Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-BF3 CONF28 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:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3155;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212264/Gau-30504.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212264/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF28/ #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 CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3853 1.387 1.4037 1.5063 1.0628 1.0145 1.4029 1.5498 0.9665 0.9594 0.9657 0.9596 0.9857 0.982 0.9812 1.7863 1.7231 1.7853 0.964 0.9602 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 111.9411 110.0038 107.3412 109.4075 108.3864 109.7099 115.3463 116.2844 112.107 113.4544 103.6992 106.3571 104.5925 104.0292 105.6414 161.2071 162.8888 112.2609 104.9076 97.5044 99.6322 104.3895 109.5431 100.8873 105.2746 112.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 175.5942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2374 165.6259 175.4872 178.8218 183.2255 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 -49.3478 176.354 -170.4319 55.2699 70.1598 -64.1384 -123.0485 -8.8253 101.9339 -143.8429 67.1255 -42.4336 -157.2563 93.1846 -24.1154 82.9262 92.6907 -160.2677 -33.3417 76.1106 15.4488 -94.4058 -95.7107 13.8195 -109.5302 1.4547 -110.1628 111.6175 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 456 302 677.2650713623 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.17D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 29 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00149 0.00316 0.00460 0.00547 0.00763 0.01125 0.01371 0.01955 0.02328 0.02568 0.02781 0.03068 0.03447 0.03740 0.04087 0.04446 0.04603 0.05123 0.05944 0.06079 0.06234 0.06908 0.07450 0.08414 0.09988 0.10918 0.11244 0.12230 0.13345 0.13838 0.14092 0.15582 0.15975 0.16083 0.16891 0.18761 0.21185 0.25100 0.25349 0.26701 0.32353 0.35097 0.37749 0.42514 0.45368 0.48397 0.50294 0.50762 0.51212 0.54407 0.54600 0.55263 0.55511 0.55660 0.55807 0.57960 0.69834 1.02274 2.51101 -1.32607708e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63382 2.63887 2.67387 2.85059 1.98703 1.90346 2.73562 3.01282 1.83777 1.81679 1.83658 1.81794 1.86353 1.85337 1.85238 3.41339 3.28339 3.40652 1.83405 1.81790 1.81659 1.96148 1.92521 1.87542 1.91200 1.88373 1.90450 1.99585 2.00224 1.95505 2.07243 1.85279 1.86643 1.83868 1.84102 1.84902 2.73121 2.75694 2.22208 1.85884 1.74781 1.75080 1.85084 2.12351 1.78038 1.86171 2.22923 3.07752 3.04442 2.85758 3.06290 3.10141 3.21007 -0.98566 3.00407 -3.10484 0.88489 1.10186 -1.19160 -2.27372 -0.18654 1.72135 -2.47466 1.08612 -0.84708 -2.89042 1.45957 -0.20912 1.75541 1.95603 -2.36261 -0.33317 1.61265 0.40179 -1.54239 -2.25534 -0.16186 -2.09348 -0.14095 -2.27660 2.13566 -0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 0.00013 -0.00031 0.00013 0.00002 -0.00011 0.00003 0.00066 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00006 -0.00010 0.00046 0.00068 0.00002 0.00001 -0.00001 -0.00013 0.00008 -0.00006 0.00007 -0.00006 0.00010 -0.00013 -0.00021 -0.00006 0.00021 0.00005 -0.00001 -0.00001 0.00012 -0.00003 0.00007 0.00002 0.00041 0.00013 0.00004 0.00003 0.00001 -0.00068 0.00001 0.00010 -0.00003 0.00003 0.00025 -0.00032 -0.00006 -0.00003 0.00006 -0.00034 0.00010 -0.00011 0.00032 -0.00022 0.00021 -0.00107 -0.00085 -0.00064 -0.00042 -0.00001 -0.00001 -0.00050 -0.00049 0.00041 0.00012 0.00063 0.00034 0.00025 0.00037 -0.00033 -0.00035 -0.00091 -0.00042 -0.00049 0.00051 0.00038 0.00013 -0.00001 -0.00009 0.00010 -0.00013 -0.00003 0.00002 -0.00006 -0.00026 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00024 -0.00030 0.00013 -0.00002 -0.00002 -0.00001 0.00004 -0.00007 -0.00001 -0.00001 0.00006 -0.00001 0.00013 0.00005 0.00012 0.00015 0.00013 0.00001 0.00001 -0.00009 0.00004 -0.00009 -0.00004 0.00023 -0.00007 -0.00007 0.00011 0.00000 -0.00012 -0.00001 -0.00008 0.00004 -0.00000 -0.00022 0.00003 0.00004 -0.00005 -0.00028 0.00041 0.00004 0.00034 -0.00003 0.00032 -0.00005 0.00002 0.00020 -0.00029 -0.00010 0.00015 0.00013 0.00047 0.00045 -0.00001 0.00002 0.00032 0.00036 0.00022 0.00014 -0.00010 -0.00009 -0.00026 -0.00028 0.00002 -0.00021 -0.00011 -0.00010 0.00013 0.00004 -0.00021 0.00001 -0.00001 -0.00009 -0.00003 0.00041 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00002 -0.00008 -0.00034 0.00016 0.00080 -0.00000 -0.00001 -0.00001 -0.00009 0.00001 -0.00008 0.00006 -0.00000 0.00010 -0.00000 -0.00016 0.00006 0.00036 0.00018 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00065 0.00006 -0.00003 0.00014 0.00001 -0.00081 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00029 -0.00001 -0.00008 -0.00021 0.00007 0.00014 0.00022 0.00029 0.00009 0.00017 -0.00105 -0.00064 -0.00093 -0.00052 0.00013 0.00012 -0.00003 -0.00005 0.00040 0.00014 0.00095 0.00069 0.00048 0.00051 -0.00044 -0.00044 -0.00117 -0.00070 -0.00047 0.00030 0.00027 0.00003 2.63396 2.63892 2.67366 2.85059 1.98702 1.90338 2.73559 3.01323 1.83775 1.81677 1.83653 1.81793 1.86351 1.85340 1.85230 3.41305 3.28355 3.40733 1.83405 1.81789 1.81657 1.96139 1.92522 1.87535 1.91207 1.88373 1.90460 1.99585 2.00208 1.95511 2.07279 1.85297 1.86643 1.83868 1.84104 1.84903 2.73120 2.75693 2.22272 1.85890 1.74778 1.75094 1.85085 2.12270 1.78038 1.86173 2.22924 3.07755 3.04445 2.85729 3.06288 3.10133 3.20985 -0.98559 3.00421 -3.10462 0.88518 1.10195 -1.19143 -2.27477 -0.18719 1.72041 -2.47518 1.08625 -0.84696 -2.89045 1.45952 -0.20872 1.75555 1.95699 -2.36192 -0.33269 1.61315 0.40135 -1.54284 -2.25651 -0.16256 -2.09395 -0.14065 -2.27634 2.13569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.001613 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.598244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3938 1.3964 1.415 1.5085 1.0515 1.0073 1.4476 1.5943 0.9725 0.9614 0.9719 0.962 0.9861 0.9808 0.9802 1.8063 1.7375 1.8027 0.9705 0.962 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 112.3845 110.3065 107.4539 109.5498 107.9299 109.1198 114.354 114.72 112.0161 118.7415 106.157 106.9386 105.3488 105.4825 105.9412 156.487 157.9613 127.3156 106.5036 100.1419 100.3134 106.0454 121.6683 102.0081 106.6683 127.7254 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 15 6 7 13 11 19 13 11 10 8 1 10 8 -1 -1 -1 -2 -2 176.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4323 163.7275 175.4911 177.6979 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 -56.4739 172.1207 -177.8942 50.7004 63.1318 -68.2736 -130.2747 -10.6882 98.6259 -141.7876 62.2299 -48.5342 -165.6088 83.6271 -11.9819 100.5778 112.0725 -135.3679 -19.0893 92.3978 23.0206 -88.3726 -129.2216 -9.274 -119.9476 -8.0756 -130.4398 -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) -0.0215805741 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:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3156;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; 0.000000 1.385255 0.000000 1.387042 2.297542 0.000000 1.403706 2.284661 2.277761 0.000000 1.506263 2.330581 2.347490 2.380206 0.000000 2.183802 2.579282 3.301860 2.781142 1.062802 0.000000 2.156722 3.253599 2.631014 2.724833 1.014512 1.723466 0.000000 2.872836 4.121812 1.984304 3.001587 3.354509 4.342737 2.985197 0.000000 4.393443 3.276773 5.495355 4.955396 4.423771 3.805961 5.391588 7.253295 0.000000 2.880843 3.047892 4.131695 2.015762 3.279082 2.953484 3.758156 4.942573 4.243322 0.000000 3.448268 4.700894 3.531081 3.682654 2.562119 3.153057 1.549846 2.926750 6.914739 4.793262 0.000000 4.078359 5.259416 3.985875 4.518156 3.084751 3.686533 2.122924 3.367504 7.389125 5.667784 0.959619 0.000000 3.330448 3.318830 4.588454 3.658067 2.462083 1.402882 3.034764 5.676459 3.229088 2.979422 4.290780 4.816125 0.000000 3.516005 3.117222 4.751067 4.038136 2.849948 1.904382 3.616981 6.114582 2.325856 3.373345 5.007305 5.468939 0.982037 0.000000 3.390349 4.743615 3.194960 3.481829 2.926804 3.691660 2.024164 2.111985 7.315781 4.890032 0.985709 1.557327 4.916768 5.592718 0.000000 3.369678 3.358469 4.722919 3.329485 2.839914 1.896915 3.390086 5.736027 3.332312 2.184261 4.580885 5.249557 0.981231 1.564230 5.090824 0.000000 3.951229 2.958461 4.999329 4.712814 3.762531 3.166837 4.714313 6.738425 0.959390 4.266552 6.233301 6.628149 2.734319 1.786272 6.688024 3.097196 0.000000 3.211212 2.108490 4.153774 4.099070 3.261931 2.915833 4.261816 5.978253 1.524959 4.018043 5.808863 6.214650 2.915887 2.137702 6.153608 3.244262 0.963966 0.000000 3.542367 4.873405 2.875200 3.433930 3.793607 4.706035 3.204895 0.966496 7.893970 5.222450 2.688121 3.141656 5.991067 6.552529 1.723096 6.014342 7.372283 6.677830 0.000000 3.639461 4.945699 3.188108 3.155091 4.067913 4.873649 3.560059 1.522285 7.936709 4.832839 3.145596 3.779634 6.051244 6.649174 2.235613 5.918048 7.512272 6.838553 0.960200 0.000000 3.633234 3.677880 4.952438 2.923547 3.735099 3.149005 4.203171 5.769075 4.123706 0.965697 5.219619 6.066463 2.738323 3.156305 5.458602 1.785263 4.214179 4.186136 5.993410 5.622792 0.000000 4.184446 4.462769 5.427773 3.291516 4.176030 3.628813 4.439047 5.939435 5.036922 1.529761 5.203584 6.084315 3.251215 3.848373 5.432427 2.324236 5.088006 5.079321 6.011938 5.560165 0.958984 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:-.2806,-.8278,.3117;.9006,-1.5391,.4446;-1.3746,-1.6653,.1514;-.4789,-.0117,1.4364;-.1529,.0282,-.9211;.7403,.6003,-.9872;-.972,.5679,-1.18;-3.1533,-.8036,.3274;4.0754,-1.061,-.2108;1.1155,1.1339,1.8933;-2.2873,1.3322,-1.4767;-2.6361,1.1656,-2.355;1.9715,1.2722,-.9571;2.643,.5629,-1.0597;-2.9328,.9407,-.8428;2.0517,1.5802,-.029;3.4601,-1.0214,-.9458;2.6973,-1.5361,-.6588;-3.7317,-.0293,.3361;-3.6044,.3539,1.2072;1.808,1.7863,1.7275;1.4135,2.6336,1.9421; 1.1602680 0.5385064 0.5086731 -24.65212 -24.65024 -24.65019 -19.16478 -19.15687 -19.15603 -19.15598 -19.15304 -19.14338 -6.86866 -1.21252 -1.16788 -1.16548 -1.07154 -1.05552 -1.04968 -1.04634 -1.03922 -1.02568 -0.59915 -0.59416 -0.57191 -0.56891 -0.56598 -0.56395 -0.55432 -0.53726 -0.51447 -0.50597 -0.45733 -0.44771 -0.43248 -0.42476 -0.42365 -0.41822 -0.41326 -0.40767 -0.39786 -0.38925 -0.37752 -0.36877 -0.35742 -0.35138 -0.34790 -0.34570 -0.33711 -0.02086 -0.00261 0.01375 0.02476 0.05084 0.06265 0.07850 0.08742 0.10211 0.10942 0.11862 0.12151 0.12739 0.13566 0.14923 0.15054 0.15695 0.16016 0.16216 0.16842 0.17610 0.18230 0.18626 0.19340 0.20341 0.20880 0.22440 0.23219 0.23996 0.24462 0.24862 0.25340 0.25417 0.26698 0.27596 0.28217 0.28945 0.29562 0.29592 0.30710 0.31320 0.32357 0.33620 0.34153 0.35744 0.36538 0.38120 0.38897 0.39712 0.41376 0.42589 0.43768 0.44269 0.46956 0.47038 0.48624 0.50340 0.50803 0.51578 0.53205 0.54047 0.55027 0.56185 0.56637 0.57942 0.60050 0.61458 0.62205 0.63518 0.66847 0.68559 0.75334 0.91158 0.92172 0.92841 0.94678 0.95646 0.95865 0.96776 0.97349 0.97566 0.98861 0.99411 1.00722 1.02619 1.04632 1.05779 1.06131 1.07966 1.09351 1.09899 1.18211 1.20064 1.21711 1.22543 1.25447 1.25847 1.26693 1.28130 1.29134 1.30365 1.32935 1.33772 1.34194 1.35983 1.38166 1.38990 1.39558 1.39870 1.41056 1.41655 1.43050 1.44362 1.46046 1.46463 1.48262 1.48880 1.52681 1.56191 1.57394 1.58583 1.59935 1.61445 1.62686 1.64888 1.67170 1.68384 1.69655 1.72533 1.74520 1.76461 1.82425 1.88995 1.94950 1.97363 1.98803 1.99097 1.99900 2.02937 2.06224 2.10543 2.10884 2.15117 2.15989 2.24612 2.26385 2.27351 2.28823 2.33339 2.34847 2.39442 2.42425 2.52658 2.55470 2.58970 2.59527 2.62140 2.64537 2.66271 2.71185 2.73236 2.78318 2.83791 2.88274 3.07032 3.07563 3.08089 3.09381 3.10020 3.12595 3.14659 3.16308 3.18165 3.19741 3.22297 3.25148 3.28229 3.29653 3.30375 3.31055 3.33142 3.46481 3.57148 3.64502 3.67150 3.68351 3.70125 3.77230 3.79703 3.80174 3.80509 3.82030 3.83448 3.84062 3.85715 3.86943 3.87885 3.88779 3.89197 3.89814 3.93311 3.95921 3.98282 4.09616 4.25766 4.28072 4.39639 4.63941 4.66681 4.96631 4.96816 4.97734 4.99182 5.01658 5.07136 5.33143 5.35264 5.35912 5.37103 5.37611 5.55046 5.59391 5.59991 5.61375 5.63528 5.65623 5.84144 6.30326 6.32885 6.37316 6.38599 6.43487 6.44543 6.49845 6.59326 6.64684 14.55871 49.85114 49.85528 49.86464 49.88139 49.91769 49.95638 66.82685 66.83995 66.85114 1-A. -0.4567 2.3164 0.6962 2.4615 -56.5782 -62.0938 -57.7007 -4.5542 5.5000 3.9271 2.2127 -3.3029 1.0902 -4.5542 5.5000 3.9271 31.4001 11.9139 -4.6711 6.9568 -7.4136 15.1731 -37.8752 10.2038 19.6756 -1.5573 -1695.7481 -518.0594 -412.1538 -77.5076 58.4144 18.7734 58.5091 43.8168 -5.6051 -379.6770 -340.1174 -151.8952 -29.2789 16.1999 -15.9420 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.5671,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; 0.000000 1.393758 0.000000 1.396431 2.318395 0.000000 1.414953 2.305095 2.296623 0.000000 1.508466 2.340777 2.349991 2.382392 0.000000 2.165473 2.616994 3.294355 2.708128 1.051493 0.000000 2.135618 3.244517 2.574900 2.728738 1.007268 1.707131 0.000000 2.813902 4.038436 1.848797 2.984400 3.361502 4.308352 3.000004 0.000000 4.473828 3.358591 5.620721 4.960082 4.544648 3.974867 5.517409 7.281393 0.000000 2.897352 3.302247 4.080661 1.856669 3.248890 2.921212 3.628827 4.688823 4.635150 0.000000 3.441423 4.713851 3.441949 3.697038 2.598207 3.177215 1.594317 2.934373 7.090183 4.572640 0.000000 4.163895 5.361980 4.022033 4.592714 3.194890 3.769571 2.223139 3.489137 7.647051 5.486827 0.962012 0.000000 3.349026 3.417896 4.627710 3.564996 2.496049 1.447630 3.057596 5.657182 3.453962 2.972350 4.338950 4.907165 0.000000 3.514438 3.181775 4.812347 3.888118 2.891455 1.951704 3.655736 6.094415 2.508470 3.361621 5.083471 5.625673 0.980764 0.000000 3.414535 4.773617 3.111351 3.553251 2.992797 3.734717 2.095070 2.137682 7.492359 4.691419 0.986139 1.565479 4.980880 5.673426 0.000000 3.446500 3.579494 4.789943 3.266083 2.898289 1.952970 3.395577 5.691582 3.691451 2.218807 4.562530 5.258575 0.980236 1.565518 5.102826 0.000000 3.787690 2.802230 4.934782 4.420824 3.675214 3.112667 4.638876 6.569122 0.961406 4.260299 6.213579 6.730747 2.733766 1.806289 6.655020 3.148189 0.000000 3.021218 1.886852 4.096736 3.744513 3.205332 2.885972 4.209708 5.796357 1.548026 3.917161 5.801025 6.359768 2.932972 2.195908 6.121780 3.271904 0.970540 0.000000 3.564968 4.874822 2.763010 3.555419 3.853260 4.741181 3.263530 0.972504 8.018716 5.067670 2.696859 3.183378 6.051962 6.607754 1.737496 6.054438 7.276143 6.562802 0.000000 3.956526 5.245453 3.281749 3.608365 4.419561 5.217312 3.885046 1.545429 8.375584 5.001530 3.329332 3.917257 6.427663 7.003275 2.387331 6.286361 7.696715 6.971807 0.961990 0.000000 3.656930 3.912905 4.923924 2.785018 3.732040 3.145451 4.119034 5.563572 4.533689 0.971877 5.057747 5.928160 2.736101 3.136909 5.318709 1.802655 4.228836 4.104251 5.890819 5.844761 0.000000 4.363691 4.778740 5.530113 3.319439 4.402125 3.861405 4.615427 5.900165 5.457424 1.550672 5.298865 6.180872 3.458707 3.976646 5.524541 2.508841 5.170513 5.064528 6.095471 5.935411 0.961296 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:-.2393,-.8427,.2923;.8949,-1.6463,.3937;-1.4161,-1.5907,.2177;-.3116,.0456,1.3913;-.1153,-.0438,-.9813;.7606,.5343,-1.047;-.9362,.4851,-1.2284;-3.0441,-.7624,.5038;4.181,-1.3113,-.214;.9448,1.3653,1.7474;-2.2997,1.2741,-1.4733;-2.7108,1.2287,-2.3419;2.0157,1.2551,-1.0231;2.7115,.5643,-.9981;-2.9491,.9065,-.8286;2.0458,1.6992,-.1498;3.4007,-1.0832,-.7272;2.6482,-1.5136,-.2908;-3.7189,-.0728,.3827;-3.9107,.2688,1.2614;1.6621,2.0009,1.5855;1.3938,2.829,1.9933; 1.1489060 0.5519310 0.5057062 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.23D-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 -1.79667787e-01 9.11352399e-01 2.73899925e-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 0.000761894 -0.000326524 0.002877243 0.001482586 -0.009328484 -0.000279097 0.003788858 0.007411915 0.003494554 -0.007760469 0.001213290 -0.005048319 -0.001867463 0.000218799 0.002619590 0.002333028 0.002690584 -0.000688341 0.001697614 -0.002749760 -0.002156739 0.004003747 -0.003881313 -0.001537007 0.000322121 -0.002738209 -0.002870341 0.004412430 0.004225587 -0.000663574 -0.001267973 -0.000897720 -0.000413929 -0.000282762 0.001199989 0.003324287 -0.001351660 -0.001461364 0.000930145 -0.000651355 -0.001348554 0.000209157 0.000774595 0.002239845 -0.000240632 -0.000763339 -0.000829148 -0.000838895 -0.002552068 -0.000397985 0.003321308 0.003465164 0.004473471 -0.002013658 -0.002075349 0.000707891 0.002825431 -0.000909919 0.001471469 -0.003481099 -0.000223680 -0.003673693 0.002397577 -0.003336004 0.001779916 -0.001767660 0.009328484 0.002862965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549729113336 -783.549730854847 -0.000001741512 -783.549730837887 0.000000016960 -783.549730894324 -0.000000056437 -783.549730894991 -0.000000000667 -783.549730895017 -0.000000000027 -783.549730895038 -0.000000000021 -783.549730895 7 7.811826119775e+02 -3.213502300537e+03 9.717652685076e+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) PT12060.700S Fri Sep 30 01:41:30 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 0.863246 -0.366342 -0.366740 -0.387118 -0.908694 0.562567 0.530783 0.290309 0.262522 0.291842 -0.690257 0.283923 -0.731837 0.403697 0.410019 0.383439 -0.548749 0.298916 -0.546079 0.260075 -0.563153 0.267633 -0.00000 -24.65717 -24.65584 -24.65582 -19.17289 -19.15300 -19.15065 -19.14643 -19.14315 -19.13770 -6.87789 -1.21476 -1.17311 -1.16896 -1.07426 -1.04752 -1.03996 -1.03405 -1.03264 -1.02007 -0.60375 -0.59884 -0.57241 -0.56690 -0.56381 -0.55870 -0.54695 -0.53448 -0.51468 -0.50778 -0.45461 -0.44455 -0.43353 -0.42461 -0.41872 -0.41739 -0.40966 -0.40349 -0.39697 -0.38787 -0.38198 -0.37068 -0.35377 -0.34521 -0.34338 -0.33893 -0.33136 -0.01600 0.00263 0.01899 0.02565 0.05240 0.06360 0.08037 0.09383 0.09782 0.11323 0.11701 0.12847 0.13201 0.14257 0.15139 0.15430 0.15681 0.16226 0.16440 0.17446 0.18041 0.18921 0.19300 0.19764 0.20347 0.20998 0.22809 0.23357 0.23631 0.24715 0.25173 0.25659 0.26062 0.27271 0.28109 0.28690 0.29183 0.29645 0.30143 0.30996 0.31436 0.32120 0.33826 0.34158 0.35351 0.35752 0.37163 0.37938 0.38654 0.40582 0.42089 0.43300 0.46519 0.47359 0.48320 0.49072 0.49296 0.50625 0.51047 0.53240 0.53955 0.54727 0.55606 0.56446 0.58045 0.59695 0.62742 0.63328 0.63608 0.66619 0.68391 0.76667 0.90684 0.92752 0.93563 0.93916 0.96776 0.97540 0.97704 0.98566 0.99776 1.00326 1.01813 1.01896 1.03765 1.05849 1.06326 1.06956 1.07872 1.09378 1.10458 1.18062 1.21803 1.22081 1.23090 1.25388 1.26675 1.27575 1.28091 1.30214 1.32486 1.32736 1.33596 1.34445 1.35267 1.36791 1.37963 1.38900 1.39261 1.40265 1.41154 1.42721 1.44115 1.45433 1.46478 1.48114 1.49141 1.52307 1.54607 1.56047 1.56691 1.59319 1.60469 1.61774 1.62856 1.67526 1.71221 1.72100 1.73853 1.74622 1.76273 1.81821 1.87753 1.94163 1.96536 1.99093 2.00101 2.00337 2.03065 2.05729 2.07393 2.19473 2.20169 2.23034 2.25324 2.26887 2.27305 2.29216 2.30941 2.35989 2.40218 2.41385 2.45387 2.47668 2.50421 2.52468 2.64884 2.64927 2.66711 2.68207 2.71916 2.75259 2.83120 2.86807 3.07365 3.07525 3.10120 3.10295 3.10623 3.13287 3.16418 3.17741 3.19497 3.20313 3.23177 3.26075 3.27985 3.29354 3.29908 3.30353 3.32344 3.44643 3.60065 3.65986 3.69435 3.69690 3.70728 3.76912 3.78464 3.79848 3.80613 3.81247 3.83099 3.84041 3.86344 3.87348 3.88212 3.88913 3.89073 3.89933 3.91824 3.95219 3.97104 4.07785 4.23649 4.25497 4.38267 4.63878 4.66591 4.95391 4.96016 4.96865 4.97948 5.00481 5.06404 5.33059 5.35305 5.36113 5.36513 5.37863 5.51755 5.60438 5.61985 5.63574 5.63637 5.65180 5.79199 6.29957 6.32475 6.37194 6.40286 6.43428 6.44979 6.49536 6.63217 6.68926 14.53792 49.84604 49.85654 49.86802 49.87825 49.91600 49.95243 66.82034 66.83583 66.84151 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 0.914527 -0.380729 -0.364982 -0.393385 -0.872098 0.558623 0.525901 0.297402 0.278386 0.289491 -0.684124 0.285447 -0.711015 0.387801 0.407252 0.377029 -0.588825 0.296714 -0.584530 0.270979 -0.592004 0.282141 -0.00000 -3.08478964e-01 9.28981918e-01 4.80414097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7841 2.3612 1.2211 2.7715 -50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911 5.4801 -5.0254 -0.4548 -6.5403 4.0868 3.3911 27.9743 15.6886 -0.0297 10.1490 -8.1868 19.3248 -37.7343 13.8108 22.2278 2.4735 -1466.8783 -539.7072 -379.5848 -145.7022 1.1498 17.1192 63.3516 45.6296 3.3617 -364.0675 -303.0481 -142.0261 -28.1888 27.1831 -15.0386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497309 2.648E-9 1.869E-5 -4.9902028,4.3082111,0.6819918,-3.9821501,2.2942188,3.3889674 C01 [X(B1F3H12O6)] -0.8724632 0.5125037 -0.4063401 -0.000006105 0.000045438 0.000039040 -0.000002695 0.000000509 -0.000002630 -0.000011710 -0.000035937 -0.000005250 0.000009191 -0.000006724 -0.000000357 -0.000014264 -0.000016950 -0.000033039 0.000019814 0.000006467 0.000003640 -0.000003125 0.000002289 -0.000012539 -0.000014747 0.000027763 -0.000003254 0.000024129 0.000012271 0.000011574 -0.000030149 -0.000012902 0.000002116 0.000036749 -0.000028774 0.000008372 -0.000016038 0.000019163 -0.000012565 -0.000009931 0.000017857 -0.000020339 0.000012867 -0.000009631 0.000013693 -0.000014967 0.000020110 -0.000006798 0.000024268 -0.000014910 0.000032310 -0.000027657 0.000001360 -0.000020483 -0.000014408 -0.000015547 0.000006057 0.000036605 -0.000021140 0.000000755 -0.000021808 -0.000013365 0.000018450 0.000009070 0.000022713 -0.000023495 0.000014913 -0.000000061 0.000004743 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.567,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-BF3 CONF28 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.5671,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; Optimization 6Agua-BF3 CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3938 1.3964 1.415 1.5085 1.0515 1.0073 1.4476 1.5943 0.9725 0.9614 0.9719 0.962 0.9861 0.9808 0.9802 1.8063 1.7375 1.8027 0.9705 0.962 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 112.3845 110.3065 107.4539 109.5498 107.9299 109.1198 114.354 114.72 112.0161 118.7415 106.157 106.9386 105.3488 105.4825 105.9412 156.487 157.9613 127.3156 106.5036 100.1419 100.3134 106.0454 121.6683 102.0081 106.6683 127.7254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 176.3287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4323 163.7275 175.4911 177.6979 183.9232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 -56.4739 172.1207 -177.8942 50.7004 63.1318 -68.2736 -130.2747 -10.6882 98.6259 -141.7876 62.2299 -48.5342 -165.6088 83.6271 -11.9819 100.5778 112.0725 -135.3679 -19.0893 92.3978 23.0206 -88.3726 -129.2216 -9.274 -119.9476 -8.0756 -130.4398 122.3642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00046 0.00055 0.00074 0.00174 0.00230 0.00313 0.00358 0.00463 0.00584 0.00774 0.01127 0.01176 0.01293 0.01502 0.01696 0.01977 0.02127 0.02245 0.02520 0.02731 0.02818 0.03151 0.03271 0.03318 0.03453 0.04168 0.05216 0.05329 0.05830 0.06376 0.06795 0.08094 0.08195 0.09395 0.09659 0.09933 0.11535 0.12222 0.14805 0.19027 0.20089 0.27875 0.29276 0.30053 0.34329 0.38938 0.39722 0.45853 0.46228 0.47727 0.49188 0.49355 0.50128 0.54024 0.54098 0.54261 0.54306 0.64416 0.98885 1.09681 Angle between quadratic step and forces= 72.46 degrees. 1 2 3 0.00341299 0.00001295 0.00000000 0.00001103 0.00000216 0.00000216 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63382 2.63887 2.67387 2.85059 1.98703 1.90346 2.73562 3.01282 1.83777 1.81679 1.83658 1.81794 1.86353 1.85337 1.85238 3.41339 3.28339 3.40652 1.83405 1.81790 1.81659 1.96148 1.92521 1.87542 1.91200 1.88373 1.90450 1.99585 2.00224 1.95505 2.07243 1.85279 1.86643 1.83868 1.84102 1.84902 2.73121 2.75694 2.22208 1.85884 1.74781 1.75080 1.85084 2.12351 1.78038 1.86171 2.22923 3.07752 3.04442 2.85758 3.06290 3.10141 3.21007 -0.98566 3.00407 -3.10484 0.88489 1.10186 -1.19160 -2.27372 -0.18654 1.72135 -2.47466 1.08612 -0.84708 -2.89042 1.45957 -0.20912 1.75541 1.95603 -2.36261 -0.33317 1.61265 0.40179 -1.54239 -2.25534 -0.16186 -2.09348 -0.14095 -2.27660 2.13566 -0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -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 0.00007 -0.00019 0.00009 -0.00019 -0.00012 -0.00004 0.00000 -0.00025 -0.00006 -0.00006 -0.00007 -0.00005 0.00010 -0.00006 -0.00009 -0.00041 -0.00079 0.00109 -0.00005 0.00002 -0.00002 0.00007 -0.00008 -0.00009 -0.00005 0.00015 0.00000 0.00017 -0.00017 0.00017 0.00268 0.00028 0.00027 0.00043 -0.00026 0.00025 -0.00153 0.00029 0.00608 0.00023 0.00013 0.00022 -0.00035 -0.00505 0.00031 -0.00015 -0.00105 -0.00005 -0.00091 -0.00002 0.00031 -0.00069 -0.00141 0.00216 0.00191 0.00204 0.00180 0.00202 0.00177 -0.00278 -0.00056 -0.00264 -0.00042 0.00159 0.00123 0.00157 0.00120 -0.00149 -0.00381 0.00241 0.00009 0.00094 0.00093 -0.00644 -0.00691 -0.00763 -0.00326 -0.00437 0.00579 0.00647 -0.00068 0.00007 -0.00019 0.00009 -0.00019 -0.00012 -0.00004 0.00000 -0.00025 -0.00006 -0.00006 -0.00007 -0.00005 0.00010 -0.00006 -0.00009 -0.00041 -0.00079 0.00109 -0.00005 0.00002 -0.00002 0.00007 -0.00008 -0.00009 -0.00005 0.00015 0.00000 0.00017 -0.00017 0.00017 0.00267 0.00028 0.00026 0.00043 -0.00026 0.00025 -0.00153 0.00029 0.00607 0.00021 0.00012 0.00022 -0.00036 -0.00505 0.00031 -0.00015 -0.00105 -0.00005 -0.00091 -0.00002 0.00031 -0.00069 -0.00141 0.00216 0.00191 0.00204 0.00180 0.00202 0.00177 -0.00278 -0.00056 -0.00264 -0.00042 0.00159 0.00123 0.00157 0.00120 -0.00149 -0.00381 0.00241 0.00009 0.00094 0.00093 -0.00644 -0.00691 -0.00764 -0.00326 -0.00438 0.00579 0.00647 -0.00068 2.63389 2.63869 2.67396 2.85040 1.98691 1.90342 2.73563 3.01257 1.83771 1.81673 1.83651 1.81789 1.86363 1.85332 1.85229 3.41298 3.28261 3.40762 1.83400 1.81792 1.81657 1.96155 1.92513 1.87533 1.91195 1.88388 1.90450 1.99602 2.00207 1.95522 2.07511 1.85307 1.86669 1.83911 1.84075 1.84928 2.72968 2.75724 2.22815 1.85905 1.74793 1.75102 1.85048 2.11846 1.78069 1.86156 2.22817 3.07747 3.04351 2.85756 3.06320 3.10072 3.20866 -0.98349 3.00599 -3.10280 0.88668 1.10387 -1.18983 -2.27650 -0.18710 1.71871 -2.47508 1.08771 -0.84586 -2.88885 1.46077 -0.21061 1.75161 1.95844 -2.36252 -0.33223 1.61357 0.39534 -1.54930 -2.26298 -0.16512 -2.09786 -0.13516 -2.27014 2.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.011956 0.003415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.205432e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0259818531 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) -0.0212926966 0.000000 1.393758 0.000000 1.396431 2.318395 0.000000 1.414953 2.305095 2.296623 0.000000 1.508466 2.340777 2.349991 2.382392 0.000000 2.165473 2.616994 3.294355 2.708128 1.051493 0.000000 2.135618 3.244517 2.574900 2.728738 1.007268 1.707131 0.000000 2.813902 4.038436 1.848797 2.984400 3.361502 4.308352 3.000004 0.000000 4.473828 3.358591 5.620721 4.960082 4.544648 3.974867 5.517409 7.281393 0.000000 2.897352 3.302247 4.080661 1.856669 3.248890 2.921212 3.628827 4.688823 4.635150 0.000000 3.441423 4.713851 3.441949 3.697038 2.598207 3.177215 1.594317 2.934373 7.090183 4.572640 0.000000 4.163895 5.361980 4.022033 4.592714 3.194890 3.769571 2.223139 3.489137 7.647051 5.486827 0.962012 0.000000 3.349026 3.417896 4.627710 3.564996 2.496049 1.447630 3.057596 5.657182 3.453962 2.972350 4.338950 4.907165 0.000000 3.514438 3.181775 4.812347 3.888118 2.891455 1.951704 3.655736 6.094415 2.508470 3.361621 5.083471 5.625673 0.980764 0.000000 3.414535 4.773617 3.111351 3.553251 2.992797 3.734717 2.095070 2.137682 7.492359 4.691419 0.986139 1.565479 4.980880 5.673426 0.000000 3.446500 3.579494 4.789943 3.266083 2.898289 1.952970 3.395577 5.691582 3.691451 2.218807 4.562530 5.258575 0.980236 1.565518 5.102826 0.000000 3.787690 2.802230 4.934782 4.420824 3.675214 3.112667 4.638876 6.569122 0.961406 4.260299 6.213579 6.730747 2.733766 1.806289 6.655020 3.148189 0.000000 3.021218 1.886852 4.096736 3.744513 3.205332 2.885972 4.209708 5.796357 1.548026 3.917161 5.801025 6.359768 2.932972 2.195908 6.121780 3.271904 0.970540 0.000000 3.564968 4.874822 2.763010 3.555419 3.853260 4.741181 3.263530 0.972504 8.018716 5.067670 2.696859 3.183378 6.051962 6.607754 1.737496 6.054438 7.276143 6.562802 0.000000 3.956526 5.245453 3.281749 3.608365 4.419561 5.217312 3.885046 1.545429 8.375584 5.001530 3.329332 3.917257 6.427663 7.003275 2.387331 6.286361 7.696715 6.971807 0.961990 0.000000 3.656930 3.912905 4.923924 2.785018 3.732040 3.145451 4.119034 5.563572 4.533689 0.971877 5.057747 5.928160 2.736101 3.136909 5.318709 1.802655 4.228836 4.104251 5.890819 5.844761 0.000000 4.363691 4.778740 5.530113 3.319439 4.402125 3.861405 4.615427 5.900165 5.457424 1.550672 5.298865 6.180872 3.458707 3.976646 5.524541 2.508841 5.170513 5.064528 6.095471 5.935411 0.961296 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:-.2393,-.8427,.2923;.8949,-1.6463,.3937;-1.4161,-1.5907,.2177;-.3116,.0456,1.3913;-.1153,-.0438,-.9813;.7606,.5343,-1.047;-.9362,.4851,-1.2284;-3.0441,-.7624,.5038;4.181,-1.3113,-.214;.9448,1.3653,1.7474;-2.2997,1.2741,-1.4733;-2.7108,1.2287,-2.3419;2.0157,1.2551,-1.0231;2.7115,.5643,-.9981;-2.9491,.9065,-.8286;2.0458,1.6992,-.1498;3.4007,-1.0832,-.7272;2.6482,-1.5136,-.2908;-3.7189,-.0728,.3827;-3.9107,.2688,1.2614;1.6621,2.0009,1.5855;1.3938,2.829,1.9933; 1.1489060 0.5519310 0.5057062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.23D-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 -783.549730895044 -783.549730895 1 7.811826169716e+02 -3.213502297904e+03 9.717652608806e+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= 3.13D+01 1.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.02D+00 2.10D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.04D-02 2.27D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-04 1.29D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.16D-07 3.95D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.82D-10 9.13D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-13 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.268 -0.887 63.072 -0.791 -0.122 61.302 81.600 -0.862 75.342 -0.735 0.479 74.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3420.100S Fri Sep 30 01:50:04 2022 -24.65717 -24.65584 -24.65582 -19.17289 -19.15300 -19.15065 -19.14643 -19.14315 -19.13770 -6.87789 -1.21476 -1.17311 -1.16896 -1.07426 -1.04752 -1.03996 -1.03405 -1.03264 -1.02007 -0.60375 -0.59884 -0.57241 -0.56690 -0.56381 -0.55870 -0.54695 -0.53448 -0.51468 -0.50778 -0.45461 -0.44455 -0.43353 -0.42461 -0.41872 -0.41739 -0.40966 -0.40349 -0.39697 -0.38787 -0.38198 -0.37068 -0.35377 -0.34521 -0.34338 -0.33893 -0.33136 -0.01600 0.00263 0.01899 0.02565 0.05240 0.06360 0.08037 0.09383 0.09782 0.11323 0.11701 0.12847 0.13201 0.14257 0.15139 0.15430 0.15681 0.16226 0.16440 0.17446 0.18041 0.18921 0.19300 0.19764 0.20347 0.20998 0.22809 0.23357 0.23631 0.24715 0.25173 0.25659 0.26062 0.27271 0.28109 0.28690 0.29183 0.29645 0.30143 0.30996 0.31436 0.32120 0.33826 0.34158 0.35351 0.35752 0.37163 0.37938 0.38654 0.40582 0.42089 0.43300 0.46519 0.47359 0.48320 0.49072 0.49296 0.50625 0.51047 0.53240 0.53955 0.54727 0.55606 0.56446 0.58045 0.59695 0.62742 0.63328 0.63608 0.66619 0.68391 0.76667 0.90684 0.92752 0.93563 0.93916 0.96776 0.97540 0.97704 0.98566 0.99776 1.00326 1.01813 1.01896 1.03765 1.05849 1.06326 1.06956 1.07872 1.09378 1.10458 1.18062 1.21803 1.22081 1.23090 1.25388 1.26675 1.27575 1.28091 1.30214 1.32486 1.32736 1.33596 1.34445 1.35267 1.36791 1.37963 1.38900 1.39261 1.40265 1.41154 1.42721 1.44115 1.45433 1.46478 1.48114 1.49141 1.52307 1.54607 1.56047 1.56691 1.59319 1.60469 1.61774 1.62856 1.67526 1.71221 1.72100 1.73853 1.74622 1.76273 1.81821 1.87753 1.94163 1.96536 1.99093 2.00101 2.00337 2.03065 2.05729 2.07393 2.19473 2.20169 2.23034 2.25324 2.26887 2.27305 2.29216 2.30941 2.35989 2.40218 2.41385 2.45387 2.47668 2.50421 2.52468 2.64884 2.64927 2.66711 2.68207 2.71916 2.75259 2.83120 2.86807 3.07365 3.07525 3.10120 3.10295 3.10623 3.13287 3.16418 3.17741 3.19497 3.20313 3.23177 3.26075 3.27985 3.29354 3.29908 3.30352 3.32344 3.44643 3.60065 3.65986 3.69435 3.69690 3.70728 3.76912 3.78464 3.79848 3.80613 3.81247 3.83099 3.84041 3.86344 3.87348 3.88212 3.88913 3.89073 3.89933 3.91824 3.95219 3.97104 4.07785 4.23649 4.25497 4.38267 4.63878 4.66591 4.95391 4.96016 4.96865 4.97948 5.00481 5.06404 5.33059 5.35305 5.36113 5.36513 5.37863 5.51755 5.60438 5.61985 5.63574 5.63637 5.65180 5.79199 6.29957 6.32475 6.37194 6.40286 6.43428 6.44979 6.49536 6.63217 6.68926 14.53792 49.84604 49.85654 49.86802 49.87825 49.91600 49.95243 66.82034 66.83583 66.84151 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 0.914527 -0.380729 -0.364982 -0.393385 -0.872098 0.558623 0.525901 0.297403 0.278386 0.289491 -0.684124 0.285447 -0.711015 0.387801 0.407252 0.377029 -0.588825 0.296714 -0.584530 0.270979 -0.592004 0.282141 -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 0.914527 -0.380729 -0.364982 -0.393385 0.212426 0.008575 0.053814 -0.013725 -0.016148 -0.020372 0.00000 -3.08478863e-01 9.28982142e-01 4.80414222e-01 7.42676420e+01 -8.87467847e-01 6.30720889e+01 -7.91317940e-01 -1.21870122e-01 6.13021006e+01 -5.3576 -0.0005 0.0006 0.0008 1.8163 2.6146 21.1501 30.1138 39.7379 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 21.1461 30.1118 39.7329 46.1653 75.8265 93.4908 107.0320 137.2135 168.4526 187.2363 197.0746 202.3823 222.9221 225.8689 237.7510 243.3922 271.6950 281.0425 308.8487 347.2005 352.6672 363.7824 376.4520 402.4775 481.0015 497.1890 511.2880 521.7873 530.5826 578.7392 610.4776 618.6435 740.3272 790.7513 889.8337 916.4598 941.8006 983.4052 1053.1280 1079.8156 1297.3121 1376.1087 1627.6362 1631.0391 1633.3497 1653.5308 1688.0743 1742.7531 2291.8192 3011.4184 3413.5852 3516.7188 3539.9529 3685.7613 3693.5496 3720.2229 3878.2711 3885.8831 3894.9271 3896.2148 5.8927 5.0256 6.1180 5.5598 6.5358 8.8535 7.7043 5.4761 6.3465 6.2107 1.2594 1.1073 1.3021 2.6986 5.7685 5.2536 5.8858 6.2888 1.1842 1.3276 1.1450 1.3197 2.5168 5.0114 1.7880 5.1352 3.3422 1.4969 1.9909 1.1200 1.0735 1.0963 11.6422 1.0427 1.0854 1.1466 5.3126 1.2274 5.7401 3.8005 1.1336 1.1677 1.0804 1.0826 1.0791 1.0748 1.0725 1.0582 1.1116 1.0719 1.0636 1.0464 1.0848 1.0561 1.0560 1.0541 1.0672 1.0718 1.0726 1.0739 0.0016 0.0027 0.0057 0.0070 0.0221 0.0456 0.0520 0.0607 0.1061 0.1283 0.0288 0.0267 0.0381 0.0811 0.1921 0.1834 0.2560 0.2927 0.0666 0.0943 0.0839 0.1029 0.2101 0.4783 0.2437 0.7479 0.5148 0.2401 0.3302 0.2210 0.2357 0.2472 3.7595 0.3841 0.5064 0.5674 2.7763 0.6994 3.7509 2.6109 1.1241 1.3028 1.6864 1.6969 1.6963 1.7314 1.8007 1.8936 3.4400 5.7271 7.3021 7.6244 8.0095 8.4532 8.4878 8.5959 9.4577 9.5352 9.5873 9.6048 1.5263 3.1200 4.1344 4.3238 1.7779 0.7569 2.8923 0.6190 11.7320 3.7217 133.8127 103.4045 134.7326 40.9877 3.9267 27.0013 14.4338 37.1066 110.4344 99.7170 46.2871 1.7573 40.1164 134.1717 33.6429 17.6256 18.7044 78.5586 121.2595 191.8969 149.3181 230.2040 0.2689 15.8540 192.9730 238.9908 331.8781 70.4845 367.1122 306.4072 247.4675 88.0694 59.7213 100.6954 64.2723 16.8107 55.5838 55.4495 2777.0081 1537.7016 742.0057 346.6243 758.6574 412.5597 286.0407 290.1228 90.9668 96.8451 99.4405 131.1123 -0.01 -0.08 -0.09 -0.02 -0.10 -0.11 -0.02 -0.05 -0.10 0.00 -0.09 -0.07 0.00 -0.05 -0.07 0.01 -0.06 -0.06 0.01 -0.01 -0.02 0.07 0.07 0.11 0.04 0.13 0.36 -0.15 0.06 -0.11 0.04 0.09 0.11 -0.05 0.14 0.15 0.00 -0.05 -0.04 0.02 -0.02 0.07 0.07 0.11 0.16 -0.07 0.02 -0.07 0.10 0.04 0.24 0.07 0.00 0.15 0.12 0.14 0.22 0.29 0.14 0.26 -0.21 0.12 -0.11 -0.32 0.13 -0.20 -0.02 0.00 -0.03 0.01 0.06 0.06 0.02 -0.04 -0.08 -0.12 0.03 -0.05 0.02 -0.02 -0.04 -0.00 0.03 0.01 0.00 -0.09 -0.12 0.10 0.11 0.15 -0.01 -0.01 -0.13 -0.04 -0.08 0.08 -0.03 -0.19 -0.21 -0.09 -0.39 -0.17 -0.02 0.06 0.07 -0.02 0.07 0.02 0.03 -0.06 -0.08 -0.03 0.00 0.10 -0.03 0.04 -0.07 -0.02 0.04 -0.04 0.16 0.18 0.21 0.44 0.35 0.20 0.00 -0.12 0.13 0.06 -0.14 0.20 0.01 -0.03 -0.02 -0.07 -0.15 -0.17 -0.08 0.10 0.08 0.22 -0.06 0.02 -0.04 0.00 -0.00 -0.07 0.04 -0.01 -0.07 -0.05 -0.03 -0.07 0.11 0.08 -0.05 0.34 0.39 0.21 -0.07 0.05 -0.09 -0.13 -0.15 -0.07 -0.28 -0.15 -0.08 0.07 -0.02 -0.07 0.08 0.00 -0.09 -0.05 -0.11 -0.06 0.09 -0.03 0.03 0.16 0.19 0.00 0.09 0.08 -0.09 0.07 -0.00 -0.17 0.12 -0.04 0.19 -0.05 0.05 0.24 -0.10 0.19 0.04 -0.06 0.04 -0.02 -0.16 -0.03 -0.02 0.04 0.05 0.15 -0.11 0.09 0.06 -0.02 0.07 0.04 0.02 0.10 0.05 -0.05 0.03 0.01 0.10 0.01 -0.06 -0.29 -0.41 -0.09 0.13 0.05 0.08 -0.05 -0.10 0.12 -0.14 -0.12 0.01 0.06 0.12 0.01 0.07 0.10 0.05 0.01 -0.10 -0.01 0.08 0.11 -0.13 -0.04 -0.20 -0.10 -0.07 -0.19 0.03 0.10 -0.04 -0.03 0.13 -0.07 -0.19 0.24 0.04 -0.39 0.25 -0.12 -0.01 -0.10 0.08 0.02 -0.05 0.11 0.01 -0.15 0.13 -0.04 -0.07 0.06 -0.05 -0.14 0.06 -0.08 -0.10 0.01 -0.02 -0.10 0.05 0.06 0.07 -0.15 -0.02 0.33 -0.04 0.00 -0.13 -0.03 0.18 0.18 -0.03 0.23 0.30 -0.06 -0.20 0.07 -0.14 -0.13 0.14 -0.16 0.11 0.18 -0.09 -0.19 0.07 -0.13 -0.05 0.21 -0.04 0.00 0.17 0.01 0.13 0.14 -0.15 0.14 0.13 -0.14 -0.00 -0.14 -0.07 0.09 -0.18 0.09 -0.01 0.05 0.10 0.05 0.10 -0.09 0.03 -0.01 -0.04 -0.06 -0.21 0.30 -0.07 0.28 0.25 0.02 0.14 0.08 -0.07 0.23 0.16 0.05 0.05 -0.03 0.09 0.07 0.15 -0.09 -0.13 -0.09 -0.14 0.02 -0.18 -0.04 -0.31 -0.21 0.11 -0.07 -0.13 0.06 -0.12 -0.12 -0.12 0.02 -0.15 0.14 -0.06 -0.13 0.15 -0.06 0.01 0.12 -0.03 -0.01 0.06 0.05 -0.02 0.11 0.08 -0.02 -0.13 -0.11 -0.18 -0.06 -0.14 -0.10 -0.02 -0.00 -0.01 0.07 0.11 -0.15 0.03 -0.11 0.21 0.06 0.06 -0.06 -0.21 -0.06 -0.08 -0.19 -0.10 -0.03 -0.19 -0.00 -0.03 0.07 0.05 -0.05 0.22 0.08 0.04 -0.02 0.06 0.14 -0.13 0.14 -0.12 -0.12 0.13 -0.12 -0.12 -0.21 0.18 -0.08 -0.17 0.13 -0.11 0.12 -0.12 -0.12 -0.21 0.18 0.25 -0.08 -0.08 0.26 -0.12 -0.10 0.08 0.06 -0.06 0.06 0.05 -0.06 -0.02 0.07 0.16 -0.18 0.15 -0.11 0.00 -0.03 0.02 -0.01 -0.03 0.07 -0.05 0.07 0.02 -0.02 0.02 -0.01 0.07 -0.08 -0.01 0.06 -0.08 -0.01 0.07 -0.07 -0.00 -0.29 0.14 0.12 0.31 0.19 -0.11 -0.13 -0.13 -0.07 0.06 -0.09 0.07 0.06 -0.03 0.07 0.05 -0.01 -0.01 0.12 0.06 -0.06 0.00 -0.01 0.06 0.01 -0.06 0.02 0.31 0.09 -0.15 0.34 0.02 -0.15 -0.27 0.14 0.02 -0.34 0.19 -0.01 -0.13 -0.12 -0.01 -0.17 -0.12 -0.04 -0.09 -0.08 0.04 -0.08 -0.06 0.07 -0.07 -0.11 -0.15 -0.18 -0.12 0.05 -0.03 -0.02 0.06 -0.05 -0.04 0.09 -0.01 -0.01 0.04 -0.10 -0.05 -0.13 0.15 0.12 -0.04 0.35 0.28 0.13 -0.02 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.00 -0.02 0.11 0.04 -0.01 0.15 0.06 -0.07 0.17 0.00 -0.09 -0.05 0.02 -0.00 0.22 0.08 0.03 0.32 0.29 0.03 0.16 0.39 -0.28 -0.09 0.06 0.02 -0.21 -0.10 0.02 -0.18 0.17 0.04 -0.02 0.08 0.01 -0.01 0.02 0.02 -0.00 -0.01 0.02 -0.00 0.05 -0.02 0.40 -0.10 0.02 0.01 0.38 0.30 -0.10 0.02 -0.02 0.07 -0.02 0.01 0.04 -0.14 0.03 0.00 0.00 0.01 0.02 0.01 -0.03 0.14 -0.08 0.06 0.01 -0.02 0.02 0.17 0.02 -0.11 0.12 -0.05 -0.27 0.32 -0.19 -0.02 0.08 -0.32 -0.02 -0.04 -0.03 -0.01 0.04 -0.02 0.03 0.01 -0.00 0.00 0.02 0.01 -0.01 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.05 0.01 -0.00 -0.30 0.44 0.64 -0.07 0.10 0.03 0.02 -0.02 0.02 0.03 0.01 0.01 -0.00 0.02 -0.02 -0.04 -0.02 0.00 0.01 -0.01 0.01 0.01 0.06 -0.05 -0.00 -0.08 -0.05 -0.15 -0.04 -0.27 -0.03 0.02 -0.01 -0.00 0.05 -0.01 -0.02 0.04 0.02 0.23 -0.03 0.34 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.15 -0.27 -0.29 -0.12 0.15 0.01 -0.01 0.01 -0.00 -0.01 0.04 -0.01 0.01 0.01 -0.00 0.03 0.04 0.06 -0.02 -0.01 -0.02 -0.00 0.11 -0.06 0.03 -0.01 0.01 0.09 -0.01 0.10 -0.00 -0.01 -0.00 0.11 0.04 0.01 -0.03 0.04 -0.03 0.52 -0.13 0.66 0.01 0.01 0.00 -0.01 -0.02 0.02 0.00 0.03 -0.00 0.03 0.01 0.01 0.03 0.00 0.01 0.05 0.02 0.03 0.03 -0.02 -0.03 -0.09 -0.13 -0.25 -0.05 0.13 0.07 -0.02 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.39 -0.03 -0.01 -0.04 0.07 -0.01 -0.05 0.06 -0.09 -0.13 -0.13 -0.02 -0.05 0.07 -0.01 0.03 -0.02 -0.02 0.00 -0.06 -0.04 -0.03 -0.00 0.74 0.30 0.04 -0.01 -0.03 -0.06 0.03 -0.00 -0.08 0.02 -0.01 -0.01 0.02 -0.02 0.05 0.02 0.00 -0.05 0.01 -0.00 -0.01 0.06 -0.01 0.01 0.11 0.02 0.07 0.08 -0.01 0.01 0.06 0.08 0.16 -0.09 0.26 0.10 -0.08 0.12 -0.06 -0.03 0.10 -0.08 -0.08 -0.21 -0.04 -0.02 -0.12 0.17 -0.03 -0.13 0.19 0.03 0.20 0.02 -0.05 -0.08 0.15 -0.05 0.10 -0.04 -0.05 0.03 -0.10 -0.01 -0.01 0.06 -0.54 -0.32 0.06 0.01 -0.02 -0.15 0.35 -0.01 0.06 0.04 -0.06 0.06 -0.02 -0.12 0.17 0.03 0.00 -0.02 0.06 0.01 -0.03 0.08 -0.06 -0.02 0.01 0.00 -0.05 0.10 -0.10 -0.07 0.02 -0.04 -0.02 0.01 0.04 0.15 0.03 -0.10 0.04 -0.19 0.25 -0.21 -0.28 0.38 -0.18 0.05 0.15 -0.14 0.04 0.15 -0.15 -0.16 0.24 -0.21 0.04 0.10 -0.11 0.07 -0.11 -0.01 0.05 -0.09 -0.03 -0.05 -0.09 0.12 -0.01 -0.24 0.18 -0.04 -0.01 0.11 -0.25 -0.02 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.08 0.10 0.08 -0.04 -0.03 0.00 0.00 0.02 0.01 0.00 -0.41 0.14 0.07 -0.06 -0.12 0.00 -0.02 0.02 -0.00 0.00 0.03 -0.17 0.30 0.20 -0.08 0.41 0.05 -0.01 -0.01 0.03 -0.21 0.14 0.30 0.12 -0.21 0.04 -0.00 -0.13 -0.10 0.01 0.03 -0.02 -0.07 -0.00 -0.03 0.06 -0.06 -0.23 0.06 -0.01 -0.33 -0.07 0.01 -0.00 -0.03 0.06 -0.16 -0.04 -0.05 0.12 -0.08 0.01 0.00 -0.02 0.02 0.01 0.00 -0.04 0.04 0.04 0.10 -0.03 -0.18 -0.21 0.10 -0.07 -0.15 0.04 0.03 -0.02 -0.02 0.32 0.08 -0.18 0.45 -0.04 -0.25 0.04 0.04 0.01 0.07 0.07 0.00 0.24 0.11 -0.26 0.03 0.03 0.02 -0.00 0.01 0.01 -0.09 0.05 -0.09 -0.17 -0.18 0.22 0.18 -0.07 0.26 0.02 -0.00 -0.02 -0.04 0.01 -0.08 -0.05 -0.07 0.02 -0.07 -0.08 -0.08 0.01 -0.17 0.22 -0.10 0.05 -0.10 0.02 0.02 -0.00 0.02 -0.04 0.06 0.05 0.08 0.01 0.01 0.05 0.13 -0.23 -0.06 0.18 -0.05 0.01 -0.18 -0.15 0.00 0.04 -0.17 0.09 0.04 0.36 0.12 0.08 0.32 0.09 0.09 -0.11 -0.09 0.03 0.31 0.07 0.10 -0.05 0.11 -0.02 -0.21 0.14 -0.27 0.05 0.05 -0.06 -0.12 0.15 -0.14 0.01 -0.04 -0.08 -0.02 -0.01 -0.16 -0.01 0.00 0.00 0.02 0.03 -0.01 -0.02 0.03 -0.00 -0.02 -0.04 0.03 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.08 -0.11 0.12 0.13 0.35 -0.02 -0.05 0.00 0.01 0.01 0.01 0.01 -0.04 -0.02 -0.05 0.77 -0.03 0.00 -0.01 0.00 0.01 0.00 0.01 -0.09 -0.16 -0.18 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.03 0.02 -0.03 0.03 -0.02 0.02 -0.34 0.14 -0.12 0.01 0.01 -0.00 0.02 0.00 0.02 0.02 -0.01 -0.01 -0.02 -0.06 0.00 0.04 -0.03 -0.01 -0.00 0.04 -0.04 -0.00 0.06 0.04 -0.00 0.06 0.03 -0.01 0.08 0.10 0.06 0.10 0.39 0.17 0.33 -0.11 -0.17 0.17 0.02 0.00 0.03 0.01 0.23 -0.10 -0.09 -0.03 0.01 -0.01 -0.10 -0.07 -0.08 -0.03 -0.19 -0.14 0.03 -0.09 0.04 -0.01 -0.03 -0.01 0.18 -0.05 0.30 -0.01 -0.03 0.01 -0.07 0.45 -0.20 -0.01 -0.01 0.01 0.15 0.11 -0.14 0.01 0.00 0.01 0.00 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.05 -0.06 -0.03 -0.04 -0.26 0.09 0.19 -0.06 -0.33 0.36 0.12 0.01 -0.03 -0.01 -0.14 0.18 0.05 0.02 0.03 -0.01 -0.03 -0.02 -0.13 0.00 0.12 0.07 0.02 -0.18 0.10 -0.02 -0.02 -0.00 0.08 0.04 0.23 -0.00 0.03 0.00 0.01 -0.33 0.14 -0.01 -0.03 0.02 0.36 0.26 -0.31 -0.01 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.05 -0.00 0.02 0.03 -0.03 -0.03 0.05 0.03 -0.05 0.07 0.05 -0.05 -0.00 -0.02 -0.03 -0.04 -0.18 0.18 0.42 -0.13 0.20 -0.24 -0.17 0.03 -0.05 -0.01 -0.07 0.31 0.02 0.01 0.01 0.03 -0.09 -0.10 0.08 -0.02 0.09 0.00 0.08 0.12 -0.04 -0.02 -0.03 -0.01 0.21 -0.10 0.31 -0.00 0.03 0.01 -0.08 -0.31 0.13 0.01 0.02 -0.03 -0.26 -0.19 0.22 -0.02 -0.02 -0.00 0.06 0.09 -0.00 -0.09 0.08 0.04 -0.01 -0.11 0.04 0.00 -0.12 -0.11 -0.05 -0.08 -0.05 0.02 -0.05 -0.05 0.01 -0.01 0.11 0.17 0.56 -0.09 0.13 -0.12 -0.05 -0.03 0.06 0.01 0.00 -0.36 0.01 0.08 0.07 0.04 -0.02 -0.03 0.08 0.06 -0.04 0.06 0.07 0.08 0.03 -0.05 -0.04 -0.02 0.20 -0.03 0.44 0.01 -0.04 -0.01 0.13 0.23 -0.09 0.01 0.02 -0.04 -0.10 -0.09 0.10 0.07 0.02 -0.00 0.04 -0.08 -0.17 0.04 0.08 0.13 -0.23 0.02 0.01 0.29 -0.00 0.06 0.36 0.09 0.10 0.33 -0.06 -0.04 0.08 0.08 -0.06 0.10 0.14 -0.06 0.21 -0.18 0.00 -0.06 0.02 0.00 -0.28 -0.02 0.10 -0.15 -0.04 -0.04 -0.14 -0.05 0.08 0.06 0.04 0.13 -0.14 0.15 -0.13 -0.00 -0.04 0.01 0.13 -0.26 0.02 -0.00 0.01 -0.02 0.04 -0.01 -0.01 0.03 0.04 0.02 -0.20 -0.11 0.17 0.06 -0.05 0.01 0.11 -0.05 -0.00 -0.03 0.09 0.00 -0.07 -0.01 -0.07 -0.07 -0.02 0.04 -0.10 -0.02 0.01 -0.12 0.03 0.27 0.24 0.20 -0.22 -0.02 -0.02 0.01 -0.01 0.00 -0.06 -0.02 -0.01 0.03 0.55 0.02 -0.25 0.02 0.01 0.01 0.00 -0.01 0.03 -0.39 0.05 -0.31 0.04 0.03 -0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.05 0.00 0.01 0.02 0.02 -0.25 0.12 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.09 0.12 0.09 -0.11 -0.12 -0.06 0.25 0.05 -0.06 -0.09 0.08 0.21 -0.14 -0.11 -0.17 -0.25 -0.08 -0.27 -0.20 -0.10 -0.05 0.05 0.07 -0.01 0.07 0.10 -0.08 0.09 -0.07 0.17 0.01 0.00 0.01 0.13 -0.06 -0.05 0.07 0.02 0.01 -0.06 -0.09 0.34 -0.06 0.04 -0.04 -0.18 0.08 -0.01 -0.02 0.02 0.01 0.14 -0.46 -0.22 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 0.04 0.02 -0.13 -0.00 -0.02 0.14 0.02 0.03 0.13 -0.03 -0.17 -0.07 -0.03 0.19 -0.13 -0.02 0.20 -0.13 -0.09 0.13 -0.11 0.05 0.05 -0.02 0.06 -0.03 -0.09 -0.03 0.07 0.11 0.04 -0.02 -0.01 -0.12 0.04 0.06 -0.00 0.00 -0.02 -0.18 -0.17 0.26 0.10 0.03 0.09 -0.14 0.04 -0.03 -0.00 0.03 0.02 0.13 -0.59 -0.37 -0.02 -0.01 0.00 0.03 0.00 0.01 0.01 -0.00 0.01 0.10 0.08 -0.09 0.02 0.04 -0.04 -0.03 -0.05 0.03 0.06 0.03 0.04 -0.04 -0.05 0.01 -0.01 0.05 -0.08 0.00 0.03 -0.06 -0.03 0.07 -0.02 0.04 0.04 -0.04 -0.08 -0.06 0.11 0.13 -0.10 0.07 0.00 -0.01 0.00 0.07 0.00 -0.03 -0.02 -0.03 0.02 0.14 0.13 -0.34 -0.04 0.01 -0.03 0.11 -0.16 0.09 0.02 -0.02 -0.03 -0.18 0.71 0.37 -0.01 0.00 0.00 0.01 -0.04 0.02 -0.00 0.02 -0.01 -0.06 -0.06 0.12 -0.06 0.05 -0.03 -0.10 0.08 0.00 -0.01 -0.09 0.02 0.05 -0.02 0.04 0.12 -0.00 -0.07 0.20 -0.02 -0.00 0.17 0.13 0.09 0.14 0.12 -0.15 0.03 0.04 -0.02 0.05 -0.02 0.19 -0.04 -0.01 0.05 0.58 -0.06 -0.25 -0.02 -0.00 -0.02 -0.00 0.01 0.07 -0.36 -0.08 -0.33 -0.13 -0.00 -0.01 0.00 -0.00 0.00 0.05 -0.12 -0.03 0.00 0.03 0.01 -0.05 -0.20 0.09 -0.01 -0.00 0.00 0.05 0.03 -0.02 -0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.01 0.00 0.03 0.01 -0.04 -0.03 -0.00 0.01 0.02 0.05 0.05 0.01 0.01 0.06 -0.00 0.37 -0.21 0.84 0.01 -0.00 -0.01 -0.08 0.03 0.03 0.03 0.01 -0.01 0.03 0.02 0.01 0.03 0.03 0.04 -0.19 -0.18 0.10 -0.01 -0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.03 0.00 -0.04 0.11 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.05 -0.09 -0.09 0.02 0.07 0.03 -0.32 -0.30 0.04 -0.02 0.02 0.03 -0.04 0.05 0.06 -0.01 0.00 -0.00 0.07 0.03 -0.04 0.01 -0.01 -0.01 0.10 0.09 0.53 0.02 -0.16 -0.06 -0.40 0.33 -0.18 0.01 -0.02 -0.03 -0.04 0.27 0.18 0.02 0.02 0.00 -0.07 -0.06 0.01 0.01 -0.02 0.01 0.03 0.06 -0.13 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.02 0.02 -0.04 -0.03 -0.01 -0.03 -0.05 0.55 0.52 -0.08 -0.02 0.00 0.03 -0.06 0.05 -0.05 0.02 -0.01 -0.00 -0.15 -0.02 0.08 0.01 -0.01 -0.01 0.07 0.06 0.30 -0.02 0.25 0.12 -0.19 0.22 -0.12 0.01 -0.01 -0.02 -0.04 0.19 0.11 -0.04 -0.03 -0.00 0.13 0.10 -0.01 0.01 -0.01 0.01 0.00 0.03 -0.08 0.00 0.10 -0.06 -0.32 0.20 -0.01 0.33 0.19 0.03 0.01 -0.26 -0.29 -0.04 -0.24 0.34 -0.09 -0.25 0.26 -0.02 -0.30 0.20 -0.17 -0.15 0.05 0.03 0.05 -0.02 0.01 0.02 0.08 -0.01 0.01 -0.01 -0.04 0.00 0.01 0.02 0.01 0.00 0.07 0.07 -0.01 -0.01 0.04 0.01 0.08 0.08 -0.04 0.00 0.00 -0.00 0.04 -0.10 -0.03 0.01 0.01 -0.00 -0.02 0.03 -0.02 -0.00 -0.00 -0.00 0.05 0.04 -0.04 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.18 0.34 0.23 -0.11 -0.24 -0.08 -0.03 -0.03 0.02 -0.03 -0.12 0.02 0.04 -0.01 0.23 0.00 0.01 0.01 0.06 -0.04 -0.02 -0.00 0.01 0.00 -0.36 -0.37 0.14 -0.05 0.06 -0.02 0.40 0.30 -0.18 0.02 0.00 -0.01 -0.06 0.19 0.04 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.02 -0.01 0.05 0.05 -0.11 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.05 -0.13 0.21 0.13 0.29 0.08 0.09 0.09 -0.07 0.02 0.08 -0.02 0.01 0.01 0.18 0.00 0.00 -0.01 -0.08 0.02 0.03 -0.03 -0.03 0.03 0.26 0.27 -0.16 0.17 -0.33 -0.02 0.38 0.44 -0.25 -0.01 -0.00 0.01 0.04 -0.13 -0.03 -0.01 0.01 0.00 -0.00 -0.08 0.04 -0.01 -0.02 -0.00 0.07 0.06 -0.11 -0.01 0.00 -0.09 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 -0.01 -0.01 0.05 -0.04 0.08 -0.03 0.05 0.21 -0.18 -0.19 0.15 0.02 0.05 -0.01 -0.00 0.00 0.07 0.00 -0.04 -0.00 0.03 0.07 -0.02 -0.01 -0.02 0.01 0.20 0.19 -0.09 -0.30 0.73 0.10 0.11 0.18 -0.10 -0.01 -0.00 0.00 0.03 -0.09 -0.02 0.02 -0.02 -0.01 0.00 0.18 -0.09 -0.00 -0.01 0.00 0.04 0.03 -0.05 -0.05 -0.20 0.52 -0.05 0.06 -0.04 0.05 0.05 -0.03 0.01 -0.05 -0.12 0.04 0.11 -0.14 -0.08 -0.01 -0.13 0.18 0.35 0.19 -0.09 -0.09 0.09 0.00 0.01 -0.00 0.02 0.00 -0.00 0.02 -0.05 0.00 -0.01 0.06 0.02 -0.04 -0.02 0.01 -0.08 -0.04 0.02 -0.18 0.54 0.09 -0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.03 0.02 0.02 -0.02 -0.01 0.01 0.16 -0.08 -0.00 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 -0.06 -0.07 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.02 0.03 -0.01 -0.04 -0.01 0.09 -0.13 0.13 0.22 0.56 0.48 0.03 0.03 -0.00 -0.03 -0.09 0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.13 0.09 0.04 0.00 0.04 -0.01 -0.35 -0.34 0.14 0.08 -0.01 0.06 0.03 -0.12 0.07 0.01 0.00 -0.01 -0.04 0.12 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.13 0.56 0.17 0.12 -0.12 0.01 -0.05 -0.07 -0.02 0.01 -0.10 -0.10 -0.02 -0.07 0.01 0.19 -0.33 -0.07 0.24 0.41 0.09 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.03 -0.11 -0.00 -0.02 -0.01 -0.03 0.04 0.01 -0.00 0.03 0.00 -0.21 -0.20 0.05 -0.08 0.21 0.05 0.13 -0.02 0.02 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.11 -0.05 -0.00 -0.01 -0.00 -0.05 -0.02 0.01 0.45 0.09 0.04 -0.10 0.06 -0.01 -0.13 -0.08 -0.01 -0.02 -0.02 -0.01 0.01 -0.03 -0.01 -0.11 0.10 -0.27 -0.13 0.14 0.74 -0.03 -0.06 0.01 -0.03 -0.03 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.15 0.10 0.04 -0.00 -0.00 0.01 -0.04 -0.04 -0.01 0.09 -0.06 0.04 0.05 0.04 -0.02 -0.00 0.00 -0.00 -0.01 0.07 0.03 -0.00 0.00 0.00 -0.03 0.04 -0.02 0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.07 0.04 0.02 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.04 -0.22 0.49 0.43 -0.21 -0.11 0.51 0.03 0.03 -0.01 0.03 0.05 -0.02 -0.02 0.02 -0.05 0.01 0.00 -0.01 -0.10 0.02 0.04 0.02 -0.02 -0.02 0.21 0.18 0.02 0.07 -0.11 -0.01 -0.26 -0.11 0.04 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 0.10 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.02 0.03 -0.03 0.78 0.21 0.20 -0.44 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 -0.01 0.01 0.08 -0.01 -0.03 0.01 0.00 -0.03 0.03 0.02 0.09 -0.04 0.09 0.03 -0.16 -0.16 0.07 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.00 -0.00 0.00 -0.02 0.03 -0.02 0.01 0.00 -0.00 -0.04 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.04 0.03 -0.04 -0.06 0.04 0.00 -0.02 -0.14 -0.35 -0.34 0.37 0.07 -0.10 -0.07 0.01 0.00 0.00 -0.09 -0.04 0.05 -0.01 0.00 -0.01 0.03 0.05 0.10 -0.08 -0.02 -0.10 0.10 -0.07 0.03 -0.01 0.04 -0.05 0.44 -0.28 0.46 0.00 -0.00 0.01 -0.08 0.08 -0.05 -0.01 0.00 0.01 0.10 0.05 -0.04 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 0.01 -0.00 -0.02 0.10 0.64 -0.07 -0.07 0.08 0.08 -0.11 -0.08 -0.03 -0.01 -0.01 0.22 0.09 -0.11 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.21 0.05 0.24 0.02 -0.02 0.01 -0.00 0.01 -0.01 0.09 -0.06 0.10 -0.02 0.02 -0.05 0.36 -0.37 0.22 -0.01 0.00 0.01 0.12 0.06 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 0.01 0.02 -0.02 0.01 -0.02 -0.13 0.09 0.09 -0.09 0.35 -0.50 -0.37 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.02 0.02 0.06 -0.01 -0.01 -0.01 0.02 -0.04 0.03 0.00 -0.01 0.01 -0.11 0.08 -0.11 0.00 -0.00 0.01 -0.07 0.08 -0.04 -0.05 0.01 0.04 0.52 0.27 -0.20 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.11 0.13 -0.09 0.04 0.06 -0.03 0.04 -0.03 -0.32 -0.04 -0.04 0.05 -0.01 0.02 0.01 -0.05 -0.01 -0.02 0.44 0.18 -0.23 0.01 -0.01 0.01 0.00 -0.00 -0.07 0.43 0.06 0.51 -0.06 0.04 -0.02 -0.00 0.01 -0.01 0.06 -0.04 0.06 0.00 -0.01 0.03 -0.17 0.20 -0.11 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.08 -0.14 0.02 -0.12 -0.13 0.08 0.01 0.00 -0.04 0.06 0.08 -0.06 -0.03 0.05 0.05 -0.01 -0.00 -0.00 0.07 0.04 -0.04 -0.04 0.01 -0.04 0.17 0.20 0.59 0.09 -0.01 0.09 0.54 -0.36 0.16 -0.00 -0.01 0.00 -0.07 0.05 -0.06 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.07 -0.04 0.04 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.03 0.48 -0.46 0.29 -0.37 -0.38 0.22 0.01 0.00 -0.04 0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.07 0.04 -0.04 0.01 0.01 0.01 -0.13 -0.14 -0.16 0.12 -0.03 0.10 -0.13 0.10 -0.03 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.00 0.79 0.58 -0.13 0.10 0.00 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.07 -0.01 0.02 0.01 0.01 -0.01 0.05 0.03 0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.04 -0.02 -0.08 -0.06 0.02 0.79 -0.52 0.26 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.03 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.11 0.04 -0.08 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.12 -0.07 0.04 0.06 -0.06 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.04 0.02 -0.04 -0.03 0.00 -0.09 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.65 -0.35 0.65 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.04 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.03 0.56 -0.55 -0.02 -0.01 -0.01 0.01 0.01 0.30 0.52 0.00 0.00 -0.00 -0.04 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.09 -0.08 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.43 0.41 -0.01 -0.00 -0.00 0.00 0.04 0.37 0.69 -0.00 -0.00 0.00 0.06 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.63 0.67 -0.09 0.01 -0.00 0.00 -0.20 -0.19 0.05 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.03 0.06 -0.00 -0.02 -0.03 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.04 -0.04 0.02 0.06 -0.09 -0.19 0.01 0.01 -0.00 -0.01 0.06 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.19 0.20 -0.03 0.02 -0.00 0.01 0.66 0.61 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.00 -0.01 -0.01 0.01 0.00 0.06 0.12 0.00 0.00 -0.00 -0.09 -0.05 0.05 0.01 -0.01 0.01 0.02 -0.03 -0.06 -0.04 -0.03 0.01 0.04 -0.21 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.05 0.06 -0.01 -0.24 0.05 -0.13 0.08 0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.03 0.03 0.74 0.42 -0.40 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.06 0.41 0.03 0.91 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.15 -0.05 -0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.05 -0.21 0.36 0.88 -0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.27 0.07 -0.17 0.17 0.12 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.06 -0.04 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.06 -0.02 -0.24 0.80 0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.75 -0.21 0.47 0.06 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 0.18 0.12 -0.13 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.00 -0.02 -0.01 -0.08 0.28 0.14 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 176.06790 1570.83454 3269.86766 3568.75463 0.99993 -0.01045 0.00463 0.01022 0.9988 0.0479 -0.00512 -0.04785 0.99884 asymmetric 1 0.05514 0.02649 0.02427 1.14891 0.55193 0.50571 429240.0 30.42 43.32 57.17 66.42 109.10 134.51 154.00 197.42 242.37 269.39 283.55 291.18 320.74 324.97 342.07 350.19 390.91 404.36 444.36 499.54 507.41 523.40 541.63 579.08 692.05 715.34 735.63 750.74 763.39 832.68 878.34 890.09 1065.17 1137.71 1280.27 1318.58 1355.04 1414.90 1515.22 1553.61 1866.54 1979.91 2341.81 2346.70 2350.03 2379.06 2428.76 2507.43 3297.42 4332.76 4911.39 5059.77 5093.20 5302.99 5314.19 5352.57 5579.97 5590.92 5603.93 5605.78 0.163489 0.182123 0.183067 0.116022 -783.386242 -783.367608 -783.366664 -783.433709 114.284 62.660 141.109 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.284 112.506 56.698 68.421 1 0.593 1.985 6.524 2 0.594 1.984 5.822 3 0.594 1.981 5.272 4 0.595 1.979 4.975 5 0.599 1.965 3.996 6 0.603 1.954 3.586 7 0.606 1.944 3.322 8 0.614 1.916 2.842 9 0.625 1.881 2.453 10 0.632 1.857 2.255 11 0.636 1.844 2.160 12 0.639 1.837 2.111 13 0.649 1.806 1.935 14 0.650 1.802 1.912 15 0.656 1.783 1.820 16 0.659 1.774 1.778 17 0.675 1.725 1.585 18 0.681 1.709 1.527 19 0.698 1.657 1.368 20 0.725 1.581 1.179 21 0.729 1.570 1.154 22 0.737 1.547 1.106 23 0.747 1.520 1.053 24 0.768 1.465 0.954 25 0.837 1.292 0.707 26 0.853 1.256 0.665 27 0.866 1.225 0.630 28 0.877 1.202 0.606 29 0.886 1.182 0.586 30 0.935 1.077 0.488 31 0.970 1.010 0.432 32 0.979 0.993 0.419 0.430368e-53 -53.366160 -122.880124 0.681456e+22 21.833438 50.273349 0.305796e-67 -67.514568 -155.458039 1 0.979539e+01 0.991022 2.281912 2 0.687578e+01 0.837322 1.928005 3 0.520746e+01 0.716626 1.650093 4 0.447949e+01 0.651228 1.499509 5 0.271769e+01 0.434200 0.999783 6 0.219784e+01 0.341996 0.787474 7 0.191474e+01 0.282111 0.649584 8 0.148299e+01 0.171140 0.394063 9 0.119694e+01 0.078071 0.179765 10 0.106998e+01 0.029377 0.067644 11 0.101290e+01 0.005566 0.012816 12 0.984338e+00 -0.006856 -0.015786 13 0.886228e+00 -0.052455 -0.120781 14 0.873566e+00 -0.058704 -0.135172 15 0.825573e+00 -0.083245 -0.191678 16 0.804363e+00 -0.094548 -0.217705 17 0.710701e+00 -0.148313 -0.341504 18 0.683725e+00 -0.165119 -0.380200 19 0.612659e+00 -0.212781 -0.489947 20 0.532354e+00 -0.273800 -0.630447 21 0.522246e+00 -0.282125 -0.649616 22 0.502573e+00 -0.298801 -0.688015 23 0.481476e+00 -0.317426 -0.730900 24 0.442043e+00 -0.354536 -0.816348 25 0.347406e+00 -0.459163 -1.057262 26 0.331388e+00 -0.479663 -1.104466 27 0.318214e+00 -0.497280 -1.145030 28 0.308840e+00 -0.510266 -1.174931 29 0.301257e+00 -0.521062 -1.199790 30 0.263632e+00 -0.579002 -1.333201 31 0.241955e+00 -0.616265 -1.419003 32 0.236727e+00 -0.625752 -1.440847 0.484205e+08 7.685029 17.695434 1 0.103081e+02 1.013180 2.332934 2 0.739394e+01 0.868876 2.000660 3 0.573141e+01 0.758262 1.745962 4 0.500731e+01 0.699604 1.610898 5 0.326330e+01 0.513658 1.182740 6 0.275399e+01 0.439963 1.013052 7 0.247895e+01 0.394268 0.907835 8 0.206502e+01 0.314923 0.725138 9 0.179717e+01 0.254590 0.586215 10 0.168104e+01 0.225579 0.519415 11 0.162959e+01 0.212077 0.488326 12 0.160405e+01 0.205217 0.472530 13 0.151755e+01 0.181142 0.417095 14 0.150654e+01 0.177980 0.409814 15 0.146518e+01 0.165891 0.381977 16 0.144710e+01 0.160499 0.369562 17 0.136896e+01 0.136391 0.314053 18 0.134704e+01 0.129381 0.297911 19 0.129079e+01 0.110856 0.255255 20 0.123034e+01 0.090026 0.207293 21 0.122301e+01 0.087429 0.201314 22 0.120893e+01 0.082401 0.189734 23 0.119413e+01 0.077052 0.177419 24 0.116738e+01 0.067214 0.154766 25 0.110884e+01 0.044870 0.103318 26 0.109985e+01 0.041333 0.095172 27 0.109267e+01 0.038490 0.088626 28 0.108769e+01 0.036506 0.084058 29 0.108374e+01 0.034926 0.080421 30 0.106524e+01 0.027449 0.063205 31 0.105547e+01 0.023444 0.053982 32 0.105321e+01 0.022514 0.051841 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.153262e+07 6.185434 14.242489 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7841 2.3612 1.2211 2.7715 -50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911 5.4801 -5.0254 -0.4548 -6.5403 4.0868 3.3911 27.9743 15.6886 -0.0297 10.1490 -8.1868 19.3248 -37.7343 13.8108 22.2278 2.4735 -1466.8782 -539.7072 -379.5848 -145.7022 1.1497 17.1193 63.3516 45.6296 3.3617 -364.0675 -303.0481 -142.0261 -28.1888 27.1831 -15.0386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497309 1.047E-9 1.869E-5 0.1634889 0.1821228 -783.3676081 -783.3666639 -783.4337093 -4.9902025,4.3082109,0.6819916,-3.9821503,2.2942186,3.3889674 C01 [X(B1F3H12O6)] -0.8724634 0.5125036 -0.4063403 1.870988 0.07414 -0.0046283 0.0018825 2.009401 -0.0018912 -0.0543347 0.096749 1.8138741 -0.6076507 0.2332987 0.0711614 0.2222691 -1.1249942 -0.0885158 0.0898507 -0.1149911 -0.4793759 -0.7446249 -0.3034305 -0.0507938 -0.2615605 -1.0379681 -0.0905966 -0.0434356 -0.0856088 -0.4556614 -0.7811106 -0.0135005 -0.3060606 0.0022368 -0.5695445 0.08633 -0.2919844 0.0535944 -0.8461746 -0.8905795 -0.2446538 0.2217387 -0.2223962 -1.3459601 -0.1955766 0.2378103 -0.2004583 -0.9162545 0.6994574 0.67582 0.1142214 0.5971428 1.1405926 0.0968399 0.1111911 0.1129415 0.2854328 0.3266351 -0.3125735 -0.1303154 -0.2525663 1.0548926 0.3906718 -0.0930076 0.3717336 0.4618108 0.3475599 -0.0856444 -0.0113563 -0.031244 0.6436027 0.0191302 0.0158093 -0.0105724 0.2214544 0.2959627 0.0185705 0.0586061 -0.0139535 0.3187176 -0.0356501 0.0524094 -0.0743515 0.236802 0.524343 0.1396236 0.0929717 0.1374008 0.3051067 0.0969737 0.0797917 0.0719209 0.3526926 -0.6873066 0.1248721 0.239679 0.05312 -0.9483822 0.0310441 0.1924244 0.0198127 -0.6800696 0.3266334 -0.0394233 -0.0520103 -0.0245942 0.2517212 -0.0534939 -0.018165 -0.0084909 0.2660043 -0.9145924 -0.1687984 -0.0955577 -0.1158842 -1.0661319 0.0377575 -0.0925276 0.0340149 -0.6587514 0.5598107 -0.2541456 -0.0780661 -0.2174541 0.5412776 0.022946 -0.079194 0.0087052 0.2634667 0.4509862 0.1430895 -0.2294189 0.147541 0.466363 -0.2300839 -0.2339468 -0.2625676 0.5307055 0.383902 -0.0255411 0.1547524 -0.0477487 0.3274202 -0.1930817 0.1602454 -0.1605393 0.6184343 -0.7177871 0.1149699 -0.0659304 0.104941 -0.8090032 0.0390001 -0.0600603 0.0603355 -0.4587657 0.3137558 0.0408508 0.0346163 0.0173127 0.6076537 -0.0341171 0.0489114 -0.0533455 0.2496382 -0.6814196 -0.077701 0.102197 -0.0930511 -0.8535654 0.0915158 0.1045969 0.0922443 -0.5012589 0.3057176 0.0160723 0.0150088 0.0208997 0.3643444 -0.0180285 -0.0121528 0.0231622 0.1867592 -0.6695449 -0.0804174 -0.0755339 -0.0972524 -0.5119298 -0.0491799 -0.0910007 -0.0294633 -0.8052401 0.2888642 0.024522 -0.005281 0.0729589 0.2363863 0.0780061 -0.0232311 0.0551746 0.314477 63.0541305|0.780375|74.1879079|-0.1010887|1.3663458|61.399793 -0.000006106 0.000045434 0.000039032 -0.000002684 0.000000489 -0.000002639 -0.000011690 -0.000035915 -0.000005246 0.000009176 -0.000006713 -0.000000375 -0.000014240 -0.000016970 -0.000033015 0.000019793 0.000006444 0.000003628 -0.000003150 0.000002329 -0.000012524 -0.000014743 0.000027754 -0.000003254 0.000024129 0.000012272 0.000011576 -0.000030151 -0.000012902 0.000002115 0.000036772 -0.000028771 0.000008374 -0.000016042 0.000019160 -0.000012584 -0.000009947 0.000017870 -0.000020311 0.000012889 -0.000009646 0.000013685 -0.000014983 0.000020097 -0.000006783 0.000024265 -0.000014902 0.000032290 -0.000027661 0.000001359 -0.000020483 -0.000014407 -0.000015547 0.000006056 0.000036610 -0.000021134 0.000000764 -0.000021815 -0.000013361 0.000018439 0.000009073 0.000022711 -0.000023491 0.000014912 -0.000000061 0.000004744 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.567,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; Gaussian 16 30-Sep-2022 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.5671,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; 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 CONF28 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 46 677.0259818531 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) -0.0212926966 0.000000 1.393758 0.000000 1.396431 2.318395 0.000000 1.414953 2.305095 2.296623 0.000000 1.508466 2.340777 2.349991 2.382392 0.000000 2.165473 2.616994 3.294355 2.708128 1.051493 0.000000 2.135618 3.244517 2.574900 2.728738 1.007268 1.707131 0.000000 2.813902 4.038436 1.848797 2.984400 3.361502 4.308352 3.000004 0.000000 4.473828 3.358591 5.620721 4.960082 4.544648 3.974867 5.517409 7.281393 0.000000 2.897352 3.302247 4.080661 1.856669 3.248890 2.921212 3.628827 4.688823 4.635150 0.000000 3.441423 4.713851 3.441949 3.697038 2.598207 3.177215 1.594317 2.934373 7.090183 4.572640 0.000000 4.163895 5.361980 4.022033 4.592714 3.194890 3.769571 2.223139 3.489137 7.647051 5.486827 0.962012 0.000000 3.349026 3.417896 4.627710 3.564996 2.496049 1.447630 3.057596 5.657182 3.453962 2.972350 4.338950 4.907165 0.000000 3.514438 3.181775 4.812347 3.888118 2.891455 1.951704 3.655736 6.094415 2.508470 3.361621 5.083471 5.625673 0.980764 0.000000 3.414535 4.773617 3.111351 3.553251 2.992797 3.734717 2.095070 2.137682 7.492359 4.691419 0.986139 1.565479 4.980880 5.673426 0.000000 3.446500 3.579494 4.789943 3.266083 2.898289 1.952970 3.395577 5.691582 3.691451 2.218807 4.562530 5.258575 0.980236 1.565518 5.102826 0.000000 3.787690 2.802230 4.934782 4.420824 3.675214 3.112667 4.638876 6.569122 0.961406 4.260299 6.213579 6.730747 2.733766 1.806289 6.655020 3.148189 0.000000 3.021218 1.886852 4.096736 3.744513 3.205332 2.885972 4.209708 5.796357 1.548026 3.917161 5.801025 6.359768 2.932972 2.195908 6.121780 3.271904 0.970540 0.000000 3.564968 4.874822 2.763010 3.555419 3.853260 4.741181 3.263530 0.972504 8.018716 5.067670 2.696859 3.183378 6.051962 6.607754 1.737496 6.054438 7.276143 6.562802 0.000000 3.956526 5.245453 3.281749 3.608365 4.419561 5.217312 3.885046 1.545429 8.375584 5.001530 3.329332 3.917257 6.427663 7.003275 2.387331 6.286361 7.696715 6.971807 0.961990 0.000000 3.656930 3.912905 4.923924 2.785018 3.732040 3.145451 4.119034 5.563572 4.533689 0.971877 5.057747 5.928160 2.736101 3.136909 5.318709 1.802655 4.228836 4.104251 5.890819 5.844761 0.000000 4.363691 4.778740 5.530113 3.319439 4.402125 3.861405 4.615427 5.900165 5.457424 1.550672 5.298865 6.180872 3.458707 3.976646 5.524541 2.508841 5.170513 5.064528 6.095471 5.935411 0.961296 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:-.2393,-.8427,.2923;.8949,-1.6463,.3937;-1.4161,-1.5907,.2177;-.3116,.0456,1.3913;-.1153,-.0438,-.9813;.7606,.5343,-1.047;-.9362,.4851,-1.2284;-3.0441,-.7624,.5038;4.181,-1.3113,-.214;.9448,1.3653,1.7474;-2.2997,1.2741,-1.4733;-2.7108,1.2287,-2.3419;2.0157,1.2551,-1.0231;2.7115,.5643,-.9981;-2.9491,.9065,-.8286;2.0458,1.6992,-.1498;3.4007,-1.0832,-.7272;2.6482,-1.5136,-.2908;-3.7189,-.0728,.3827;-3.9107,.2688,1.2614;1.6621,2.0009,1.5855;1.3938,2.829,1.9933; 1.1489060 0.5519310 0.5057062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.23D-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 -783.549730895029 -783.549730895 1 7.811826103575e+02 -3.213502296422e+03 9.717652660133e+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. PT44.600S Fri Sep 30 01:50:10 2022 -24.65717 -24.65584 -24.65582 -19.17289 -19.15300 -19.15065 -19.14643 -19.14315 -19.13770 -6.87789 -1.21476 -1.17311 -1.16896 -1.07426 -1.04752 -1.03996 -1.03405 -1.03264 -1.02007 -0.60375 -0.59884 -0.57241 -0.56690 -0.56381 -0.55870 -0.54695 -0.53448 -0.51468 -0.50778 -0.45461 -0.44455 -0.43353 -0.42461 -0.41872 -0.41739 -0.40966 -0.40349 -0.39697 -0.38787 -0.38198 -0.37068 -0.35377 -0.34521 -0.34338 -0.33893 -0.33136 -0.01600 0.00263 0.01899 0.02565 0.05240 0.06360 0.08037 0.09383 0.09782 0.11323 0.11701 0.12847 0.13201 0.14257 0.15139 0.15430 0.15681 0.16226 0.16440 0.17446 0.18041 0.18921 0.19300 0.19764 0.20347 0.20998 0.22809 0.23357 0.23631 0.24715 0.25173 0.25659 0.26062 0.27271 0.28109 0.28690 0.29183 0.29645 0.30143 0.30996 0.31436 0.32120 0.33826 0.34158 0.35351 0.35752 0.37163 0.37938 0.38654 0.40582 0.42089 0.43300 0.46519 0.47359 0.48320 0.49072 0.49296 0.50625 0.51047 0.53240 0.53955 0.54727 0.55606 0.56446 0.58045 0.59695 0.62742 0.63328 0.63608 0.66619 0.68391 0.76667 0.90684 0.92752 0.93563 0.93916 0.96776 0.97540 0.97704 0.98566 0.99776 1.00326 1.01813 1.01896 1.03765 1.05849 1.06326 1.06956 1.07872 1.09378 1.10458 1.18062 1.21803 1.22081 1.23090 1.25388 1.26675 1.27575 1.28091 1.30214 1.32486 1.32736 1.33596 1.34445 1.35267 1.36791 1.37963 1.38900 1.39261 1.40265 1.41154 1.42721 1.44115 1.45433 1.46478 1.48114 1.49141 1.52307 1.54607 1.56047 1.56691 1.59319 1.60469 1.61774 1.62856 1.67526 1.71221 1.72100 1.73853 1.74622 1.76273 1.81821 1.87753 1.94163 1.96536 1.99093 2.00101 2.00337 2.03065 2.05729 2.07393 2.19473 2.20169 2.23034 2.25324 2.26887 2.27305 2.29216 2.30941 2.35989 2.40218 2.41385 2.45387 2.47668 2.50421 2.52468 2.64884 2.64927 2.66711 2.68207 2.71916 2.75259 2.83120 2.86807 3.07365 3.07525 3.10120 3.10295 3.10623 3.13287 3.16418 3.17741 3.19497 3.20313 3.23177 3.26075 3.27985 3.29354 3.29908 3.30353 3.32344 3.44643 3.60065 3.65986 3.69435 3.69690 3.70728 3.76912 3.78464 3.79848 3.80613 3.81247 3.83099 3.84041 3.86344 3.87348 3.88212 3.88913 3.89073 3.89933 3.91824 3.95219 3.97104 4.07785 4.23649 4.25497 4.38267 4.63878 4.66591 4.95391 4.96016 4.96865 4.97948 5.00481 5.06404 5.33059 5.35305 5.36113 5.36513 5.37863 5.51755 5.60438 5.61985 5.63574 5.63637 5.65180 5.79199 6.29957 6.32475 6.37194 6.40286 6.43428 6.44979 6.49536 6.63217 6.68926 14.53792 49.84604 49.85654 49.86802 49.87825 49.91600 49.95243 66.82034 66.83583 66.84151 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 0.914527 -0.380729 -0.364982 -0.393385 -0.872098 0.558623 0.525901 0.297402 0.278386 0.289491 -0.684124 0.285447 -0.711015 0.387801 0.407252 0.377029 -0.588825 0.296714 -0.584530 0.270979 -0.592004 0.282141 -0.00000 -0.7841 2.3612 1.2211 2.7715 -50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911 5.4801 -5.0254 -0.4548 -6.5403 4.0868 3.3911 27.9743 15.6886 -0.0297 10.1490 -8.1868 19.3248 -37.7343 13.8108 22.2278 2.4735 -1466.8783 -539.7072 -379.5848 -145.7022 1.1498 17.1192 63.3516 45.6296 3.3617 -364.0675 -303.0481 -142.0261 -28.1888 27.1831 -15.0386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497309 RMSD=1.440e-09 Dipole=-0.8724631,0.5125038,-0.40634 Quadrupole=-4.9902032,4.3082112,0.681992,-3.9821494,2.2942191,3.388968 PG=C01 [X(B1F3H12O6)] 0 0.7773679059 0.1577574062 -0.3103168223 0 1.4092091663 -1.0480328481 -0.6093305487 0 1.6871843615 1.1872466601 -0.0605054198 0 -0.08603398 0.5347240596 -1.3660279534 0 -0.0368471975 -0.0563112257 0.9413618221 0 -0.735665692 -0.8392195229 0.8754484697 0 -0.4427064122 0.7805240489 1.3281100787 0 1.1041480589 2.9417005841 -0.0635014432 0 0.6002332953 -4.3068983982 -0.5352778466 0 -1.5717867398 -0.444716731 -1.8956067422 0 -1.0275431831 2.184744915 1.8055772102 0 -0.9272676242 2.4380034899 2.7282213217 0 -1.6301780849 -1.9572991295 0.662429145 0 -1.0469781743 -2.7313389238 0.5119712381 0 -0.5670497757 2.8710247326 1.2675841102 0 -2.0699794996 -1.7807525438 -0.1956314696 0 0.4848745869 -3.5960798726 0.1016924567 0 1.0214977842 -2.8520800556 -0.2152421826 0 0.5186685242 3.6795801663 0.1783882456 0 0.2124424554 4.058903671 -0.6509271046 0 -2.3050318943 -1.0801612324 -1.8398600256 0 -3.0838972851 -0.6332327091 -2.1829537377 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.5671,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; 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 CONF28 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 46 677.0259818531 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) -0.0212926966 0.000000 1.393758 0.000000 1.396431 2.318395 0.000000 1.414953 2.305095 2.296623 0.000000 1.508466 2.340777 2.349991 2.382392 0.000000 2.165473 2.616994 3.294355 2.708128 1.051493 0.000000 2.135618 3.244517 2.574900 2.728738 1.007268 1.707131 0.000000 2.813902 4.038436 1.848797 2.984400 3.361502 4.308352 3.000004 0.000000 4.473828 3.358591 5.620721 4.960082 4.544648 3.974867 5.517409 7.281393 0.000000 2.897352 3.302247 4.080661 1.856669 3.248890 2.921212 3.628827 4.688823 4.635150 0.000000 3.441423 4.713851 3.441949 3.697038 2.598207 3.177215 1.594317 2.934373 7.090183 4.572640 0.000000 4.163895 5.361980 4.022033 4.592714 3.194890 3.769571 2.223139 3.489137 7.647051 5.486827 0.962012 0.000000 3.349026 3.417896 4.627710 3.564996 2.496049 1.447630 3.057596 5.657182 3.453962 2.972350 4.338950 4.907165 0.000000 3.514438 3.181775 4.812347 3.888118 2.891455 1.951704 3.655736 6.094415 2.508470 3.361621 5.083471 5.625673 0.980764 0.000000 3.414535 4.773617 3.111351 3.553251 2.992797 3.734717 2.095070 2.137682 7.492359 4.691419 0.986139 1.565479 4.980880 5.673426 0.000000 3.446500 3.579494 4.789943 3.266083 2.898289 1.952970 3.395577 5.691582 3.691451 2.218807 4.562530 5.258575 0.980236 1.565518 5.102826 0.000000 3.787690 2.802230 4.934782 4.420824 3.675214 3.112667 4.638876 6.569122 0.961406 4.260299 6.213579 6.730747 2.733766 1.806289 6.655020 3.148189 0.000000 3.021218 1.886852 4.096736 3.744513 3.205332 2.885972 4.209708 5.796357 1.548026 3.917161 5.801025 6.359768 2.932972 2.195908 6.121780 3.271904 0.970540 0.000000 3.564968 4.874822 2.763010 3.555419 3.853260 4.741181 3.263530 0.972504 8.018716 5.067670 2.696859 3.183378 6.051962 6.607754 1.737496 6.054438 7.276143 6.562802 0.000000 3.956526 5.245453 3.281749 3.608365 4.419561 5.217312 3.885046 1.545429 8.375584 5.001530 3.329332 3.917257 6.427663 7.003275 2.387331 6.286361 7.696715 6.971807 0.961990 0.000000 3.656930 3.912905 4.923924 2.785018 3.732040 3.145451 4.119034 5.563572 4.533689 0.971877 5.057747 5.928160 2.736101 3.136909 5.318709 1.802655 4.228836 4.104251 5.890819 5.844761 0.000000 4.363691 4.778740 5.530113 3.319439 4.402125 3.861405 4.615427 5.900165 5.457424 1.550672 5.298865 6.180872 3.458707 3.976646 5.524541 2.508841 5.170513 5.064528 6.095471 5.935411 0.961296 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:-.2393,-.8427,.2923;.8949,-1.6463,.3937;-1.4161,-1.5907,.2177;-.3116,.0456,1.3913;-.1153,-.0438,-.9813;.7606,.5343,-1.047;-.9362,.4851,-1.2284;-3.0441,-.7624,.5038;4.181,-1.3113,-.214;.9448,1.3653,1.7474;-2.2997,1.2741,-1.4733;-2.7108,1.2287,-2.3419;2.0157,1.2551,-1.0231;2.7115,.5643,-.9981;-2.9491,.9065,-.8286;2.0458,1.6992,-.1498;3.4007,-1.0832,-.7272;2.6482,-1.5136,-.2908;-3.7189,-.0728,.3827;-3.9107,.2688,1.2614;1.6621,2.0009,1.5855;1.3938,2.829,1.9933; 1.1489060 0.5519310 0.5057062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.23D-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 -783.549730895029 -783.549730895 1 7.811826103575e+02 -3.213502296422e+03 9.717652660133e+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 7.8104 158.74 0.0224 0.000 44 48 0.10586 45 47 -0.23615 45 49 -0.13562 46 47 0.56137 46 48 -0.26330 -783.262704591 2 Singlet-A 7.9067 156.81 0.0528 0.000 44 47 0.21016 44 49 0.12183 45 47 0.47323 45 48 -0.29132 46 47 0.17455 46 48 -0.21060 46 49 -0.16445 3 Singlet-A 7.9312 156.32 0.0678 0.000 43 47 0.49154 43 48 0.22106 43 50 0.10160 44 47 -0.40426 44 48 -0.10999 4 Singlet-A 8.0377 154.25 0.0706 0.000 42 47 -0.20434 42 48 -0.12942 43 47 0.34307 44 47 0.39908 44 48 -0.12255 45 47 -0.16005 45 49 0.13741 46 47 0.17283 46 48 0.20180 5 Singlet-A 8.2264 150.71 0.0147 0.000 42 47 0.56995 43 48 -0.12135 44 48 -0.17495 45 48 0.15031 46 47 0.18150 6 Singlet-A 8.3400 148.66 0.0125 0.000 42 47 -0.13232 43 47 -0.14619 44 47 -0.21110 45 47 0.30607 46 47 0.29058 46 48 0.45203 46 49 0.11092 7 Singlet-A 8.5382 145.21 0.0141 0.000 41 47 -0.10930 42 47 -0.14864 45 47 0.27188 45 48 0.50645 46 48 -0.28308 46 49 0.14950 8 Singlet-A 8.7027 142.47 0.0024 0.000 41 47 0.15770 42 47 0.16116 43 47 0.16013 43 48 0.23023 44 47 0.19968 44 48 0.47128 45 47 0.11794 45 48 0.11256 45 49 -0.20856 9 Singlet-A 8.8129 140.69 0.0053 0.000 41 47 -0.38831 43 47 0.10450 43 48 -0.10493 45 48 -0.23526 45 49 -0.21518 46 49 0.43506 10 Singlet-A 8.8220 140.54 0.0016 0.000 41 47 0.14678 43 47 -0.21521 43 48 0.43200 43 50 0.15944 44 47 0.14531 44 48 -0.33205 45 49 -0.10898 46 49 0.22429 11 Singlet-A 8.8526 140.05 0.0133 0.000 41 47 0.50552 43 48 -0.28881 45 48 -0.11991 46 49 0.31207 12 Singlet-A 8.9512 138.51 0.0013 0.000 43 48 0.18490 43 49 0.12807 44 48 0.26075 44 49 0.21513 45 49 0.44932 45 50 -0.10918 46 48 -0.13584 46 49 0.23790 13 Singlet-A 8.9903 137.91 0.0049 0.000 41 47 0.14155 42 47 -0.21423 42 48 0.38551 42 49 -0.12938 42 50 -0.12080 43 50 -0.15271 44 49 0.33031 44 50 0.16159 45 48 0.10452 46 50 0.20871 14 Singlet-A 9.0995 136.25 0.0002 0.000 42 48 0.46221 44 49 -0.22779 45 49 0.18212 46 50 -0.37793 15 Singlet-A 9.1226 135.91 0.0091 0.000 40 47 -0.12540 42 48 0.15079 43 48 -0.18252 43 49 0.43499 43 50 0.33655 44 50 -0.25396 45 49 -0.11539 16 Singlet-A 9.1430 135.61 0.0036 0.000 40 47 0.59870 43 49 0.13037 44 49 0.15158 46 50 -0.18624 17 Singlet-A 9.1628 135.31 0.0007 0.000 40 47 0.30536 42 48 0.10926 42 49 -0.13269 43 50 0.17051 44 49 -0.35205 45 49 0.19866 46 50 0.37991 18 Singlet-A 9.2474 134.07 0.0064 0.000 39 47 -0.17432 42 48 0.14240 42 49 0.31774 42 50 0.34138 43 50 -0.18630 44 50 -0.20673 45 50 0.14324 46 50 0.26357 19 Singlet-A 9.3246 132.96 0.0098 0.000 37 47 0.12566 39 47 0.58529 41 48 0.22705 45 50 0.10100 46 50 0.11794 20 Singlet-A 9.3703 132.32 0.0003 0.000 42 49 -0.13444 42 50 -0.12748 45 49 0.17798 45 50 0.62224 PT2930.200S Fri Sep 30 01:57:01 2022 -24.65717 -24.65584 -24.65582 -19.17289 -19.15300 -19.15065 -19.14643 -19.14315 -19.13770 -6.87789 -1.21476 -1.17311 -1.16896 -1.07426 -1.04752 -1.03996 -1.03405 -1.03264 -1.02007 -0.60375 -0.59884 -0.57241 -0.56690 -0.56381 -0.55870 -0.54695 -0.53448 -0.51468 -0.50778 -0.45461 -0.44455 -0.43353 -0.42461 -0.41872 -0.41739 -0.40966 -0.40349 -0.39697 -0.38787 -0.38198 -0.37068 -0.35377 -0.34521 -0.34338 -0.33893 -0.33136 -0.01600 0.00263 0.01899 0.02565 0.05240 0.06360 0.08037 0.09383 0.09782 0.11323 0.11701 0.12847 0.13201 0.14257 0.15139 0.15430 0.15681 0.16226 0.16440 0.17446 0.18041 0.18921 0.19300 0.19764 0.20347 0.20998 0.22809 0.23357 0.23631 0.24715 0.25173 0.25659 0.26062 0.27271 0.28109 0.28690 0.29183 0.29645 0.30143 0.30996 0.31436 0.32120 0.33826 0.34158 0.35351 0.35752 0.37163 0.37938 0.38654 0.40582 0.42089 0.43300 0.46519 0.47359 0.48320 0.49072 0.49296 0.50625 0.51047 0.53240 0.53955 0.54727 0.55606 0.56446 0.58045 0.59695 0.62742 0.63328 0.63608 0.66619 0.68391 0.76667 0.90684 0.92752 0.93563 0.93916 0.96776 0.97540 0.97704 0.98566 0.99776 1.00326 1.01813 1.01896 1.03765 1.05849 1.06326 1.06956 1.07872 1.09378 1.10458 1.18062 1.21803 1.22081 1.23090 1.25388 1.26675 1.27575 1.28091 1.30214 1.32486 1.32736 1.33596 1.34445 1.35267 1.36791 1.37963 1.38900 1.39261 1.40265 1.41154 1.42721 1.44115 1.45433 1.46478 1.48114 1.49141 1.52307 1.54607 1.56047 1.56691 1.59319 1.60469 1.61774 1.62856 1.67526 1.71221 1.72100 1.73853 1.74622 1.76273 1.81821 1.87753 1.94163 1.96536 1.99093 2.00101 2.00337 2.03065 2.05729 2.07393 2.19473 2.20169 2.23034 2.25324 2.26887 2.27305 2.29216 2.30941 2.35989 2.40218 2.41385 2.45387 2.47668 2.50421 2.52468 2.64884 2.64927 2.66711 2.68207 2.71916 2.75259 2.83120 2.86807 3.07365 3.07525 3.10120 3.10295 3.10623 3.13287 3.16418 3.17741 3.19497 3.20313 3.23177 3.26075 3.27985 3.29354 3.29908 3.30353 3.32344 3.44643 3.60065 3.65986 3.69435 3.69690 3.70728 3.76912 3.78464 3.79848 3.80613 3.81247 3.83099 3.84041 3.86344 3.87348 3.88212 3.88913 3.89073 3.89933 3.91824 3.95219 3.97104 4.07785 4.23649 4.25497 4.38267 4.63878 4.66591 4.95391 4.96016 4.96865 4.97948 5.00481 5.06404 5.33059 5.35305 5.36113 5.36513 5.37863 5.51755 5.60438 5.61985 5.63574 5.63637 5.65180 5.79199 6.29957 6.32475 6.37194 6.40286 6.43428 6.44979 6.49536 6.63217 6.68926 14.53792 49.84604 49.85654 49.86802 49.87825 49.91600 49.95243 66.82034 66.83583 66.84151 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 0.914527 -0.380729 -0.364982 -0.393385 -0.872098 0.558623 0.525901 0.297402 0.278386 0.289491 -0.684124 0.285447 -0.711015 0.387801 0.407252 0.377029 -0.588825 0.296714 -0.584530 0.270979 -0.592004 0.282141 0.00000 -0.7841 2.3612 1.2211 2.7715 -50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911 5.4801 -5.0254 -0.4548 -6.5403 4.0868 3.3911 27.9743 15.6886 -0.0297 10.1490 -8.1868 19.3248 -37.7343 13.8108 22.2278 2.4735 -1466.8783 -539.7072 -379.5848 -145.7022 1.1498 17.1192 63.3516 45.6296 3.3617 -364.0675 -303.0481 -142.0261 -28.1888 27.1831 -15.0386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497309 RMSD=1.440e-09 PG=C01 [X(B1F3H12O6)] 0 0.7773679059 0.1577574062 -0.3103168223 0 1.4092091663 -1.0480328481 -0.6093305487 0 1.6871843615 1.1872466601 -0.0605054198 0 -0.08603398 0.5347240596 -1.3660279534 0 -0.0368471975 -0.0563112257 0.9413618221 0 -0.735665692 -0.8392195229 0.8754484697 0 -0.4427064122 0.7805240489 1.3281100787 0 1.1041480589 2.9417005841 -0.0635014432 0 0.6002332953 -4.3068983982 -0.5352778466 0 -1.5717867398 -0.444716731 -1.8956067422 0 -1.0275431831 2.184744915 1.8055772102 0 -0.9272676242 2.4380034899 2.7282213217 0 -1.6301780849 -1.9572991295 0.662429145 0 -1.0469781743 -2.7313389238 0.5119712381 0 -0.5670497757 2.8710247326 1.2675841102 0 -2.0699794996 -1.7807525438 -0.1956314696 0 0.4848745869 -3.5960798726 0.1016924567 0 1.0214977842 -2.8520800556 -0.2152421826 0 0.5186685242 3.6795801663 0.1783882456 0 0.2124424554 4.058903671 -0.6509271046 0 -2.3050318943 -1.0801612324 -1.8398600256 0 -3.0838972851 -0.6332327091 -2.1829537377 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:.7774,.1578,-.3103;1.4092,-1.048,-.6093;1.6872,1.1872,-.0605;-.086,.5347,-1.366;-.0368,-.0563,.9414;-.7357,-.8392,.8754;-.4427,.7805,1.3281;1.1041,2.9417,-.0635;.6002,-4.3069,-.5353;-1.5718,-.4447,-1.8956;-1.0275,2.1847,1.8056;-.9273,2.438,2.7282;-1.6302,-1.9573,.6624;-1.047,-2.7313,.512;-.5671,2.871,1.2676;-2.07,-1.7808,-.1956;.4849,-3.5961,.1017;1.0215,-2.8521,-.2152;.5187,3.6796,.1784;.2124,4.0589,-.6509;-2.305,-1.0802,-1.8399;-3.0839,-.6332,-2.183; 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 CONF28 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 46 677.0259818531 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) -0.0212926966 0.000000 1.393758 0.000000 1.396431 2.318395 0.000000 1.414953 2.305095 2.296623 0.000000 1.508466 2.340777 2.349991 2.382392 0.000000 2.165473 2.616994 3.294355 2.708128 1.051493 0.000000 2.135618 3.244517 2.574900 2.728738 1.007268 1.707131 0.000000 2.813902 4.038436 1.848797 2.984400 3.361502 4.308352 3.000004 0.000000 4.473828 3.358591 5.620721 4.960082 4.544648 3.974867 5.517409 7.281393 0.000000 2.897352 3.302247 4.080661 1.856669 3.248890 2.921212 3.628827 4.688823 4.635150 0.000000 3.441423 4.713851 3.441949 3.697038 2.598207 3.177215 1.594317 2.934373 7.090183 4.572640 0.000000 4.163895 5.361980 4.022033 4.592714 3.194890 3.769571 2.223139 3.489137 7.647051 5.486827 0.962012 0.000000 3.349026 3.417896 4.627710 3.564996 2.496049 1.447630 3.057596 5.657182 3.453962 2.972350 4.338950 4.907165 0.000000 3.514438 3.181775 4.812347 3.888118 2.891455 1.951704 3.655736 6.094415 2.508470 3.361621 5.083471 5.625673 0.980764 0.000000 3.414535 4.773617 3.111351 3.553251 2.992797 3.734717 2.095070 2.137682 7.492359 4.691419 0.986139 1.565479 4.980880 5.673426 0.000000 3.446500 3.579494 4.789943 3.266083 2.898289 1.952970 3.395577 5.691582 3.691451 2.218807 4.562530 5.258575 0.980236 1.565518 5.102826 0.000000 3.787690 2.802230 4.934782 4.420824 3.675214 3.112667 4.638876 6.569122 0.961406 4.260299 6.213579 6.730747 2.733766 1.806289 6.655020 3.148189 0.000000 3.021218 1.886852 4.096736 3.744513 3.205332 2.885972 4.209708 5.796357 1.548026 3.917161 5.801025 6.359768 2.932972 2.195908 6.121780 3.271904 0.970540 0.000000 3.564968 4.874822 2.763010 3.555419 3.853260 4.741181 3.263530 0.972504 8.018716 5.067670 2.696859 3.183378 6.051962 6.607754 1.737496 6.054438 7.276143 6.562802 0.000000 3.956526 5.245453 3.281749 3.608365 4.419561 5.217312 3.885046 1.545429 8.375584 5.001530 3.329332 3.917257 6.427663 7.003275 2.387331 6.286361 7.696715 6.971807 0.961990 0.000000 3.656930 3.912905 4.923924 2.785018 3.732040 3.145451 4.119034 5.563572 4.533689 0.971877 5.057747 5.928160 2.736101 3.136909 5.318709 1.802655 4.228836 4.104251 5.890819 5.844761 0.000000 4.363691 4.778740 5.530113 3.319439 4.402125 3.861405 4.615427 5.900165 5.457424 1.550672 5.298865 6.180872 3.458707 3.976646 5.524541 2.508841 5.170513 5.064528 6.095471 5.935411 0.961296 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:-.2393,-.8427,.2923;.8949,-1.6463,.3937;-1.4161,-1.5907,.2177;-.3116,.0456,1.3913;-.1153,-.0438,-.9813;.7606,.5343,-1.047;-.9362,.4851,-1.2284;-3.0441,-.7624,.5038;4.181,-1.3113,-.214;.9448,1.3653,1.7474;-2.2997,1.2741,-1.4733;-2.7108,1.2287,-2.3419;2.0157,1.2551,-1.0231;2.7115,.5643,-.9981;-2.9491,.9065,-.8286;2.0458,1.6992,-.1498;3.4007,-1.0832,-.7272;2.6482,-1.5136,-.2908;-3.7189,-.0728,.3827;-3.9107,.2688,1.2614;1.6621,2.0009,1.5855;1.3938,2.829,1.9933; 1.1489060 0.5519310 0.5057062 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= 4.21D-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 -783.554561344733 -783.592204372405 -0.037643027672 -783.592402866513 -0.000198494108 -783.592670388051 -0.000267521539 -783.592688098996 -0.000017710945 -783.592689261952 -0.000001162955 -783.592689332472 -0.000000070520 -783.592689344216 -0.000000011743 -783.592689344292 -0.000000000076 -783.592689344401 -0.000000000109 -783.592689344 10 7.810569457009e+02 -3.213695349698e+03 9.720410254967e+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. PT1397.900S Fri Sep 30 02:00:16 2022 -24.65444 -24.65299 -24.65215 -19.16942 -19.15186 -19.14919 -19.14472 -19.14205 -19.13702 -6.86611 -1.20966 -1.16886 -1.16436 -1.07053 -1.04492 -1.03717 -1.03126 -1.02999 -1.01765 -0.59920 -0.59479 -0.56960 -0.56399 -0.56051 -0.55595 -0.54461 -0.53034 -0.51053 -0.50396 -0.45322 -0.44311 -0.43152 -0.42246 -0.41718 -0.41619 -0.40823 -0.40248 -0.39549 -0.38702 -0.38016 -0.36920 -0.35309 -0.34445 -0.34258 -0.33815 -0.33115 -0.01544 0.00273 0.01836 0.02480 0.05173 0.06219 0.07970 0.09216 0.09699 0.11081 0.11477 0.12638 0.13090 0.14103 0.15091 0.15103 0.15504 0.15946 0.16304 0.17246 0.17653 0.18690 0.19181 0.19481 0.19864 0.20463 0.22253 0.22910 0.22957 0.23553 0.24281 0.25237 0.25479 0.26189 0.26676 0.27840 0.28314 0.28650 0.29547 0.30436 0.30606 0.31124 0.32359 0.33170 0.33889 0.34497 0.36013 0.36959 0.37873 0.39123 0.40503 0.40980 0.41206 0.42677 0.44083 0.46078 0.46925 0.47368 0.47669 0.48953 0.50076 0.50777 0.51995 0.52112 0.53601 0.54046 0.54283 0.55801 0.57754 0.59688 0.59976 0.62834 0.63654 0.63964 0.65527 0.65996 0.67050 0.68247 0.68965 0.70161 0.70899 0.71418 0.73575 0.77096 0.77319 0.78299 0.78885 0.80514 0.80920 0.81637 0.82722 0.83706 0.84952 0.85599 0.87081 0.88308 0.88420 0.91038 0.91471 0.92207 0.93920 0.94526 0.95744 0.96399 0.98359 0.98857 0.99785 1.01179 1.01744 1.02494 1.04188 1.05180 1.05730 1.06097 1.08236 1.08449 1.08995 1.10930 1.11712 1.12151 1.13307 1.13724 1.14368 1.15160 1.17050 1.17782 1.18644 1.19546 1.20663 1.21614 1.22310 1.24721 1.25272 1.26205 1.27467 1.27984 1.29421 1.30043 1.31047 1.32307 1.32690 1.33569 1.34759 1.35804 1.37132 1.38389 1.39856 1.41465 1.42055 1.42607 1.42962 1.44260 1.44999 1.45505 1.47179 1.49142 1.51789 1.52864 1.53234 1.53768 1.54528 1.55996 1.56630 1.58963 1.60341 1.60544 1.62324 1.63639 1.65050 1.67823 1.68067 1.70396 1.73930 1.75644 1.76500 1.76605 1.77741 1.79904 1.81403 1.83246 1.83461 1.86830 1.91092 1.98105 1.99128 2.04697 2.07565 2.08996 2.11030 2.14886 2.17155 2.19126 2.19900 2.23356 2.27712 2.29196 2.31484 2.36298 2.41212 2.52955 2.55643 2.60564 2.65800 2.68137 2.70604 2.71595 2.72457 2.75574 2.76398 2.77965 2.78602 2.80792 2.83372 2.85005 2.88654 2.89649 2.98126 3.05721 3.10248 3.13016 3.13961 3.14122 3.17026 3.19869 3.24039 3.25603 3.28744 3.29121 3.31416 3.32714 3.34821 3.35512 3.36358 3.38742 3.39254 3.40200 3.41741 3.43186 3.44858 3.45445 3.46012 3.46823 3.47475 3.49383 3.49710 3.51207 3.52991 3.61360 3.64895 3.67959 3.70498 3.73564 3.74362 3.75154 3.81280 3.83889 3.98789 3.99781 4.00232 4.00825 4.01270 4.08805 4.08892 4.13622 4.14528 4.16215 4.23424 4.24313 4.27691 4.29188 4.29664 4.31423 4.32656 4.35396 4.39687 4.60403 4.60867 4.61939 4.62319 4.65162 4.65437 4.68322 4.70220 4.71013 4.71596 4.72964 4.75137 4.75590 4.75983 4.78263 4.79510 4.81369 4.82279 4.83680 4.87837 4.90982 4.92587 4.93237 4.95874 4.99378 5.03085 5.04007 5.06284 5.07173 5.07839 5.08543 5.09213 5.10394 5.11320 5.12823 5.13635 5.14220 5.16229 5.17762 5.20497 5.21780 5.23813 5.25561 5.27344 5.27715 5.28800 5.30694 5.31997 5.32902 5.36741 5.37789 5.39058 5.42531 5.43181 5.44282 5.44924 5.45330 5.47289 5.50474 5.51499 5.52492 5.53002 5.57009 5.57772 5.58807 5.61136 5.64845 5.65840 5.68326 5.70108 5.74500 5.75521 5.75788 5.76523 5.77218 5.78495 5.80642 5.85469 5.92896 6.09126 6.40209 6.47666 6.50535 6.51746 6.55345 6.59642 6.64058 6.64766 6.64922 6.66575 6.68364 6.72052 6.73275 6.74877 6.77588 6.77746 6.86580 6.88756 6.91404 6.94212 6.94817 6.96252 6.98167 6.98855 7.01109 7.01439 7.02217 7.04096 7.04410 7.07677 7.12278 7.14176 7.19255 7.22610 7.34034 7.36775 7.41926 7.45446 7.47238 7.65156 8.03590 8.04958 14.33849 14.34282 14.34848 14.37186 14.37987 14.38743 14.39052 14.40842 14.41291 14.42537 14.43282 14.43753 14.45171 14.45445 14.45981 14.46533 14.48097 14.58071 14.64998 14.65261 14.65563 14.65817 14.69582 14.79509 14.92735 15.03278 15.04260 15.06130 15.06773 15.07106 16.02223 19.33320 19.35646 19.37107 19.37461 19.38118 19.38912 19.40536 19.42920 19.45543 19.49845 19.52899 19.57945 19.58612 19.63284 19.65347 49.97849 49.98508 49.98752 50.00216 50.04726 50.10702 66.98598 67.06535 67.08069 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 1.229720 -0.450400 -0.417289 -0.470249 -1.088081 0.660487 0.579187 0.331962 0.235353 0.349365 -0.691708 0.241110 -0.744223 0.380205 0.442502 0.370909 -0.603452 0.361144 -0.586820 0.233235 -0.600764 0.237808 -0.00000 -0.7283 2.3623 1.0041 2.6682 -49.8850 -60.5392 -56.1449 -6.1933 3.8374 3.1820 5.6380 -5.0162 -0.6218 -6.1933 3.8374 3.1820 26.5572 15.6189 -0.7465 9.8291 -7.1576 17.7033 -35.7993 13.5057 21.2322 2.5866 -1449.2653 -537.1082 -379.4767 -140.7840 0.1316 18.4489 60.7844 43.3420 2.2573 -363.2459 -300.8121 -141.5707 -25.3118 26.8312 -14.6844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5926893 RMSD=2.798e-09 Dipole=-0.876439,0.4772254,-0.3256519 Quadrupole=-4.9056731,4.3964874,0.5091857,-3.6926249,2.1599702,3.2645036 PG=C01 [X(B1F3H12O6)] 0 0.7773679059 0.1577574062 -0.3103168223 0 1.4092091663 -1.0480328481 -0.6093305487 0 1.6871843615 1.1872466601 -0.0605054198 0 -0.08603398 0.5347240596 -1.3660279534 0 -0.0368471975 -0.0563112257 0.9413618221 0 -0.735665692 -0.8392195229 0.8754484697 0 -0.4427064122 0.7805240489 1.3281100787 0 1.1041480589 2.9417005841 -0.0635014432 0 0.6002332953 -4.3068983982 -0.5352778466 0 -1.5717867398 -0.444716731 -1.8956067422 0 -1.0275431831 2.184744915 1.8055772102 0 -0.9272676242 2.4380034899 2.7282213217 0 -1.6301780849 -1.9572991295 0.662429145 0 -1.0469781743 -2.7313389238 0.5119712381 0 -0.5670497757 2.8710247326 1.2675841102 0 -2.0699794996 -1.7807525438 -0.1956314696 0 0.4848745869 -3.5960798726 0.1016924567 0 1.0214977842 -2.8520800556 -0.2152421826 0 0.5186685242 3.6795801663 0.1783882456 0 0.2124424554 4.058903671 -0.6509271046 0 -2.3050318943 -1.0801612324 -1.8398600256 0 -3.0838972851 -0.6332327091 -2.1829537377