Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 3Agua-BF3/ CONF2 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:.0919,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3606,.5937,-1.5526;-2.1625,1.4843,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214697/Gau-15296.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214697/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF2/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/ CONF2 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 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.3563 1.3825 1.3775 1.5947 1.0427 0.9648 1.452 0.9607 0.9655 0.9616 1.6764 0.9936 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 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 114.1755 113.7372 105.7907 111.7004 103.9059 106.5293 113.7809 112.2248 109.4932 103.8582 100.7317 108.0075 113.1077 104.9978 106.4686 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 13 6 13 12 12 12 12 10 1 10 1 -1 -1 -2 -2 174.6515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.6007 179.0631 176.7048 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 10 10 11 11 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 8 173.7098 -61.2625 53.1484 178.1762 -64.9387 60.0891 -111.7691 2.9586 122.6789 -122.5934 -35.9308 81.3581 70.8232 -171.888 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 300 197 360.5434484416 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= 3.09D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 23 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00166 0.00603 0.01133 0.02024 0.02437 0.03119 0.03885 0.05232 0.06499 0.07003 0.07398 0.08741 0.09640 0.11860 0.12921 0.13874 0.16251 0.17568 0.19915 0.25269 0.25434 0.35303 0.39765 0.44423 0.46117 0.49265 0.54475 0.54651 0.55141 0.55659 0.69415 0.95962 -5.80652212e-08 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 2.57315 2.63224 2.61392 3.03215 1.94395 1.82425 2.85184 1.81878 1.83661 1.82040 3.20499 1.87646 2.00791 1.99530 1.83699 1.94437 1.80435 1.85327 1.97412 1.94458 1.91778 1.83330 1.76028 2.00584 2.07300 1.84173 1.87002 3.03130 2.88613 3.11067 3.07699 3.09060 -1.02194 0.97775 -3.13479 -1.07065 1.10000 -2.16224 -0.08611 1.95803 -2.24903 -0.38844 1.77759 1.52453 -2.59262 -0.00007 0.00003 -0.00002 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00011 0.00001 -0.00003 -0.00014 0.00008 -0.00000 -0.00019 0.00001 0.00000 -0.00001 0.00016 0.00000 -0.00005 -0.00003 0.00005 0.00007 -0.00008 0.00003 0.00007 0.00018 -0.00005 0.00007 -0.00036 0.00062 0.00011 0.00014 -0.00001 0.00005 -0.00004 -0.00012 -0.00007 -0.00109 -0.00096 -0.00103 -0.00089 -0.00109 -0.00095 0.00099 0.00118 0.00080 0.00100 -0.00047 -0.00031 -0.00043 -0.00027 -0.00013 0.00005 -0.00003 0.00018 -0.00004 -0.00001 -0.00011 -0.00002 -0.00000 0.00000 -0.00005 -0.00003 0.00005 0.00003 -0.00001 -0.00007 -0.00002 0.00001 -0.00007 -0.00007 0.00007 -0.00006 0.00014 -0.00004 0.00002 0.00001 0.00003 0.00008 -0.00008 0.00024 0.00010 0.00014 0.00012 0.00009 0.00007 0.00017 0.00016 0.00009 0.00013 0.00009 0.00013 -0.00032 -0.00028 -0.00035 -0.00031 -0.00002 0.00007 -0.00006 0.00005 0.00004 -0.00001 -0.00030 -0.00001 0.00000 -0.00000 0.00011 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00010 0.00004 -0.00001 0.00011 0.00003 0.00000 -0.00022 0.00058 0.00013 0.00015 0.00002 0.00013 -0.00012 0.00012 0.00003 -0.00096 -0.00084 -0.00094 -0.00082 -0.00091 -0.00080 0.00108 0.00131 0.00090 0.00112 -0.00080 -0.00059 -0.00078 -0.00058 2.57313 2.63231 2.61387 3.03219 1.94399 1.82425 2.85154 1.81877 1.83661 1.82040 3.20510 1.87643 2.00792 1.99530 1.83704 1.94437 1.80425 1.85331 1.97411 1.94468 1.91781 1.83330 1.76006 2.00642 2.07312 1.84188 1.87005 3.03143 2.88601 3.11079 3.07702 3.08965 -1.02278 0.97681 -3.13561 -1.07156 1.09920 -2.16116 -0.08481 1.95893 -2.24791 -0.38924 1.77700 1.52375 -2.59319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.001464 0.000712 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.903281e-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 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.3617 1.3929 1.3832 1.6045 1.0287 0.9654 1.5091 0.9625 0.9719 0.9633 1.696 0.993 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 115.045 114.3223 105.252 111.404 103.3814 106.1845 113.1088 111.416 109.8808 105.0402 100.8564 114.9263 118.7739 105.5233 107.1443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 12 12 12 10 1 10 -1 -1 -2 173.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.3632 178.2282 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 4 4 1 1 7 7 10 10 11 1 1 1 1 1 1 5 5 5 5 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 177.0784 -58.5528 56.0211 -179.6101 -61.3435 63.0253 -123.8872 -4.934 112.1869 -128.8599 -22.2562 101.8486 87.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0118715447 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:.0918,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3607,.5937,-1.5526;-2.1624,1.4842,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; 0.000000 1.356281 0.000000 1.382520 2.299278 0.000000 1.377528 2.289374 2.284142 0.000000 1.594728 2.357926 2.348243 2.385525 0.000000 2.229636 3.282340 2.585707 2.716788 1.042659 0.000000 2.153568 2.608266 3.201142 2.625873 0.964779 1.639905 0.000000 3.978462 5.126697 3.710020 4.367922 3.012538 2.031345 3.589686 0.000000 3.480649 4.800952 2.922601 3.179676 3.795493 3.182347 4.468401 3.092705 0.000000 2.897226 4.141078 2.092984 2.848978 3.475712 3.068869 4.255453 3.294813 0.965519 0.000000 3.465867 4.746741 3.207116 2.791144 3.940751 3.442912 4.466510 3.725684 0.961606 1.517128 0.000000 3.398927 4.611690 3.368723 3.575480 2.491971 1.452030 2.982327 0.960727 2.654393 2.921760 3.087198 0.000000 3.314922 4.639255 3.075904 3.292606 2.879030 1.960161 3.473505 1.565681 1.676448 2.084592 2.175290 0.993558 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:1.0708,-.1295,-.0194;2.4131,-.0066,-.1693;.4283,-.6884,-1.1086;.6978,-.7374,1.1591;.5024,1.3594,.0384;-.5389,1.4118,.0489;.8574,1.8568,.7849;-2.3867,1.7005,-.7438;-2.2082,-1.2971,-.004;-1.4459,-1.4526,-.5758;-1.9272,-1.6349,.8514;-1.9895,1.3476,.0566;-2.2038,.3776,.0733; 2.9729284 1.4464906 1.2151247 -24.65738 -24.65098 -24.64416 -19.20494 -19.17696 -19.16649 -6.87397 -1.21582 -1.17216 -1.16755 -1.10131 -1.07025 -1.05292 -0.62402 -0.60134 -0.58923 -0.57298 -0.53996 -0.51732 -0.50980 -0.47074 -0.44633 -0.42802 -0.41997 -0.41896 -0.40429 -0.39430 -0.38237 -0.37615 -0.37318 -0.35853 -0.02912 0.00318 0.01989 0.04198 0.06120 0.08271 0.09859 0.11047 0.11670 0.12608 0.14463 0.15035 0.16428 0.16892 0.18426 0.18702 0.22129 0.22369 0.22807 0.24002 0.24826 0.26036 0.26682 0.27616 0.27886 0.28780 0.30685 0.31109 0.31486 0.33127 0.35202 0.36386 0.37094 0.38248 0.41115 0.45078 0.45805 0.46890 0.48145 0.49851 0.50839 0.52625 0.54004 0.54644 0.57233 0.59465 0.60813 0.73605 0.86321 0.89517 0.92065 0.92491 0.95735 0.97588 0.98886 1.03036 1.05632 1.06264 1.10888 1.19248 1.22905 1.23825 1.25820 1.27855 1.29321 1.33277 1.34702 1.36423 1.36811 1.38600 1.39188 1.40584 1.42523 1.43337 1.44886 1.45842 1.47406 1.51364 1.56922 1.58075 1.62974 1.64732 1.69175 1.73800 1.78679 1.88375 1.94387 1.96453 1.97081 1.98279 2.01533 2.08020 2.08787 2.21659 2.25883 2.30737 2.35260 2.37943 2.53103 2.59993 2.61276 2.63510 2.70876 2.79238 3.07106 3.07674 3.11273 3.16190 3.20528 3.22089 3.26528 3.29611 3.36389 3.55910 3.66126 3.75387 3.76749 3.78582 3.79295 3.80465 3.81994 3.82957 3.83919 3.85610 3.88120 3.89258 3.97360 3.98882 4.07919 4.27813 4.28786 4.38401 4.62282 4.64227 4.94492 4.96706 5.02772 5.27828 5.36140 5.41512 5.57136 5.61529 5.73391 6.28696 6.29177 6.32121 6.34997 6.39490 6.42717 6.43012 6.58091 6.61656 14.54810 49.83140 49.86259 49.90264 66.81706 66.81904 66.83696 1-A. -3.3148 2.6210 0.6262 4.2719 -46.1325 -34.3402 -40.5828 0.5713 3.2839 -0.8179 -5.7807 6.0116 -0.2309 0.5713 3.2839 -0.8179 -7.7887 4.6069 0.4369 1.1564 10.7839 -2.5728 -5.4751 2.7159 3.1362 14.1668 -700.1053 -256.1690 -122.8170 -36.6012 16.8505 0.1876 -2.7301 1.3299 -1.7065 -148.7353 -113.1411 -57.2178 -23.2225 11.9818 6.3635 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:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; 0.000000 1.361653 0.000000 1.392922 2.323827 0.000000 1.383228 2.306277 2.293434 0.000000 1.604542 2.361812 2.355693 2.392726 0.000000 2.220000 3.271684 2.594282 2.680451 1.028693 0.000000 2.153514 2.581058 3.205499 2.641394 0.965354 1.632642 0.000000 4.120256 5.291357 3.904257 4.403327 3.131915 2.145250 3.672702 0.000000 3.433417 4.750765 2.800390 3.174175 3.791060 3.202883 4.513566 3.144633 0.000000 2.736956 3.979607 1.907423 2.721706 3.363924 3.005559 4.165408 3.426547 0.971894 0.000000 3.640602 4.917860 3.251470 3.012479 4.176569 3.666822 4.769837 3.831274 0.963316 1.535727 0.000000 3.416289 4.642286 3.401057 3.522493 2.533830 1.509130 3.030977 0.962455 2.667298 2.923497 3.207070 0.000000 3.330264 4.662729 3.076302 3.271528 2.920350 2.016332 3.541510 1.573459 1.696008 2.107593 2.276302 0.992982 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:1.0704,-.1335,-.008;2.4191,-.0322,-.1658;.4017,-.7758,-1.0475;.6761,-.6227,1.2243;.5218,1.3722,-.0879;-.5035,1.432,-.0295;.9223,1.9298,.5908;-2.5414,1.7532,-.6175;-2.154,-1.3129,-.0366;-1.2928,-1.4344,-.4705;-2.0764,-1.7733,.8061;-2.0069,1.3481,.0727;-2.2193,.3781,.0761; 2.9445963 1.4538296 1.2152033 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= 3.45D-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 -1.30413070e+00 1.03116407e+00 2.46369292e-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 0.002245385 -0.001951399 -0.000130361 0.002828894 -0.005128762 0.003783651 -0.001394252 0.003193594 -0.007491092 -0.005598138 0.004902813 0.002930357 0.001686153 0.002353616 0.000071577 -0.000074957 -0.003043340 0.001383383 -0.000053597 -0.001163954 0.000539074 0.001606260 0.001859920 -0.001965159 0.001447023 0.002598199 -0.000154311 0.001142951 -0.005181893 -0.000582439 -0.003012769 -0.000032924 0.002196885 0.000195588 0.000814476 0.000523421 -0.001018543 0.000779654 -0.001104987 0.007491092 0.002659975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.107549827742 -554.107550562357 -0.000000734615 -554.107550559510 0.000000002847 -554.107550574008 -0.000000014498 -554.107550574146 -0.000000000138 -554.107550574167 -0.000000000021 -554.107550574173 -0.000000000006 -554.107550574 7 5.524764747583e+02 -2.036181949302e+03 5.698175119375e+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) PT6543.200S Fri Sep 30 08:08:25 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 0.791741 -0.277397 -0.369640 -0.336719 -0.680811 0.521847 0.298958 0.286773 -0.531905 0.285561 0.264672 -0.681049 0.427966 -0.00000 -24.66268 -24.65214 -24.64966 -19.21038 -19.17025 -19.15799 -6.88083 -1.21701 -1.17556 -1.16943 -1.10395 -1.06163 -1.04326 -0.62788 -0.60308 -0.58360 -0.56686 -0.54000 -0.51776 -0.51218 -0.46621 -0.44621 -0.42667 -0.42187 -0.41559 -0.40689 -0.39673 -0.38359 -0.37924 -0.36952 -0.35148 -0.02711 0.00386 0.02225 0.04280 0.05916 0.08244 0.10264 0.10946 0.11766 0.13295 0.14554 0.15280 0.16635 0.17558 0.18590 0.19028 0.21494 0.22019 0.22774 0.23506 0.24585 0.26065 0.26528 0.27148 0.27733 0.28833 0.30478 0.31493 0.32041 0.33267 0.34873 0.35455 0.37175 0.37494 0.40281 0.45220 0.46203 0.47099 0.47570 0.49544 0.51324 0.53063 0.53648 0.54390 0.56766 0.58480 0.60531 0.73090 0.86522 0.90409 0.91715 0.93170 0.96386 0.97713 0.99284 1.04178 1.04791 1.05817 1.10305 1.20658 1.21908 1.23372 1.26576 1.28073 1.28765 1.32572 1.34003 1.36287 1.37106 1.38189 1.39132 1.40580 1.42355 1.42572 1.44248 1.45875 1.46971 1.51099 1.55865 1.56387 1.62745 1.65727 1.70402 1.74133 1.77327 1.87174 1.91787 1.96512 1.97955 1.99092 2.00755 2.07314 2.16075 2.23067 2.24377 2.28790 2.33544 2.38565 2.49107 2.55625 2.60607 2.64513 2.68452 2.77656 3.06168 3.09458 3.10937 3.16757 3.20997 3.22296 3.26131 3.29032 3.34898 3.59213 3.66417 3.73558 3.76514 3.78506 3.79005 3.80648 3.81503 3.82352 3.84220 3.85931 3.87590 3.88812 3.96651 3.98538 4.06506 4.25751 4.27463 4.37121 4.61825 4.63565 4.94175 4.96968 5.01444 5.27920 5.35062 5.40021 5.58719 5.61541 5.69177 6.28752 6.28773 6.32101 6.34979 6.39097 6.42850 6.45086 6.57675 6.62025 14.52422 49.82917 49.85800 49.90064 66.81088 66.81436 66.83342 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 0.765929 -0.275601 -0.359170 -0.318272 -0.653487 0.512745 0.299993 0.288669 -0.559917 0.294257 0.265737 -0.682807 0.421925 -0.00000 -1.26300005e+00 1.07071810e+00 2.57001928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2102 2.7215 0.6532 4.2590 -43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029 -4.1794 6.8520 -2.6726 0.8897 2.0944 -1.8029 -16.2754 5.7634 -0.3026 -1.0055 11.7401 -0.0894 -3.9306 1.3075 5.0704 15.4554 -664.7283 -248.9074 -124.3818 -36.6289 11.3456 4.0763 -6.8326 -0.8981 -2.1998 -134.7333 -116.6620 -61.7816 -28.4856 7.8396 6.0677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1075506 1.674E-9 2.589E-5 4.6140068,-3.7223584,-0.8916485,2.2754768,1.1034159,-0.2670662 C01 [X(B1F3H6O3)] 0.6262533 1.5519011 -0.0840592 -0.000015199 -0.000083183 0.000069942 -0.000014589 0.000067363 -0.000022725 0.000004767 0.000003467 -0.000026766 0.000010103 -0.000005434 -0.000014201 0.000036835 0.000046020 -0.000005344 -0.000009329 -0.000004895 0.000011462 -0.000005742 -0.000005148 -0.000000518 -0.000009339 0.000002679 0.000008944 0.000014769 0.000011280 0.000018409 -0.000015618 0.000004646 0.000000096 -0.000007234 -0.000015674 -0.000012297 -0.000007729 -0.000033517 -0.000026552 0.000018304 0.000012396 -0.000000451 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 3Agua-BF3/ CONF2 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:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; Optimization 3Agua-BF3/ CONF2 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/CONF2/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 9 12 2 3 4 5 6 7 12 12 10 11 13 13 1.3617 1.3929 1.3832 1.6045 1.0287 0.9654 1.5091 0.9625 0.9719 0.9633 1.696 0.993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 11 13 13 8 13 13 115.045 114.3223 105.252 111.404 103.3814 106.1845 113.1088 111.416 109.8808 105.0402 100.8564 114.9263 118.7739 105.5233 107.1443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 6 13 12 12 12 12 10 1 10 1 -1 -1 -2 -2 173.6809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.3632 178.2282 176.2986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 10 10 11 11 1 1 1 1 1 1 5 5 5 5 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 13 8 13 6 8 6 8 177.0784 -58.5528 56.0211 -179.6101 -61.3435 63.0253 -123.8872 -4.934 112.1869 -128.8599 -22.2562 101.8486 87.3492 -148.5459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00136 0.00503 0.00988 0.01068 0.01596 0.01903 0.02332 0.03020 0.03133 0.03773 0.04449 0.05507 0.06991 0.07757 0.08460 0.08982 0.10360 0.10834 0.12752 0.18256 0.19807 0.30561 0.33164 0.34340 0.36011 0.43053 0.43849 0.49629 0.52835 0.53650 0.53870 0.95359 Angle between quadratic step and forces= 77.34 degrees. 1 2 3 0.00128831 0.00000148 0.00000000 0.00000068 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 2.57315 2.63224 2.61392 3.03215 1.94395 1.82425 2.85184 1.81878 1.83661 1.82040 3.20499 1.87646 2.00791 1.99530 1.83699 1.94437 1.80435 1.85327 1.97412 1.94458 1.91778 1.83330 1.76028 2.00584 2.07300 1.84173 1.87002 3.03130 2.88613 3.11067 3.07699 3.09060 -1.02194 0.97775 -3.13479 -1.07065 1.10000 -2.16224 -0.08611 1.95803 -2.24903 -0.38844 1.77759 1.52453 -2.59262 -0.00007 0.00003 -0.00002 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -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 -0.00028 0.00008 -0.00006 0.00044 -0.00009 -0.00001 -0.00014 -0.00003 -0.00003 -0.00002 0.00009 -0.00011 0.00011 0.00007 0.00002 -0.00001 -0.00018 -0.00006 -0.00019 -0.00007 0.00004 0.00004 -0.00003 0.00170 0.00038 0.00055 0.00011 0.00014 -0.00040 0.00032 -0.00007 -0.00155 -0.00169 -0.00161 -0.00175 -0.00149 -0.00163 0.00160 0.00239 0.00174 0.00252 -0.00101 -0.00034 -0.00058 0.00010 -0.00028 0.00008 -0.00006 0.00044 -0.00009 -0.00001 -0.00014 -0.00003 -0.00003 -0.00002 0.00009 -0.00011 0.00011 0.00007 0.00002 -0.00001 -0.00018 -0.00006 -0.00019 -0.00007 0.00004 0.00004 -0.00003 0.00170 0.00038 0.00055 0.00011 0.00014 -0.00040 0.00032 -0.00007 -0.00155 -0.00169 -0.00161 -0.00175 -0.00149 -0.00163 0.00160 0.00239 0.00174 0.00252 -0.00101 -0.00034 -0.00057 0.00010 2.57288 2.63232 2.61386 3.03259 1.94386 1.82424 2.85170 1.81874 1.83658 1.82038 3.20508 1.87635 2.00803 1.99537 1.83702 1.94436 1.80416 1.85321 1.97393 1.94451 1.91782 1.83334 1.76024 2.00754 2.07338 1.84228 1.87013 3.03144 2.88573 3.11099 3.07692 3.08905 -1.02363 0.97614 -3.13653 -1.07214 1.09837 -2.16064 -0.08373 1.95977 -2.24651 -0.38946 1.77726 1.52396 -2.59252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.002664 0.001288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.648012e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 359.7921904728 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) -0.0117784411 0.000000 1.361653 0.000000 1.392922 2.323827 0.000000 1.383228 2.306277 2.293434 0.000000 1.604542 2.361812 2.355693 2.392726 0.000000 2.220000 3.271684 2.594282 2.680451 1.028693 0.000000 2.153514 2.581058 3.205499 2.641394 0.965354 1.632642 0.000000 4.120256 5.291357 3.904257 4.403327 3.131915 2.145250 3.672702 0.000000 3.433417 4.750765 2.800390 3.174175 3.791060 3.202883 4.513566 3.144633 0.000000 2.736956 3.979607 1.907423 2.721706 3.363924 3.005559 4.165408 3.426547 0.971894 0.000000 3.640602 4.917860 3.251470 3.012479 4.176569 3.666822 4.769837 3.831274 0.963316 1.535727 0.000000 3.416289 4.642286 3.401057 3.522493 2.533830 1.509130 3.030977 0.962455 2.667298 2.923497 3.207070 0.000000 3.330264 4.662729 3.076302 3.271528 2.920350 2.016332 3.541510 1.573459 1.696008 2.107593 2.276302 0.992982 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:1.0704,-.1335,-.008;2.4191,-.0322,-.1658;.4017,-.7758,-1.0475;.6761,-.6227,1.2243;.5218,1.3722,-.0879;-.5035,1.432,-.0295;.9223,1.9298,.5908;-2.5414,1.7532,-.6175;-2.154,-1.3129,-.0366;-1.2928,-1.4344,-.4705;-2.0764,-1.7733,.8061;-2.0069,1.3481,.0727;-2.2193,.3781,.0761; 2.9445963 1.4538296 1.2152033 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= 3.45D-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 -554.107550574175 -554.107550574 1 5.524764711500e+02 -2.036181947293e+03 5.698175135366e+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 9.97D-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= 1.96D+00 2.39D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.57D-02 2.03D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 9.42D-05 1.22D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.99D-07 5.29D-05. 28 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 1.80D-10 1.58D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.49D-13 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 228 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.843 0.478 40.164 0.316 -0.330 34.670 49.359 0.718 46.198 0.509 -0.537 44.462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1655.500S Fri Sep 30 08:12:10 2022 -24.66268 -24.65214 -24.64966 -19.21038 -19.17025 -19.15799 -6.88083 -1.21701 -1.17556 -1.16943 -1.10395 -1.06163 -1.04326 -0.62788 -0.60308 -0.58360 -0.56686 -0.54000 -0.51776 -0.51218 -0.46621 -0.44621 -0.42667 -0.42187 -0.41559 -0.40689 -0.39673 -0.38359 -0.37924 -0.36952 -0.35148 -0.02711 0.00386 0.02225 0.04280 0.05916 0.08244 0.10264 0.10946 0.11766 0.13295 0.14554 0.15280 0.16635 0.17558 0.18590 0.19028 0.21494 0.22019 0.22774 0.23506 0.24585 0.26065 0.26528 0.27148 0.27733 0.28833 0.30478 0.31493 0.32041 0.33267 0.34873 0.35455 0.37175 0.37494 0.40281 0.45220 0.46203 0.47099 0.47570 0.49544 0.51324 0.53063 0.53648 0.54390 0.56766 0.58480 0.60531 0.73090 0.86522 0.90409 0.91715 0.93170 0.96386 0.97713 0.99284 1.04178 1.04791 1.05817 1.10305 1.20658 1.21908 1.23372 1.26576 1.28073 1.28765 1.32572 1.34003 1.36287 1.37106 1.38189 1.39132 1.40580 1.42355 1.42572 1.44248 1.45875 1.46971 1.51099 1.55865 1.56387 1.62745 1.65727 1.70402 1.74133 1.77327 1.87174 1.91787 1.96512 1.97955 1.99092 2.00755 2.07314 2.16075 2.23067 2.24377 2.28790 2.33544 2.38565 2.49107 2.55625 2.60607 2.64513 2.68452 2.77656 3.06168 3.09458 3.10937 3.16757 3.20997 3.22296 3.26131 3.29032 3.34898 3.59213 3.66417 3.73558 3.76514 3.78506 3.79005 3.80648 3.81503 3.82352 3.84220 3.85931 3.87590 3.88812 3.96651 3.98538 4.06506 4.25751 4.27463 4.37121 4.61825 4.63565 4.94175 4.96968 5.01444 5.27920 5.35062 5.40021 5.58719 5.61541 5.69177 6.28752 6.28773 6.32101 6.34979 6.39097 6.42850 6.45086 6.57675 6.62025 14.52422 49.82917 49.85800 49.90064 66.81088 66.81436 66.83342 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 0.765929 -0.275601 -0.359170 -0.318272 -0.653487 0.512745 0.299993 0.288669 -0.559917 0.294257 0.265737 -0.682807 0.421925 -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 0.765929 -0.275601 -0.359170 -0.318272 0.159251 0.000077 0.027787 -0.00000 -1.26299997e+00 1.07071801e+00 2.57002063e-01 4.38426283e+01 4.77545740e-01 4.01641200e+01 3.15944064e-01 -3.30256218e-01 3.46704897e+01 -0.0010 -0.0004 0.0008 4.1954 5.5817 7.1318 45.2121 51.0507 95.2205 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 45.2043 51.0488 95.2205 161.4558 225.7296 243.0207 275.2398 304.4607 317.3349 377.8812 381.4381 445.2361 469.8412 477.4741 513.7995 566.8485 628.0290 677.2742 847.0622 883.4275 967.7314 1148.7306 1177.6758 1306.9542 1640.9900 1650.4067 1709.4069 2665.0348 3290.5062 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1.219 0.625 16 0.923 1.103 0.510 0.651954e-24 -24.185783 -55.689824 0.310164e+17 16.491592 37.973294 0.323337e-37 -37.490344 -86.324707 1 0.457510e+01 0.660401 1.520629 2 0.404910e+01 0.607358 1.398494 3 0.215723e+01 0.333897 0.768826 4 0.125158e+01 0.097458 0.224405 5 0.874157e+00 -0.058410 -0.134495 6 0.805731e+00 -0.093810 -0.216006 7 0.700266e+00 -0.154737 -0.356295 8 0.623057e+00 -0.205472 -0.473117 9 0.593319e+00 -0.226712 -0.522024 10 0.479179e+00 -0.319502 -0.735681 11 0.473533e+00 -0.324650 -0.747535 12 0.386645e+00 -0.412688 -0.950249 13 0.359050e+00 -0.444845 -1.024293 14 0.351031e+00 -0.454655 -1.046881 15 0.315939e+00 -0.500397 -1.152206 16 0.272355e+00 -0.564865 -1.300650 0.153827e+04 3.187031 7.338411 1 0.510234e+01 0.707770 1.629700 2 0.457985e+01 0.660851 1.521667 3 0.271442e+01 0.433677 0.998578 4 0.184776e+01 0.266645 0.613972 5 0.150705e+01 0.178128 0.410154 6 0.144826e+01 0.160847 0.370365 7 0.136045e+01 0.133682 0.307815 8 0.129887e+01 0.113567 0.261498 9 0.127590e+01 0.105818 0.243655 10 0.119254e+01 0.076473 0.176086 11 0.118865e+01 0.075052 0.172815 12 0.113206e+01 0.053868 0.124035 13 0.111556e+01 0.047494 0.109359 14 0.111092e+01 0.045683 0.105188 15 0.109145e+01 0.038005 0.087511 16 0.106937e+01 0.029126 0.067066 0.100000e+01 0.000000 0.000000 0.529891e+08 7.724187 17.785598 0.380517e+06 5.580374 12.849286 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2102 2.7215 0.6532 4.2590 -43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029 -4.1794 6.8520 -2.6726 0.8897 2.0944 -1.8029 -16.2754 5.7634 -0.3026 -1.0055 11.7401 -0.0894 -3.9306 1.3075 5.0704 15.4554 -664.7283 -248.9074 -124.3819 -36.6289 11.3456 4.0763 -6.8326 -0.8981 -2.1998 -134.7334 -116.6620 -61.7816 -28.4856 7.8396 6.0677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1075506 1.06E-9 2.59E-5 0.0884353 0.0988951 -554.0086555 -554.0077113 -554.0549691 4.6140068,-3.722358,-0.8916488,2.2754768,1.1034155,-0.2670656 C01 [X(B1F3H6O3)] 0.6262532 1.5519011 -0.0840591 1.8673566 0.0718694 -0.0035458 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-0.8800838 -0.0284421 -0.1535964 -0.0252258 -0.9761956 0.1382984 -0.1713188 0.1071478 -0.5430396 0.8917978 0.1824822 0.1932249 0.1965904 0.3755432 0.0714803 0.173761 0.0735293 0.2814228 39.7184424|-0.0000748|41.5433952|2.1862079|-3.5615852|37.4154004 -0.000015223 -0.000083186 0.000069944 -0.000014589 0.000067366 -0.000022727 0.000004768 0.000003466 -0.000026759 0.000010114 -0.000005440 -0.000014207 0.000036845 0.000046022 -0.000005350 -0.000009329 -0.000004888 0.000011460 -0.000005740 -0.000005146 -0.000000511 -0.000009344 0.000002678 0.000008948 0.000014765 0.000011285 0.000018404 -0.000015612 0.000004635 0.000000097 -0.000007238 -0.000015672 -0.000012294 -0.000007739 -0.000033527 -0.000026562 0.000018323 0.000012406 -0.000000444 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; 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:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; 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/ CONF2 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 31 359.7921904728 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) -0.0117784411 0.000000 1.361653 0.000000 1.392922 2.323827 0.000000 1.383228 2.306277 2.293434 0.000000 1.604542 2.361812 2.355693 2.392726 0.000000 2.220000 3.271684 2.594282 2.680451 1.028693 0.000000 2.153514 2.581058 3.205499 2.641394 0.965354 1.632642 0.000000 4.120256 5.291357 3.904257 4.403327 3.131915 2.145250 3.672702 0.000000 3.433417 4.750765 2.800390 3.174175 3.791060 3.202883 4.513566 3.144633 0.000000 2.736956 3.979607 1.907423 2.721706 3.363924 3.005559 4.165408 3.426547 0.971894 0.000000 3.640602 4.917860 3.251470 3.012479 4.176569 3.666822 4.769837 3.831274 0.963316 1.535727 0.000000 3.416289 4.642286 3.401057 3.522493 2.533830 1.509130 3.030977 0.962455 2.667298 2.923497 3.207070 0.000000 3.330264 4.662729 3.076302 3.271528 2.920350 2.016332 3.541510 1.573459 1.696008 2.107593 2.276302 0.992982 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:1.0704,-.1335,-.008;2.4191,-.0322,-.1658;.4017,-.7758,-1.0475;.6761,-.6227,1.2243;.5218,1.3722,-.0879;-.5035,1.432,-.0295;.9223,1.9298,.5908;-2.5414,1.7532,-.6175;-2.154,-1.3129,-.0366;-1.2928,-1.4344,-.4705;-2.0764,-1.7733,.8061;-2.0069,1.3481,.0727;-2.2193,.3781,.0761; 2.9445963 1.4538296 1.2152033 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= 3.45D-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 -554.107550574167 -554.107550574 1 5.524764763366e+02 -2.036181949448e+03 5.698175105052e+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. PT33.300S Fri Sep 30 08:12:14 2022 -24.66268 -24.65214 -24.64966 -19.21038 -19.17025 -19.15799 -6.88083 -1.21701 -1.17556 -1.16943 -1.10395 -1.06163 -1.04326 -0.62788 -0.60308 -0.58360 -0.56686 -0.54000 -0.51776 -0.51218 -0.46621 -0.44621 -0.42667 -0.42187 -0.41559 -0.40689 -0.39673 -0.38359 -0.37924 -0.36952 -0.35148 -0.02711 0.00386 0.02225 0.04280 0.05916 0.08244 0.10264 0.10946 0.11766 0.13295 0.14554 0.15280 0.16635 0.17558 0.18590 0.19028 0.21494 0.22019 0.22774 0.23506 0.24585 0.26065 0.26528 0.27148 0.27733 0.28833 0.30478 0.31493 0.32041 0.33267 0.34873 0.35455 0.37175 0.37494 0.40281 0.45220 0.46203 0.47099 0.47570 0.49544 0.51324 0.53063 0.53648 0.54390 0.56766 0.58480 0.60531 0.73090 0.86522 0.90409 0.91715 0.93170 0.96386 0.97713 0.99284 1.04178 1.04791 1.05817 1.10305 1.20658 1.21908 1.23372 1.26576 1.28073 1.28765 1.32572 1.34003 1.36287 1.37106 1.38189 1.39132 1.40580 1.42355 1.42572 1.44248 1.45875 1.46971 1.51099 1.55865 1.56387 1.62745 1.65727 1.70402 1.74133 1.77327 1.87174 1.91787 1.96512 1.97955 1.99092 2.00755 2.07314 2.16075 2.23067 2.24377 2.28790 2.33544 2.38565 2.49107 2.55625 2.60607 2.64513 2.68452 2.77656 3.06168 3.09458 3.10937 3.16757 3.20997 3.22296 3.26131 3.29032 3.34898 3.59213 3.66417 3.73558 3.76514 3.78506 3.79005 3.80648 3.81503 3.82352 3.84220 3.85931 3.87590 3.88812 3.96651 3.98538 4.06506 4.25751 4.27463 4.37121 4.61825 4.63565 4.94175 4.96968 5.01444 5.27920 5.35062 5.40021 5.58719 5.61541 5.69177 6.28752 6.28773 6.32101 6.34979 6.39097 6.42850 6.45086 6.57675 6.62025 14.52422 49.82917 49.85800 49.90064 66.81088 66.81436 66.83342 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 0.765930 -0.275601 -0.359170 -0.318272 -0.653487 0.512745 0.299993 0.288669 -0.559917 0.294257 0.265737 -0.682807 0.421925 -0.00000 -3.2102 2.7215 0.6532 4.2590 -43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029 -4.1794 6.8520 -2.6726 0.8897 2.0944 -1.8029 -16.2754 5.7634 -0.3026 -1.0055 11.7401 -0.0894 -3.9306 1.3075 5.0704 15.4554 -664.7283 -248.9074 -124.3818 -36.6289 11.3456 4.0763 -6.8326 -0.8981 -2.1998 -134.7333 -116.6620 -61.7816 -28.4856 7.8396 6.0677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1075506 RMSD=1.540e-09 Dipole=0.6262534,1.5519012,-0.0840593 Quadrupole=4.6140069,-3.7223585,-0.8916484,2.2754766,1.103416,-0.2670664 PG=C01 [X(B1F3H6O3)] 0 0.074057984 -0.9196114725 0.463107238 0 0.471903832 -2.1047551043 1.0027862543 0 -0.197375631 -0.9551666794 -0.9026491201 0 -0.9373255294 -0.2861042872 1.1624587166 0 1.3556957121 0.0406780465 0.5621219491 0 1.2007615594 0.965644822 0.1394615607 0 1.6501701462 0.1424179489 1.475818757 0 1.3611994136 2.6095588903 -1.229444919 0 -1.5505639259 1.4391036028 -1.4304130504 0 -1.3272863363 0.4933151119 -1.4159357448 0 -2.292295352 1.5301806146 -0.8225335537 0 0.813329073 2.2690409927 -0.5151584365 0 -0.0945590551 2.1193839042 -0.8884604732 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:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; 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/ CONF2 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 31 359.7921904728 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) -0.0117784411 0.000000 1.361653 0.000000 1.392922 2.323827 0.000000 1.383228 2.306277 2.293434 0.000000 1.604542 2.361812 2.355693 2.392726 0.000000 2.220000 3.271684 2.594282 2.680451 1.028693 0.000000 2.153514 2.581058 3.205499 2.641394 0.965354 1.632642 0.000000 4.120256 5.291357 3.904257 4.403327 3.131915 2.145250 3.672702 0.000000 3.433417 4.750765 2.800390 3.174175 3.791060 3.202883 4.513566 3.144633 0.000000 2.736956 3.979607 1.907423 2.721706 3.363924 3.005559 4.165408 3.426547 0.971894 0.000000 3.640602 4.917860 3.251470 3.012479 4.176569 3.666822 4.769837 3.831274 0.963316 1.535727 0.000000 3.416289 4.642286 3.401057 3.522493 2.533830 1.509130 3.030977 0.962455 2.667298 2.923497 3.207070 0.000000 3.330264 4.662729 3.076302 3.271528 2.920350 2.016332 3.541510 1.573459 1.696008 2.107593 2.276302 0.992982 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:1.0704,-.1335,-.008;2.4191,-.0322,-.1658;.4017,-.7758,-1.0475;.6761,-.6227,1.2243;.5218,1.3722,-.0879;-.5035,1.432,-.0295;.9223,1.9298,.5908;-2.5414,1.7532,-.6175;-2.154,-1.3129,-.0366;-1.2928,-1.4344,-.4705;-2.0764,-1.7733,.8061;-2.0069,1.3481,.0727;-2.2193,.3781,.0761; 2.9445963 1.4538296 1.2152033 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= 3.45D-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 -554.107550574167 -554.107550574 1 5.524764763366e+02 -2.036181949448e+03 5.698175105052e+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 7.9360 156.23 0.0599 0.000 31 32 0.66592 31 33 -0.21742 -553.815909305 2 Singlet-A 8.2851 149.65 0.0564 0.000 30 32 0.67873 30 34 0.11642 3 Singlet-A 8.6807 142.83 0.0128 0.000 28 32 0.49549 29 32 0.46804 4 Singlet-A 8.7384 141.88 0.0043 0.000 28 32 0.25945 29 32 -0.18650 31 32 0.20414 31 33 0.54735 31 34 0.19009 5 Singlet-A 8.7626 141.49 0.0070 0.000 28 32 -0.39930 29 32 0.48186 31 32 0.10476 31 33 0.27088 6 Singlet-A 9.1172 135.99 0.0035 0.000 27 32 0.49005 30 33 -0.33329 30 34 0.14916 31 33 0.12269 31 34 -0.27327 7 Singlet-A 9.2478 134.07 0.0042 0.000 27 32 0.48101 30 33 0.30931 30 34 -0.10594 31 33 -0.11439 31 34 0.34294 8 Singlet-A 9.3259 132.95 0.0068 0.000 30 33 -0.45797 30 34 0.12105 31 33 -0.16479 31 34 0.47848 9 Singlet-A 9.4483 131.22 0.0247 0.000 26 32 0.66397 28 33 0.16585 10 Singlet-A 9.5774 129.45 0.0015 0.000 25 32 0.13631 28 33 0.24165 29 33 0.54776 30 33 0.11410 30 34 0.27234 11 Singlet-A 9.6214 128.86 0.0092 0.000 25 32 0.27796 28 33 -0.21906 29 33 -0.26992 30 33 0.19635 30 34 0.47945 12 Singlet-A 9.6589 128.36 0.0137 0.000 23 32 0.13065 25 32 0.56359 27 33 0.16571 30 33 -0.11005 30 34 -0.27147 13 Singlet-A 9.6792 128.09 0.0102 0.000 26 32 -0.20181 28 33 0.57050 29 33 -0.31729 14 Singlet-A 9.9154 125.04 0.0629 0.000 23 32 0.22596 24 32 0.62481 15 Singlet-A 9.9668 124.40 0.0336 0.000 23 32 0.58742 24 32 -0.21814 25 32 -0.14109 27 33 0.13075 28 34 0.11562 31 35 0.15003 16 Singlet-A 9.9924 124.08 0.0029 0.000 23 32 -0.11219 24 32 0.14348 31 35 0.65439 31 37 0.12467 17 Singlet-A 10.1331 122.36 0.0155 0.000 23 32 -0.10412 25 32 -0.16528 27 33 0.63798 28 34 -0.13649 18 Singlet-A 10.1569 122.07 0.0001 0.000 29 34 0.67426 19 Singlet-A 10.2254 121.25 0.0067 0.000 23 32 -0.16877 26 33 -0.13156 27 33 0.11209 28 34 0.64158 20 Singlet-A 10.3401 119.91 0.0007 0.000 26 33 0.66469 28 34 0.13219 PT1618.300S Fri Sep 30 08:15:37 2022 -24.66268 -24.65214 -24.64966 -19.21038 -19.17025 -19.15799 -6.88083 -1.21701 -1.17556 -1.16943 -1.10395 -1.06163 -1.04326 -0.62788 -0.60308 -0.58360 -0.56686 -0.54000 -0.51776 -0.51218 -0.46621 -0.44621 -0.42667 -0.42187 -0.41559 -0.40689 -0.39673 -0.38359 -0.37924 -0.36952 -0.35148 -0.02711 0.00386 0.02225 0.04280 0.05916 0.08244 0.10264 0.10946 0.11766 0.13295 0.14554 0.15280 0.16635 0.17558 0.18590 0.19028 0.21494 0.22019 0.22774 0.23506 0.24585 0.26065 0.26528 0.27148 0.27733 0.28833 0.30478 0.31493 0.32041 0.33267 0.34873 0.35455 0.37175 0.37494 0.40281 0.45220 0.46203 0.47099 0.47570 0.49544 0.51324 0.53063 0.53648 0.54390 0.56766 0.58480 0.60531 0.73090 0.86522 0.90409 0.91715 0.93170 0.96386 0.97713 0.99284 1.04178 1.04791 1.05817 1.10305 1.20658 1.21908 1.23372 1.26576 1.28073 1.28765 1.32572 1.34003 1.36287 1.37106 1.38189 1.39132 1.40580 1.42355 1.42572 1.44248 1.45875 1.46971 1.51099 1.55865 1.56387 1.62745 1.65727 1.70402 1.74133 1.77327 1.87174 1.91787 1.96512 1.97955 1.99092 2.00755 2.07314 2.16075 2.23067 2.24377 2.28790 2.33544 2.38565 2.49107 2.55625 2.60607 2.64513 2.68452 2.77656 3.06168 3.09458 3.10937 3.16757 3.20997 3.22296 3.26131 3.29032 3.34898 3.59213 3.66417 3.73558 3.76514 3.78506 3.79005 3.80648 3.81503 3.82352 3.84220 3.85931 3.87590 3.88812 3.96651 3.98538 4.06506 4.25751 4.27463 4.37121 4.61825 4.63565 4.94175 4.96968 5.01444 5.27920 5.35062 5.40021 5.58719 5.61541 5.69177 6.28752 6.28773 6.32101 6.34979 6.39097 6.42850 6.45086 6.57675 6.62025 14.52422 49.82917 49.85800 49.90064 66.81088 66.81436 66.83342 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 0.765930 -0.275601 -0.359170 -0.318272 -0.653487 0.512745 0.299993 0.288669 -0.559917 0.294257 0.265737 -0.682807 0.421925 -0.00000 -3.2102 2.7215 0.6532 4.2590 -43.7648 -32.7334 -42.2581 0.8897 2.0944 -1.8029 -4.1794 6.8520 -2.6726 0.8897 2.0944 -1.8029 -16.2754 5.7634 -0.3026 -1.0055 11.7401 -0.0894 -3.9306 1.3075 5.0704 15.4554 -664.7283 -248.9074 -124.3818 -36.6289 11.3456 4.0763 -6.8326 -0.8981 -2.1998 -134.7333 -116.6620 -61.7816 -28.4856 7.8396 6.0677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1075506 RMSD=1.540e-09 PG=C01 [X(B1F3H6O3)] 0 0.074057984 -0.9196114725 0.463107238 0 0.471903832 -2.1047551043 1.0027862543 0 -0.197375631 -0.9551666794 -0.9026491201 0 -0.9373255294 -0.2861042872 1.1624587166 0 1.3556957121 0.0406780465 0.5621219491 0 1.2007615594 0.965644822 0.1394615607 0 1.6501701462 0.1424179489 1.475818757 0 1.3611994136 2.6095588903 -1.229444919 0 -1.5505639259 1.4391036028 -1.4304130504 0 -1.3272863363 0.4933151119 -1.4159357448 0 -2.292295352 1.5301806146 -0.8225335537 0 0.813329073 2.2690409927 -0.5151584365 0 -0.0945590551 2.1193839042 -0.8884604732 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:.0741,-.9196,.4631;.4719,-2.1048,1.0028;-.1974,-.9552,-.9026;-.9373,-.2861,1.1625;1.3557,.0407,.5621;1.2008,.9656,.1395;1.6502,.1424,1.4758;1.3612,2.6096,-1.2294;-1.5506,1.4391,-1.4304;-1.3273,.4933,-1.4159;-2.2923,1.5302,-.8225;.8133,2.269,-.5152;-.0946,2.1194,-.8885; 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/ CONF2 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 31 359.7921904728 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) -0.0117784411 0.000000 1.361653 0.000000 1.392922 2.323827 0.000000 1.383228 2.306277 2.293434 0.000000 1.604542 2.361812 2.355693 2.392726 0.000000 2.220000 3.271684 2.594282 2.680451 1.028693 0.000000 2.153514 2.581058 3.205499 2.641394 0.965354 1.632642 0.000000 4.120256 5.291357 3.904257 4.403327 3.131915 2.145250 3.672702 0.000000 3.433417 4.750765 2.800390 3.174175 3.791060 3.202883 4.513566 3.144633 0.000000 2.736956 3.979607 1.907423 2.721706 3.363924 3.005559 4.165408 3.426547 0.971894 0.000000 3.640602 4.917860 3.251470 3.012479 4.176569 3.666822 4.769837 3.831274 0.963316 1.535727 0.000000 3.416289 4.642286 3.401057 3.522493 2.533830 1.509130 3.030977 0.962455 2.667298 2.923497 3.207070 0.000000 3.330264 4.662729 3.076302 3.271528 2.920350 2.016332 3.541510 1.573459 1.696008 2.107593 2.276302 0.992982 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:1.0704,-.1335,-.008;2.4191,-.0322,-.1658;.4017,-.7758,-1.0475;.6761,-.6227,1.2243;.5218,1.3722,-.0879;-.5035,1.432,-.0295;.9223,1.9298,.5908;-2.5414,1.7532,-.6175;-2.154,-1.3129,-.0366;-1.2928,-1.4344,-.4705;-2.0764,-1.7733,.8061;-2.0069,1.3481,.0727;-2.2193,.3781,.0761; 2.9445963 1.4538296 1.2152033 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= 5.70D-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 -554.109973250459 -554.125563654358 -0.015590403899 -554.141282519070 -0.015718864712 -554.141490106467 -0.000207587397 -554.141503312138 -0.000013205671 -554.141504065821 -0.000000753683 -554.141504111897 -0.000000046076 -554.141504120416 -0.000000008519 -554.141504120443 -0.000000000027 -554.141504120483 -0.000000000040 -554.141504120 10 5.523740144787e+02 -2.036328473821e+03 5.700325431905e+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. PT812.300S Fri Sep 30 08:17:19 2022 -24.65992 -24.64865 -24.64740 -19.20724 -19.16891 -19.15653 -6.86913 -1.21190 -1.17130 -1.16477 -1.10027 -1.05895 -1.04044 -0.62410 -0.59873 -0.58086 -0.56394 -0.53588 -0.51366 -0.50846 -0.46460 -0.44439 -0.42467 -0.41996 -0.41405 -0.40525 -0.39539 -0.38192 -0.37786 -0.36866 -0.35075 -0.02695 0.00379 0.02163 0.04207 0.05802 0.08173 0.09927 0.10677 0.11523 0.13073 0.14294 0.14689 0.15807 0.17314 0.17743 0.18287 0.20592 0.21650 0.22498 0.22583 0.23159 0.24988 0.25274 0.26718 0.26987 0.27324 0.29061 0.30163 0.31099 0.31326 0.34074 0.34586 0.36134 0.36936 0.38845 0.41051 0.41562 0.43065 0.44892 0.45257 0.45776 0.46531 0.49125 0.50332 0.50734 0.52224 0.54325 0.54932 0.58293 0.60909 0.61965 0.63015 0.64854 0.67220 0.69468 0.69870 0.74959 0.75404 0.78555 0.80354 0.82737 0.85424 0.88005 0.90184 0.91954 0.94318 0.96086 0.96942 0.97907 1.01676 1.02680 1.03773 1.04978 1.07002 1.08527 1.10410 1.11164 1.12460 1.14301 1.16405 1.17836 1.20712 1.21767 1.23083 1.23737 1.26083 1.26398 1.29093 1.29951 1.32913 1.33771 1.33973 1.34336 1.35893 1.36352 1.38411 1.39319 1.41426 1.42733 1.43882 1.46034 1.47005 1.50334 1.52035 1.53697 1.54856 1.57154 1.58298 1.61392 1.62006 1.64532 1.65444 1.66881 1.68861 1.73405 1.75476 1.78895 1.81359 1.84042 1.92385 1.95461 1.99636 2.05928 2.08566 2.14432 2.15724 2.20338 2.24256 2.26438 2.34787 2.44997 2.50887 2.57091 2.61567 2.64221 2.68248 2.71825 2.72846 2.76063 2.77439 2.83105 2.90555 2.98453 3.06681 3.11835 3.15637 3.22112 3.23146 3.28447 3.30811 3.33210 3.36529 3.37785 3.41756 3.43133 3.45023 3.49126 3.50156 3.57930 3.58694 3.65370 3.70051 3.75055 3.81325 3.98914 4.00724 4.03476 4.15080 4.15522 4.18933 4.25117 4.26598 4.30783 4.57784 4.58064 4.59470 4.60839 4.62410 4.64264 4.66051 4.68418 4.70508 4.71438 4.73048 4.73982 4.75528 4.78265 4.80612 4.86910 4.87564 4.91057 4.92182 4.94699 4.94770 4.98791 5.02231 5.04389 5.05956 5.10650 5.12011 5.13080 5.15796 5.17922 5.21059 5.25573 5.27655 5.33633 5.36495 5.38283 5.40901 5.42715 5.47077 5.50900 5.54303 5.57657 5.60080 5.69543 5.72046 5.73413 5.75674 5.78099 5.83051 6.07055 6.34611 6.41077 6.46054 6.48924 6.50564 6.53382 6.64088 6.64250 6.64493 6.64773 6.66164 6.70554 6.71703 6.74784 6.75386 6.78188 6.88307 6.89434 6.90493 6.91730 6.93843 6.97612 7.01490 7.04462 7.08287 7.14863 7.18948 7.25369 7.29278 7.32472 7.44202 7.47200 7.52664 7.56418 7.94619 7.97541 14.35270 14.35511 14.37164 14.38805 14.40439 14.41018 14.41978 14.44760 14.51325 14.63491 14.64765 14.72580 14.95327 15.00252 15.05802 16.05497 19.31343 19.32532 19.34288 19.35473 19.36120 19.37783 19.38553 19.40251 19.43535 19.44756 19.46970 19.52481 19.58248 19.59048 19.60119 49.96612 49.98478 50.03357 66.99685 67.06171 67.08081 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 1.014546 -0.350199 -0.364561 -0.332652 -0.799927 0.585288 0.257978 0.242561 -0.562655 0.308702 0.235734 -0.701625 0.466810 -0.00000 -3.2175 2.7019 0.6036 4.2446 -43.1755 -32.6532 -41.8981 0.8780 1.9764 -1.6561 -3.9332 6.5891 -2.6558 0.8780 1.9764 -1.6561 -16.8742 5.9662 -0.3626 -1.1522 11.1136 -0.1992 -3.8472 1.2565 5.0304 14.8772 -658.9534 -250.0253 -123.7156 -34.7182 11.4407 3.3390 -6.3017 -1.0124 -2.0449 -133.4489 -116.0610 -61.2545 -27.2792 7.5228 5.8005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1415041 RMSD=2.143e-09 Dipole=0.6268115,1.544381,-0.1038627 Quadrupole=4.3957482,-3.5181637,-0.8775845,2.1757961,1.1337121,-0.2665088 PG=C01 [X(B1F3H6O3)] 0 0.074057984 -0.9196114725 0.463107238 0 0.471903832 -2.1047551043 1.0027862543 0 -0.197375631 -0.9551666794 -0.9026491201 0 -0.9373255294 -0.2861042872 1.1624587166 0 1.3556957121 0.0406780465 0.5621219491 0 1.2007615594 0.965644822 0.1394615607 0 1.6501701462 0.1424179489 1.475818757 0 1.3611994136 2.6095588903 -1.229444919 0 -1.5505639259 1.4391036028 -1.4304130504 0 -1.3272863363 0.4933151119 -1.4159357448 0 -2.292295352 1.5301806146 -0.8225335537 0 0.813329073 2.2690409927 -0.5151584365 0 -0.0945590551 2.1193839042 -0.8884604732