00132 0.00137 0.00117 0.00142 0.00122 -0.00234 -0.00166 -0.00167 -0.00099 0.00099 0.00094 0.00222 0.00217 2.58711 2.65464 2.57829 3.03279 1.93634 1.82319 2.88181 1.83710 1.81727 1.87537 3.20330 1.82032 1.94236 2.03645 1.82971 1.96969 1.84276 1.82149 1.99573 1.94631 1.93367 2.16201 1.85536 1.87774 1.75865 1.83547 2.00873 3.03837 2.88251 3.26932 3.09524 1.19630 -2.87611 -0.85677 1.35401 -2.93696 -0.72618 2.18963 0.02060 -0.02455 -2.19358 0.38720 -1.52739 -1.90662 2.46197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000021 0.003353 0.001199 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.735849e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 359.2377768042 13 13 13 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) -0.0117055973 0.000000 1.369047 0.000000 1.404830 2.290045 0.000000 1.364359 2.326671 2.307335 0.000000 1.604902 2.360966 2.400083 2.350445 0.000000 2.231857 2.714358 2.613834 3.260912 1.024791 0.000000 2.155057 3.191203 2.751604 2.462073 0.964781 1.637882 0.000000 2.738050 2.739381 1.891031 3.972687 3.375865 3.025717 4.003423 0.000000 3.427363 3.571517 3.397329 4.639283 2.541566 1.524439 3.083321 2.922042 0.000000 4.194135 4.484237 3.981916 5.344181 3.214537 2.210249 3.539630 3.480082 0.961677 0.000000 3.343863 3.329063 3.066688 4.665849 2.929468 2.039191 3.577112 2.105559 0.992434 1.576794 0.000000 3.442595 3.215631 2.786659 4.757482 3.798380 3.225557 4.495509 0.972175 2.665886 3.169049 1.695052 0.000000 3.658799 3.064536 3.247918 4.953298 4.171931 3.688289 4.981581 1.537153 3.203903 3.835162 2.277462 0.963279 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0737,-.1367,-.0295;.7007,-.6859,-1.2268;.4014,-.7464,1.0428;2.4133,-.0029,.1923;.5257,1.3708,-.0808;-.4957,1.4499,-.0543;.9292,1.9181,.6036;-1.2861,-1.4153,.5124;-2.0156,1.3453,-.1082;-2.6069,1.8043,.4956;-2.2302,.3776,-.06;-2.1607,-1.3083,.1018;-2.1113,-1.7968,-.727; 2.9325915 1.4461951 1.2081950 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= 190 RedAO= T EigKep= 3.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106457931160 -554.106457931 1 5.524758352452e+02 -2.035081723191e+03 5.692733588082e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.84D+01 9.46D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.97D+00 2.08D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.54D-02 1.81D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 1.04D-04 1.32D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 2.04D-07 5.66D-05. 29 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 1.85D-10 1.39D-06. 4 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.56D-13 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 228 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.848 0.443 40.241 0.678 1.661 34.627 49.370 0.630 46.297 1.077 2.859 44.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1634.700S Fri Sep 30 08:11:41 2022 -24.66127 -24.65227 -24.65162 -19.21153 -19.16802 -19.15684 -6.88129 -1.21700 -1.17375 -1.17211 -1.10473 -1.05990 -1.04186 -0.63097 -0.60335 -0.58229 -0.56709 -0.54032 -0.51839 -0.51127 -0.46336 -0.44626 -0.43203 -0.41748 -0.41550 -0.40337 -0.39599 -0.38826 -0.38012 -0.36553 -0.35073 -0.02882 0.00340 0.02456 0.04505 0.05484 0.08373 0.10182 0.11109 0.12058 0.12699 0.13687 0.15405 0.16957 0.18155 0.18486 0.19767 0.20858 0.21708 0.22959 0.23258 0.24839 0.26105 0.26462 0.27227 0.27583 0.29345 0.30275 0.31390 0.32099 0.33519 0.34287 0.36237 0.36858 0.38146 0.40120 0.44651 0.45677 0.47622 0.48615 0.49596 0.51637 0.52174 0.53689 0.54411 0.55324 0.58869 0.60336 0.73696 0.87586 0.89652 0.92025 0.93489 0.95859 0.97322 0.99123 1.04141 1.04890 1.05923 1.09983 1.21683 1.22049 1.24771 1.25525 1.28343 1.29407 1.32262 1.34564 1.36223 1.36972 1.38038 1.39144 1.40654 1.42326 1.42973 1.44732 1.45807 1.48577 1.48853 1.54030 1.55935 1.62775 1.65335 1.71300 1.73750 1.77270 1.87716 1.91068 1.95269 1.98546 1.99925 2.02513 2.06909 2.15321 2.23172 2.23785 2.30497 2.32126 2.37747 2.45938 2.55358 2.58492 2.64707 2.68760 2.75925 3.05935 3.09694 3.11134 3.17465 3.18765 3.24876 3.25690 3.29069 3.35109 3.62780 3.66389 3.69976 3.76517 3.77991 3.79088 3.80510 3.81394 3.83162 3.85344 3.86748 3.87125 3.88791 3.96360 3.98869 4.06416 4.25352 4.27653 4.36813 4.61735 4.63533 4.93040 4.96925 5.01426 5.27451 5.35029 5.40150 5.59033 5.61930 5.68343 6.28395 6.29121 6.32167 6.34630 6.38374 6.42727 6.45550 6.58082 6.61755 14.52453 49.82621 49.85881 49.89914 66.81007 66.81558 66.83119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.799791 -0.319641 -0.361606 -0.298375 -0.682141 0.526117 0.316940 0.297715 -0.681912 0.284732 0.416800 -0.565822 0.267401 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.799791 -0.319641 -0.361606 -0.298375 0.160916 0.019620 -0.000706 0.00000 -1.29130113e+00 1.10550101e+00 5.38373300e-01 4.38482406e+01 4.43471371e-01 4.02410611e+01 6.77951384e-01 1.66145457e+00 3.46271385e+01 -0.0006 -0.0004 0.0009 2.2310 4.0671 7.7594 36.7443 44.8733 96.4267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7417 44.8658 96.4262 167.2305 222.9893 236.6939 277.3294 289.5800 314.9835 367.7398 390.6110 413.8806 466.9542 479.2843 498.2240 588.6667 647.3417 675.8778 841.0230 867.8997 944.2401 1086.8687 1155.1258 1285.7819 1642.4180 1660.7858 1728.2985 2729.2825 3296.7336 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0.127993e+01 0.107188 0.246808 10 0.120417e+01 0.080688 0.185790 11 0.117902e+01 0.071519 0.164679 12 0.115702e+01 0.063339 0.145844 13 0.111737e+01 0.048199 0.110981 14 0.110985e+01 0.045264 0.104224 15 0.109930e+01 0.041117 0.094675 16 0.106200e+01 0.026126 0.060157 0.100000e+01 0.000000 0.000000 0.529891e+08 7.724187 17.785598 0.383407e+06 5.583660 12.856853 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2822 2.8099 1.3684 4.5322 -43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457 -3.7077 7.0992 -3.3916 0.5222 0.7743 6.9457 -18.9591 6.6101 1.6384 -3.0399 12.6215 0.8461 -2.4248 1.2689 5.9818 -9.4707 -658.2213 -246.3820 -125.0123 -41.9481 -5.7130 1.5094 30.4544 2.8519 5.8282 -129.2676 -121.0120 -63.7304 33.8800 5.3174 6.7778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1064579 1.57E-9 1.955E-5 0.088257 0.0988048 -554.0076532 -554.006709 -554.0543799 0.854775,-2.9106099,2.0558349,0.4272772,6.4001185,-0.4444491 C01 [X(B1F3H6O3)] -0.3786856 1.2539918 -1.2097681 1.8927734 0.0294721 0.0749462 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-0.9157981 -0.0175688 -0.0929727 -0.0075904 -0.6443633 -0.0461915 -0.0997374 -0.0474055 -0.4667427 0.3509394 0.0343915 -0.0007853 0.0412048 0.3069612 0.0645791 -0.0082014 0.017418 0.2253761 39.306485|2.5184902|42.6007874|2.6113345|-1.8463408|36.8091677 -0.000020345 -0.000000197 -0.000031540 0.000002150 -0.000012157 0.000006050 -0.000010993 -0.000010158 0.000008658 -0.000000170 0.000017484 0.000002069 0.000010507 0.000044451 -0.000003874 -0.000027338 -0.000040014 0.000017827 0.000016077 -0.000028408 0.000006641 0.000003734 0.000013627 -0.000003066 0.000055094 0.000040443 -0.000020806 -0.000016292 -0.000018950 0.000009175 -0.000010518 0.000003971 0.000014457 0.000006069 -0.000016571 0.000000912 -0.000007975 0.000006480 -0.000006502 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9673,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9674,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-BF3/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 359.2377768042 13 13 13 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) -0.0117055973 0.000000 1.369047 0.000000 1.404830 2.290045 0.000000 1.364359 2.326671 2.307335 0.000000 1.604902 2.360966 2.400083 2.350445 0.000000 2.231857 2.714358 2.613834 3.260912 1.024791 0.000000 2.155057 3.191203 2.751604 2.462073 0.964781 1.637882 0.000000 2.738050 2.739381 1.891031 3.972687 3.375865 3.025717 4.003423 0.000000 3.427363 3.571517 3.397329 4.639283 2.541566 1.524439 3.083321 2.922042 0.000000 4.194135 4.484237 3.981916 5.344181 3.214537 2.210249 3.539630 3.480082 0.961677 0.000000 3.343863 3.329063 3.066688 4.665849 2.929468 2.039191 3.577112 2.105559 0.992434 1.576794 0.000000 3.442595 3.215631 2.786659 4.757482 3.798380 3.225557 4.495509 0.972175 2.665886 3.169049 1.695052 0.000000 3.658799 3.064536 3.247918 4.953298 4.171931 3.688289 4.981581 1.537153 3.203903 3.835162 2.277462 0.963279 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0737,-.1367,-.0295;.7007,-.6859,-1.2268;.4014,-.7464,1.0428;2.4133,-.0029,.1923;.5257,1.3708,-.0808;-.4957,1.4499,-.0543;.9292,1.9181,.6036;-1.2861,-1.4153,.5124;-2.0156,1.3453,-.1082;-2.6069,1.8043,.4956;-2.2302,.3776,-.06;-2.1607,-1.3083,.1018;-2.1113,-1.7968,-.727; 2.9325915 1.4461951 1.2081950 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= 190 RedAO= T EigKep= 3.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106457931157 -554.106457931 1 5.524758383385e+02 -2.035081724119e+03 5.692733566430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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. PT32.600S Fri Sep 30 08:11:46 2022 -24.66127 -24.65227 -24.65162 -19.21153 -19.16802 -19.15684 -6.88129 -1.21700 -1.17375 -1.17211 -1.10473 -1.05990 -1.04186 -0.63097 -0.60335 -0.58229 -0.56709 -0.54032 -0.51839 -0.51127 -0.46336 -0.44626 -0.43203 -0.41748 -0.41550 -0.40337 -0.39599 -0.38826 -0.38012 -0.36553 -0.35073 -0.02882 0.00340 0.02456 0.04505 0.05484 0.08373 0.10182 0.11109 0.12058 0.12699 0.13687 0.15405 0.16957 0.18155 0.18486 0.19767 0.20858 0.21708 0.22959 0.23258 0.24839 0.26105 0.26462 0.27227 0.27583 0.29345 0.30275 0.31390 0.32099 0.33519 0.34287 0.36237 0.36858 0.38146 0.40120 0.44651 0.45677 0.47622 0.48615 0.49596 0.51637 0.52174 0.53689 0.54411 0.55324 0.58869 0.60336 0.73696 0.87586 0.89652 0.92025 0.93489 0.95859 0.97322 0.99123 1.04141 1.04890 1.05923 1.09983 1.21683 1.22049 1.24771 1.25525 1.28343 1.29407 1.32262 1.34564 1.36223 1.36972 1.38038 1.39144 1.40654 1.42326 1.42973 1.44732 1.45807 1.48577 1.48853 1.54030 1.55935 1.62775 1.65335 1.71300 1.73750 1.77270 1.87716 1.91068 1.95269 1.98546 1.99925 2.02513 2.06909 2.15321 2.23172 2.23785 2.30497 2.32126 2.37747 2.45938 2.55358 2.58492 2.64707 2.68760 2.75925 3.05935 3.09694 3.11134 3.17465 3.18765 3.24876 3.25690 3.29069 3.35109 3.62780 3.66389 3.69976 3.76517 3.77991 3.79088 3.80510 3.81394 3.83162 3.85344 3.86748 3.87125 3.88791 3.96360 3.98869 4.06416 4.25352 4.27653 4.36813 4.61735 4.63533 4.93040 4.96925 5.01426 5.27451 5.35029 5.40150 5.59033 5.61930 5.68343 6.28395 6.29121 6.32167 6.34630 6.38374 6.42727 6.45550 6.58082 6.61755 14.52453 49.82621 49.85881 49.89914 66.81007 66.81558 66.83119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.799791 -0.319641 -0.361606 -0.298375 -0.682141 0.526117 0.316941 0.297715 -0.681912 0.284732 0.416799 -0.565822 0.267401 0.00000 -3.2822 2.8099 1.3684 4.5322 -43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457 -3.7077 7.0992 -3.3916 0.5222 0.7743 6.9457 -18.9591 6.6101 1.6384 -3.0398 12.6215 0.8461 -2.4248 1.2689 5.9818 -9.4707 -658.2214 -246.3820 -125.0123 -41.9481 -5.7130 1.5094 30.4544 2.8519 5.8282 -129.2676 -121.0120 -63.7304 33.8800 5.3174 6.7778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1064579 RMSD=2.405e-09 Dipole=-0.3786854,1.2539916,-1.2097684 Quadrupole=0.8547743,-2.9106088,2.0558345,0.4272759,6.4001195,-0.4444487 PG=C01 [X(B1F3H6O3)] 0 -0.2811603887 -0.9673495371 0.3895941413 0 -0.041186158 -0.3520261269 1.588793592 0 0.8216082594 -0.8511923483 -0.4729350116 0 -0.7824212442 -2.2352493705 0.4409969701 0 -1.4514921092 -0.1033223696 -0.2882642432 0 -1.1691627381 0.8396222506 -0.5734694354 0 -1.8601730658 -0.5754583578 -1.0237031677 0 1.8191073643 0.7150982148 -0.1155432902 0 -0.5807108683 2.2229345014 -0.8266196442 0 -0.6007417326 2.666887515 -1.679453988 0 0.3662765421 2.1809147025 -0.5327258753 0 1.8908287024 1.6764702422 0.0099319017 0 2.0494801728 1.7963633989 0.9524609567 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9674,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-BF3/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 359.2377768042 13 13 13 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) -0.0117055973 0.000000 1.369047 0.000000 1.404830 2.290045 0.000000 1.364359 2.326671 2.307335 0.000000 1.604902 2.360966 2.400083 2.350445 0.000000 2.231857 2.714358 2.613834 3.260912 1.024791 0.000000 2.155057 3.191203 2.751604 2.462073 0.964781 1.637882 0.000000 2.738050 2.739381 1.891031 3.972687 3.375865 3.025717 4.003423 0.000000 3.427363 3.571517 3.397329 4.639283 2.541566 1.524439 3.083321 2.922042 0.000000 4.194135 4.484237 3.981916 5.344181 3.214537 2.210249 3.539630 3.480082 0.961677 0.000000 3.343863 3.329063 3.066688 4.665849 2.929468 2.039191 3.577112 2.105559 0.992434 1.576794 0.000000 3.442595 3.215631 2.786659 4.757482 3.798380 3.225557 4.495509 0.972175 2.665886 3.169049 1.695052 0.000000 3.658799 3.064536 3.247918 4.953298 4.171931 3.688289 4.981581 1.537153 3.203903 3.835162 2.277462 0.963279 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0737,-.1367,-.0295;.7007,-.6859,-1.2268;.4014,-.7464,1.0428;2.4133,-.0029,.1923;.5257,1.3708,-.0808;-.4957,1.4499,-.0543;.9292,1.9181,.6036;-1.2861,-1.4153,.5124;-2.0156,1.3453,-.1082;-2.6069,1.8043,.4956;-2.2302,.3776,-.06;-2.1607,-1.3083,.1018;-2.1113,-1.7968,-.727; 2.9325915 1.4461951 1.2081950 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= 190 RedAO= T EigKep= 3.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106457931157 -554.106457931 1 5.524758383385e+02 -2.035081724119e+03 5.692733566430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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 7.8996 156.95 0.0507 0.000 31 32 0.66577 31 33 -0.20815 -553.816152903 2 Singlet-A 8.1263 152.57 0.0484 0.000 30 32 0.67867 30 34 0.11211 3 Singlet-A 8.6521 143.30 0.0164 0.000 31 32 0.22258 31 33 0.62904 31 34 0.16940 4 Singlet-A 8.7175 142.23 0.0016 0.000 29 32 0.69443 5 Singlet-A 8.7774 141.25 0.0177 0.000 28 32 0.65818 30 33 0.13597 6 Singlet-A 9.0710 136.68 0.0035 0.000 26 32 0.10002 27 32 0.52871 30 33 -0.35532 30 34 0.13622 31 34 -0.16436 7 Singlet-A 9.1698 135.21 0.0025 0.000 27 32 0.42685 28 32 -0.15262 30 33 0.48562 30 34 -0.12513 31 34 0.11672 8 Singlet-A 9.3204 133.02 0.0240 0.000 26 32 0.66783 27 32 -0.14470 28 32 -0.10180 9 Singlet-A 9.3530 132.56 0.0104 0.000 30 33 -0.25414 31 33 -0.15857 31 34 0.61798 10 Singlet-A 9.5383 129.99 0.0068 0.000 25 32 -0.17691 30 33 0.18663 30 34 0.59786 30 36 0.14595 11 Singlet-A 9.5864 129.33 0.0174 0.000 25 32 0.45441 27 33 -0.10350 29 33 0.47039 30 34 0.15511 12 Singlet-A 9.6555 128.41 0.0109 0.000 24 32 -0.15554 25 32 -0.43336 27 33 0.13398 29 33 0.47400 13 Singlet-A 9.7689 126.92 0.0179 0.000 24 32 0.49236 25 32 -0.11831 28 33 -0.43838 29 33 0.17550 14 Singlet-A 9.7866 126.69 0.0474 0.000 24 32 0.44157 28 33 0.50667 15 Singlet-A 10.0305 123.61 0.0009 0.000 27 33 -0.11303 31 35 0.65023 31 36 0.16582 16 Singlet-A 10.0597 123.25 0.0285 0.000 23 32 0.53349 25 32 0.16506 27 33 0.39307 17 Singlet-A 10.1282 122.42 0.0392 0.000 23 32 -0.41242 27 33 0.51894 18 Singlet-A 10.2028 121.52 0.0029 0.000 26 33 0.61944 28 34 -0.11704 29 34 0.27149 19 Singlet-A 10.2261 121.24 0.0019 0.000 26 33 -0.27040 29 34 0.62200 29 36 -0.10151 20 Singlet-A 10.3371 119.94 0.0002 0.000 28 34 0.13357 31 34 -0.11107 31 35 -0.20466 31 36 0.61707 31 37 -0.12128 PT1662.700S Fri Sep 30 08:15:14 2022 -24.66127 -24.65227 -24.65162 -19.21153 -19.16802 -19.15684 -6.88129 -1.21700 -1.17375 -1.17211 -1.10473 -1.05990 -1.04186 -0.63097 -0.60335 -0.58229 -0.56709 -0.54032 -0.51839 -0.51127 -0.46336 -0.44626 -0.43203 -0.41748 -0.41550 -0.40337 -0.39599 -0.38826 -0.38012 -0.36553 -0.35073 -0.02882 0.00340 0.02456 0.04505 0.05484 0.08373 0.10182 0.11109 0.12058 0.12699 0.13687 0.15405 0.16957 0.18155 0.18486 0.19767 0.20858 0.21708 0.22959 0.23258 0.24839 0.26105 0.26462 0.27227 0.27583 0.29345 0.30275 0.31390 0.32099 0.33519 0.34287 0.36237 0.36858 0.38146 0.40120 0.44651 0.45677 0.47622 0.48615 0.49596 0.51637 0.52174 0.53689 0.54411 0.55324 0.58869 0.60336 0.73696 0.87586 0.89652 0.92025 0.93489 0.95859 0.97322 0.99123 1.04141 1.04890 1.05923 1.09983 1.21683 1.22049 1.24771 1.25525 1.28343 1.29407 1.32262 1.34564 1.36223 1.36972 1.38038 1.39144 1.40654 1.42326 1.42973 1.44732 1.45807 1.48577 1.48853 1.54030 1.55935 1.62775 1.65335 1.71300 1.73750 1.77270 1.87716 1.91068 1.95269 1.98546 1.99925 2.02513 2.06909 2.15321 2.23172 2.23785 2.30497 2.32126 2.37747 2.45938 2.55358 2.58492 2.64707 2.68760 2.75925 3.05935 3.09694 3.11134 3.17465 3.18765 3.24876 3.25690 3.29069 3.35109 3.62780 3.66389 3.69976 3.76517 3.77991 3.79088 3.80510 3.81394 3.83162 3.85344 3.86748 3.87125 3.88791 3.96360 3.98869 4.06416 4.25352 4.27653 4.36813 4.61735 4.63533 4.93040 4.96925 5.01426 5.27451 5.35029 5.40150 5.59033 5.61930 5.68343 6.28395 6.29121 6.32167 6.34630 6.38374 6.42727 6.45550 6.58082 6.61755 14.52453 49.82621 49.85881 49.89914 66.81007 66.81558 66.83119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.799791 -0.319641 -0.361606 -0.298375 -0.682141 0.526117 0.316941 0.297715 -0.681912 0.284732 0.416799 -0.565822 0.267401 -0.00000 -3.2822 2.8099 1.3684 4.5322 -43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457 -3.7077 7.0992 -3.3916 0.5222 0.7743 6.9457 -18.9591 6.6101 1.6384 -3.0398 12.6215 0.8461 -2.4248 1.2689 5.9818 -9.4707 -658.2214 -246.3820 -125.0123 -41.9481 -5.7130 1.5094 30.4544 2.8519 5.8282 -129.2676 -121.0120 -63.7304 33.8800 5.3174 6.7778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1064579 RMSD=2.405e-09 PG=C01 [X(B1F3H6O3)] 0 -0.2811603887 -0.9673495371 0.3895941413 0 -0.041186158 -0.3520261269 1.588793592 0 0.8216082594 -0.8511923483 -0.4729350116 0 -0.7824212442 -2.2352493705 0.4409969701 0 -1.4514921092 -0.1033223696 -0.2882642432 0 -1.1691627381 0.8396222506 -0.5734694354 0 -1.8601730658 -0.5754583578 -1.0237031677 0 1.8191073643 0.7150982148 -0.1155432902 0 -0.5807108683 2.2229345014 -0.8266196442 0 -0.6007417326 2.666887515 -1.679453988 0 0.3662765421 2.1809147025 -0.5327258753 0 1.8908287024 1.6764702422 0.0099319017 0 2.0494801728 1.7963633989 0.9524609567 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.2812,-.9674,.3896;-.0412,-.352,1.5888;.8216,-.8512,-.4729;-.7824,-2.2352,.441;-1.4515,-.1033,-.2883;-1.1692,.8396,-.5735;-1.8602,-.5755,-1.0237;1.8191,.7151,-.1155;-.5807,2.2229,-.8266;-.6007,2.6669,-1.6795;.3663,2.1809,-.5327;1.8908,1.6765,.0099;2.0495,1.7964,.9525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-BF3/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 327 A 327 472 369 31 31 359.2377768042 13 13 13 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) -0.0117055973 0.000000 1.369047 0.000000 1.404830 2.290045 0.000000 1.364359 2.326671 2.307335 0.000000 1.604902 2.360966 2.400083 2.350445 0.000000 2.231857 2.714358 2.613834 3.260912 1.024791 0.000000 2.155057 3.191203 2.751604 2.462073 0.964781 1.637882 0.000000 2.738050 2.739381 1.891031 3.972687 3.375865 3.025717 4.003423 0.000000 3.427363 3.571517 3.397329 4.639283 2.541566 1.524439 3.083321 2.922042 0.000000 4.194135 4.484237 3.981916 5.344181 3.214537 2.210249 3.539630 3.480082 0.961677 0.000000 3.343863 3.329063 3.066688 4.665849 2.929468 2.039191 3.577112 2.105559 0.992434 1.576794 0.000000 3.442595 3.215631 2.786659 4.757482 3.798380 3.225557 4.495509 0.972175 2.665886 3.169049 1.695052 0.000000 3.658799 3.064536 3.247918 4.953298 4.171931 3.688289 4.981581 1.537153 3.203903 3.835162 2.277462 0.963279 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:1.0737,-.1367,-.0295;.7007,-.6859,-1.2268;.4014,-.7464,1.0428;2.4133,-.0029,.1923;.5257,1.3708,-.0808;-.4957,1.4499,-.0543;.9292,1.9181,.6036;-1.2861,-1.4153,.5124;-2.0156,1.3453,-.1082;-2.6069,1.8043,.4956;-2.2302,.3776,-.06;-2.1607,-1.3083,.1018;-2.1113,-1.7968,-.727; 2.9325915 1.4461951 1.2081950 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= 327 RedAO= T EigKep= 5.73D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.108914956964 -554.124521086437 -0.015606129472 -554.140255981361 -0.015734894924 -554.140458675541 -0.000202694180 -554.140472183313 -0.000013507772 -554.140472915553 -0.000000732240 -554.140472962783 -0.000000047230 -554.140472971061 -0.000000008278 -554.140472971068 -0.000000000007 -554.140472971091 -0.000000000023 -554.140472971 10 5.523730674601e+02 -2.035224722430e+03 5.694851107920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887158024 LenY= 1887021422 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. PT790.700S Fri Sep 30 08:17:05 2022 -24.65813 -24.64940 -24.64933 -19.20842 -19.16672 -19.15541 -6.86965 -1.21193 -1.16946 -1.16767 -1.10105 -1.05725 -1.03908 -0.62733 -0.59895 -0.57954 -0.56411 -0.53634 -0.51444 -0.50752 -0.46187 -0.44450 -0.43019 -0.41541 -0.41415 -0.40174 -0.39462 -0.38679 -0.37881 -0.36475 -0.35004 -0.02854 0.00340 0.02368 0.04395 0.05393 0.08294 0.09894 0.10896 0.11780 0.12380 0.13152 0.15178 0.16273 0.17499 0.18015 0.19322 0.20525 0.20623 0.22191 0.22724 0.23694 0.24651 0.25415 0.26646 0.26997 0.27941 0.29030 0.29481 0.30875 0.31576 0.33901 0.35354 0.35770 0.37501 0.38663 0.40331 0.41948 0.42658 0.44111 0.45010 0.45714 0.47946 0.49244 0.50514 0.51323 0.52152 0.52817 0.54328 0.58796 0.60795 0.61195 0.62371 0.65113 0.66687 0.68599 0.70325 0.75151 0.76630 0.78673 0.80809 0.82358 0.86146 0.88740 0.90758 0.92356 0.93199 0.96294 0.96374 0.97262 1.00440 1.01937 1.03228 1.05653 1.06920 1.10410 1.11097 1.12631 1.13175 1.14367 1.15843 1.16882 1.18702 1.20440 1.23377 1.24035 1.26241 1.27355 1.28854 1.30379 1.31301 1.32854 1.33509 1.34614 1.35583 1.37030 1.37853 1.39575 1.41264 1.42601 1.43683 1.45148 1.47313 1.49578 1.51643 1.52545 1.56282 1.57268 1.58619 1.60842 1.61847 1.62968 1.65665 1.67847 1.69075 1.73155 1.74520 1.77219 1.80225 1.85984 1.91531 1.96671 1.99384 2.04648 2.09404 2.14431 2.16674 2.19994 2.23397 2.26838 2.33855 2.46494 2.48321 2.56676 2.59745 2.65640 2.66668 2.72545 2.75186 2.76926 2.77122 2.82287 2.86501 2.97695 3.04518 3.12001 3.15492 3.21241 3.22512 3.28510 3.31994 3.32857 3.35719 3.38879 3.40716 3.44637 3.45387 3.47406 3.50802 3.56555 3.57573 3.65277 3.69928 3.75018 3.84338 3.98526 4.00377 4.02193 4.11252 4.15057 4.16376 4.26335 4.28350 4.31283 4.58029 4.58858 4.59334 4.60719 4.62940 4.64610 4.65912 4.68752 4.69541 4.71342 4.72782 4.73986 4.74909 4.80252 4.81967 4.86518 4.87989 4.90287 4.91102 4.94029 4.94300 4.98903 5.02313 5.02556 5.05836 5.10344 5.13491 5.14732 5.15301 5.19173 5.21014 5.25630 5.27287 5.33752 5.36978 5.38644 5.41640 5.43147 5.46382 5.51256 5.55549 5.58010 5.59180 5.69409 5.72183 5.73811 5.74673 5.77901 5.83642 6.06977 6.34988 6.40945 6.46217 6.48125 6.51114 6.53645 6.64120 6.64205 6.64383 6.64694 6.66108 6.70288 6.71760 6.74833 6.75836 6.79070 6.87618 6.89755 6.90761 6.92326 6.93693 6.97354 7.01664 7.04272 7.07529 7.14304 7.18800 7.25076 7.28943 7.32682 7.44367 7.47293 7.53259 7.55970 7.93919 7.97845 14.33917 14.35392 14.37084 14.39276 14.40449 14.40996 14.42198 14.44968 14.52267 14.63624 14.64945 14.72611 14.94726 15.01044 15.05791 16.04554 19.31477 19.32682 19.34093 19.35360 19.36322 19.37839 19.38422 19.39852 19.43526 19.44496 19.46940 19.52879 19.58232 19.58967 19.60150 49.97040 49.98551 50.03339 66.99286 67.06005 67.08128 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.021322 -0.329813 -0.372639 -0.344340 -0.817906 0.574012 0.274988 0.314315 -0.681010 0.233709 0.462067 -0.572313 0.237608 -0.00000 -3.2775 2.7853 1.3011 4.4936 -42.5204 -32.2307 -42.4094 0.5204 0.7643 6.5841 -3.4669 6.8228 -3.3559 0.5204 0.7643 6.5841 -19.3623 6.7883 1.5900 -3.1218 11.9456 0.8920 -2.3971 1.2171 5.6981 -9.0335 -652.5198 -247.5578 -124.3352 -39.9795 -6.3201 0.8479 29.3846 2.8752 5.4982 -128.1473 -120.3393 -63.1717 32.5030 5.3859 6.5317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.140473 RMSD=2.596e-09 Dipole=-0.3789867,1.2589424,-1.1819438 Quadrupole=0.8653092,-2.7316468,1.8663376,0.422777,6.124876,-0.4416464 PG=C01 [X(B1F3H6O3)] 0 -0.2811603887 -0.9673495371 0.3895941413 0 -0.041186158 -0.3520261269 1.588793592 0 0.8216082594 -0.8511923483 -0.4729350116 0 -0.7824212442 -2.2352493705 0.4409969701 0 -1.4514921092 -0.1033223696 -0.2882642432 0 -1.1691627381 0.8396222506 -0.5734694354 0 -1.8601730658 -0.5754583578 -1.0237031677 0 1.8191073643 0.7150982148 -0.1155432902 0 -0.5807108683 2.2229345014 -0.8266196442 0 -0.6007417326 2.666887515 -1.679453988 0 0.3662765421 2.1809147025 -0.5327258753 0 1.8908287024 1.6764702422 0.0099319017 0 2.0494801728 1.7963633989 0.9524609567