Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-BF3 CONF12 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.6949,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5943;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212263/Gau-18015.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212263/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF12/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 9 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 22 1.3825 1.4187 1.3697 1.5174 1.7638 1.0292 1.0282 1.4994 1.4915 0.9613 0.9709 0.9596 0.9891 0.9604 1.7007 0.9664 0.9823 1.7625 0.9591 0.9714 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 13 9 8 8 12 10 10 16 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 16 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 21 18 12 20 20 16 22 22 108.2561 114.0428 107.6685 109.6784 109.5624 107.5571 131.3866 117.0879 116.0735 110.2181 161.0763 101.915 110.4246 106.5711 105.9377 101.9073 106.818 162.3911 106.5818 105.7408 104.8209 106.7646 110.7863 105.1225 104.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 5 5 11 5 5 11 6 7 12 6 7 12 13 11 19 13 11 19 9 4 1 9 4 1 -1 -1 -1 -2 -2 -2 174.4967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6816 165.5989 182.93 186.3125 183.523 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 6 14 13 13 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 11 11 11 11 13 13 16 16 16 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 19 19 19 19 16 16 21 21 21 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 8 20 8 20 21 21 10 22 10 -124.3741 110.6248 -7.2196 76.2643 -150.7024 -41.2587 91.7746 -160.4192 -27.386 -28.6401 -50.2364 61.9971 83.1095 -164.6571 69.5431 -41.0601 -64.2429 -174.8461 -161.8518 57.4521 -51.459 -55.3518 -164.2628 -2.8033 -113.7135 -94.2815 18.3017 -112.5833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 690.2969970042 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 64 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00135 0.00280 0.00423 0.00427 0.00523 0.00653 0.00988 0.01304 0.01622 0.02004 0.02780 0.02977 0.03192 0.03474 0.03918 0.04007 0.05117 0.05224 0.05830 0.06465 0.06840 0.07133 0.07749 0.08431 0.09595 0.10324 0.11174 0.11723 0.11894 0.13173 0.13224 0.14460 0.16069 0.16898 0.17339 0.19045 0.19947 0.22158 0.24145 0.29199 0.34100 0.39156 0.41013 0.43811 0.45613 0.50137 0.50848 0.51116 0.53799 0.53985 0.54828 0.55220 0.55624 0.55724 0.57295 0.58816 1.32537 1.65933 2.96337 -3.56013668e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.64253 2.69760 2.58601 2.87983 3.25331 1.93084 1.91896 2.92396 2.94397 1.81725 1.85065 1.81684 1.86245 1.81961 3.27291 1.83586 1.85542 3.37085 1.81895 1.84773 1.83777 1.90181 1.99286 1.86744 1.93686 1.88233 1.87811 2.33424 1.98587 1.95987 1.92413 2.87257 1.90052 1.96677 1.87244 1.86554 1.82184 1.85057 2.77503 1.86045 2.08704 1.86330 1.94683 2.21441 1.85967 1.77964 3.04040 3.12714 2.97614 3.21396 3.25256 3.26297 -1.70121 2.37311 0.32005 1.10688 -2.97527 -0.93681 1.26423 -3.02743 -0.82639 -0.26440 -1.53086 0.52064 0.66132 2.71282 1.08464 -0.85002 -1.10250 -3.03716 2.95342 -1.86865 0.27020 2.31088 -1.83345 0.43720 -1.52958 -2.31504 -0.19386 -2.12118 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00007 0.00001 -0.00000 -0.00001 -0.00000 0.00008 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00021 -0.00001 -0.00001 0.00007 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00006 0.00003 -0.00016 0.00001 0.00012 0.00010 -0.00014 -0.00002 0.00008 -0.00001 0.00002 -0.00019 -0.00001 -0.00007 0.00004 -0.00030 0.00024 0.00000 0.00018 0.00001 -0.00017 0.00002 -0.00003 0.00004 -0.00006 -0.00006 -0.00010 -0.00004 0.00009 -0.00002 0.00006 -0.00005 0.00009 -0.00002 -0.00054 -0.00012 -0.00019 -0.00022 -0.00029 -0.00008 -0.00013 0.00012 0.00007 0.00065 0.00035 0.00009 0.00048 0.00022 0.00014 0.00005 -0.00048 -0.00012 -0.00035 -0.00002 -0.00002 0.00003 0.00004 -0.00018 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00015 0.00001 -0.00001 0.00012 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00013 -0.00000 -0.00006 0.00002 0.00004 -0.00008 -0.00003 -0.00002 0.00006 -0.00009 0.00002 -0.00003 0.00001 -0.00010 0.00001 0.00010 -0.00002 0.00001 0.00018 0.00007 -0.00004 0.00004 0.00002 0.00007 0.00019 -0.00036 -0.00039 -0.00034 0.00039 0.00037 0.00037 0.00035 0.00038 0.00036 0.00013 0.00012 0.00001 0.00006 -0.00005 -0.00014 -0.00015 -0.00011 -0.00013 0.00020 -0.00011 -0.00011 -0.00005 -0.00006 -0.00040 -0.00043 0.00023 0.00040 -0.00017 -0.00006 -0.00005 0.00004 0.00011 -0.00018 0.00000 -0.00001 -0.00003 0.00011 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00036 0.00000 -0.00002 0.00020 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00008 0.00007 0.00002 -0.00022 0.00003 0.00016 0.00003 -0.00017 -0.00004 0.00014 -0.00010 0.00004 -0.00022 0.00000 -0.00017 0.00005 -0.00020 0.00022 0.00001 0.00036 0.00008 -0.00021 0.00006 -0.00000 0.00012 0.00013 -0.00042 -0.00048 -0.00038 0.00048 0.00035 0.00044 0.00030 0.00048 0.00035 -0.00040 0.00000 -0.00018 -0.00016 -0.00034 -0.00022 -0.00028 0.00001 -0.00006 0.00085 0.00025 -0.00002 0.00044 0.00017 -0.00026 -0.00039 -0.00025 0.00028 -0.00052 2.64247 2.69755 2.58605 2.87994 3.25313 1.93084 1.91895 2.92393 2.94407 1.81725 1.85066 1.81684 1.86243 1.81962 3.27327 1.83586 1.85541 3.37105 1.81895 1.84773 1.83777 1.90185 1.99289 1.86746 1.93687 1.88231 1.87803 2.33431 1.98589 1.95965 1.92415 2.87273 1.90055 1.96660 1.87239 1.86568 1.82174 1.85060 2.77481 1.86046 2.08687 1.86335 1.94663 2.21463 1.85967 1.78000 3.04049 3.12693 2.97620 3.21395 3.25268 3.26310 -1.70163 2.37263 0.31967 1.10736 -2.97492 -0.93638 1.26453 -3.02695 -0.82605 -0.26480 -1.53086 0.52046 0.66116 2.71247 1.08442 -0.85030 -1.10249 -3.03721 2.95427 -1.86841 0.27018 2.31132 -1.83328 0.43694 -1.52996 -2.31528 -0.19358 -2.12170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.001085 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.780173e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 9 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 22 1.3984 1.4275 1.3685 1.5239 1.7216 1.0218 1.0155 1.5473 1.5579 0.9616 0.9793 0.9614 0.9856 0.9629 1.7319 0.9715 0.9818 1.7838 0.9625 0.9778 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 13 9 8 8 12 10 10 16 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 16 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 21 18 12 20 20 16 22 22 108.9658 114.1827 106.9962 110.974 107.8498 107.6076 133.7423 113.782 112.2921 110.2444 164.5862 108.8921 112.6876 107.2828 106.8878 104.3838 106.0296 158.9973 106.5962 119.5787 106.7591 111.5451 126.8764 106.551 101.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 5 5 11 5 5 6 7 12 6 7 13 11 19 13 11 9 4 1 9 4 -1 -1 -1 -2 -2 174.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1719 170.5202 184.1462 186.3579 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 6 14 13 13 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 11 11 11 11 13 13 16 16 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 19 19 19 19 16 16 21 21 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 8 20 8 20 21 21 10 22 -97.4723 135.9694 18.3375 63.4193 -170.4704 -53.6753 72.4349 -173.4591 -47.3489 -15.1488 -87.7118 29.8304 37.8908 155.433 62.1451 -48.7025 -63.1687 -174.0162 169.2185 -107.0659 15.4815 132.4037 -105.049 25.0497 -87.6383 -132.6418 -11.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0228601735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.695,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5944;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; 0.000000 1.382518 0.000000 1.418740 2.270039 0.000000 1.369682 2.308759 2.279819 0.000000 1.517351 2.342454 2.399330 2.330716 0.000000 2.187200 2.790818 2.615688 3.248966 1.029204 0.000000 2.175115 3.227569 2.948119 2.468319 1.028240 1.687603 0.000000 3.321327 4.663381 2.903106 2.969750 3.608730 4.047168 3.204105 0.000000 2.903877 3.813747 1.763776 3.727633 3.099570 2.824981 3.399661 2.883579 0.000000 4.205282 3.426577 4.367334 5.510417 4.110979 3.567962 5.088899 7.008744 4.825374 0.000000 3.433809 4.613680 4.005421 3.263193 2.516249 3.014135 1.491466 3.027167 4.141442 6.532732 0.000000 3.474044 4.792279 3.715850 3.257222 2.851210 3.280987 1.952426 2.168738 3.645722 6.793909 0.989112 0.000000 3.426917 3.802633 3.378969 4.621330 2.525045 1.499436 3.060615 4.936974 2.932097 3.189126 4.142982 4.290659 0.000000 3.642947 4.227655 3.244263 4.770381 2.919213 1.994521 3.304656 4.527190 2.310915 3.837660 4.191735 4.123225 0.966429 0.000000 3.715191 4.835667 4.460411 3.208407 3.008569 3.703754 2.036308 3.316985 4.857749 7.092189 0.960388 1.562863 4.964371 5.076769 0.000000 3.437528 3.484574 3.328470 4.758450 2.872973 1.954745 3.635826 5.399709 3.114768 2.286425 4.884549 5.019240 0.982302 1.564687 5.638074 0.000000 3.708066 4.672030 2.700648 4.473156 3.593327 3.172952 3.717789 3.116193 0.970930 5.344234 4.218376 3.659793 2.998785 2.162343 5.029673 3.371417 0.000000 4.449833 5.320909 3.264585 5.203758 4.495132 4.052416 4.663552 3.669462 1.547284 5.787125 5.132976 4.507177 3.704467 2.812672 5.924998 3.940592 0.959100 0.000000 3.763524 5.135435 3.381357 3.582224 3.671871 3.959719 3.114806 0.961306 2.945294 7.149884 2.668893 1.700672 4.709043 4.235014 3.128667 5.315776 2.890702 3.499019 0.000000 3.704523 5.009796 3.070874 3.867752 3.558420 3.604668 3.186177 1.531455 2.183409 6.617178 3.048671 2.188332 4.086768 3.481005 3.708230 4.676281 1.957261 2.563336 0.971355 0.000000 3.647953 3.056651 3.570079 4.997018 3.685909 3.115201 4.660530 6.243868 3.932910 0.959648 6.082354 6.220848 2.715069 3.192354 6.685892 1.762483 4.479832 4.880890 6.402159 5.825707 0.000000 2.913472 2.156323 2.965134 4.212026 3.249764 2.937218 4.265470 5.753869 3.738591 1.528119 5.725628 5.855904 3.008968 3.469161 6.230599 2.207421 4.448020 4.909001 6.032330 5.563652 0.964921 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2436,-1.2107,-.3681;1.4895,-1.8095,-.3883;.2268,-.1865,-1.3497;-.7952,-2.0762,-.5866;.0487,-.5996,1.0071;.5466,.2793,1.2042;-.9216,-.5412,1.3422;-2.6571,.1358,-1.2647;-.1362,1.5355,-1.2323;4.0748,.1665,.6854;-2.3562,-.358,1.7068;-2.7152,.0928,.9029;1.288,1.5765,1.3304;.8236,2.2041,.7607;-2.7986,-1.2085,1.7644;2.1396,1.3672,.8877;-.5166,2.3753,-.9276;-.3997,3.004,-1.6423;-2.9245,.8042,-.6276;-2.2549,1.5036,-.7054;3.434,.5064,.0571;3.0021,-.2747,-.3094; 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0.000000 1.398368 0.000000 1.427509 2.300162 0.000000 1.368458 2.322912 2.304112 0.000000 1.523941 2.350247 2.386173 2.335969 0.000000 2.149930 2.653553 2.617072 3.243596 1.021755 0.000000 2.127817 3.243775 2.732315 2.513999 1.015470 1.671289 0.000000 5.434788 6.547176 4.880440 5.974963 4.642459 4.371007 4.006636 0.000000 2.898277 3.628047 1.721577 3.888772 3.121373 2.833259 3.283793 3.809212 0.000000 4.369994 3.311275 4.727254 5.561876 4.421776 3.887760 5.400495 7.762738 5.014244 0.000000 3.414181 4.689878 3.671408 3.398290 2.570005 3.058004 1.557880 3.296543 3.919772 6.903791 0.000000 3.780541 5.069865 3.675064 3.959067 3.007478 3.246791 2.095855 2.359805 3.507757 7.076321 0.985566 0.000000 3.394226 3.554306 3.415726 4.649205 2.564335 1.547294 3.091385 4.419281 2.920598 3.438452 4.216355 4.117545 0.000000 3.572400 3.893717 3.192818 4.826846 2.969303 2.052137 3.345530 3.913993 2.244445 3.950196 4.265013 3.960526 0.971493 0.000000 3.560407 4.902865 3.808688 3.188474 3.071596 3.740216 2.123992 3.884502 4.294849 7.459500 0.962896 1.569197 5.001304 5.009503 0.000000 3.468811 3.240418 3.547573 4.798747 2.945195 2.028037 3.689838 5.340731 3.253255 2.482840 4.981748 4.956851 0.981848 1.560323 5.695635 0.000000 3.735662 4.429331 2.678352 4.752994 3.649604 3.159231 3.718496 3.282745 0.979322 5.337098 4.182267 3.596744 2.853312 1.974149 4.681488 3.316986 0.000000 4.434113 5.008808 3.221861 5.437774 4.534922 4.041316 4.646980 3.864082 1.556936 5.699037 5.074771 4.442142 3.582731 2.651599 5.507360 3.894700 0.962546 0.000000 4.653736 5.834371 4.047144 5.127159 4.032542 3.895319 3.384308 0.961646 3.123101 7.363175 2.705097 1.731950 4.174438 3.659263 3.192257 5.043733 2.789991 3.437077 0.000000 4.283025 5.344313 3.489441 4.960308 3.810139 3.527831 3.387468 1.556621 2.282490 6.676046 3.144552 2.280239 3.599951 2.935452 3.661655 4.391398 1.829361 2.469790 0.977778 0.000000 3.660315 2.771774 3.854342 4.935829 3.754831 3.179444 4.703957 6.914715 4.054933 0.961429 6.166879 6.270212 2.723228 3.119425 6.716301 1.783778 4.392174 4.763985 6.481980 5.766584 0.000000 2.894934 1.843714 3.257562 4.093387 3.255762 2.928889 4.242430 6.885825 3.851980 1.550103 5.745046 5.943987 2.965408 3.361444 6.187388 2.201580 4.387385 4.823562 6.341762 5.677967 0.972508 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7723,-1.234,-.3176;2.1511,-1.0182,-.2299;.2446,-.438,-1.3786;.4189,-2.5474,-.4681;.16,-.7385,.9871;.2767,.2646,1.1422;-.8182,-.9963,1.0758;-3.8348,1.5554,.411;-.5386,1.0938,-1.4414;3.9179,1.5846,.8039;-2.3444,-1.3091,1.0744;-2.8225,-.5637,.642;.508,1.7937,1.1938;.0293,2.1771,.4404;-2.559,-2.1095,.584;1.4628,1.9029,.9924;-1.0093,1.9233,-1.2191;-.9615,2.4843,-1.9998;-3.3566,.9029,-.1088;-2.6176,1.3742,-.5422;3.0794,1.5314,.3365;2.976,.6055,.0576; 0.9634790 0.6821916 0.5091034 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 1.77634777e-01 9.19099723e-01 -1.46311715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002623688 -0.001887845 -0.001364150 0.003038926 -0.005783130 0.005304813 -0.008876680 -0.001397238 0.001811905 0.002208575 0.005433717 -0.005625272 -0.001918341 -0.001506486 -0.001737285 0.002207246 0.002737507 -0.000401016 0.001168675 -0.000308826 0.003460314 0.001642363 0.002486574 0.002466557 0.003580510 0.001582080 0.002824148 0.002590623 -0.002623050 0.001440850 -0.000552621 -0.001156359 -0.001044715 -0.000617159 0.001266199 -0.000881667 0.000256457 -0.000839208 -0.000667805 -0.003478568 0.001152838 0.000610594 0.001438634 0.001544837 -0.002378969 -0.000752348 -0.000718865 0.001360287 0.001003258 -0.002238296 -0.004968165 -0.002813579 0.000219521 0.002085024 -0.000308184 -0.000899039 -0.002884776 -0.002536368 -0.001604103 0.002384792 -0.003373380 -0.000795227 -0.001263784 0.003468274 0.005334400 -0.000531682 0.008876680 0.002688178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551982935829 -783.551983310925 -0.000000375096 -783.551983305878 0.000000005047 -783.551983318592 -0.000000012714 -783.551983318688 -0.000000000096 -783.551983318698 -0.000000000010 -783.551983319 6 7.811804442675e+02 -3.221167489613e+03 9.755483908447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27826.100S Fri Sep 30 02:17:24 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.923579 -0.327853 -0.431719 -0.371178 -0.916728 0.524831 0.560684 0.266865 0.313279 0.270331 -0.685866 0.418464 -0.694722 0.330210 0.281953 0.393883 -0.641900 0.295595 -0.597560 0.355983 -0.561801 0.293672 -0.00000 -24.65504 -24.65180 -24.63962 -19.17460 -19.17105 -19.15219 -19.15066 -19.14652 -19.14244 -6.87136 -1.20811 -1.16650 -1.16198 -1.07604 -1.06105 -1.04606 -1.03941 -1.03226 -1.02541 -0.60000 -0.59756 -0.58524 -0.56910 -0.56603 -0.56322 -0.55266 -0.53248 -0.51053 -0.49964 -0.45597 -0.45184 -0.43605 -0.42478 -0.42243 -0.41394 -0.40673 -0.40245 -0.39315 -0.38377 -0.37674 -0.37317 -0.36544 -0.34923 -0.34520 -0.34427 -0.33743 -0.02128 0.00665 0.01529 0.03208 0.04969 0.05969 0.07342 0.08564 0.09456 0.10832 0.11322 0.12001 0.12942 0.13611 0.14056 0.15415 0.15568 0.15920 0.16454 0.17622 0.18558 0.18974 0.20466 0.20577 0.20995 0.22160 0.22821 0.23341 0.24079 0.24549 0.24972 0.25865 0.26826 0.27183 0.27308 0.28570 0.28725 0.29568 0.30382 0.30769 0.31850 0.32447 0.33716 0.34344 0.34820 0.35635 0.36463 0.38002 0.38636 0.40914 0.42400 0.43454 0.45397 0.47528 0.48766 0.49005 0.49875 0.51422 0.52057 0.52796 0.54284 0.55374 0.56065 0.56929 0.58128 0.59670 0.60630 0.61874 0.64254 0.65818 0.67528 0.76841 0.89211 0.91565 0.92303 0.94603 0.95808 0.97208 0.98448 1.00159 1.00716 1.01839 1.02698 1.03673 1.04974 1.05258 1.06495 1.07114 1.09446 1.10333 1.12112 1.16170 1.22788 1.23663 1.24144 1.26192 1.26751 1.28237 1.29803 1.30815 1.31547 1.32654 1.34238 1.35253 1.36379 1.36757 1.37206 1.38633 1.39034 1.40043 1.41088 1.43424 1.44883 1.44991 1.46709 1.47030 1.50182 1.50722 1.52809 1.55787 1.56690 1.58966 1.59064 1.61788 1.62303 1.66812 1.67907 1.71643 1.73523 1.73843 1.76663 1.80611 1.86150 1.94551 1.97357 1.99517 2.00104 2.00870 2.02657 2.05754 2.08913 2.15274 2.21773 2.25072 2.26247 2.26554 2.27657 2.30722 2.32135 2.37133 2.39829 2.44117 2.47114 2.48372 2.49581 2.56537 2.63055 2.66108 2.67006 2.70483 2.71411 2.77171 2.84255 2.85428 3.04739 3.08576 3.08907 3.09807 3.11423 3.12044 3.14322 3.15356 3.17987 3.19350 3.22391 3.26407 3.27597 3.28577 3.29308 3.29564 3.31909 3.42463 3.62161 3.67040 3.68035 3.69607 3.71213 3.77223 3.78089 3.79448 3.80185 3.81604 3.83416 3.83886 3.86262 3.87152 3.87440 3.89368 3.89610 3.90737 3.91705 3.97565 3.98259 4.08147 4.25081 4.26021 4.38868 4.64577 4.66001 4.95118 4.95668 4.97563 4.99136 5.01473 5.07435 5.32230 5.35552 5.36362 5.37722 5.42131 5.50111 5.61912 5.62695 5.63373 5.64973 5.66233 5.74976 6.30499 6.32792 6.35833 6.39653 6.42953 6.45644 6.46309 6.65483 6.66005 14.55265 49.85144 49.86018 49.86595 49.88698 49.91355 49.95230 66.82514 66.83949 66.85014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965468 -0.370832 -0.409481 -0.351633 -0.900072 0.520553 0.555943 0.276640 0.289518 0.284500 -0.675150 0.419905 -0.680248 0.324089 0.276277 0.383104 -0.630002 0.306155 -0.653282 0.374429 -0.609901 0.304020 -0.00000 -6.96248383e-01 1.69445407e+00 -1.52296973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7697 4.3069 -0.3871 4.6723 -47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574 8.7102 -2.8021 -5.9081 1.1037 4.2176 -5.0574 28.8650 19.7449 -23.0471 -31.0327 23.9324 26.3260 4.8086 13.0521 -12.1403 3.2617 -1062.8560 -832.4569 -330.5699 12.5323 24.4598 -4.8085 -49.4396 21.6327 -32.6743 -289.5482 -284.4137 -180.0719 57.0177 19.3511 -18.9350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5519833 5.965E-9 8.324E-6 0.7837171,-0.3664489,-0.4172683,-5.3972822,-0.3305412,-5.2657764 C01 [X(B1F3H12O6)] -1.8120896 -0.2753674 0.1401246 -0.000011761 0.000000953 0.000031357 0.000006459 0.000003563 -0.000007006 -0.000012667 -0.000003595 -0.000006242 0.000015166 0.000012651 -0.000015511 0.000002286 -0.000012732 -0.000012962 -0.000006008 0.000000304 0.000007364 0.000004227 0.000004264 -0.000004799 -0.000004444 -0.000002721 -0.000003333 0.000022033 -0.000004495 0.000000486 0.000002150 -0.000005853 0.000003960 -0.000007943 -0.000014470 0.000001078 0.000011108 0.000007379 -0.000003929 0.000010445 -0.000000010 -0.000002576 -0.000006803 0.000005866 0.000003520 0.000000303 0.000004755 -0.000000706 -0.000014378 -0.000001227 0.000000839 -0.000008855 0.000001309 -0.000006411 -0.000003163 0.000002900 0.000005508 -0.000007000 0.000005711 0.000006974 0.000003192 -0.000007693 0.000001775 -0.000002932 0.000000176 -0.000004601 0.000008585 0.000002963 0.000005213 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4215,.3094,.428;1.9651,-.5931,1.3474;.3286,.9938,1.0403;2.3265,1.1959,-.0896;.868,-.513,-.7295;.1032,-1.1361,-.4636;.5918,.0665,-1.5163;-3.2163,1.0234,-2.314;-1.3787,.7744,1.0134;.8261,-3.4491,2.5764;.0659,1.0304,-2.6215;-.8711,1.2625,-2.423;-1.0608,-1.9828,.1041;-1.7372,-1.3592,.4164;.5622,1.8545,-2.6625;-.687,-2.4027,.9091;-2.2916,.4979,.7917;-2.8492,.7776,1.5248;-2.4903,1.4287,-1.8309;-2.5661,1.1283,-.9036;.372,-2.6399,2.3248;1.0613,-1.9704,2.1754; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-BF3 CONF12 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4215,.3094,.428;1.9651,-.5931,1.3474;.3286,.9938,1.0403;2.3265,1.1959,-.0896;.868,-.513,-.7295;.1032,-1.1361,-.4636;.5918,.0665,-1.5163;-3.2163,1.0234,-2.314;-1.3787,.7744,1.0134;.8261,-3.4491,2.5764;.0659,1.0304,-2.6215;-.8711,1.2625,-2.423;-1.0608,-1.9828,.1041;-1.7372,-1.3592,.4164;.5622,1.8545,-2.6625;-.687,-2.4027,.9091;-2.2916,.4979,.7917;-2.8492,.7776,1.5248;-2.4903,1.4287,-1.8309;-2.5661,1.1283,-.9036;.372,-2.6399,2.3248;1.0613,-1.9704,2.1754; Optimization 6Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 9 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 22 1.3984 1.4275 1.3685 1.5239 1.7216 1.0218 1.0155 1.5473 1.5579 0.9616 0.9793 0.9614 0.9856 0.9629 1.7319 0.9715 0.9818 1.7838 0.9625 0.9778 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 13 9 8 8 12 10 10 16 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 16 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 21 18 12 20 20 16 22 22 108.9658 114.1827 106.9962 110.974 107.8498 107.6076 133.7423 113.782 112.2921 110.2444 164.5862 108.8921 112.6876 107.2828 106.8878 104.3838 106.0296 158.9973 106.5962 119.5787 106.7591 111.5451 126.8764 106.551 101.9658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 5 5 11 5 5 11 6 7 12 6 7 12 13 11 19 13 11 19 9 4 1 9 4 1 -1 -1 -1 -2 -2 -2 174.2023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1719 170.5202 184.1462 186.3579 186.9544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 6 14 13 13 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 11 11 11 11 13 13 16 16 16 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 19 19 19 19 16 16 21 21 21 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 8 20 8 20 21 21 10 22 10 -97.4723 135.9694 18.3375 63.4193 -170.4704 -53.6753 72.4349 -173.4591 -47.3489 -15.1488 -87.7118 29.8304 37.8908 155.433 62.1451 -48.7025 -63.1687 -174.0162 169.2185 -107.0659 15.4815 132.4037 -105.049 25.0497 -87.6383 -132.6418 -11.1073 -121.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00051 0.00092 0.00148 0.00320 0.00340 0.00383 0.00686 0.00742 0.01079 0.01134 0.01356 0.01529 0.01543 0.01695 0.02012 0.02146 0.02401 0.02535 0.02731 0.02776 0.02886 0.03196 0.03695 0.04030 0.05098 0.05765 0.05937 0.06954 0.07219 0.08265 0.08915 0.09767 0.10243 0.11325 0.12046 0.12847 0.13911 0.15700 0.17450 0.22675 0.24376 0.27062 0.30415 0.36344 0.37808 0.41133 0.45130 0.46827 0.47042 0.48296 0.49142 0.49777 0.53732 0.53967 0.54170 0.54272 0.94292 1.09825 1.85124 Angle between quadratic step and forces= 80.72 degrees. 1 2 3 0.00076299 0.00000108 0.00000000 0.00000074 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.64253 2.69760 2.58601 2.87983 3.25331 1.93084 1.91896 2.92396 2.94397 1.81725 1.85065 1.81684 1.86245 1.81961 3.27291 1.83586 1.85542 3.37085 1.81895 1.84773 1.83777 1.90181 1.99286 1.86744 1.93686 1.88233 1.87811 2.33424 1.98587 1.95987 1.92413 2.87257 1.90052 1.96677 1.87244 1.86554 1.82184 1.85057 2.77503 1.86045 2.08704 1.86330 1.94683 2.21441 1.85967 1.77964 3.04040 3.12714 2.97614 3.21396 3.25256 3.26297 -1.70121 2.37311 0.32005 1.10688 -2.97527 -0.93681 1.26423 -3.02743 -0.82639 -0.26440 -1.53086 0.52064 0.66132 2.71282 1.08464 -0.85002 -1.10250 -3.03716 2.95342 -1.86865 0.27020 2.31088 -1.83345 0.43720 -1.52958 -2.31504 -0.19386 -2.12118 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00010 0.00012 -0.00063 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00002 0.00053 0.00002 -0.00004 0.00048 0.00001 0.00001 -0.00000 0.00006 0.00003 0.00005 0.00002 -0.00005 -0.00011 0.00030 -0.00004 -0.00018 -0.00001 0.00041 0.00005 -0.00030 -0.00004 0.00026 -0.00008 0.00010 -0.00044 0.00002 -0.00020 -0.00000 -0.00004 0.00037 0.00004 0.00073 0.00021 -0.00024 -0.00003 -0.00002 0.00008 0.00051 -0.00140 -0.00149 -0.00134 0.00122 0.00102 0.00115 0.00095 0.00121 0.00101 0.00045 0.00034 0.00009 0.00011 -0.00014 -0.00038 -0.00058 -0.00019 -0.00039 0.00094 -0.00006 -0.00037 0.00026 -0.00005 -0.00214 -0.00244 0.00126 0.00232 -0.00107 -0.00009 -0.00001 0.00010 0.00012 -0.00063 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00002 0.00053 0.00002 -0.00004 0.00048 0.00001 0.00001 -0.00000 0.00006 0.00003 0.00005 0.00002 -0.00005 -0.00011 0.00030 -0.00004 -0.00018 -0.00001 0.00041 0.00005 -0.00030 -0.00004 0.00026 -0.00008 0.00010 -0.00044 0.00002 -0.00020 -0.00000 -0.00004 0.00037 0.00004 0.00073 0.00021 -0.00024 -0.00003 -0.00002 0.00008 0.00051 -0.00140 -0.00149 -0.00134 0.00122 0.00102 0.00115 0.00095 0.00121 0.00101 0.00045 0.00034 0.00009 0.00011 -0.00014 -0.00038 -0.00058 -0.00019 -0.00039 0.00094 -0.00006 -0.00037 0.00026 -0.00005 -0.00214 -0.00244 0.00126 0.00232 -0.00107 2.64244 2.69759 2.58611 2.87995 3.25268 1.93085 1.91897 2.92395 2.94399 1.81726 1.85069 1.81685 1.86242 1.81963 3.27344 1.83587 1.85538 3.37134 1.81896 1.84774 1.83777 1.90187 1.99289 1.86749 1.93688 1.88228 1.87800 2.33454 1.98583 1.95968 1.92411 2.87299 1.90057 1.96647 1.87239 1.86581 1.82176 1.85066 2.77459 1.86047 2.08684 1.86330 1.94678 2.21478 1.85971 1.78037 3.04062 3.12689 2.97611 3.21394 3.25264 3.26348 -1.70261 2.37162 0.31871 1.10809 -2.97425 -0.93566 1.26517 -3.02622 -0.82538 -0.26395 -1.53052 0.52073 0.66143 2.71268 1.08426 -0.85060 -1.10269 -3.03755 2.95437 -1.86871 0.26983 2.31114 -1.83350 0.43506 -1.53202 -2.31378 -0.19153 -2.12225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.002157 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.275346e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9085380438 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218668616 0.000000 1.398368 0.000000 1.427509 2.300162 0.000000 1.368458 2.322912 2.304112 0.000000 1.523941 2.350247 2.386173 2.335969 0.000000 2.149930 2.653553 2.617072 3.243596 1.021755 0.000000 2.127817 3.243775 2.732315 2.513999 1.015470 1.671289 0.000000 5.434788 6.547176 4.880440 5.974963 4.642459 4.371007 4.006636 0.000000 2.898277 3.628047 1.721577 3.888772 3.121373 2.833259 3.283793 3.809212 0.000000 4.369994 3.311275 4.727254 5.561876 4.421776 3.887760 5.400495 7.762738 5.014244 0.000000 3.414181 4.689878 3.671408 3.398290 2.570005 3.058004 1.557880 3.296543 3.919772 6.903791 0.000000 3.780541 5.069865 3.675064 3.959067 3.007478 3.246791 2.095855 2.359805 3.507757 7.076321 0.985566 0.000000 3.394226 3.554306 3.415726 4.649205 2.564335 1.547294 3.091385 4.419281 2.920598 3.438452 4.216355 4.117545 0.000000 3.572400 3.893717 3.192818 4.826846 2.969303 2.052137 3.345530 3.913993 2.244445 3.950196 4.265013 3.960526 0.971493 0.000000 3.560407 4.902865 3.808688 3.188474 3.071596 3.740216 2.123992 3.884502 4.294849 7.459500 0.962896 1.569197 5.001304 5.009503 0.000000 3.468811 3.240418 3.547573 4.798747 2.945195 2.028037 3.689838 5.340731 3.253255 2.482840 4.981748 4.956851 0.981848 1.560323 5.695635 0.000000 3.735662 4.429331 2.678352 4.752994 3.649604 3.159231 3.718496 3.282745 0.979322 5.337098 4.182267 3.596744 2.853312 1.974149 4.681488 3.316986 0.000000 4.434113 5.008808 3.221861 5.437774 4.534922 4.041316 4.646980 3.864082 1.556936 5.699037 5.074771 4.442142 3.582731 2.651599 5.507360 3.894700 0.962546 0.000000 4.653736 5.834371 4.047144 5.127159 4.032542 3.895319 3.384308 0.961646 3.123101 7.363175 2.705097 1.731950 4.174438 3.659263 3.192257 5.043733 2.789991 3.437077 0.000000 4.283025 5.344313 3.489441 4.960308 3.810139 3.527831 3.387468 1.556621 2.282490 6.676046 3.144552 2.280239 3.599951 2.935452 3.661655 4.391398 1.829361 2.469790 0.977778 0.000000 3.660315 2.771774 3.854342 4.935829 3.754831 3.179444 4.703957 6.914715 4.054933 0.961429 6.166879 6.270212 2.723228 3.119425 6.716301 1.783778 4.392174 4.763985 6.481980 5.766584 0.000000 2.894934 1.843714 3.257562 4.093387 3.255762 2.928889 4.242430 6.885825 3.851980 1.550103 5.745046 5.943987 2.965408 3.361444 6.187388 2.201580 4.387385 4.823562 6.341762 5.677967 0.972508 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7723,-1.234,-.3176;2.1511,-1.0182,-.2299;.2446,-.438,-1.3786;.4189,-2.5474,-.4681;.16,-.7385,.9871;.2767,.2646,1.1422;-.8182,-.9963,1.0758;-3.8348,1.5554,.411;-.5386,1.0938,-1.4414;3.9179,1.5846,.8039;-2.3444,-1.3091,1.0744;-2.8225,-.5637,.642;.508,1.7937,1.1938;.0293,2.1771,.4404;-2.559,-2.1095,.584;1.4628,1.9029,.9924;-1.0093,1.9233,-1.2191;-.9615,2.4843,-1.9998;-3.3566,.9029,-.1088;-2.6176,1.3742,-.5422;3.0794,1.5314,.3365;2.976,.6055,.0576; 0.9634790 0.6821916 0.5091034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983318692 -783.551983319 1 7.811804403859e+02 -3.221167478371e+03 9.755483834842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.06D+00 1.79D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.12D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.18D-07 3.91D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-10 1.14D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.51D-13 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.350 1.476 68.630 0.169 -1.143 57.688 80.236 0.933 81.090 0.586 -0.677 71.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3397.400S Fri Sep 30 02:25:23 2022 -24.65504 -24.65180 -24.63962 -19.17459 -19.17105 -19.15219 -19.15066 -19.14652 -19.14244 -6.87136 -1.20811 -1.16650 -1.16198 -1.07604 -1.06105 -1.04606 -1.03941 -1.03226 -1.02541 -0.60000 -0.59756 -0.58524 -0.56910 -0.56603 -0.56322 -0.55266 -0.53248 -0.51053 -0.49964 -0.45597 -0.45184 -0.43605 -0.42478 -0.42243 -0.41394 -0.40673 -0.40245 -0.39315 -0.38377 -0.37674 -0.37317 -0.36544 -0.34923 -0.34520 -0.34427 -0.33743 -0.02128 0.00665 0.01529 0.03208 0.04969 0.05969 0.07342 0.08564 0.09456 0.10832 0.11322 0.12001 0.12942 0.13611 0.14056 0.15415 0.15568 0.15920 0.16454 0.17622 0.18558 0.18974 0.20466 0.20577 0.20995 0.22160 0.22821 0.23341 0.24079 0.24549 0.24972 0.25865 0.26826 0.27183 0.27308 0.28570 0.28725 0.29568 0.30382 0.30769 0.31850 0.32447 0.33716 0.34344 0.34820 0.35635 0.36463 0.38002 0.38636 0.40914 0.42400 0.43454 0.45397 0.47528 0.48766 0.49005 0.49875 0.51422 0.52057 0.52796 0.54284 0.55374 0.56065 0.56929 0.58128 0.59670 0.60630 0.61874 0.64254 0.65818 0.67528 0.76841 0.89211 0.91565 0.92303 0.94603 0.95808 0.97208 0.98448 1.00159 1.00716 1.01839 1.02698 1.03673 1.04974 1.05258 1.06495 1.07114 1.09446 1.10333 1.12112 1.16170 1.22788 1.23663 1.24144 1.26192 1.26751 1.28237 1.29803 1.30815 1.31547 1.32654 1.34238 1.35253 1.36379 1.36757 1.37206 1.38633 1.39034 1.40043 1.41088 1.43424 1.44883 1.44991 1.46709 1.47030 1.50182 1.50722 1.52809 1.55787 1.56690 1.58966 1.59064 1.61788 1.62303 1.66812 1.67907 1.71643 1.73523 1.73843 1.76663 1.80611 1.86150 1.94551 1.97357 1.99517 2.00104 2.00870 2.02657 2.05754 2.08913 2.15274 2.21773 2.25072 2.26247 2.26554 2.27657 2.30722 2.32135 2.37133 2.39829 2.44117 2.47114 2.48372 2.49581 2.56537 2.63055 2.66108 2.67006 2.70483 2.71411 2.77171 2.84255 2.85428 3.04739 3.08576 3.08907 3.09807 3.11423 3.12044 3.14322 3.15356 3.17987 3.19350 3.22391 3.26407 3.27597 3.28577 3.29308 3.29564 3.31909 3.42463 3.62161 3.67040 3.68035 3.69607 3.71213 3.77223 3.78089 3.79448 3.80185 3.81604 3.83416 3.83886 3.86262 3.87152 3.87440 3.89368 3.89610 3.90737 3.91705 3.97565 3.98259 4.08147 4.25081 4.26021 4.38868 4.64577 4.66001 4.95118 4.95668 4.97563 4.99136 5.01473 5.07435 5.32230 5.35552 5.36362 5.37722 5.42131 5.50111 5.61912 5.62695 5.63373 5.64973 5.66233 5.74976 6.30499 6.32792 6.35833 6.39653 6.42953 6.45644 6.46309 6.65483 6.66005 14.55265 49.85144 49.86018 49.86595 49.88698 49.91355 49.95230 66.82514 66.83949 66.85014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965468 -0.370832 -0.409481 -0.351633 -0.900071 0.520553 0.555943 0.276640 0.289518 0.284500 -0.675150 0.419905 -0.680248 0.324089 0.276277 0.383103 -0.630002 0.306155 -0.653282 0.374429 -0.609901 0.304020 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.965468 -0.370832 -0.409481 -0.351633 0.176424 0.021032 0.026944 -0.034329 -0.002214 -0.021381 -0.00000 -6.96248735e-01 1.69445400e+00 -1.52296988e-01 7.23502183e+01 1.47649188e+00 6.86299942e+01 1.68949629e-01 -1.14275547e+00 5.76875932e+01 -6.8079 -1.6281 0.0007 0.0008 0.0012 2.1107 28.1157 39.0476 42.5636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1153 39.0463 42.5593 61.9314 63.9844 94.7660 102.9982 164.6323 176.6597 197.2704 211.0770 218.1523 221.2424 238.8532 243.6088 267.1080 281.5894 340.3179 358.0994 358.9033 369.3273 388.2393 406.0814 435.5404 488.6418 496.4264 510.0040 536.3345 569.8843 586.6687 661.0070 722.4825 734.2198 774.6985 860.0267 898.8517 908.2363 1014.6259 1069.3824 1119.8070 1188.3501 1340.1056 1634.1930 1635.4643 1645.4014 1664.1098 1678.0264 1771.8075 2737.2095 2897.1934 3417.8128 3497.0910 3541.4334 3584.3262 3683.6885 3706.7299 3867.4796 3875.5263 3885.1454 3892.8805 6.2329 6.6837 6.2869 6.3713 4.9615 7.7850 8.3660 6.4642 4.7205 5.5333 1.4612 1.5831 1.6152 5.9282 5.6940 6.1244 5.9712 1.1779 1.2264 2.0279 1.7726 3.3459 1.1503 1.2175 2.8922 8.7874 4.8643 1.4352 1.1713 1.0877 1.0947 1.0655 11.0433 1.0460 1.1160 1.5940 2.1597 4.8940 1.0997 3.1272 1.1826 1.4410 1.0792 1.0799 1.0755 1.0712 1.0709 1.0601 1.1052 1.0574 1.0637 1.0617 1.0608 1.0598 1.0558 1.0689 1.0674 1.0686 1.0692 1.0721 0.0029 0.0060 0.0067 0.0144 0.0120 0.0412 0.0523 0.1032 0.0868 0.1269 0.0384 0.0444 0.0466 0.1993 0.1991 0.2574 0.2790 0.0804 0.0927 0.1539 0.1425 0.2971 0.1118 0.1361 0.4069 1.2759 0.7455 0.2432 0.2241 0.2206 0.2818 0.3277 3.5075 0.3699 0.4864 0.7588 1.0496 2.9684 0.7409 2.3104 0.9839 1.5248 1.6981 1.7019 1.7156 1.7477 1.7766 1.9607 4.8786 5.2293 7.3211 7.6502 7.8387 8.0222 8.4413 8.6533 9.4065 9.4565 9.5088 9.5722 0.6688 2.1952 1.0540 4.1038 1.4851 1.6979 2.6106 12.4674 8.7804 5.4475 93.9656 31.0915 97.2134 50.1713 44.0595 23.4391 16.0480 103.1792 163.4836 29.5764 40.4455 8.8679 46.4005 13.8991 8.6019 0.7887 0.9370 25.5933 180.5045 180.4600 192.8008 148.2413 12.8890 74.6568 266.1062 190.2841 188.7403 361.9261 59.8387 267.7063 383.6633 185.3545 81.6847 69.8334 33.6969 31.4028 43.1333 62.8164 2215.0411 1259.9612 753.2877 516.3681 851.9696 378.4769 371.9771 431.5509 96.2425 103.0160 89.0024 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4215,.3094,.428;1.9651,-.5931,1.3474;.3286,.9938,1.0403;2.3265,1.1959,-.0896;.868,-.513,-.7295;.1032,-1.1361,-.4636;.5918,.0665,-1.5163;-3.2163,1.0234,-2.314;-1.3787,.7744,1.0134;.8261,-3.4491,2.5764;.0659,1.0304,-2.6215;-.8711,1.2625,-2.423;-1.0608,-1.9828,.1041;-1.7372,-1.3592,.4164;.5622,1.8545,-2.6625;-.687,-2.4027,.9091;-2.2916,.4979,.7917;-2.8492,.7776,1.5248;-2.4903,1.4287,-1.8309;-2.5661,1.1283,-.9036;.372,-2.6399,2.3248;1.0613,-1.9704,2.1754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9085380438 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218668616 0.000000 1.398368 0.000000 1.427509 2.300162 0.000000 1.368458 2.322912 2.304112 0.000000 1.523941 2.350247 2.386173 2.335969 0.000000 2.149930 2.653553 2.617072 3.243596 1.021755 0.000000 2.127817 3.243775 2.732315 2.513999 1.015470 1.671289 0.000000 5.434788 6.547176 4.880440 5.974963 4.642459 4.371007 4.006636 0.000000 2.898277 3.628047 1.721577 3.888772 3.121373 2.833259 3.283793 3.809212 0.000000 4.369994 3.311275 4.727254 5.561876 4.421776 3.887760 5.400495 7.762738 5.014244 0.000000 3.414181 4.689878 3.671408 3.398290 2.570005 3.058004 1.557880 3.296543 3.919772 6.903791 0.000000 3.780541 5.069865 3.675064 3.959067 3.007478 3.246791 2.095855 2.359805 3.507757 7.076321 0.985566 0.000000 3.394226 3.554306 3.415726 4.649205 2.564335 1.547294 3.091385 4.419281 2.920598 3.438452 4.216355 4.117545 0.000000 3.572400 3.893717 3.192818 4.826846 2.969303 2.052137 3.345530 3.913993 2.244445 3.950196 4.265013 3.960526 0.971493 0.000000 3.560407 4.902865 3.808688 3.188474 3.071596 3.740216 2.123992 3.884502 4.294849 7.459500 0.962896 1.569197 5.001304 5.009503 0.000000 3.468811 3.240418 3.547573 4.798747 2.945195 2.028037 3.689838 5.340731 3.253255 2.482840 4.981748 4.956851 0.981848 1.560323 5.695635 0.000000 3.735662 4.429331 2.678352 4.752994 3.649604 3.159231 3.718496 3.282745 0.979322 5.337098 4.182267 3.596744 2.853312 1.974149 4.681488 3.316986 0.000000 4.434113 5.008808 3.221861 5.437774 4.534922 4.041316 4.646980 3.864082 1.556936 5.699037 5.074771 4.442142 3.582731 2.651599 5.507360 3.894700 0.962546 0.000000 4.653736 5.834371 4.047144 5.127159 4.032542 3.895319 3.384308 0.961646 3.123101 7.363175 2.705097 1.731950 4.174438 3.659263 3.192257 5.043733 2.789991 3.437077 0.000000 4.283025 5.344313 3.489441 4.960308 3.810139 3.527831 3.387468 1.556621 2.282490 6.676046 3.144552 2.280239 3.599951 2.935452 3.661655 4.391398 1.829361 2.469790 0.977778 0.000000 3.660315 2.771774 3.854342 4.935829 3.754831 3.179444 4.703957 6.914715 4.054933 0.961429 6.166879 6.270212 2.723228 3.119425 6.716301 1.783778 4.392174 4.763985 6.481980 5.766584 0.000000 2.894934 1.843714 3.257562 4.093387 3.255762 2.928889 4.242430 6.885825 3.851980 1.550103 5.745046 5.943987 2.965408 3.361444 6.187388 2.201580 4.387385 4.823562 6.341762 5.677967 0.972508 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7723,-1.234,-.3176;2.1511,-1.0182,-.2299;.2446,-.438,-1.3786;.4189,-2.5474,-.4681;.16,-.7385,.9871;.2767,.2646,1.1422;-.8182,-.9963,1.0758;-3.8348,1.5554,.411;-.5386,1.0938,-1.4414;3.9179,1.5846,.8039;-2.3444,-1.3091,1.0744;-2.8225,-.5637,.642;.508,1.7937,1.1938;.0293,2.1771,.4404;-2.559,-2.1095,.584;1.4628,1.9029,.9924;-1.0093,1.9233,-1.2191;-.9615,2.4843,-1.9998;-3.3566,.9029,-.1088;-2.6176,1.3742,-.5422;3.0794,1.5314,.3365;2.976,.6055,.0576; 0.9634790 0.6821916 0.5091034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983318723 -783.551983319 1 7.811804455043e+02 -3.221167478684e+03 9.755483786785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54.900S Fri Sep 30 02:25:30 2022 -24.65504 -24.65180 -24.63962 -19.17460 -19.17105 -19.15219 -19.15066 -19.14652 -19.14244 -6.87136 -1.20811 -1.16650 -1.16198 -1.07604 -1.06105 -1.04606 -1.03941 -1.03226 -1.02541 -0.60000 -0.59756 -0.58524 -0.56910 -0.56603 -0.56322 -0.55266 -0.53248 -0.51053 -0.49964 -0.45597 -0.45184 -0.43605 -0.42478 -0.42243 -0.41394 -0.40673 -0.40245 -0.39315 -0.38377 -0.37674 -0.37317 -0.36544 -0.34923 -0.34520 -0.34427 -0.33743 -0.02128 0.00665 0.01529 0.03208 0.04969 0.05969 0.07342 0.08564 0.09456 0.10832 0.11322 0.12001 0.12942 0.13611 0.14056 0.15415 0.15568 0.15920 0.16454 0.17622 0.18558 0.18974 0.20466 0.20577 0.20995 0.22160 0.22821 0.23341 0.24079 0.24549 0.24972 0.25865 0.26826 0.27183 0.27308 0.28570 0.28725 0.29568 0.30382 0.30769 0.31850 0.32447 0.33716 0.34344 0.34820 0.35635 0.36463 0.38002 0.38636 0.40914 0.42400 0.43454 0.45397 0.47528 0.48766 0.49005 0.49875 0.51422 0.52057 0.52796 0.54284 0.55374 0.56065 0.56929 0.58128 0.59670 0.60630 0.61874 0.64254 0.65818 0.67528 0.76841 0.89211 0.91565 0.92303 0.94603 0.95808 0.97208 0.98448 1.00159 1.00716 1.01839 1.02698 1.03673 1.04974 1.05258 1.06495 1.07114 1.09446 1.10333 1.12112 1.16170 1.22788 1.23663 1.24144 1.26192 1.26751 1.28237 1.29803 1.30815 1.31547 1.32654 1.34238 1.35253 1.36379 1.36757 1.37206 1.38633 1.39034 1.40043 1.41088 1.43424 1.44883 1.44991 1.46709 1.47030 1.50182 1.50722 1.52809 1.55787 1.56690 1.58966 1.59064 1.61788 1.62303 1.66812 1.67907 1.71643 1.73523 1.73843 1.76663 1.80611 1.86150 1.94551 1.97357 1.99517 2.00104 2.00870 2.02657 2.05754 2.08913 2.15274 2.21773 2.25072 2.26247 2.26554 2.27657 2.30722 2.32135 2.37133 2.39829 2.44117 2.47114 2.48372 2.49581 2.56537 2.63055 2.66108 2.67006 2.70483 2.71411 2.77171 2.84255 2.85428 3.04739 3.08576 3.08907 3.09807 3.11423 3.12044 3.14322 3.15356 3.17987 3.19350 3.22391 3.26407 3.27597 3.28577 3.29308 3.29564 3.31909 3.42463 3.62161 3.67040 3.68035 3.69607 3.71213 3.77223 3.78089 3.79448 3.80185 3.81604 3.83416 3.83886 3.86262 3.87152 3.87440 3.89368 3.89610 3.90737 3.91705 3.97565 3.98259 4.08147 4.25081 4.26021 4.38868 4.64577 4.66001 4.95118 4.95668 4.97563 4.99136 5.01473 5.07435 5.32230 5.35552 5.36362 5.37722 5.42131 5.50111 5.61912 5.62695 5.63373 5.64973 5.66233 5.74976 6.30499 6.32792 6.35833 6.39653 6.42953 6.45644 6.46309 6.65483 6.66005 14.55265 49.85144 49.86018 49.86595 49.88698 49.91355 49.95230 66.82514 66.83949 66.85014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965468 -0.370832 -0.409481 -0.351633 -0.900072 0.520553 0.555943 0.276640 0.289518 0.284500 -0.675150 0.419905 -0.680248 0.324089 0.276277 0.383104 -0.630002 0.306155 -0.653282 0.374429 -0.609901 0.304020 -0.00000 -1.7697 4.3069 -0.3871 4.6723 -47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574 8.7102 -2.8021 -5.9081 1.1037 4.2176 -5.0574 28.8650 19.7449 -23.0471 -31.0327 23.9324 26.3260 4.8086 13.0521 -12.1403 3.2617 -1062.8560 -832.4569 -330.5699 12.5323 24.4598 -4.8085 -49.4396 21.6327 -32.6743 -289.5482 -284.4137 -180.0719 57.0178 19.3511 -18.9350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=1.303e-09 Dipole=-1.8120896,-0.2753673,0.1401245 Quadrupole=0.7837173,-0.3664493,-0.417268,-5.3972825,-0.3305402,-5.2657764 PG=C01 [X(B1F3H12O6)] 0 1.4214995165 0.3094008749 0.4279584128 0 1.9651088466 -0.5931137967 1.3474082874 0 0.3286440272 0.9938409129 1.0403223597 0 2.326509554 1.1958529895 -0.08957016 0 0.8680436488 -0.5129699405 -0.7295336818 0 0.103170844 -1.1360527733 -0.4635987418 0 0.5917943086 0.0665421578 -1.5163190722 0 -3.2162686789 1.0233631677 -2.3139901905 0 -1.3786831189 0.774442033 1.0133831673 0 0.8261103429 -3.4491111818 2.5764332015 0 0.0658934971 1.0303980629 -2.6214891498 0 -0.8711463579 1.2625333862 -2.4229714051 0 -1.0608245132 -1.9827550471 0.1041415757 0 -1.7372281795 -1.3592363553 0.4163939404 0 0.5622404573 1.8544904617 -2.6624899005 0 -0.6869674403 -2.4027125508 0.9090585063 0 -2.2916281896 0.4979231872 0.7917091852 0 -2.8492380871 0.7775679851 1.5247604457 0 -2.4902548477 1.4287219079 -1.8309249787 0 -2.5660884005 1.1282537465 -0.9035533135 0 0.3719822607 -2.639929657 2.324762451 0 1.0612937834 -1.9703687361 2.1753985042 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4215,.3094,.428;1.9651,-.5931,1.3474;.3286,.9938,1.0403;2.3265,1.1959,-.0896;.868,-.513,-.7295;.1032,-1.1361,-.4636;.5918,.0665,-1.5163;-3.2163,1.0234,-2.314;-1.3787,.7744,1.0134;.8261,-3.4491,2.5764;.0659,1.0304,-2.6215;-.8711,1.2625,-2.423;-1.0608,-1.9828,.1041;-1.7372,-1.3592,.4164;.5622,1.8545,-2.6625;-.687,-2.4027,.9091;-2.2916,.4979,.7917;-2.8492,.7776,1.5248;-2.4903,1.4287,-1.8309;-2.5661,1.1283,-.9036;.372,-2.6399,2.3248;1.0613,-1.9704,2.1754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9085380438 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218668616 0.000000 1.398368 0.000000 1.427509 2.300162 0.000000 1.368458 2.322912 2.304112 0.000000 1.523941 2.350247 2.386173 2.335969 0.000000 2.149930 2.653553 2.617072 3.243596 1.021755 0.000000 2.127817 3.243775 2.732315 2.513999 1.015470 1.671289 0.000000 5.434788 6.547176 4.880440 5.974963 4.642459 4.371007 4.006636 0.000000 2.898277 3.628047 1.721577 3.888772 3.121373 2.833259 3.283793 3.809212 0.000000 4.369994 3.311275 4.727254 5.561876 4.421776 3.887760 5.400495 7.762738 5.014244 0.000000 3.414181 4.689878 3.671408 3.398290 2.570005 3.058004 1.557880 3.296543 3.919772 6.903791 0.000000 3.780541 5.069865 3.675064 3.959067 3.007478 3.246791 2.095855 2.359805 3.507757 7.076321 0.985566 0.000000 3.394226 3.554306 3.415726 4.649205 2.564335 1.547294 3.091385 4.419281 2.920598 3.438452 4.216355 4.117545 0.000000 3.572400 3.893717 3.192818 4.826846 2.969303 2.052137 3.345530 3.913993 2.244445 3.950196 4.265013 3.960526 0.971493 0.000000 3.560407 4.902865 3.808688 3.188474 3.071596 3.740216 2.123992 3.884502 4.294849 7.459500 0.962896 1.569197 5.001304 5.009503 0.000000 3.468811 3.240418 3.547573 4.798747 2.945195 2.028037 3.689838 5.340731 3.253255 2.482840 4.981748 4.956851 0.981848 1.560323 5.695635 0.000000 3.735662 4.429331 2.678352 4.752994 3.649604 3.159231 3.718496 3.282745 0.979322 5.337098 4.182267 3.596744 2.853312 1.974149 4.681488 3.316986 0.000000 4.434113 5.008808 3.221861 5.437774 4.534922 4.041316 4.646980 3.864082 1.556936 5.699037 5.074771 4.442142 3.582731 2.651599 5.507360 3.894700 0.962546 0.000000 4.653736 5.834371 4.047144 5.127159 4.032542 3.895319 3.384308 0.961646 3.123101 7.363175 2.705097 1.731950 4.174438 3.659263 3.192257 5.043733 2.789991 3.437077 0.000000 4.283025 5.344313 3.489441 4.960308 3.810139 3.527831 3.387468 1.556621 2.282490 6.676046 3.144552 2.280239 3.599951 2.935452 3.661655 4.391398 1.829361 2.469790 0.977778 0.000000 3.660315 2.771774 3.854342 4.935829 3.754831 3.179444 4.703957 6.914715 4.054933 0.961429 6.166879 6.270212 2.723228 3.119425 6.716301 1.783778 4.392174 4.763985 6.481980 5.766584 0.000000 2.894934 1.843714 3.257562 4.093387 3.255762 2.928889 4.242430 6.885825 3.851980 1.550103 5.745046 5.943987 2.965408 3.361444 6.187388 2.201580 4.387385 4.823562 6.341762 5.677967 0.972508 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7723,-1.234,-.3176;2.1511,-1.0182,-.2299;.2446,-.438,-1.3786;.4189,-2.5474,-.4681;.16,-.7385,.9871;.2767,.2646,1.1422;-.8182,-.9963,1.0758;-3.8348,1.5554,.411;-.5386,1.0938,-1.4414;3.9179,1.5846,.8039;-2.3444,-1.3091,1.0744;-2.8225,-.5637,.642;.508,1.7937,1.1938;.0293,2.1771,.4404;-2.559,-2.1095,.584;1.4628,1.9029,.9924;-1.0093,1.9233,-1.2191;-.9615,2.4843,-1.9998;-3.3566,.9029,-.1088;-2.6176,1.3742,-.5422;3.0794,1.5314,.3365;2.976,.6055,.0576; 0.9634790 0.6821916 0.5091034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983318723 -783.551983319 1 7.811804455043e+02 -3.221167478684e+03 9.755483786785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7937 159.08 0.0282 0.000 45 47 -0.13254 46 47 0.65991 46 48 0.15283 -783.265568871 2 Singlet-A 7.8894 157.15 0.0415 0.000 43 47 0.44090 43 48 -0.10197 43 50 0.10916 44 47 0.49254 44 48 -0.12127 3 Singlet-A 7.9604 155.75 0.0563 0.000 45 47 0.61428 45 48 0.22045 46 48 0.20047 4 Singlet-A 8.0210 154.57 0.0270 0.000 43 47 0.48691 43 48 -0.11980 44 47 -0.44560 44 48 0.11615 44 49 0.12948 5 Singlet-A 8.2853 149.64 0.0617 0.000 42 47 0.65999 42 49 0.15296 6 Singlet-A 8.4292 147.09 0.0132 0.000 45 47 -0.28670 45 48 0.23816 45 49 -0.13798 46 47 -0.21657 46 48 0.47561 46 49 -0.21311 7 Singlet-A 8.6954 142.59 0.0231 0.000 40 47 -0.20024 41 47 0.20834 44 47 0.15559 44 48 0.29373 44 49 0.24745 45 48 0.34936 46 48 -0.27198 8 Singlet-A 8.7331 141.97 0.0133 0.000 44 47 -0.11044 44 48 -0.33499 44 49 -0.20895 45 48 0.41234 45 49 -0.15803 46 48 -0.28109 9 Singlet-A 8.8368 140.30 0.0042 0.000 40 47 -0.10411 41 47 0.60710 44 48 -0.20179 44 49 -0.16720 10 Singlet-A 8.8827 139.58 0.0130 0.000 40 47 0.35544 41 47 0.20863 43 47 0.14513 43 48 0.38715 43 49 0.16361 43 50 -0.19803 44 48 0.19274 44 50 -0.15434 11 Singlet-A 8.9139 139.09 0.0106 0.000 40 47 0.53587 43 47 -0.12424 43 48 -0.29432 43 49 -0.18403 44 49 0.11666 44 50 0.16035 12 Singlet-A 8.9371 138.73 0.0058 0.000 41 47 0.12014 45 49 -0.24268 46 48 0.15794 46 49 0.61543 13 Singlet-A 9.1073 136.14 0.0055 0.000 39 47 0.13635 43 48 0.22358 43 49 0.16563 43 50 0.10651 44 48 -0.30066 44 49 0.48377 44 50 0.19393 14 Singlet-A 9.1278 135.83 0.0019 0.000 39 47 0.64533 44 48 0.10537 44 49 -0.12071 15 Singlet-A 9.1630 135.31 0.0058 0.000 39 47 -0.11662 43 49 0.11094 45 48 0.25610 45 49 0.56613 46 48 0.11683 46 49 0.19151 16 Singlet-A 9.1680 135.24 0.0154 0.000 38 47 0.14832 43 49 0.48534 43 50 0.29995 44 48 0.21919 45 49 -0.16286 17 Singlet-A 9.3030 133.27 0.0105 0.000 35 47 -0.11178 36 47 -0.11735 38 47 0.53771 42 48 -0.18694 42 49 -0.21032 42 50 0.10044 43 49 -0.12449 43 50 -0.13124 44 50 -0.10742 18 Singlet-A 9.3617 132.44 0.0013 0.000 43 48 0.37256 43 49 -0.31082 43 50 0.27230 44 48 0.14865 44 49 -0.18640 44 50 0.32073 19 Singlet-A 9.4106 131.75 0.0058 0.000 38 47 0.34624 42 48 0.34638 42 49 0.32817 42 50 -0.14946 45 50 0.13130 46 50 -0.25472 20 Singlet-A 9.4665 130.97 0.0010 0.000 42 48 0.20660 42 49 0.18029 43 50 0.10596 45 50 -0.16093 46 50 0.58840 PT2947.900S Fri Sep 30 02:32:16 2022 -24.65504 -24.65180 -24.63962 -19.17460 -19.17105 -19.15219 -19.15066 -19.14652 -19.14244 -6.87136 -1.20811 -1.16650 -1.16198 -1.07604 -1.06105 -1.04606 -1.03941 -1.03226 -1.02541 -0.60000 -0.59756 -0.58524 -0.56910 -0.56603 -0.56322 -0.55266 -0.53248 -0.51053 -0.49964 -0.45597 -0.45184 -0.43605 -0.42478 -0.42243 -0.41394 -0.40673 -0.40245 -0.39315 -0.38377 -0.37674 -0.37317 -0.36544 -0.34923 -0.34520 -0.34427 -0.33743 -0.02128 0.00665 0.01529 0.03208 0.04969 0.05969 0.07342 0.08564 0.09456 0.10832 0.11322 0.12001 0.12942 0.13611 0.14056 0.15415 0.15568 0.15920 0.16454 0.17622 0.18558 0.18974 0.20466 0.20577 0.20995 0.22160 0.22821 0.23341 0.24079 0.24549 0.24972 0.25865 0.26826 0.27183 0.27308 0.28570 0.28725 0.29568 0.30382 0.30769 0.31850 0.32447 0.33716 0.34344 0.34820 0.35635 0.36463 0.38002 0.38636 0.40914 0.42400 0.43454 0.45397 0.47528 0.48766 0.49005 0.49875 0.51422 0.52057 0.52796 0.54284 0.55374 0.56065 0.56929 0.58128 0.59670 0.60630 0.61874 0.64254 0.65818 0.67528 0.76841 0.89211 0.91565 0.92303 0.94603 0.95808 0.97208 0.98448 1.00159 1.00716 1.01839 1.02698 1.03673 1.04974 1.05258 1.06495 1.07114 1.09446 1.10333 1.12112 1.16170 1.22788 1.23663 1.24144 1.26192 1.26751 1.28237 1.29803 1.30815 1.31547 1.32654 1.34238 1.35253 1.36379 1.36757 1.37206 1.38633 1.39034 1.40043 1.41088 1.43424 1.44883 1.44991 1.46709 1.47030 1.50182 1.50722 1.52809 1.55787 1.56690 1.58966 1.59064 1.61788 1.62303 1.66812 1.67907 1.71643 1.73523 1.73843 1.76663 1.80611 1.86150 1.94551 1.97357 1.99517 2.00104 2.00870 2.02657 2.05754 2.08913 2.15274 2.21773 2.25072 2.26247 2.26554 2.27657 2.30722 2.32135 2.37133 2.39829 2.44117 2.47114 2.48372 2.49581 2.56537 2.63055 2.66108 2.67006 2.70483 2.71411 2.77171 2.84255 2.85428 3.04739 3.08576 3.08907 3.09807 3.11423 3.12044 3.14322 3.15356 3.17987 3.19350 3.22391 3.26407 3.27597 3.28577 3.29308 3.29564 3.31909 3.42463 3.62161 3.67040 3.68035 3.69607 3.71213 3.77223 3.78089 3.79448 3.80185 3.81604 3.83416 3.83886 3.86262 3.87152 3.87440 3.89368 3.89610 3.90737 3.91705 3.97565 3.98259 4.08147 4.25081 4.26021 4.38868 4.64577 4.66001 4.95118 4.95668 4.97563 4.99136 5.01473 5.07435 5.32230 5.35552 5.36362 5.37722 5.42131 5.50111 5.61912 5.62695 5.63373 5.64973 5.66233 5.74976 6.30499 6.32792 6.35833 6.39653 6.42953 6.45644 6.46309 6.65483 6.66005 14.55265 49.85144 49.86018 49.86595 49.88698 49.91355 49.95230 66.82514 66.83949 66.85014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965468 -0.370832 -0.409481 -0.351633 -0.900072 0.520553 0.555943 0.276640 0.289518 0.284500 -0.675150 0.419905 -0.680248 0.324089 0.276277 0.383104 -0.630002 0.306155 -0.653282 0.374429 -0.609901 0.304020 -0.00000 -1.7697 4.3069 -0.3871 4.6723 -47.9983 -59.5106 -62.6166 1.1037 4.2176 -5.0574 8.7102 -2.8021 -5.9081 1.1037 4.2176 -5.0574 28.8650 19.7449 -23.0471 -31.0327 23.9324 26.3260 4.8086 13.0521 -12.1403 3.2617 -1062.8560 -832.4569 -330.5699 12.5323 24.4598 -4.8085 -49.4396 21.6327 -32.6743 -289.5482 -284.4137 -180.0719 57.0178 19.3511 -18.9350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=1.303e-09 PG=C01 [X(B1F3H12O6)] 0 1.4214995165 0.3094008749 0.4279584128 0 1.9651088466 -0.5931137967 1.3474082874 0 0.3286440272 0.9938409129 1.0403223597 0 2.326509554 1.1958529895 -0.08957016 0 0.8680436488 -0.5129699405 -0.7295336818 0 0.103170844 -1.1360527733 -0.4635987418 0 0.5917943086 0.0665421578 -1.5163190722 0 -3.2162686789 1.0233631677 -2.3139901905 0 -1.3786831189 0.774442033 1.0133831673 0 0.8261103429 -3.4491111818 2.5764332015 0 0.0658934971 1.0303980629 -2.6214891498 0 -0.8711463579 1.2625333862 -2.4229714051 0 -1.0608245132 -1.9827550471 0.1041415757 0 -1.7372281795 -1.3592363553 0.4163939404 0 0.5622404573 1.8544904617 -2.6624899005 0 -0.6869674403 -2.4027125508 0.9090585063 0 -2.2916281896 0.4979231872 0.7917091852 0 -2.8492380871 0.7775679851 1.5247604457 0 -2.4902548477 1.4287219079 -1.8309249787 0 -2.5660884005 1.1282537465 -0.9035533135 0 0.3719822607 -2.639929657 2.324762451 0 1.0612937834 -1.9703687361 2.1753985042 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4215,.3094,.428;1.9651,-.5931,1.3474;.3286,.9938,1.0403;2.3265,1.1959,-.0896;.868,-.513,-.7295;.1032,-1.1361,-.4636;.5918,.0665,-1.5163;-3.2163,1.0234,-2.314;-1.3787,.7744,1.0134;.8261,-3.4491,2.5764;.0659,1.0304,-2.6215;-.8711,1.2625,-2.423;-1.0608,-1.9828,.1041;-1.7372,-1.3592,.4164;.5622,1.8545,-2.6625;-.687,-2.4027,.9091;-2.2916,.4979,.7917;-2.8492,.7776,1.5248;-2.4903,1.4287,-1.8309;-2.5661,1.1283,-.9036;.372,-2.6399,2.3248;1.0613,-1.9704,2.1754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.9085380438 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218668616 0.000000 1.398368 0.000000 1.427509 2.300162 0.000000 1.368458 2.322912 2.304112 0.000000 1.523941 2.350247 2.386173 2.335969 0.000000 2.149930 2.653553 2.617072 3.243596 1.021755 0.000000 2.127817 3.243775 2.732315 2.513999 1.015470 1.671289 0.000000 5.434788 6.547176 4.880440 5.974963 4.642459 4.371007 4.006636 0.000000 2.898277 3.628047 1.721577 3.888772 3.121373 2.833259 3.283793 3.809212 0.000000 4.369994 3.311275 4.727254 5.561876 4.421776 3.887760 5.400495 7.762738 5.014244 0.000000 3.414181 4.689878 3.671408 3.398290 2.570005 3.058004 1.557880 3.296543 3.919772 6.903791 0.000000 3.780541 5.069865 3.675064 3.959067 3.007478 3.246791 2.095855 2.359805 3.507757 7.076321 0.985566 0.000000 3.394226 3.554306 3.415726 4.649205 2.564335 1.547294 3.091385 4.419281 2.920598 3.438452 4.216355 4.117545 0.000000 3.572400 3.893717 3.192818 4.826846 2.969303 2.052137 3.345530 3.913993 2.244445 3.950196 4.265013 3.960526 0.971493 0.000000 3.560407 4.902865 3.808688 3.188474 3.071596 3.740216 2.123992 3.884502 4.294849 7.459500 0.962896 1.569197 5.001304 5.009503 0.000000 3.468811 3.240418 3.547573 4.798747 2.945195 2.028037 3.689838 5.340731 3.253255 2.482840 4.981748 4.956851 0.981848 1.560323 5.695635 0.000000 3.735662 4.429331 2.678352 4.752994 3.649604 3.159231 3.718496 3.282745 0.979322 5.337098 4.182267 3.596744 2.853312 1.974149 4.681488 3.316986 0.000000 4.434113 5.008808 3.221861 5.437774 4.534922 4.041316 4.646980 3.864082 1.556936 5.699037 5.074771 4.442142 3.582731 2.651599 5.507360 3.894700 0.962546 0.000000 4.653736 5.834371 4.047144 5.127159 4.032542 3.895319 3.384308 0.961646 3.123101 7.363175 2.705097 1.731950 4.174438 3.659263 3.192257 5.043733 2.789991 3.437077 0.000000 4.283025 5.344313 3.489441 4.960308 3.810139 3.527831 3.387468 1.556621 2.282490 6.676046 3.144552 2.280239 3.599951 2.935452 3.661655 4.391398 1.829361 2.469790 0.977778 0.000000 3.660315 2.771774 3.854342 4.935829 3.754831 3.179444 4.703957 6.914715 4.054933 0.961429 6.166879 6.270212 2.723228 3.119425 6.716301 1.783778 4.392174 4.763985 6.481980 5.766584 0.000000 2.894934 1.843714 3.257562 4.093387 3.255762 2.928889 4.242430 6.885825 3.851980 1.550103 5.745046 5.943987 2.965408 3.361444 6.187388 2.201580 4.387385 4.823562 6.341762 5.677967 0.972508 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7723,-1.234,-.3176;2.1511,-1.0182,-.2299;.2446,-.438,-1.3786;.4189,-2.5474,-.4681;.16,-.7385,.9871;.2767,.2646,1.1422;-.8182,-.9963,1.0758;-3.8348,1.5554,.411;-.5386,1.0938,-1.4414;3.9179,1.5846,.8039;-2.3444,-1.3091,1.0744;-2.8225,-.5637,.642;.508,1.7937,1.1938;.0293,2.1771,.4404;-2.559,-2.1095,.584;1.4628,1.9029,.9924;-1.0093,1.9233,-1.2191;-.9615,2.4843,-1.9998;-3.3566,.9029,-.1088;-2.6176,1.3742,-.5422;3.0794,1.5314,.3365;2.976,.6055,.0576; 0.9634790 0.6821916 0.5091034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.69D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556857483877 -783.594102873470 -0.037245389593 -783.594295488436 -0.000192614966 -783.594553156902 -0.000257668466 -783.594569664118 -0.000016507215 -783.594570789234 -0.000001125116 -783.594570870482 -0.000000081248 -783.594570882825 -0.000000012343 -783.594570882899 -0.000000000074 -783.594570882981 -0.000000000082 -783.594570883 10 7.810575103194e+02 -3.221356986548e+03 9.758182341633e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1459.300S Fri Sep 30 02:35:39 2022 -24.65201 -24.64922 -24.63743 -19.17108 -19.16839 -19.15125 -19.14986 -19.14490 -19.14131 -6.85992 -1.20337 -1.16247 -1.15795 -1.07227 -1.05759 -1.04382 -1.03653 -1.02999 -1.02266 -0.59568 -0.59369 -0.58135 -0.56671 -0.56307 -0.56092 -0.54995 -0.52836 -0.50661 -0.49622 -0.45441 -0.45062 -0.43448 -0.42335 -0.42015 -0.41242 -0.40577 -0.40139 -0.39195 -0.38259 -0.37537 -0.37189 -0.36360 -0.34882 -0.34494 -0.34333 -0.33671 -0.02071 0.00655 0.01473 0.03140 0.04852 0.05865 0.07286 0.08421 0.09289 0.10777 0.11263 0.11800 0.12904 0.13419 0.13871 0.15330 0.15393 0.15762 0.16171 0.17451 0.18162 0.18499 0.19920 0.20243 0.20494 0.21583 0.22332 0.22880 0.23546 0.24012 0.24347 0.25332 0.25811 0.26260 0.26523 0.27375 0.27883 0.28665 0.29230 0.29978 0.31152 0.31815 0.31856 0.33075 0.33681 0.34476 0.35410 0.37277 0.38179 0.39273 0.40259 0.41675 0.42100 0.43221 0.44568 0.45980 0.46622 0.47505 0.48289 0.49377 0.49533 0.50844 0.51060 0.52447 0.53102 0.54026 0.54449 0.56450 0.57409 0.58483 0.59138 0.60878 0.61705 0.64049 0.64933 0.65298 0.65800 0.67302 0.68621 0.70017 0.70129 0.70651 0.72955 0.73968 0.77050 0.77987 0.78848 0.81178 0.81231 0.83357 0.83681 0.84272 0.84785 0.85453 0.87584 0.87990 0.88488 0.90556 0.91973 0.93043 0.94142 0.95498 0.96353 0.96963 0.97169 0.98204 1.00488 1.00997 1.02292 1.02331 1.03066 1.03636 1.04655 1.06072 1.07579 1.08766 1.09434 1.10125 1.11519 1.12601 1.14314 1.14554 1.15270 1.16077 1.17306 1.17867 1.18131 1.19936 1.22115 1.22865 1.23604 1.25146 1.25944 1.27566 1.27927 1.28790 1.29980 1.30163 1.32663 1.32837 1.33198 1.33823 1.34895 1.36705 1.37808 1.38958 1.39090 1.41046 1.41591 1.42391 1.42771 1.43104 1.44842 1.45621 1.49756 1.50519 1.52150 1.52926 1.54119 1.54599 1.55463 1.56485 1.57816 1.58675 1.60381 1.60749 1.63224 1.64408 1.66489 1.68873 1.69578 1.71518 1.72602 1.74536 1.75003 1.77502 1.78265 1.79442 1.80725 1.83782 1.86386 1.91452 1.92415 1.97756 1.99180 2.04323 2.04987 2.09618 2.10738 2.12259 2.16177 2.17156 2.19162 2.22814 2.27208 2.29358 2.35485 2.39472 2.40197 2.56228 2.57601 2.62396 2.65092 2.68200 2.69115 2.71450 2.73778 2.74857 2.75891 2.79239 2.80254 2.81560 2.82865 2.83979 2.90403 2.94230 3.00560 3.03126 3.11530 3.12897 3.13591 3.14596 3.16711 3.18046 3.19255 3.22930 3.28125 3.30214 3.31685 3.32952 3.34017 3.36073 3.36255 3.37455 3.39595 3.40987 3.42510 3.42844 3.43810 3.45288 3.45493 3.46702 3.48523 3.50046 3.50943 3.52848 3.54774 3.61609 3.65133 3.67859 3.73519 3.74215 3.75569 3.78490 3.79770 3.83512 3.97964 3.99394 4.00677 4.02445 4.05775 4.07627 4.07940 4.12429 4.16352 4.18206 4.19790 4.23534 4.27504 4.28570 4.31949 4.32488 4.34059 4.37335 4.41455 4.60391 4.61327 4.61774 4.62500 4.65118 4.65912 4.66979 4.68442 4.69776 4.71636 4.72007 4.74372 4.75802 4.76673 4.78649 4.80211 4.81333 4.82095 4.82879 4.86867 4.89226 4.92188 4.95721 4.96687 4.98252 4.99411 5.01221 5.03842 5.06308 5.07086 5.08910 5.10332 5.11477 5.12002 5.13245 5.14805 5.15665 5.17385 5.20191 5.20601 5.23181 5.24487 5.25960 5.26295 5.28561 5.29697 5.31173 5.31884 5.34528 5.35022 5.37416 5.39358 5.41373 5.43752 5.44703 5.46216 5.47329 5.49580 5.51119 5.52442 5.52852 5.56543 5.56845 5.59141 5.60062 5.61553 5.62790 5.65204 5.67654 5.69278 5.72074 5.73550 5.75798 5.76390 5.78009 5.81423 5.84411 5.87478 5.90071 6.09828 6.40878 6.43344 6.47813 6.50762 6.53541 6.59369 6.64871 6.65070 6.65501 6.65927 6.69492 6.72427 6.74049 6.76862 6.77916 6.80822 6.86467 6.90135 6.91016 6.94714 6.95622 6.96301 6.97526 6.97764 6.99601 7.00511 7.01945 7.03523 7.04220 7.07144 7.11085 7.17188 7.19979 7.23505 7.34423 7.36475 7.43750 7.47060 7.48718 7.64967 8.00765 8.04099 14.33307 14.34183 14.35514 14.38296 14.38602 14.39265 14.40453 14.40775 14.41109 14.41822 14.42619 14.44043 14.44828 14.44980 14.45555 14.47901 14.49666 14.57372 14.64227 14.65035 14.65470 14.66884 14.69334 14.79731 14.94050 15.02752 15.03111 15.04659 15.05098 15.06657 16.02215 19.33288 19.34715 19.36618 19.38062 19.38391 19.38626 19.40639 19.42874 19.44918 19.47113 19.54440 19.57817 19.59551 19.62935 19.65531 49.96957 49.98549 50.00087 50.00521 50.03632 50.08823 66.99975 67.07478 67.08932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.188478 -0.410881 -0.487273 -0.381926 -1.056217 0.602821 0.588587 0.236767 0.358667 0.239713 -0.689904 0.457183 -0.706897 0.299874 0.238957 0.393088 -0.632706 0.264845 -0.649278 0.400876 -0.613502 0.358728 -0.00000 -1.8217 4.2092 -0.2832 4.5953 -47.8898 -58.9824 -61.9351 1.2387 3.9321 -4.8864 8.3793 -2.7133 -5.6660 1.2387 3.9321 -4.8864 26.2094 19.6008 -21.7706 -29.5005 23.2726 25.4995 4.3852 12.5499 -11.6317 3.3440 -1063.9223 -828.7391 -327.5072 13.5399 23.6453 -3.3835 -48.4740 19.9829 -31.2212 -288.7548 -282.5281 -178.4948 55.6654 18.2897 -17.9818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5945709 RMSD=3.281e-09 Dipole=-1.7845586,-0.2762703,0.0871476 Quadrupole=0.620148,-0.366617,-0.2535309,-5.1362186,-0.3550396,-5.1094833 PG=C01 [X(B1F3H12O6)] 0 1.4214995165 0.3094008749 0.4279584128 0 1.9651088466 -0.5931137967 1.3474082874 0 0.3286440272 0.9938409129 1.0403223597 0 2.326509554 1.1958529895 -0.08957016 0 0.8680436488 -0.5129699405 -0.7295336818 0 0.103170844 -1.1360527733 -0.4635987418 0 0.5917943086 0.0665421578 -1.5163190722 0 -3.2162686789 1.0233631677 -2.3139901905 0 -1.3786831189 0.774442033 1.0133831673 0 0.8261103429 -3.4491111818 2.5764332015 0 0.0658934971 1.0303980629 -2.6214891498 0 -0.8711463579 1.2625333862 -2.4229714051 0 -1.0608245132 -1.9827550471 0.1041415757 0 -1.7372281795 -1.3592363553 0.4163939404 0 0.5622404573 1.8544904617 -2.6624899005 0 -0.6869674403 -2.4027125508 0.9090585063 0 -2.2916281896 0.4979231872 0.7917091852 0 -2.8492380871 0.7775679851 1.5247604457 0 -2.4902548477 1.4287219079 -1.8309249787 0 -2.5660884005 1.1282537465 -0.9035533135 0 0.3719822607 -2.639929657 2.324762451 0 1.0612937834 -1.9703687361 2.1753985042