Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF78 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3786,.8199,-.291;2.1409,1.9232,-.5371;.0388,1.0642,-.6206;1.8283,-.3024,-1.0185;1.4862,.4464,1.1648;.9345,1.0121,1.8197;1.3579,-.5543,1.398;.7896,-1.3625,-1.906;-1.3111,-.822,-2.5895;1.1068,-1.9524,1.7488;1.8441,-2.5293,1.5394;.0073,1.7362,2.7471;-.8738,1.7867,2.2928;.3172,-2.2905,1.2388;.2673,2.6356,2.9555;.1262,-1.9521,-2.3081;.5668,-2.4168,-3.022;-1.9801,-.1237,-2.4738;-1.4556,.6765,-2.3782;-2.1879,1.8647,1.2633;-2.4407,.9712,.9631;-1.7871,2.2572,.4837;-.9289,-2.707,.2898;-.6274,-2.6873,-.6294;-1.623,-2.0256,.3348;-2.7988,-.5871,.0173;-2.5547,-.3941,-.925;-3.7258,-.8348,.0078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084059/Gau-29471.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084059/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF78/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF78 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 8 6 7 12 10 16 16 18 11 14 13 15 20 23 17 19 27 21 22 26 24 25 26 27 28 1.3635 1.4012 1.411 1.5068 1.7292 1.0263 1.0355 1.498 1.4632 0.9745 1.8498 0.974 0.9593 0.9989 0.9926 0.9592 1.6712 1.6207 0.959 0.9616 1.674 0.9758 0.9605 1.8577 0.9677 0.9737 1.8848 0.9923 0.9596 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|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 18 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 110.55 111.8614 109.5747 108.7897 109.806 106.1551 124.1097 116.2014 116.6281 108.8072 162.4805 112.9777 109.6692 107.0079 106.9022 114.8277 107.0012 102.8341 106.7122 122.6703 103.5224 103.2923 103.276 110.5116 101.0042 103.4551 108.1482 109.9495 104.5759 115.7326 105.8372 114.0653 98.9102 114.0375 106.1685 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 4 12 10 20 23 18 5 5 4 12 10 20 23 18 6 7 8 13 14 21 25 27 6 7 8 13 14 21 25 27 12 10 16 20 23 26 26 26 12 10 16 20 23 26 26 26 18 4 14 1 1 1 1 1 18 4 14 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.5144 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 181.3634 173.9045 169.542 173.6137 172.9462 172.0221 174.9849 175.5487 182.7664 175.7558 182.6898 178.9815 190.8922 168.6904 183.4447 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 15 15 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 16 16 18 18 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 9 17 11 14 11 14 13 15 13 15 8 17 19 27 24 25 24 25 21 22 21 22 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 28 -133.653 -11.24 106.871 77.8304 -151.729 -43.7733 86.6673 -161.2085 -30.7679 24.6778 156.3359 76.2992 -43.2964 -151.0236 89.3809 43.3077 -75.2812 -88.111 153.3001 -39.3379 -159.1036 58.371 -49.057 65.7886 -46.491 -55.3537 -167.6333 54.3809 -52.885 174.9858 67.7199 120.2907 1.5296 -116.4397 13.4424 -105.3187 136.712 -4.7056 -110.97 134.5563 99.6401 -6.6243 -121.098 -1.9255 108.201 -141.3933 -114.049 -3.9225 106.4833 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|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 372 A 360 A 560 372 953.3776527058 28 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= 360 RedAO= T EigKep= 1.84D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00151 0.00210 0.00342 0.00351 0.00545 0.00615 0.00718 0.00832 0.01115 0.01177 0.01309 0.01584 0.01799 0.01832 0.02307 0.02340 0.02521 0.02538 0.03297 0.03381 0.03774 0.03939 0.04190 0.04473 0.04697 0.05048 0.05209 0.05334 0.05585 0.05872 0.06272 0.07045 0.07338 0.07499 0.07797 0.07884 0.08261 0.08789 0.08911 0.09301 0.09420 0.09723 0.10472 0.10949 0.11429 0.11577 0.12234 0.12305 0.12562 0.13261 0.14135 0.15907 0.17043 0.18957 0.20256 0.23531 0.30793 0.37502 0.39617 0.41881 0.43961 0.44429 0.46657 0.48819 0.49852 0.51005 0.51195 0.52205 0.52813 0.53579 0.53890 0.55213 0.55574 0.55637 0.55645 0.55863 0.57631 -9.18678919e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.57794 2.70439 2.66767 2.85202 3.33226 1.91769 1.93603 2.94102 2.84427 1.84586 3.61053 1.83951 1.81610 1.88657 1.87067 1.81736 3.23864 3.09616 1.81835 1.82910 3.23317 1.84058 1.82944 3.67240 1.83775 1.84467 3.54563 1.87451 1.81863 1.92893 1.97983 1.90961 1.89215 1.90071 1.84974 2.25784 2.04354 2.04601 1.90423 2.72606 2.10548 1.99206 1.88576 1.82131 2.12187 1.87849 1.78951 1.86487 2.19317 1.79754 1.89729 1.85283 2.16896 1.69337 1.80945 1.88168 1.96391 1.84252 1.90026 1.74209 2.06848 1.68931 2.11354 1.86620 3.02684 3.22026 3.00268 2.78747 3.01864 2.81571 2.91180 2.91446 2.99389 3.20383 2.97481 3.17553 3.14603 3.41667 2.99488 3.23071 -2.43611 -0.28658 1.75156 1.25588 -2.71341 -0.85419 1.45970 -2.88656 -0.57267 0.45499 2.80630 1.70697 -0.61834 -2.22979 1.72808 0.93823 -1.18364 -1.36275 2.79857 -0.71318 -2.83659 0.80446 -1.15578 0.94205 -1.05478 -1.42646 2.85989 1.28488 -0.57609 -2.81034 1.61187 2.13214 0.22895 -1.95552 0.25024 -1.65294 2.44577 -0.37083 -2.07877 2.25113 1.32829 -0.37965 -2.33294 0.08680 1.84879 -2.47257 -1.87061 -0.10862 1.85320 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00009 0.00001 0.00002 0.00013 0.00004 0.00006 -0.00017 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00010 0.00004 0.00002 -0.00001 0.00005 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00027 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00034 0.00017 -0.00009 -0.00026 -0.00003 -0.00018 -0.00021 -0.00004 0.00027 0.00006 0.00013 0.00024 -0.00005 -0.00006 0.00002 0.00026 -0.00002 -0.00004 0.00003 0.00002 0.00013 0.00011 0.00005 -0.00005 0.00001 0.00012 -0.00012 0.00003 -0.00004 -0.00005 0.00030 0.00018 -0.00019 0.00019 -0.00013 -0.00014 -0.00012 0.00018 0.00024 0.00011 0.00001 -0.00027 -0.00020 0.00015 0.00009 0.00009 0.00012 0.00008 0.00008 -0.00027 0.00010 -0.00024 0.00010 -0.00024 -0.00007 -0.00003 -0.00025 0.00015 -0.00049 -0.00009 -0.00040 -0.00085 -0.00016 -0.00061 0.00019 0.00006 -0.00001 -0.00010 -0.00024 -0.00048 0.00030 0.00006 0.00040 0.00040 0.00061 0.00061 -0.00019 -0.00011 -0.00004 -0.00027 -0.00019 -0.00012 -0.00042 -0.00029 -0.00033 -0.00037 -0.00024 -0.00028 0.00025 0.00022 0.00013 0.00006 0.00003 -0.00007 0.00000 -0.00003 -0.00002 0.00006 -0.00018 0.00003 0.00000 -0.00012 -0.00008 0.00001 -0.00013 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00014 -0.00019 -0.00000 0.00001 -0.00005 -0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00017 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00018 -0.00007 -0.00012 0.00004 -0.00006 0.00001 0.00013 -0.00002 -0.00004 0.00007 -0.00004 -0.00001 0.00001 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 0.00005 0.00003 0.00004 -0.00004 -0.00002 -0.00018 -0.00006 0.00013 0.00004 0.00004 0.00001 0.00016 -0.00005 -0.00019 0.00002 -0.00012 0.00021 0.00009 0.00009 -0.00015 -0.00014 0.00028 -0.00002 0.00008 0.00008 -0.00019 -0.00007 0.00025 0.00024 0.00024 0.00006 -0.00010 0.00005 -0.00010 0.00005 -0.00010 -0.00009 0.00002 0.00005 -0.00006 -0.00007 -0.00018 -0.00007 -0.00009 0.00009 0.00007 -0.00004 -0.00004 -0.00016 -0.00003 0.00000 0.00006 -0.00011 -0.00006 -0.00004 -0.00011 0.00002 -0.00005 -0.00009 0.00008 -0.00000 0.00001 0.00018 0.00010 0.00002 0.00000 0.00000 0.00019 0.00018 0.00018 0.00003 -0.00004 -0.00004 0.00001 -0.00006 -0.00006 0.00004 0.00006 -0.00001 0.00008 -0.00005 0.00007 0.00007 -0.00029 -0.00007 0.00003 -0.00010 -0.00000 0.00002 0.00004 0.00001 0.00000 -0.00004 -0.00015 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00010 0.00001 0.00000 0.00009 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00053 0.00009 -0.00021 -0.00022 -0.00009 -0.00017 -0.00008 -0.00006 0.00022 0.00012 0.00009 0.00024 -0.00004 -0.00006 -0.00005 0.00020 -0.00009 -0.00011 0.00008 0.00005 0.00017 0.00007 0.00003 -0.00023 -0.00005 0.00025 -0.00009 0.00007 -0.00003 0.00011 0.00025 -0.00002 -0.00017 0.00008 0.00009 -0.00005 -0.00003 0.00004 0.00009 0.00039 -0.00001 -0.00019 -0.00011 -0.00004 0.00002 0.00034 0.00036 0.00033 0.00014 -0.00036 0.00016 -0.00034 0.00015 -0.00034 -0.00016 -0.00001 -0.00020 0.00009 -0.00056 -0.00027 -0.00047 -0.00095 -0.00006 -0.00054 0.00015 0.00002 -0.00017 -0.00013 -0.00024 -0.00042 0.00019 -0.00000 0.00035 0.00029 0.00062 0.00056 -0.00029 -0.00004 -0.00004 -0.00026 -0.00001 -0.00002 -0.00040 -0.00029 -0.00033 -0.00018 -0.00007 -0.00010 0.00029 0.00018 0.00009 0.00007 -0.00003 -0.00012 2.57798 2.70444 2.66766 2.85210 3.33221 1.91776 1.93610 2.94073 2.84420 1.84589 3.61043 1.83950 1.81612 1.88662 1.87069 1.81736 3.23860 3.09601 1.81836 1.82910 3.23316 1.84058 1.82946 3.67250 1.83775 1.84468 3.54572 1.87453 1.81865 1.92893 1.97985 1.90962 1.89217 1.90068 1.84973 2.25731 2.04363 2.04580 1.90401 2.72596 2.10531 1.99199 1.88570 1.82153 2.12199 1.87858 1.78975 1.86482 2.19311 1.79750 1.89749 1.85274 2.16885 1.69345 1.80950 1.88185 1.96398 1.84255 1.90003 1.74204 2.06873 1.68922 2.11361 1.86617 3.02695 3.22051 3.00266 2.78730 3.01872 2.81580 2.91175 2.91443 2.99393 3.20393 2.97520 3.17552 3.14585 3.41656 2.99484 3.23073 -2.43577 -0.28622 1.75189 1.25602 -2.71377 -0.85404 1.45936 -2.88641 -0.57301 0.45483 2.80629 1.70677 -0.61825 -2.23035 1.72781 0.93776 -1.18458 -1.36281 2.79803 -0.71302 -2.83657 0.80429 -1.15590 0.94182 -1.05520 -1.42627 2.85989 1.28523 -0.57580 -2.80972 1.61243 2.13185 0.22892 -1.95556 0.24998 -1.65295 2.44576 -0.37123 -2.07906 2.25080 1.32811 -0.37972 -2.33304 0.08709 1.84897 -2.47248 -1.87054 -0.10866 1.85308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001138 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.091569e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 8 6 7 12 10 16 16 18 11 14 13 15 20 23 17 19 27 21 22 26 24 25 26 27 28 1.3642 1.4311 1.4117 1.5092 1.7634 1.0148 1.0245 1.5563 1.5051 0.9768 1.9106 0.9734 0.961 0.9983 0.9899 0.9617 1.7138 1.6384 0.9622 0.9679 1.7109 0.974 0.9681 1.9434 0.9725 0.9762 1.8763 0.992 0.9624 -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|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 18 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 110.5197 113.436 109.4125 108.4124 108.9028 105.9821 129.3645 117.0864 117.2278 109.1046 156.1914 120.6352 114.1368 108.0462 104.3535 121.5742 107.6295 102.5314 106.849 125.6592 102.9916 108.7069 106.1591 124.2721 97.0227 103.6738 107.8123 112.524 105.5686 108.8769 99.8142 118.5153 96.7903 121.097 106.9254 -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|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 4 12 10 20 23 18 5 5 4 12 10 20 23 6 7 8 13 14 21 25 27 6 7 8 13 14 21 25 12 10 16 20 23 26 26 26 12 10 16 20 23 26 26 18 4 14 1 1 1 1 1 18 4 14 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.4254 -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 = 0.0 184.5072 172.0409 159.7102 172.9556 161.3284 166.834 166.9864 171.5373 183.5661 170.4439 181.9444 180.2545 195.7609 171.5942 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 15 15 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 16 16 18 18 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 9 17 11 14 11 14 13 15 13 15 8 17 19 27 24 25 24 25 21 22 21 22 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 -139.5786 -16.4195 100.3572 71.9568 -155.4667 -48.9416 83.6348 -165.3879 -32.8114 26.0692 160.7893 97.8024 -35.428 -127.7577 99.0119 53.7567 -67.8173 -78.0798 160.3462 -40.862 -162.5249 46.092 -66.2212 53.9756 -60.4342 -81.7303 163.8599 73.6181 -33.0078 -161.0207 92.3534 122.1624 13.1181 -112.0429 14.3378 -94.7065 140.1325 -21.2471 -119.1046 128.9801 76.1053 -21.7522 -133.6675 4.9735 105.9279 -141.6677 -107.1781 -6.2237 -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|-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) -0.0293819385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3786,.8199,-.291;2.1409,1.9232,-.5371;.0388,1.0642,-.6206;1.8283,-.3024,-1.0185;1.4862,.4464,1.1648;.9345,1.0121,1.8197;1.3579,-.5543,1.398;.7896,-1.3625,-1.906;-1.3111,-.822,-2.5895;1.1068,-1.9524,1.7488;1.8441,-2.5293,1.5394;.0073,1.7362,2.7471;-.8738,1.7867,2.2928;.3172,-2.2905,1.2388;.2673,2.6356,2.9555;.1262,-1.9521,-2.3081;.5668,-2.4168,-3.022;-1.9801,-.1237,-2.4738;-1.4556,.6765,-2.3782;-2.1879,1.8647,1.2633;-2.4407,.9712,.9631;-1.7871,2.2572,.4837;-.9289,-2.707,.2898;-.6274,-2.6873,-.6294;-1.623,-2.0256,.3348;-2.7988,-.5871,.0173;-2.5547,-.3941,-.925;-3.7258,-.8348,.0078; 0.000000 1.363459 0.000000 1.401200 2.272362 0.000000 1.411045 2.298444 2.286498 0.000000 1.506791 2.346500 2.380035 2.333371 0.000000 2.165440 2.800003 2.600088 3.253008 1.026254 0.000000 2.177444 3.239680 2.904172 2.474655 1.035486 1.676486 0.000000 2.778113 3.807311 2.846860 1.729231 3.631437 4.420465 3.448508 0.000000 3.900454 4.864660 3.042466 3.548757 4.850680 5.277157 4.805743 2.274242 0.000000 3.452570 4.616841 3.981814 3.301672 2.497878 2.970335 1.463182 3.715676 5.093635 0.000000 3.844969 4.921847 4.564835 3.391449 3.020451 3.667018 2.038862 3.787332 5.469689 0.959273 0.000000 3.456834 3.920851 3.434237 4.653080 2.520745 1.498026 2.981665 5.644865 6.063142 3.976285 4.798551 0.000000 3.561408 4.137046 3.137334 4.757091 2.939081 2.023330 3.355769 5.505798 5.552809 4.266065 5.155746 0.992567 0.000000 3.625050 4.922876 3.845615 3.366151 2.977023 3.409618 2.030448 3.312684 4.411751 0.998940 1.574380 4.310992 4.376361 0.000000 3.882125 4.026865 3.912801 5.182710 3.079671 2.090636 3.713519 6.315926 6.722614 4.817686 5.582727 0.959177 1.569060 5.216832 0.000000 3.649870 4.713163 3.457367 2.698514 4.434450 5.145802 4.148056 0.974463 1.849810 4.173812 4.252990 6.258799 6.012234 3.568151 6.983720 0.000000 4.312076 5.242960 4.261808 3.174313 5.154927 5.944341 4.861184 1.551395 2.501366 4.823708 4.738186 7.130406 6.927623 4.269965 7.832419 0.959042 0.000000 4.115316 4.992318 2.986855 4.080870 5.057670 5.312207 5.130110 3.086778 0.973978 5.541069 6.042886 5.887801 5.252988 4.873971 6.491660 2.794036 3.470678 0.000000 3.522711 4.228292 2.339323 3.686573 4.610865 4.842283 4.867210 3.069439 1.520281 5.523508 6.042525 5.434229 4.836194 5.002817 5.937517 3.068627 3.751471 0.961582 0.000000 4.028300 4.688644 3.024600 5.102203 3.939606 3.284270 4.294452 5.415204 4.778218 5.065669 5.969918 2.652754 1.671219 4.851959 3.079974 5.716441 6.654585 4.238225 3.899749 0.000000 4.022754 4.914060 2.943632 4.875754 3.966949 3.482476 4.116469 4.910481 4.136822 4.663608 5.562760 3.124107 2.210915 4.280226 3.751398 5.082880 6.033678 3.636429 3.495953 0.975848 0.000000 3.561910 4.072137 2.444704 4.677468 3.802260 3.277562 4.316361 5.044986 4.376415 5.262663 6.099982 2.934955 2.080447 5.067479 3.236267 5.401197 6.298990 3.801686 3.286132 0.960470 1.520183 0.000000 4.254506 5.616618 3.998432 3.885336 4.067253 4.432228 3.330400 3.095594 3.462659 2.615735 3.046674 5.162947 4.920168 1.620724 6.089308 2.903889 3.645505 3.926336 4.340970 4.840764 4.033358 5.041565 0.000000 4.054519 5.378577 3.810221 3.445232 4.184171 4.703593 3.549891 2.322227 2.790794 3.033778 3.291977 5.600957 5.349461 2.130751 6.479607 1.981526 2.687696 3.435591 3.880626 5.170886 4.382791 5.199228 0.967662 0.000000 4.183034 5.524495 3.636094 4.088027 4.057967 4.239527 3.490104 3.358784 3.177641 3.075170 3.704770 4.756845 4.350686 2.156803 5.671664 3.170168 4.026953 3.410668 3.832684 4.039222 3.169237 4.288506 0.973730 1.535830 0.000000 4.418743 5.568638 3.344531 4.750147 4.554828 4.443426 4.380116 4.144535 3.010702 4.485072 5.257848 4.552261 3.810284 3.755394 5.331004 3.978249 4.890085 2.662845 3.023144 2.817218 1.857708 3.054698 2.839874 3.089353 1.884816 0.000000 4.164908 5.250622 2.990917 4.384933 4.626310 4.656771 4.553014 3.617268 2.121464 4.794145 5.475485 4.958370 4.234991 4.065182 5.674557 3.395219 4.270001 1.673989 2.113334 3.166215 2.332801 3.098875 3.077082 3.010053 2.261996 0.992326 0.000000 5.374199 6.505507 4.263033 5.673149 5.490479 5.330363 5.277794 4.932573 3.546482 5.256816 6.019998 5.296121 4.497446 4.469923 6.056161 4.631394 5.487213 3.116359 3.623670 3.350847 2.413634 3.680422 3.377502 3.665783 2.438584 0.959560 1.560695 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9807,-1.1497,-.8141;1.8645,-1.5806,-1.7587;.3815,.0524,-1.2132;-.0309,-2.102,-.5677;1.6984,-.952,.496;2.2564,-.095,.5822;1.135,-1.0714,1.3565;-1.7156,-1.7241,-.4712;-2.6569,.1613,-1.3262;.3341,-1.1659,2.5773;.1263,-2.0704,2.8199;2.9358,1.2285,.7582;2.3194,1.9191,.4;-.5352,-.6914,2.4467;3.7656,1.3212,.2862;-2.6302,-1.4102,-.3508;-3.2048,-2.1521,-.5487;-2.4004,1.014,-1.7208;-1.598,.8043,-2.2075;1.1797,2.8514,-.3905;.2989,2.7281,.0111;1.1107,2.3858,-1.2277;-1.9211,.0523,2.0556;-2.3643,-.4743,1.3754;-1.7307,.9029,1.6216;-1.4698,2.3192,.4055;-1.8372,1.8906,-.4106;-2.0203,3.0865,.5753; 0.5697285 0.4945265 0.4322450 -24.65653 -24.64832 -24.63107 -19.16633 -19.16103 -19.15277 -19.14893 -19.14737 -19.14460 -19.14026 -19.13542 -6.86324 -1.20892 -1.16689 -1.15519 -1.06794 -1.05914 -1.04922 -1.04578 -1.03725 -1.02980 -1.02575 -1.01901 -0.60000 -0.58899 -0.57982 -0.56661 -0.56437 -0.56355 -0.55453 -0.54969 -0.54730 -0.53554 -0.51121 -0.50058 -0.46174 -0.44990 -0.44355 -0.43499 -0.42527 -0.41792 -0.41537 -0.40847 -0.40704 -0.39643 -0.38978 -0.38143 -0.36991 -0.36469 -0.36077 -0.35003 -0.34840 -0.34453 -0.34059 -0.33374 -0.33152 -0.02353 -0.00063 0.01050 0.02112 0.03911 0.05043 0.06756 0.07491 0.07928 0.08920 0.09660 0.10930 0.11903 0.12354 0.12984 0.13345 0.14111 0.14881 0.15229 0.15440 0.16356 0.16780 0.17050 0.18009 0.18477 0.18921 0.19903 0.20275 0.20563 0.21027 0.22091 0.22798 0.23242 0.23675 0.23964 0.24662 0.25281 0.25438 0.25919 0.26539 0.26881 0.27314 0.28411 0.28998 0.29317 0.29578 0.30323 0.31497 0.32082 0.32213 0.33215 0.33628 0.34535 0.35533 0.36526 0.38201 0.39388 0.40296 0.40770 0.42350 0.43231 0.43780 0.44562 0.45769 0.47593 0.48780 0.49997 0.50708 0.51537 0.52235 0.52566 0.53401 0.55208 0.55677 0.56540 0.56694 0.56806 0.58904 0.59438 0.60979 0.61615 0.62368 0.63366 0.64325 0.66783 0.67174 0.68357 0.76225 0.92540 0.92625 0.93388 0.94588 0.95407 0.96174 0.97280 0.99082 0.99302 1.00107 1.00470 1.01488 1.02626 1.03613 1.04496 1.04638 1.05865 1.06294 1.07311 1.07991 1.09429 1.11106 1.11274 1.14381 1.15733 1.16871 1.21702 1.23135 1.25271 1.26194 1.26877 1.27262 1.28437 1.30195 1.30980 1.31886 1.33005 1.34027 1.34934 1.35484 1.36586 1.37945 1.38921 1.40693 1.41774 1.42942 1.43109 1.43723 1.44782 1.45411 1.46306 1.46698 1.47850 1.49238 1.51280 1.52592 1.54179 1.54619 1.56353 1.57065 1.58524 1.59531 1.61123 1.62294 1.64525 1.66384 1.69461 1.70670 1.72138 1.73210 1.74099 1.75817 1.76613 1.79808 1.82425 1.84224 1.87656 1.97341 1.99828 1.99998 2.00679 2.01263 2.02725 2.04087 2.04372 2.06627 2.13103 2.17045 2.24146 2.24505 2.26158 2.26962 2.29319 2.31959 2.33728 2.36170 2.39355 2.41966 2.43148 2.45813 2.49754 2.54390 2.55759 2.58048 2.60734 2.63158 2.66156 2.67540 2.67893 2.71545 2.75062 2.76811 2.78354 2.81241 2.83069 2.87221 3.04862 3.05659 3.09193 3.09489 3.10088 3.10964 3.11365 3.12583 3.12859 3.15275 3.16144 3.17194 3.18425 3.21162 3.25983 3.28227 3.28655 3.28883 3.30037 3.30370 3.33406 3.34631 3.35379 3.47120 3.61490 3.65373 3.66433 3.68837 3.71225 3.73472 3.74824 3.78064 3.79599 3.80834 3.81807 3.82186 3.83053 3.84239 3.86324 3.88707 3.88835 3.89877 3.90368 3.90753 3.92449 3.93866 3.94595 3.97619 3.98347 4.10290 4.25888 4.28371 4.40017 4.66688 4.66855 4.96929 4.97451 4.98618 4.99408 4.99939 5.02598 5.06249 5.08659 5.31152 5.36503 5.38780 5.39852 5.41247 5.42777 5.48104 5.59105 5.63825 5.64725 5.66054 5.66235 5.66863 5.67910 5.71739 5.83506 6.32617 6.35301 6.38426 6.41407 6.43368 6.48638 6.51195 6.62335 6.66955 14.57931 49.86418 49.88582 49.88666 49.89402 49.91851 49.92027 49.94085 49.95091 66.84051 66.84476 66.85163 1-A. -2.5293 0.1494 0.4023 2.5655 -66.0833 -69.2178 -81.7799 8.3954 0.8076 -6.4653 6.2770 3.1426 -9.4196 8.3954 0.8076 -6.4653 20.4944 -17.2949 -19.0960 -47.6182 -2.8307 -6.7318 -0.7518 -9.2728 22.9877 -23.7424 -1255.4393 -1143.9744 -905.9097 147.8898 -23.2825 -49.2755 -4.0700 2.1235 -49.6957 -359.9409 -478.3994 -294.8573 18.0659 -7.4693 29.4126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; 0.000000 1.364187 0.000000 1.431099 2.297329 0.000000 1.411672 2.320709 2.305878 0.000000 1.509222 2.346776 2.392743 2.333194 0.000000 2.168481 2.762394 2.640321 3.255845 1.014800 0.000000 2.177664 3.244912 2.889783 2.488880 1.024503 1.661317 0.000000 2.874003 3.932493 3.007317 1.763354 3.653982 4.490135 3.427069 0.000000 3.901108 4.930059 3.058358 3.513006 4.772370 5.253740 4.658523 2.326888 0.000000 3.518179 4.691245 3.998407 3.412848 2.526741 2.968762 1.505124 3.717709 4.917306 0.000000 4.116205 5.203410 4.780010 3.786021 3.147055 3.686283 2.159437 4.051825 5.534798 0.961040 0.000000 3.531499 3.959229 3.533352 4.720058 2.561163 1.556320 2.979675 5.788100 6.101935 3.917456 4.696684 0.000000 3.633756 4.217830 3.244218 4.798469 2.922793 2.041060 3.249648 5.626621 5.574011 4.060605 4.942968 0.989918 0.000000 3.752303 5.051665 3.942484 3.501590 3.073031 3.518143 2.119188 3.334796 4.255341 0.998332 1.585780 4.384234 4.306595 0.000000 4.032749 4.162411 4.039580 5.328288 3.216503 2.216840 3.795703 6.520887 6.789808 4.829671 5.569373 0.961704 1.575266 5.330787 0.000000 3.722633 4.828681 3.586342 2.725450 4.423513 5.186082 4.082909 0.976787 1.910611 4.103332 4.432399 6.365054 6.088448 3.502272 7.141463 0.000000 4.421151 5.408872 4.415873 3.249094 5.174181 6.003903 4.827572 1.557192 2.592258 4.785555 4.963509 7.252458 7.019010 4.214159 8.017970 0.962227 0.000000 3.991504 4.945433 2.857133 3.942080 4.847143 5.154698 4.847817 3.094487 0.973425 5.227807 5.959234 5.793005 5.155687 4.604038 6.414959 2.828625 3.557484 0.000000 3.218331 4.061293 2.003176 3.384990 4.198075 4.479478 4.374504 2.970364 1.519227 5.017594 5.782385 5.157856 4.584689 4.559581 5.708730 3.018841 3.794674 0.967919 0.000000 3.837644 4.600821 2.836344 4.832835 3.679086 3.136294 3.900248 5.207850 4.481674 4.543366 5.502208 2.664160 1.713815 4.411035 3.147996 5.457943 6.413048 3.868008 3.433691 0.000000 4.172913 5.135130 3.127964 4.932480 4.009958 3.623759 4.000712 4.989206 4.067898 4.345262 5.298469 3.320568 2.401208 4.018748 3.947522 5.078519 6.034701 3.482197 3.285938 0.973993 0.000000 3.066762 3.801049 1.929933 4.074144 3.231883 2.868591 3.586193 4.512844 3.852833 4.430708 5.368513 2.831214 2.068835 4.303831 3.300975 4.836994 5.769275 3.263820 2.661897 0.968099 1.526983 0.000000 4.444469 5.807874 4.192283 4.039007 4.221651 4.644810 3.446274 3.154219 3.340748 2.632057 3.105700 5.383402 5.028087 1.638417 6.319436 2.856130 3.563776 3.741237 4.033782 4.548810 3.885011 4.432498 0.000000 4.174949 5.506938 3.934101 3.546624 4.263098 4.831880 3.598149 2.348689 2.643215 3.046663 3.455507 5.751870 5.408258 2.145919 6.650733 1.912458 2.602510 3.241038 3.570249 4.829208 4.230701 4.524933 0.972494 0.000000 4.528139 5.873683 3.984692 4.367860 4.358121 4.609546 3.716848 3.551840 3.125774 3.125523 3.781310 5.124076 4.608368 2.205136 6.031286 3.230258 4.037201 3.286372 3.633871 3.880908 3.107471 3.862387 0.976158 1.551839 0.000000 4.838913 6.022563 3.798209 5.078987 4.884315 4.856454 4.578596 4.448162 3.096813 4.464426 5.297518 4.973344 4.174798 3.743565 5.728602 4.163923 5.037370 2.684549 3.052098 2.861041 1.943352 2.985495 2.828684 3.100414 1.876266 0.000000 4.490295 5.620630 3.346163 4.645771 4.839691 4.930802 4.646708 3.905309 2.223312 4.724746 5.540212 5.239287 4.468644 4.008605 5.949636 3.592654 4.443798 1.710920 2.187665 3.062523 2.327607 2.884896 3.030344 2.983222 2.223612 0.991950 0.000000 5.783561 6.941235 4.687343 6.008228 5.832862 5.758578 5.513406 5.263507 3.684518 5.303950 6.105248 5.740116 4.886655 4.540430 6.456403 4.866795 5.675581 3.218738 3.729189 3.484522 2.547248 3.728841 3.473195 3.771985 2.512324 0.962379 1.570342 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,-1.1391,-.5207;2.4038,-1.5891,-1.2288;.5846,-.1875,-1.2886;.4511,-2.1689,-.1168;1.8047,-.4773,.7492;2.2612,.4243,.6571;1.1476,-.4418,1.5344;-1.3119,-2.1902,-.0901;-2.4334,-.6599,-1.4373;.2052,-.2451,2.6914;.1981,-.8626,3.4277;2.7138,1.912,.5937;1.9669,2.3766,.1396;-.7409,-.0734,2.4227;3.5288,2.1721,.1544;-2.2683,-1.992,-.0776;-2.7281,-2.8371,-.0616;-2.1776,.1291,-1.9467;-1.2343,-.0135,-2.1097;.5689,2.6105,-.8237;-.335,2.6878,-.469;.5733,1.7421,-1.2516;-2.2349,.1653,1.7939;-2.4327,-.5828,1.2048;-2.2808,.9614,1.2308;-2.1887,2.1693,-.2019;-2.2829,1.4988,-.9268;-2.875,2.8297,-.3402; 0.5888363 0.4830314 0.4192611 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -9.95111867e-01 5.87631244e-02 1.58279836e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003248122 0.000964020 0.002946351 0.004427706 0.006080981 0.000142512 -0.010871372 0.000747242 -0.001463174 0.001989385 -0.007013040 -0.002534475 -0.001131002 -0.000944104 0.002718533 0.002220921 -0.001682752 -0.003175635 0.000612342 0.003646931 -0.001989982 0.003562655 0.002275751 0.001096781 0.001848749 -0.001831607 -0.000958832 -0.000636222 -0.000195676 0.001562924 0.002111020 -0.002449079 0.000291655 0.000123441 -0.001062477 0.001013590 -0.001296690 0.000923083 0.000339678 0.000279518 -0.001165077 0.000106422 0.000434243 0.002929778 0.001945653 -0.004467026 -0.000850816 0.002097422 0.001400194 -0.001807889 -0.002377401 -0.002724796 -0.000816788 0.000417648 0.002674382 0.003402560 0.000522318 -0.000677617 0.000228524 0.003521606 -0.001301800 -0.002466868 -0.001569152 0.001846273 0.001239295 -0.003989305 0.000217866 -0.001140254 0.002094928 0.000654491 0.000075901 -0.004203329 -0.002917016 0.001714884 -0.000283883 0.002532167 -0.000246334 0.003504329 -0.000655005 0.000304405 -0.001854783 -0.003504931 -0.000860596 0.000077600 0.010871372 0.002534598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512310844204 -936.512311998002 -0.000001153798 -936.512311971371 0.000000026631 -936.512312028025 -0.000000056654 -936.512312028145 -0.000000000119 -936.512312028207 -0.000000000063 -936.512312028 6 9.336483858124e+02 -4.121230014541e+03 1.300954484641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT34969.800S Fri May 5 11:05:50 2023 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.911136 -0.296679 -0.419992 -0.409483 -0.889391 0.534572 0.548220 0.306886 0.350369 -0.707938 0.274207 -0.701159 0.415007 0.446732 0.284934 -0.692200 0.309837 -0.557157 0.260846 -0.567141 0.368101 0.246122 -0.651126 0.335487 0.352619 -0.751614 0.410242 0.288563 -0.00000 -24.66311 -24.66214 -24.64123 -19.17635 -19.16760 -19.15081 -19.14900 -19.14723 -19.13908 -19.13133 -19.13117 -6.87808 -1.21487 -1.17468 -1.16509 -1.07770 -1.05737 -1.04420 -1.04128 -1.03512 -1.02559 -1.01837 -1.01450 -0.60997 -0.60071 -0.58160 -0.56737 -0.56396 -0.56342 -0.55809 -0.54501 -0.54368 -0.52987 -0.51769 -0.50726 -0.46247 -0.45165 -0.43949 -0.43600 -0.42933 -0.42340 -0.41338 -0.41123 -0.40740 -0.39873 -0.39186 -0.38418 -0.37935 -0.37069 -0.36049 -0.35096 -0.34621 -0.34558 -0.33595 -0.32969 -0.32760 -0.02117 0.00280 0.01352 0.02148 0.04223 0.05115 0.07131 0.07717 0.08351 0.08637 0.09849 0.10957 0.11651 0.12271 0.12926 0.13293 0.14542 0.15015 0.15282 0.15841 0.16174 0.16506 0.17331 0.17916 0.19147 0.19218 0.20210 0.20328 0.21338 0.21545 0.22017 0.22927 0.22953 0.23390 0.23789 0.24138 0.24764 0.25228 0.25731 0.25888 0.26551 0.27466 0.27975 0.28281 0.28594 0.28896 0.29791 0.30829 0.31443 0.32307 0.33021 0.34273 0.34573 0.35479 0.36576 0.37143 0.38121 0.38942 0.41333 0.41902 0.42375 0.43370 0.45200 0.46684 0.46799 0.49276 0.50165 0.50725 0.51579 0.52082 0.52647 0.53216 0.53563 0.54522 0.55280 0.56482 0.57665 0.58289 0.60321 0.60437 0.61896 0.62314 0.62632 0.65995 0.66839 0.67233 0.69414 0.76292 0.91645 0.92569 0.93446 0.93854 0.95192 0.95841 0.96949 0.98627 0.99230 1.00294 1.00843 1.01839 1.02584 1.03077 1.03881 1.05356 1.05697 1.06402 1.07039 1.08082 1.09713 1.10204 1.10580 1.12528 1.14196 1.16340 1.23051 1.23845 1.24942 1.25264 1.26972 1.27305 1.28539 1.29471 1.30391 1.31633 1.33640 1.34335 1.35188 1.36671 1.36940 1.37501 1.38483 1.39321 1.41429 1.41566 1.42508 1.43237 1.44156 1.44902 1.45644 1.46955 1.47641 1.49673 1.50239 1.51006 1.52063 1.53363 1.54006 1.56269 1.57103 1.59616 1.60000 1.60400 1.62508 1.64289 1.65828 1.69847 1.70976 1.72905 1.75033 1.76689 1.77735 1.80120 1.82931 1.85015 1.86590 1.96207 2.00158 2.00686 2.00968 2.01895 2.02525 2.05230 2.08034 2.11142 2.15270 2.20643 2.22595 2.23265 2.24782 2.27130 2.28485 2.29513 2.33524 2.34034 2.34815 2.37329 2.39005 2.42578 2.48008 2.50371 2.51036 2.51910 2.57221 2.61890 2.63191 2.65614 2.68079 2.69175 2.73776 2.75472 2.75561 2.79816 2.83351 2.87219 3.04454 3.05863 3.08667 3.09952 3.10836 3.11720 3.12059 3.12392 3.12515 3.14586 3.15545 3.16661 3.20374 3.21300 3.24827 3.27075 3.28487 3.28976 3.29999 3.31074 3.33562 3.34442 3.36123 3.45514 3.64461 3.65449 3.67399 3.69060 3.70599 3.72629 3.74259 3.78005 3.78145 3.79182 3.80445 3.80687 3.82434 3.82829 3.84894 3.88022 3.88295 3.88542 3.90089 3.90663 3.91838 3.92519 3.93805 3.95496 3.97631 4.07926 4.23722 4.25562 4.38892 4.65446 4.66037 4.95119 4.97180 4.98082 4.99023 4.99851 5.03063 5.03778 5.06539 5.31116 5.36024 5.37016 5.39801 5.41503 5.43285 5.48540 5.54554 5.61553 5.62879 5.63443 5.64575 5.66998 5.67534 5.72205 5.78512 6.31915 6.34039 6.37258 6.40413 6.41323 6.48268 6.50387 6.64733 6.66570 14.55569 49.85152 49.87524 49.88263 49.89157 49.91434 49.91853 49.93258 49.93852 66.82586 66.83255 66.84018 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.990122 -0.284772 -0.480808 -0.419571 -0.865736 0.514643 0.545410 0.300046 0.325755 -0.719606 0.285808 -0.660494 0.376435 0.432137 0.283553 -0.679293 0.317827 -0.570254 0.278797 -0.584104 0.363681 0.253446 -0.667880 0.347628 0.366247 -0.748566 0.399706 0.299841 -0.00000 -1.02796102e+00 -3.33494020e-02 6.17329280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6128 -0.0848 1.5691 3.0489 -67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023 4.1096 3.3493 -7.4588 8.9523 2.7338 -6.8023 4.6533 -17.0894 25.3817 -49.8340 28.6428 -6.3790 12.7227 -23.5405 6.0587 -8.6102 -1370.3682 -1056.4493 -756.6975 106.4059 11.2729 27.8085 10.1042 -9.5801 -62.2043 -282.9758 -489.2866 -336.1367 -39.9499 11.4936 -5.2868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.512312 8.165E-9 1.387E-5 -1.1720005,0.8792929,0.2927077,-4.4205801,1.3318945,8.6440933 C01 [X(B1F3H16O8)] -0.4022252 -1.12464 -0.1109558 -0.000017554 -0.000016703 -0.000051257 0.000002998 0.000006733 -0.000003510 0.000012332 -0.000000576 0.000001493 0.000009742 -0.000003250 0.000008652 0.000019574 -0.000009376 0.000050931 -0.000025922 0.000007384 0.000006542 -0.000005414 -0.000000727 -0.000013007 0.000006757 0.000027721 0.000007298 0.000012664 -0.000016064 -0.000002276 0.000006800 0.000023722 -0.000000329 -0.000001799 -0.000008024 -0.000001217 0.000032848 0.000005469 -0.000007574 -0.000018643 -0.000007028 -0.000009786 -0.000014134 -0.000018792 -0.000004744 -0.000010952 -0.000002040 0.000006557 -0.000013230 -0.000003092 0.000002392 -0.000001435 -0.000001492 -0.000004621 -0.000022126 0.000000286 -0.000014648 0.000006520 -0.000001077 0.000012224 0.000005601 0.000010757 -0.000002950 0.000018309 -0.000003088 0.000006339 0.000000664 0.000003171 0.000002821 0.000018598 -0.000001082 0.000009856 -0.000003852 0.000000420 -0.000004052 -0.000008323 0.000015220 0.000003000 -0.000019872 -0.000014835 0.000022439 0.000010663 0.000013827 -0.000010225 -0.000000814 -0.000007464 -0.000010348 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF78 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; Optimization 8h2O-BF3/ CONF78 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 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF78/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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 8 6 7 12 10 16 16 18 11 14 13 15 20 23 17 19 27 21 22 26 24 25 26 27 28 1.3642 1.4311 1.4117 1.5092 1.7634 1.0148 1.0245 1.5563 1.5051 0.9768 1.9106 0.9734 0.961 0.9983 0.9899 0.9617 1.7138 1.6384 0.9622 0.9679 1.7109 0.974 0.9681 1.9434 0.9725 0.9762 1.8763 0.992 0.9624 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|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 18 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 110.5197 113.436 109.4125 108.4124 108.9028 105.9821 129.3645 117.0864 117.2278 109.1046 156.1914 120.6352 114.1368 108.0462 104.3535 121.5742 107.6295 102.5314 106.849 125.6592 102.9916 108.7069 106.1591 124.2721 97.0227 103.6738 107.8123 112.524 105.5686 108.8769 99.8142 118.5153 96.7903 121.097 106.9254 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|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 4 12 10 20 23 18 5 5 4 12 10 20 23 18 6 7 8 13 14 21 25 27 6 7 8 13 14 21 25 27 12 10 16 20 23 26 26 26 12 10 16 20 23 26 26 26 18 4 14 1 1 1 1 1 18 4 14 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.4254 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 184.5072 172.0409 159.7102 172.9556 161.3284 166.834 166.9864 171.5373 183.5661 170.4439 181.9444 180.2545 195.7609 171.5942 185.1058 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 15 15 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 16 16 18 18 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 9 17 11 14 11 14 13 15 13 15 8 17 19 27 24 25 24 25 21 22 21 22 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 28 -139.5786 -16.4195 100.3572 71.9568 -155.4667 -48.9416 83.6348 -165.3879 -32.8114 26.0692 160.7893 97.8024 -35.428 -127.7577 99.0119 53.7567 -67.8173 -78.0798 160.3462 -40.862 -162.5249 46.092 -66.2212 53.9756 -60.4342 -81.7303 163.8599 73.6181 -33.0078 -161.0207 92.3534 122.1624 13.1181 -112.0429 14.3378 -94.7065 140.1325 -21.2471 -119.1046 128.9801 76.1053 -21.7522 -133.6675 4.9735 105.9279 -141.6677 -107.1781 -6.2237 106.1807 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|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. 0.00053 0.00083 0.00102 0.00137 0.00189 0.00214 0.00237 0.00312 0.00406 0.00458 0.00556 0.00599 0.00670 0.00734 0.00776 0.00822 0.00906 0.00937 0.01002 0.01115 0.01210 0.01353 0.01393 0.01467 0.01504 0.01605 0.01769 0.01844 0.01991 0.02086 0.02173 0.02275 0.02548 0.02659 0.02699 0.02909 0.03173 0.03339 0.03521 0.03875 0.03885 0.04369 0.04875 0.05981 0.06511 0.07069 0.07238 0.07476 0.08080 0.08854 0.09517 0.09633 0.10200 0.12350 0.12978 0.15768 0.18570 0.23954 0.27331 0.30170 0.34553 0.37948 0.38496 0.41066 0.41673 0.44436 0.45748 0.48209 0.48320 0.48877 0.49236 0.49962 0.51152 0.51781 0.53869 0.54078 0.54158 0.54390 Angle between quadratic step and forces= 68.74 degrees. 1 2 3 0.00182849 0.00000352 0.00000000 0.00000240 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.57794 2.70439 2.66767 2.85202 3.33226 1.91769 1.93603 2.94102 2.84427 1.84586 3.61053 1.83951 1.81610 1.88657 1.87067 1.81736 3.23864 3.09616 1.81835 1.82910 3.23317 1.84058 1.82944 3.67240 1.83775 1.84467 3.54563 1.87451 1.81863 1.92893 1.97983 1.90961 1.89215 1.90071 1.84974 2.25784 2.04354 2.04601 1.90423 2.72606 2.10548 1.99206 1.88576 1.82131 2.12187 1.87849 1.78951 1.86487 2.19317 1.79754 1.89729 1.85283 2.16896 1.69337 1.80945 1.88168 1.96391 1.84252 1.90026 1.74209 2.06848 1.68931 2.11354 1.86620 3.02684 3.22026 3.00268 2.78747 3.01864 2.81571 2.91180 2.91446 2.99389 3.20383 2.97481 3.17553 3.14603 3.41667 2.99488 3.23071 -2.43611 -0.28658 1.75156 1.25588 -2.71341 -0.85419 1.45970 -2.88656 -0.57267 0.45499 2.80630 1.70697 -0.61834 -2.22979 1.72808 0.93823 -1.18364 -1.36275 2.79857 -0.71318 -2.83659 0.80446 -1.15578 0.94205 -1.05478 -1.42646 2.85989 1.28488 -0.57609 -2.81034 1.61187 2.13214 0.22895 -1.95552 0.25024 -1.65294 2.44577 -0.37083 -2.07877 2.25113 1.32829 -0.37965 -2.33294 0.08680 1.84879 -2.47257 -1.87061 -0.10862 1.85320 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00025 -0.00092 0.00005 0.00001 -0.00023 0.00002 0.00011 -0.00174 0.00011 0.00001 0.00006 0.00006 -0.00002 -0.00060 -0.00044 0.00001 -0.00005 0.00033 -0.00004 0.00001 0.00086 0.00001 0.00004 -0.00057 0.00002 -0.00000 0.00005 0.00007 -0.00003 -0.00005 -0.00000 -0.00005 -0.00392 -0.00008 -0.00065 -0.00015 0.00089 -0.00004 -0.00008 -0.00011 0.00008 0.00107 0.00005 0.00161 -0.00006 -0.00080 -0.00032 -0.00044 -0.00002 0.00012 0.00003 0.00012 0.00018 0.00062 -0.00005 -0.00198 -0.00049 0.00199 0.00029 -0.00002 -0.00005 0.00022 -0.00016 -0.00030 -0.00020 -0.00017 -0.00012 0.00060 0.00014 -0.00034 0.00011 0.00256 0.00017 -0.00012 0.00071 -0.00051 0.00010 0.00305 0.00313 0.00308 -0.00076 -0.00187 -0.00081 -0.00192 -0.00072 -0.00183 -0.00201 -0.00126 -0.00039 0.00002 -0.00138 -0.00097 -0.00073 -0.00175 0.00047 -0.00054 0.00154 0.00061 -0.00096 -0.00062 -0.00062 -0.00094 -0.00029 -0.00061 0.00186 0.00172 0.00317 0.00303 -0.00265 -0.00064 -0.00061 -0.00215 -0.00015 -0.00012 -0.00193 -0.00186 -0.00198 -0.00195 -0.00188 -0.00200 0.00129 0.00068 0.00073 0.00082 0.00021 0.00026 0.00000 -0.00006 -0.00005 0.00025 -0.00092 0.00005 0.00001 -0.00023 0.00002 0.00011 -0.00174 0.00011 0.00001 0.00006 0.00006 -0.00002 -0.00060 -0.00044 0.00001 -0.00005 0.00033 -0.00004 0.00001 0.00086 0.00001 0.00004 -0.00057 0.00002 -0.00000 0.00005 0.00007 -0.00002 -0.00005 -0.00000 -0.00005 -0.00392 -0.00009 -0.00065 -0.00015 0.00090 -0.00004 -0.00008 -0.00011 0.00008 0.00107 0.00005 0.00161 -0.00006 -0.00080 -0.00032 -0.00044 -0.00002 0.00012 0.00003 0.00011 0.00018 0.00062 -0.00005 -0.00198 -0.00049 0.00199 0.00029 -0.00002 -0.00005 0.00022 -0.00017 -0.00030 -0.00020 -0.00017 -0.00012 0.00060 0.00014 -0.00034 0.00011 0.00256 0.00017 -0.00012 0.00071 -0.00051 0.00010 0.00305 0.00313 0.00308 -0.00076 -0.00187 -0.00081 -0.00192 -0.00072 -0.00182 -0.00201 -0.00126 -0.00039 0.00002 -0.00138 -0.00097 -0.00073 -0.00175 0.00047 -0.00054 0.00155 0.00061 -0.00096 -0.00062 -0.00062 -0.00094 -0.00029 -0.00061 0.00186 0.00172 0.00317 0.00303 -0.00265 -0.00064 -0.00061 -0.00215 -0.00015 -0.00012 -0.00193 -0.00186 -0.00198 -0.00195 -0.00188 -0.00200 0.00129 0.00068 0.00073 0.00082 0.00021 0.00026 2.57794 2.70433 2.66763 2.85226 3.33133 1.91774 1.93604 2.94079 2.84430 1.84596 3.60880 1.83961 1.81611 1.88664 1.87073 1.81734 3.23804 3.09572 1.81836 1.82905 3.23350 1.84054 1.82945 3.67327 1.83775 1.84471 3.54506 1.87453 1.81863 1.92899 1.97991 1.90958 1.89210 1.90071 1.84968 2.25392 2.04346 2.04536 1.90408 2.72695 2.10544 1.99198 1.88565 1.82139 2.12294 1.87854 1.79112 1.86481 2.19237 1.79723 1.89685 1.85280 2.16908 1.69339 1.80956 1.88186 1.96454 1.84247 1.89828 1.74160 2.07047 1.68960 2.11352 1.86615 3.02707 3.22009 3.00238 2.78727 3.01847 2.81559 2.91241 2.91460 2.99355 3.20395 2.97736 3.17570 3.14592 3.41738 2.99437 3.23081 -2.43305 -0.28344 1.75464 1.25512 -2.71527 -0.85500 1.45779 -2.88728 -0.57449 0.45299 2.80504 1.70659 -0.61831 -2.23117 1.72712 0.93750 -1.18538 -1.36227 2.79803 -0.71163 -2.83599 0.80350 -1.15640 0.94143 -1.05571 -1.42675 2.85929 1.28674 -0.57437 -2.80717 1.61490 2.12949 0.22831 -1.95613 0.24809 -1.65309 2.44566 -0.37276 -2.08063 2.24914 1.32634 -0.38153 -2.33494 0.08810 1.84948 -2.47184 -1.86979 -0.10841 1.85346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.006936 0.001829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.040072e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.1442076495 28 28 28 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) -0.0293755903 0.000000 1.364187 0.000000 1.431099 2.297329 0.000000 1.411672 2.320709 2.305878 0.000000 1.509222 2.346776 2.392743 2.333194 0.000000 2.168481 2.762394 2.640321 3.255845 1.014800 0.000000 2.177664 3.244912 2.889783 2.488880 1.024503 1.661317 0.000000 2.874003 3.932493 3.007317 1.763354 3.653982 4.490135 3.427069 0.000000 3.901108 4.930059 3.058358 3.513006 4.772370 5.253740 4.658523 2.326888 0.000000 3.518179 4.691245 3.998407 3.412848 2.526741 2.968762 1.505124 3.717709 4.917306 0.000000 4.116205 5.203410 4.780010 3.786021 3.147055 3.686283 2.159437 4.051825 5.534798 0.961040 0.000000 3.531499 3.959229 3.533352 4.720058 2.561163 1.556320 2.979675 5.788100 6.101935 3.917456 4.696684 0.000000 3.633756 4.217830 3.244218 4.798469 2.922793 2.041060 3.249648 5.626621 5.574011 4.060605 4.942968 0.989918 0.000000 3.752303 5.051665 3.942484 3.501590 3.073031 3.518143 2.119188 3.334796 4.255341 0.998332 1.585780 4.384234 4.306595 0.000000 4.032749 4.162411 4.039580 5.328288 3.216503 2.216840 3.795703 6.520887 6.789808 4.829671 5.569373 0.961704 1.575266 5.330787 0.000000 3.722633 4.828681 3.586342 2.725450 4.423513 5.186082 4.082909 0.976787 1.910611 4.103332 4.432399 6.365054 6.088448 3.502272 7.141463 0.000000 4.421151 5.408872 4.415873 3.249094 5.174181 6.003903 4.827572 1.557192 2.592258 4.785555 4.963509 7.252458 7.019010 4.214159 8.017970 0.962227 0.000000 3.991504 4.945433 2.857133 3.942080 4.847143 5.154698 4.847817 3.094487 0.973425 5.227807 5.959234 5.793005 5.155687 4.604038 6.414959 2.828625 3.557484 0.000000 3.218331 4.061293 2.003176 3.384990 4.198075 4.479478 4.374504 2.970364 1.519227 5.017594 5.782385 5.157856 4.584689 4.559581 5.708730 3.018841 3.794674 0.967919 0.000000 3.837644 4.600821 2.836344 4.832835 3.679086 3.136294 3.900248 5.207850 4.481674 4.543366 5.502208 2.664160 1.713815 4.411035 3.147996 5.457943 6.413048 3.868008 3.433691 0.000000 4.172913 5.135130 3.127964 4.932480 4.009958 3.623759 4.000712 4.989206 4.067898 4.345262 5.298469 3.320568 2.401208 4.018748 3.947522 5.078519 6.034701 3.482197 3.285938 0.973993 0.000000 3.066762 3.801049 1.929933 4.074144 3.231883 2.868591 3.586193 4.512844 3.852833 4.430708 5.368513 2.831214 2.068835 4.303831 3.300975 4.836994 5.769275 3.263820 2.661897 0.968099 1.526983 0.000000 4.444469 5.807874 4.192283 4.039007 4.221651 4.644810 3.446274 3.154219 3.340748 2.632057 3.105700 5.383402 5.028087 1.638417 6.319436 2.856130 3.563776 3.741237 4.033782 4.548810 3.885011 4.432498 0.000000 4.174949 5.506938 3.934101 3.546624 4.263098 4.831880 3.598149 2.348689 2.643215 3.046663 3.455507 5.751870 5.408258 2.145919 6.650733 1.912458 2.602510 3.241038 3.570249 4.829208 4.230701 4.524933 0.972494 0.000000 4.528139 5.873683 3.984692 4.367860 4.358121 4.609546 3.716848 3.551840 3.125774 3.125523 3.781310 5.124076 4.608368 2.205136 6.031286 3.230258 4.037201 3.286372 3.633871 3.880908 3.107471 3.862387 0.976158 1.551839 0.000000 4.838913 6.022563 3.798209 5.078987 4.884315 4.856454 4.578596 4.448162 3.096813 4.464426 5.297518 4.973344 4.174798 3.743565 5.728602 4.163923 5.037370 2.684549 3.052098 2.861041 1.943352 2.985495 2.828684 3.100414 1.876266 0.000000 4.490295 5.620630 3.346163 4.645771 4.839691 4.930802 4.646708 3.905309 2.223312 4.724746 5.540212 5.239287 4.468644 4.008605 5.949636 3.592654 4.443798 1.710920 2.187665 3.062523 2.327607 2.884896 3.030344 2.983222 2.223612 0.991950 0.000000 5.783561 6.941235 4.687343 6.008228 5.832862 5.758578 5.513406 5.263507 3.684518 5.303950 6.105248 5.740116 4.886655 4.540430 6.456403 4.866795 5.675581 3.218738 3.729189 3.484522 2.547248 3.728841 3.473195 3.771985 2.512324 0.962379 1.570342 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,-1.1391,-.5207;2.4038,-1.5891,-1.2288;.5846,-.1875,-1.2886;.4511,-2.1689,-.1168;1.8047,-.4773,.7492;2.2612,.4243,.6571;1.1476,-.4418,1.5344;-1.3119,-2.1902,-.0901;-2.4334,-.6599,-1.4373;.2052,-.2451,2.6914;.1981,-.8626,3.4277;2.7138,1.912,.5937;1.9669,2.3766,.1396;-.7409,-.0734,2.4227;3.5288,2.1721,.1544;-2.2683,-1.992,-.0776;-2.7281,-2.8371,-.0616;-2.1776,.1291,-1.9467;-1.2343,-.0135,-2.1097;.5689,2.6105,-.8237;-.335,2.6878,-.469;.5733,1.7421,-1.2516;-2.2349,.1653,1.7939;-2.4327,-.5828,1.2048;-2.2808,.9614,1.2308;-2.1887,2.1693,-.2019;-2.2829,1.4988,-.9268;-2.875,2.8297,-.3402; 0.5888363 0.4830314 0.4192611 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= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512312028236 -936.512312028 1 9.336483695562e+02 -4.121230008943e+03 1.300954495300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.53% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.26D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.63D-02 1.83D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.07D-04 1.03D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.70D-07 3.04D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.45D-10 7.84D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.13D-13 2.58D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 6.39D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.510 1.354 84.933 -0.191 -0.974 79.102 102.439 0.459 100.401 -1.678 -1.451 93.833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13544.200S Fri May 5 11:34:27 2023 -24.66311 -24.66214 -24.64123 -19.17635 -19.16760 -19.15081 -19.14900 -19.14723 -19.13908 -19.13133 -19.13117 -6.87808 -1.21487 -1.17468 -1.16509 -1.07770 -1.05737 -1.04420 -1.04128 -1.03512 -1.02559 -1.01837 -1.01450 -0.60997 -0.60071 -0.58160 -0.56737 -0.56396 -0.56342 -0.55809 -0.54501 -0.54368 -0.52987 -0.51769 -0.50726 -0.46247 -0.45165 -0.43949 -0.43600 -0.42933 -0.42340 -0.41338 -0.41123 -0.40740 -0.39873 -0.39186 -0.38418 -0.37935 -0.37069 -0.36049 -0.35096 -0.34621 -0.34558 -0.33595 -0.32969 -0.32760 -0.02117 0.00280 0.01352 0.02148 0.04223 0.05115 0.07131 0.07717 0.08351 0.08637 0.09849 0.10957 0.11651 0.12271 0.12926 0.13293 0.14542 0.15015 0.15282 0.15841 0.16174 0.16506 0.17331 0.17916 0.19147 0.19218 0.20210 0.20328 0.21338 0.21545 0.22017 0.22927 0.22953 0.23390 0.23789 0.24138 0.24764 0.25228 0.25731 0.25888 0.26551 0.27466 0.27975 0.28281 0.28594 0.28896 0.29791 0.30829 0.31443 0.32307 0.33021 0.34273 0.34573 0.35479 0.36576 0.37143 0.38121 0.38942 0.41333 0.41902 0.42375 0.43370 0.45200 0.46684 0.46799 0.49276 0.50165 0.50725 0.51579 0.52082 0.52647 0.53216 0.53563 0.54522 0.55280 0.56482 0.57665 0.58289 0.60321 0.60437 0.61896 0.62314 0.62632 0.65995 0.66839 0.67233 0.69414 0.76292 0.91645 0.92569 0.93446 0.93854 0.95192 0.95841 0.96949 0.98627 0.99230 1.00294 1.00843 1.01839 1.02584 1.03077 1.03881 1.05356 1.05697 1.06402 1.07039 1.08082 1.09713 1.10204 1.10580 1.12528 1.14196 1.16340 1.23051 1.23845 1.24942 1.25264 1.26972 1.27305 1.28539 1.29471 1.30391 1.31633 1.33640 1.34335 1.35188 1.36671 1.36941 1.37501 1.38483 1.39321 1.41429 1.41566 1.42509 1.43237 1.44156 1.44902 1.45644 1.46955 1.47641 1.49673 1.50239 1.51006 1.52063 1.53363 1.54006 1.56269 1.57103 1.59616 1.60000 1.60400 1.62508 1.64289 1.65828 1.69847 1.70976 1.72905 1.75033 1.76689 1.77735 1.80120 1.82931 1.85015 1.86590 1.96207 2.00158 2.00686 2.00968 2.01895 2.02525 2.05230 2.08034 2.11142 2.15270 2.20643 2.22595 2.23265 2.24782 2.27130 2.28485 2.29513 2.33524 2.34034 2.34815 2.37329 2.39005 2.42578 2.48008 2.50371 2.51036 2.51910 2.57221 2.61890 2.63191 2.65614 2.68079 2.69175 2.73776 2.75472 2.75561 2.79816 2.83351 2.87219 3.04454 3.05863 3.08667 3.09952 3.10836 3.11720 3.12059 3.12392 3.12515 3.14586 3.15545 3.16661 3.20374 3.21300 3.24827 3.27075 3.28487 3.28976 3.29999 3.31074 3.33562 3.34442 3.36123 3.45514 3.64461 3.65450 3.67399 3.69060 3.70599 3.72629 3.74259 3.78005 3.78145 3.79182 3.80445 3.80687 3.82434 3.82829 3.84894 3.88023 3.88295 3.88542 3.90089 3.90663 3.91838 3.92519 3.93805 3.95496 3.97631 4.07926 4.23722 4.25562 4.38892 4.65446 4.66037 4.95119 4.97180 4.98082 4.99023 4.99851 5.03063 5.03778 5.06539 5.31116 5.36024 5.37016 5.39801 5.41503 5.43285 5.48540 5.54554 5.61553 5.62879 5.63443 5.64575 5.66998 5.67534 5.72205 5.78512 6.31915 6.34039 6.37258 6.40413 6.41323 6.48268 6.50387 6.64733 6.66570 14.55569 49.85152 49.87524 49.88263 49.89157 49.91434 49.91853 49.93258 49.93852 66.82586 66.83255 66.84018 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.990122 -0.284772 -0.480807 -0.419571 -0.865736 0.514643 0.545410 0.300046 0.325755 -0.719605 0.285808 -0.660494 0.376435 0.432137 0.283553 -0.679293 0.317826 -0.570254 0.278797 -0.584104 0.363681 0.253446 -0.667880 0.347628 0.366247 -0.748565 0.399706 0.299840 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.990122 -0.284772 -0.480807 -0.419571 0.194317 -0.001660 -0.000506 -0.061420 0.034298 0.033023 0.045995 -0.049019 -0.00000 -1.02796060e+00 -3.33487169e-02 6.17328781e-01 8.85103548e+01 1.35358511e+00 8.49326121e+01 -1.90666168e-01 -9.73660609e-01 7.91021828e+01 -4.9158 -4.2550 -1.3904 -0.0009 -0.0008 -0.0004 32.2079 40.6088 47.0333 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2019 40.6046 47.0312 53.5772 59.2246 78.7812 83.3660 90.3222 100.6375 132.7211 147.6163 169.7944 175.7521 183.3225 185.7111 219.8660 244.5539 249.0546 256.8757 270.6000 276.8296 291.3637 309.9205 329.7888 331.2865 348.8020 359.7082 395.4762 399.0295 437.4378 477.6719 480.6228 493.5486 507.4888 516.7199 528.1657 535.6158 569.6685 628.8721 647.9935 694.3201 714.8113 722.8266 739.2954 799.3202 895.6579 931.9681 965.4039 994.9121 1018.7317 1036.3264 1150.9763 1207.6505 1294.6245 1635.2162 1642.5191 1646.4630 1663.0478 1696.1145 1698.9568 1718.5427 1739.1669 2689.9906 2897.1248 3177.1302 3287.8851 3344.2873 3596.7625 3599.5117 3652.3550 3660.7799 3697.2351 3773.3112 3793.3397 3872.5782 3880.9376 3882.4574 3889.7444 5.6184 8.2764 7.1990 6.7343 7.9441 4.3802 6.4933 6.3590 6.8425 7.0690 6.5001 5.1835 5.0941 5.0562 5.1733 5.3253 3.3167 3.2584 1.8863 1.2178 4.5155 4.8253 1.2701 3.5536 1.2619 1.1506 5.4227 2.0856 1.6584 1.1125 1.4434 1.1451 2.4694 6.7009 1.5796 2.2593 1.1040 1.1165 1.0691 1.0876 1.0836 1.0594 1.0833 10.0128 1.0826 1.0624 7.6883 2.4023 1.0572 1.0811 1.4758 3.0298 1.1284 1.3850 1.0779 1.0734 1.0756 1.0782 1.0754 1.0723 1.0701 1.0674 1.1045 1.0608 1.0678 1.0660 1.0645 1.0542 1.0605 1.0601 1.0585 1.0689 1.0707 1.0699 1.0665 1.0698 1.0671 1.0664 0.0034 0.0080 0.0094 0.0114 0.0164 0.0160 0.0266 0.0306 0.0408 0.0734 0.0835 0.0880 0.0927 0.1001 0.1051 0.1517 0.1169 0.1191 0.0733 0.0525 0.2039 0.2414 0.0719 0.2277 0.0816 0.0825 0.4134 0.1922 0.1556 0.1254 0.1940 0.1558 0.3544 1.0168 0.2485 0.3713 0.1866 0.2135 0.2491 0.2691 0.3078 0.3189 0.3335 3.2244 0.4075 0.5022 3.9344 1.3192 0.6166 0.6611 0.9338 2.3648 0.9696 1.3677 1.6981 1.7063 1.7180 1.7570 1.8227 1.8236 1.8621 1.9023 4.7090 5.2459 6.3505 6.7898 7.0149 8.0353 8.0954 8.3317 8.3574 8.6091 8.9819 9.0707 9.4236 9.4933 9.4766 9.5065 1.3675 0.1860 1.0169 1.7398 2.0963 7.9182 1.2422 0.8822 5.7710 0.1107 7.2827 9.5515 0.3684 29.8832 4.1172 11.0194 7.7987 19.0914 72.3746 49.6006 27.0077 6.4976 155.4043 31.6289 61.5251 6.8458 50.5268 78.8096 18.9112 13.4301 109.0628 7.2013 56.2782 16.8513 50.6116 44.1607 12.3055 76.2603 107.3633 142.8896 207.5322 8.4872 280.4831 9.4604 271.4686 149.9658 277.8935 96.2103 155.4623 242.4770 191.6626 349.4448 299.7627 123.9321 145.5324 47.5166 42.1929 73.6887 59.5394 52.1802 84.2769 66.8142 2384.0203 1349.8543 1133.2667 820.5654 1006.6565 395.9494 482.8522 156.8338 389.5346 546.3255 257.3463 299.0539 67.3584 117.6829 74.4667 80.6999 0.02 -0.04 0.03 -0.00 0.01 -0.03 -0.06 -0.06 0.08 0.07 -0.06 0.07 0.06 -0.03 0.01 0.12 -0.06 -0.04 0.04 0.08 -0.01 0.07 0.02 -0.08 0.02 0.06 -0.06 0.01 0.23 -0.07 0.05 0.37 0.05 0.19 -0.07 -0.10 0.10 -0.06 0.07 -0.00 0.14 -0.08 0.09 -0.11 -0.29 0.07 0.03 -0.12 0.06 0.04 -0.14 -0.06 0.08 -0.07 -0.07 0.12 -0.15 -0.08 -0.13 0.26 -0.08 -0.01 0.22 -0.14 -0.17 0.33 -0.03 -0.02 -0.06 0.03 -0.02 -0.07 -0.11 -0.01 -0.04 -0.18 0.02 0.01 -0.12 0.06 -0.03 -0.18 0.02 0.01 0.03 0.02 -0.09 0.04 -0.16 0.04 0.23 0.07 -0.22 -0.13 0.14 -0.12 -0.01 0.03 -0.08 0.04 -0.00 -0.07 -0.05 0.08 -0.11 -0.13 -0.05 0.11 0.06 -0.10 0.06 -0.05 0.18 -0.14 0.05 0.34 0.00 0.10 -0.01 0.01 0.05 0.02 0.11 -0.09 0.09 -0.07 0.05 0.01 -0.07 -0.13 -0.08 0.13 -0.12 -0.09 0.12 0.18 -0.11 0.10 0.19 -0.14 0.22 -0.03 0.04 0.21 -0.04 -0.03 0.19 0.01 0.10 0.08 -0.16 -0.03 0.08 -0.17 -0.05 0.11 -0.18 -0.05 0.05 -0.05 -0.09 0.05 0.05 -0.11 0.06 -0.04 -0.10 -0.05 0.03 -0.02 -0.08 0.06 0.13 -0.13 -0.04 0.00 0.02 0.10 -0.12 -0.17 -0.00 -0.11 -0.02 0.00 -0.10 0.04 -0.03 -0.11 -0.05 0.09 0.02 0.18 -0.00 -0.09 0.14 -0.06 -0.03 -0.07 -0.14 0.02 -0.03 -0.04 -0.09 0.18 -0.03 -0.07 0.19 -0.04 0.13 -0.04 -0.03 -0.03 0.23 0.09 0.03 0.27 0.09 0.04 0.36 -0.04 -0.13 0.05 -0.04 -0.11 0.04 0.01 -0.03 0.13 -0.02 0.01 0.02 0.01 -0.02 0.10 -0.03 0.26 -0.00 -0.01 0.21 0.05 -0.04 0.22 -0.06 -0.07 0.08 -0.19 -0.05 -0.00 -0.12 -0.07 0.06 -0.28 -0.03 0.05 0.00 0.03 0.21 -0.00 -0.11 0.02 0.03 0.06 -0.05 -0.07 -0.11 0.04 0.03 -0.01 -0.01 0.03 -0.15 0.09 -0.00 0.04 -0.09 -0.00 -0.08 -0.05 0.07 -0.18 0.12 -0.03 -0.09 0.23 0.06 0.17 -0.08 -0.09 0.21 -0.04 -0.12 -0.21 0.01 -0.01 0.18 -0.24 -0.16 0.03 -0.13 0.02 0.07 -0.15 0.02 -0.07 -0.04 0.10 -0.07 -0.05 0.09 0.19 0.02 -0.10 0.22 -0.01 -0.02 0.15 0.03 -0.12 -0.22 -0.11 0.01 -0.13 -0.11 -0.01 -0.12 -0.11 0.00 0.20 -0.03 0.10 0.11 -0.03 0.10 0.25 0.02 0.11 0.09 -0.07 -0.03 0.20 -0.05 0.12 0.11 -0.16 -0.15 0.11 -0.10 -0.06 -0.07 0.03 -0.01 -0.09 0.04 -0.01 -0.10 -0.01 -0.04 0.12 0.13 0.00 0.09 0.17 0.11 -0.12 -0.09 -0.04 -0.12 -0.13 -0.07 -0.09 0.03 -0.10 -0.09 -0.02 -0.15 -0.13 -0.01 0.03 -0.09 -0.02 -0.12 0.12 0.15 0.01 0.11 0.15 -0.08 -0.01 0.20 0.11 -0.04 0.21 -0.07 -0.11 -0.15 -0.12 -0.09 -0.09 -0.06 -0.14 -0.20 -0.03 -0.16 0.06 0.11 -0.09 0.09 0.05 -0.15 0.09 0.15 -0.07 0.13 0.17 -0.07 0.17 0.15 -0.03 0.18 0.17 -0.00 -0.05 -0.04 -0.01 -0.05 -0.06 -0.03 -0.06 -0.04 0.01 -0.06 -0.02 0.01 -0.04 -0.05 -0.01 -0.03 -0.02 0.01 0.01 -0.05 0.02 -0.00 -0.06 -0.02 0.04 0.00 0.07 0.27 -0.04 0.18 0.52 0.18 -0.17 0.04 0.24 -0.12 -0.01 0.11 0.04 0.12 -0.01 -0.09 0.22 0.50 0.02 0.01 -0.05 0.01 0.02 -0.06 -0.05 0.05 0.00 -0.06 0.04 -0.06 0.04 -0.04 -0.08 0.03 -0.10 -0.06 0.08 -0.03 -0.09 0.01 -0.05 0.03 0.04 -0.06 0.03 0.00 -0.06 0.03 0.09 -0.03 0.07 0.03 -0.00 0.05 0.12 0.02 0.11 0.04 -0.06 0.04 -0.03 -0.06 -0.06 0.04 0.04 0.15 0.02 -0.04 0.02 0.13 -0.13 0.05 0.04 -0.09 -0.00 0.08 -0.08 -0.00 -0.01 -0.18 -0.02 -0.02 0.02 0.12 -0.04 0.04 -0.11 -0.08 0.17 -0.01 -0.12 -0.04 -0.07 -0.12 -0.03 -0.05 -0.02 0.02 -0.17 -0.12 0.02 -0.04 -0.01 -0.19 -0.03 -0.01 -0.19 0.01 0.13 0.06 0.25 0.15 0.02 0.43 -0.07 0.16 -0.08 -0.06 0.16 -0.06 -0.07 0.17 -0.10 -0.02 -0.03 -0.19 -0.00 -0.01 -0.21 -0.06 0.02 -0.13 -0.06 0.22 0.03 -0.04 0.17 0.08 -0.07 0.20 0.00 0.02 -0.03 0.02 0.00 0.04 -0.05 0.03 0.08 0.15 0.00 -0.06 -0.10 0.05 -0.16 0.08 -0.02 -0.12 0.04 0.02 -0.12 0.04 0.00 0.14 0.02 0.16 0.04 -0.15 -0.01 0.07 0.03 0.05 0.31 0.24 -0.11 -0.13 -0.14 -0.11 -0.09 -0.09 -0.03 0.05 0.09 -0.12 -0.16 -0.19 0.01 0.18 0.01 -0.02 0.19 -0.03 0.19 0.01 -0.18 0.20 0.01 -0.08 -0.08 0.15 -0.09 -0.06 0.04 -0.01 -0.05 0.18 -0.14 -0.08 0.01 0.20 -0.05 -0.00 0.20 -0.06 -0.02 0.15 -0.02 -0.17 0.04 0.09 -0.13 -0.01 -0.04 -0.20 0.01 -0.04 0.00 -0.01 0.10 0.10 0.13 0.04 0.01 -0.09 -0.05 -0.05 -0.21 -0.21 -0.03 0.06 -0.15 -0.05 0.08 -0.14 -0.05 0.12 -0.06 -0.14 -0.13 -0.05 -0.00 0.00 0.09 0.14 0.29 0.09 0.19 0.33 -0.03 -0.13 -0.06 -0.03 -0.10 -0.03 0.10 0.08 0.22 -0.06 -0.30 -0.20 -0.05 -0.08 -0.04 -0.11 -0.04 0.06 0.02 0.01 0.05 0.03 -0.01 0.12 -0.05 -0.01 0.01 -0.05 0.04 -0.01 -0.08 0.00 -0.01 0.24 -0.01 -0.09 0.23 -0.02 -0.08 0.17 -0.00 -0.07 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.11 0.03 0.02 -0.09 -0.03 -0.02 -0.08 0.07 -0.06 -0.22 -0.16 -0.07 0.04 -0.10 0.08 -0.14 0.11 -0.10 -0.09 0.09 -0.10 -0.09 0.09 -0.04 -0.02 -0.08 0.05 0.14 0.09 -0.13 0.01 0.00 0.01 0.02 -0.15 -0.11 -0.01 0.07 -0.00 -0.02 0.07 0.02 0.00 0.01 0.01 -0.02 0.08 -0.00 -0.01 -0.01 0.05 -0.06 0.02 0.12 0.44 0.07 -0.01 0.49 -0.06 0.37 -0.05 -0.01 0.10 -0.06 -0.03 0.10 -0.06 0.04 -0.00 0.03 0.00 -0.01 0.05 0.01 -0.02 0.02 0.01 0.00 0.06 0.00 0.01 0.19 0.00 -0.01 0.06 -0.02 -0.08 -0.03 -0.07 -0.03 0.01 -0.13 0.06 -0.01 -0.12 -0.08 0.02 -0.10 0.04 -0.08 0.01 -0.04 -0.09 0.01 -0.07 -0.06 0.00 -0.03 0.19 0.05 -0.02 -0.03 -0.03 0.06 -0.02 0.01 0.03 -0.01 -0.02 0.01 -0.02 -0.00 -0.06 -0.03 0.12 0.09 -0.03 -0.00 0.04 -0.05 -0.02 -0.12 0.18 0.03 -0.01 0.20 0.02 0.01 -0.15 -0.03 -0.01 -0.18 -0.01 -0.17 -0.05 0.41 0.18 -0.08 0.19 0.17 0.01 0.56 -0.13 -0.01 -0.01 -0.02 0.07 -0.02 -0.04 0.04 -0.01 -0.03 0.15 -0.00 -0.05 0.08 -0.03 -0.02 0.13 -0.01 -0.02 0.03 0.02 0.01 0.01 0.04 -0.02 0.02 0.04 0.03 0.01 0.03 -0.00 0.06 -0.00 0.01 -0.01 0.05 -0.01 0.06 -0.02 -0.01 -0.06 -0.01 -0.06 -0.00 -0.05 0.10 -0.01 -0.00 0.02 -0.02 0.05 0.07 -0.15 0.01 -0.11 -0.27 -0.07 -0.03 0.00 0.03 0.03 -0.24 0.02 -0.26 -0.07 -0.02 -0.12 -0.06 -0.03 -0.23 -0.03 -0.05 0.09 -0.06 -0.08 -0.03 -0.15 -0.16 0.16 -0.18 -0.23 0.13 -0.09 -0.13 0.11 -0.03 0.13 0.01 -0.09 0.12 0.04 0.09 0.10 -0.04 0.32 -0.03 -0.05 0.21 -0.08 0.00 0.41 0.05 -0.08 -0.03 0.05 0.02 -0.06 -0.02 0.01 0.02 0.08 0.01 -0.08 0.08 -0.01 -0.03 -0.01 0.02 -0.04 0.01 0.03 -0.04 -0.01 0.02 0.20 0.11 0.14 0.04 0.07 -0.06 -0.06 0.01 -0.05 -0.04 0.10 0.03 -0.08 -0.05 -0.04 -0.11 -0.08 -0.03 -0.07 -0.07 -0.11 -0.11 -0.08 -0.10 0.20 0.09 0.24 0.21 0.09 0.48 0.01 0.06 -0.08 -0.00 0.06 -0.14 -0.05 -0.12 0.03 -0.04 -0.09 0.04 -0.06 -0.14 0.08 0.06 -0.20 -0.18 0.19 -0.19 -0.24 0.04 -0.16 -0.11 0.11 0.03 0.03 0.05 0.09 -0.02 0.13 0.07 0.11 -0.06 0.05 -0.02 -0.13 -0.05 -0.05 -0.01 0.07 -0.03 -0.09 0.08 0.02 -0.05 0.02 -0.02 -0.03 0.02 0.01 -0.03 -0.01 -0.00 0.33 0.05 -0.08 0.31 -0.11 0.24 0.00 0.01 0.10 -0.01 -0.04 0.07 -0.01 -0.08 0.02 0.02 -0.07 -0.02 0.01 0.04 0.13 0.02 -0.12 0.04 0.32 0.00 -0.15 0.35 -0.02 -0.44 0.08 -0.09 0.15 0.06 0.05 -0.05 0.05 -0.06 -0.04 0.04 0.02 -0.07 -0.00 -0.08 -0.00 -0.06 0.05 0.09 0.02 0.04 0.08 -0.08 0.04 0.08 -0.07 0.02 -0.06 0.00 -0.07 0.01 -0.10 -0.03 -0.17 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.01 -0.01 -0.02 0.04 0.01 0.02 0.06 0.01 -0.03 0.02 0.05 -0.03 0.12 -0.03 -0.02 -0.05 -0.05 0.03 -0.08 0.07 -0.09 0.08 -0.02 0.16 0.20 0.14 0.29 -0.02 0.00 -0.02 -0.05 -0.01 0.01 0.06 -0.13 0.24 -0.05 0.00 -0.06 -0.05 -0.07 0.06 -0.03 -0.07 0.07 -0.01 0.04 -0.10 0.00 -0.01 -0.02 0.02 -0.02 0.04 -0.02 0.03 -0.04 -0.00 -0.01 0.01 -0.17 -0.21 0.16 -0.08 -0.17 0.09 -0.17 -0.18 0.22 0.02 0.26 -0.21 -0.01 0.20 -0.14 0.10 0.32 -0.32 0.01 -0.00 0.01 0.04 0.05 0.03 -0.03 -0.04 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.11 0.23 -0.04 0.00 -0.09 0.30 0.01 -0.02 -0.07 0.12 0.19 0.11 0.03 0.03 0.01 0.01 0.01 0.04 -0.02 -0.13 -0.06 0.00 0.02 -0.05 -0.09 0.34 -0.07 -0.20 0.40 -0.09 0.01 -0.13 0.24 0.01 -0.14 0.25 0.00 0.01 -0.00 -0.03 -0.03 -0.06 0.04 0.04 -0.06 0.03 -0.21 -0.04 0.04 -0.14 -0.13 -0.02 -0.14 0.06 -0.02 -0.01 -0.13 0.01 -0.12 -0.03 0.00 -0.02 -0.27 -0.03 -0.06 -0.03 -0.05 -0.08 -0.03 0.01 0.02 0.07 -0.03 -0.08 -0.12 -0.01 -0.03 0.03 -0.05 -0.05 0.03 0.03 -0.09 0.05 0.01 -0.08 0.04 0.16 -0.02 0.07 -0.07 -0.06 0.07 0.01 0.51 0.54 0.13 0.26 0.00 0.10 0.21 0.02 -0.08 -0.07 0.10 0.08 0.23 -0.12 0.03 -0.01 0.01 -0.04 0.03 -0.08 0.02 -0.01 0.00 -0.01 0.07 -0.17 -0.04 -0.03 -0.02 -0.04 0.02 -0.04 -0.02 -0.11 0.16 0.00 0.02 -0.03 0.00 0.01 -0.02 0.07 0.01 -0.05 0.03 0.01 0.01 0.03 0.01 0.00 -0.02 -0.03 0.06 0.04 0.01 -0.05 -0.01 -0.00 -0.12 0.03 -0.03 -0.08 0.08 0.05 0.11 0.07 0.03 -0.04 -0.00 0.10 0.01 0.14 -0.12 -0.03 -0.04 0.06 0.06 -0.10 -0.02 -0.05 -0.07 -0.05 0.18 -0.08 0.42 0.57 -0.03 -0.07 0.00 -0.02 -0.05 -0.01 -0.05 -0.05 0.15 -0.02 -0.16 -0.04 -0.04 0.06 -0.01 -0.03 0.06 0.31 -0.00 -0.01 0.02 0.00 -0.06 0.10 0.04 0.01 0.00 0.06 0.00 0.04 0.01 0.05 -0.08 -0.06 0.04 -0.14 -0.00 0.05 -0.16 0.01 0.05 -0.13 -0.04 -0.07 0.07 -0.03 -0.05 0.05 -0.09 -0.11 0.14 -0.01 0.02 0.02 0.01 0.03 0.05 -0.02 -0.01 -0.03 -0.01 0.03 0.04 -0.03 0.02 -0.00 -0.07 0.05 0.03 0.01 -0.09 0.03 0.02 0.00 0.02 -0.01 0.01 -0.03 -0.02 -0.09 -0.15 0.19 0.69 0.50 -0.03 -0.04 0.02 -0.04 -0.04 0.04 -0.06 -0.12 -0.02 -0.08 -0.23 -0.19 0.01 -0.05 -0.02 0.06 -0.08 -0.05 0.00 0.01 -0.02 0.00 0.01 0.00 0.02 0.01 0.00 0.01 0.07 -0.02 -0.02 -0.00 0.02 0.08 0.02 0.07 0.00 0.02 0.10 0.11 0.01 0.05 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.06 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 0.01 0.04 0.06 -0.14 -0.33 -0.04 -0.23 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.00 0.01 -0.00 0.01 -0.01 0.02 0.01 0.02 0.05 0.00 0.03 0.00 -0.08 0.11 -0.02 0.69 -0.00 -0.02 -0.01 0.04 -0.16 0.34 -0.02 -0.01 -0.00 -0.03 -0.14 0.00 0.05 0.05 -0.13 -0.01 0.01 0.04 0.15 0.08 -0.10 -0.04 0.08 0.13 -0.01 0.01 0.02 -0.04 -0.02 0.04 0.14 0.13 -0.12 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 0.04 -0.04 0.03 0.01 -0.02 0.01 0.04 0.02 0.02 -0.15 0.27 0.01 0.01 -0.01 0.02 -0.01 0.02 0.05 0.09 -0.02 0.05 0.04 -0.03 0.12 0.01 0.01 0.02 0.03 -0.03 -0.07 0.02 -0.06 0.05 0.10 -0.10 0.01 -0.03 0.31 0.13 -0.01 0.27 0.26 -0.09 0.00 -0.04 -0.16 -0.32 -0.11 0.17 0.12 -0.25 -0.01 -0.00 0.01 -0.03 -0.07 0.10 -0.02 -0.07 -0.10 -0.00 -0.22 -0.20 -0.05 -0.23 -0.21 0.16 -0.07 -0.26 0.00 -0.02 0.02 0.00 -0.05 0.04 -0.01 0.02 0.05 -0.00 -0.05 -0.07 -0.00 0.04 -0.02 -0.05 0.07 -0.10 0.02 0.04 -0.00 0.01 0.01 -0.04 -0.12 0.08 -0.03 -0.00 -0.01 -0.00 0.02 0.06 0.06 -0.20 0.08 -0.19 -0.16 0.11 -0.25 -0.01 -0.00 0.02 -0.06 0.41 0.27 0.01 -0.01 -0.00 0.04 -0.02 0.18 -0.02 0.10 0.05 -0.00 0.06 0.16 0.31 -0.04 0.15 0.31 0.12 0.10 0.21 -0.07 0.20 -0.00 0.00 0.01 0.03 -0.02 0.03 0.00 -0.02 -0.03 -0.08 -0.09 -0.06 -0.03 -0.11 -0.06 -0.17 -0.18 -0.03 -0.01 0.01 -0.00 0.02 0.03 0.03 -0.02 -0.02 -0.02 -0.03 0.03 0.00 0.02 -0.02 0.00 0.10 -0.08 -0.03 0.04 0.01 0.01 0.02 0.04 0.03 0.03 -0.00 0.02 -0.00 -0.03 0.00 0.03 0.17 0.17 0.02 -0.05 -0.06 0.13 0.00 -0.16 -0.00 -0.03 0.02 0.25 0.49 0.69 0.01 -0.00 0.01 0.05 -0.03 -0.14 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.01 -0.02 -0.12 0.09 -0.00 0.06 -0.10 0.00 0.01 -0.02 -0.04 0.01 0.00 -0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.02 0.00 0.11 0.11 -0.07 -0.02 0.00 0.01 0.05 0.02 0.12 -0.09 -0.03 0.03 -0.08 0.02 -0.07 0.06 0.00 -0.04 0.04 0.02 -0.06 0.13 -0.01 0.01 0.06 0.18 0.01 -0.09 0.01 -0.03 0.23 -0.05 -0.00 0.30 0.06 0.09 0.01 -0.00 0.04 -0.01 -0.02 0.05 0.22 -0.08 0.07 -0.04 -0.11 -0.12 0.03 0.02 0.01 0.19 -0.07 0.11 0.01 0.01 0.01 0.01 -0.08 0.06 -0.01 0.00 -0.02 -0.01 0.25 -0.07 -0.18 -0.08 0.14 -0.21 0.05 -0.12 -0.19 0.02 -0.07 -0.01 -0.01 -0.21 0.03 -0.01 0.01 0.05 -0.01 0.00 -0.32 -0.32 0.32 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.02 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.03 0.03 -0.02 -0.03 -0.12 -0.05 0.06 -0.02 -0.00 -0.04 0.01 -0.01 -0.00 -0.04 -0.04 0.01 -0.04 -0.00 0.09 0.03 -0.05 -0.05 -0.00 0.02 0.12 0.09 0.26 -0.01 -0.01 -0.03 -0.12 0.06 0.41 0.00 0.03 0.03 -0.04 0.02 -0.17 -0.04 0.01 -0.02 -0.03 0.35 -0.08 -0.23 -0.16 0.30 0.01 -0.01 0.04 0.13 -0.00 -0.02 0.15 -0.02 0.02 0.05 0.01 -0.05 0.11 -0.05 -0.01 -0.35 -0.35 0.18 0.02 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.02 -0.01 0.06 0.33 -0.02 -0.34 0.06 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.06 -0.01 -0.00 0.01 0.04 0.03 -0.01 0.02 0.01 0.33 -0.17 -0.30 -0.00 -0.01 -0.02 0.05 -0.17 0.43 -0.01 -0.01 0.00 -0.03 0.08 -0.06 -0.06 -0.00 -0.01 0.04 -0.01 0.02 -0.13 -0.08 0.17 0.15 -0.10 -0.12 0.02 0.02 -0.02 -0.07 0.09 -0.07 -0.19 -0.13 0.33 0.02 0.02 0.03 -0.05 -0.16 0.02 0.04 0.18 0.14 0.17 -0.12 -0.04 -0.14 0.25 -0.11 -0.14 0.27 -0.12 -0.06 0.13 -0.05 -0.03 0.04 0.04 -0.11 0.02 -0.02 0.07 -0.03 -0.03 0.23 0.15 0.12 0.01 -0.14 0.03 0.20 0.03 -0.12 0.05 -0.09 0.05 0.22 -0.21 0.38 -0.04 0.02 0.01 -0.00 -0.00 -0.15 -0.02 -0.01 -0.01 0.02 -0.01 0.18 -0.08 -0.01 -0.03 -0.04 -0.08 0.09 -0.05 -0.05 0.06 -0.03 0.01 -0.04 -0.11 0.02 -0.03 -0.04 0.02 -0.03 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.21 0.17 -0.13 -0.03 -0.01 0.02 -0.04 0.06 -0.03 0.10 0.04 -0.04 0.02 -0.05 0.08 -0.11 -0.06 0.05 -0.04 -0.12 0.05 -0.13 -0.02 0.05 -0.03 -0.24 -0.02 0.02 -0.01 0.01 0.08 -0.01 -0.04 0.22 0.02 -0.02 0.01 0.02 -0.03 -0.04 0.00 0.05 0.05 -0.05 0.06 -0.02 0.21 0.03 0.02 0.01 -0.00 -0.23 0.15 0.00 -0.01 -0.02 -0.01 0.06 0.13 0.24 0.01 -0.02 0.02 -0.07 -0.22 -0.13 0.23 0.10 -0.21 -0.07 0.02 -0.01 0.06 -0.01 -0.02 0.14 -0.04 -0.11 0.01 0.01 -0.02 -0.24 0.12 -0.08 -0.15 -0.05 0.50 0.00 0.02 -0.01 0.03 -0.04 0.05 -0.07 -0.00 0.04 -0.00 0.03 -0.06 0.09 0.06 -0.06 0.10 0.07 -0.08 0.10 0.09 -0.08 -0.05 -0.34 -0.06 0.14 -0.01 0.07 -0.07 0.00 0.02 -0.06 -0.01 0.01 0.01 -0.04 0.01 -0.09 -0.08 0.12 -0.07 0.01 0.04 -0.08 0.07 -0.08 0.02 -0.00 -0.00 -0.33 0.19 -0.01 0.00 -0.02 -0.01 0.05 0.16 0.10 -0.00 -0.01 0.01 -0.08 -0.24 -0.11 0.18 0.16 -0.33 0.01 0.00 0.03 0.19 -0.02 -0.01 0.15 -0.03 -0.03 0.00 0.02 -0.02 -0.20 0.09 -0.06 -0.13 -0.04 0.40 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.02 0.00 0.02 -0.01 0.01 -0.04 0.02 0.02 0.02 -0.05 0.01 -0.03 -0.36 -0.13 -0.26 0.13 0.05 0.01 -0.01 -0.00 -0.08 0.03 0.02 -0.01 0.02 0.00 0.09 0.05 -0.12 0.03 0.08 -0.01 0.08 -0.16 0.06 0.05 0.00 0.02 -0.34 0.21 -0.27 -0.02 0.00 -0.03 0.04 -0.14 0.41 -0.00 0.01 -0.01 0.06 0.21 0.11 -0.20 -0.12 0.24 -0.01 0.01 0.00 0.20 -0.03 -0.03 -0.08 -0.00 -0.01 0.00 -0.03 0.00 0.02 0.03 -0.05 0.13 0.09 -0.08 -0.04 0.04 0.02 -0.07 -0.00 0.04 0.00 0.04 -0.06 0.06 -0.05 -0.02 0.04 0.00 0.03 0.14 -0.05 0.02 0.05 0.05 0.04 -0.01 -0.08 -0.02 -0.22 0.10 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.01 0.01 -0.15 -0.21 0.06 0.00 -0.01 -0.01 -0.12 0.25 -0.10 0.01 -0.00 0.02 -0.08 0.04 -0.16 -0.01 0.02 -0.01 -0.06 -0.31 -0.07 0.01 -0.02 0.00 0.01 0.03 0.00 -0.12 0.15 -0.34 0.00 -0.00 -0.01 0.04 0.05 -0.09 -0.06 0.07 0.11 0.00 0.03 0.02 0.34 -0.14 0.12 -0.27 -0.31 -0.27 -0.00 -0.02 -0.02 0.03 -0.00 0.01 -0.01 0.02 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.04 0.12 -0.10 -0.06 -0.03 0.06 -0.04 0.00 -0.02 0.05 -0.04 -0.06 -0.11 -0.02 0.00 0.01 0.11 -0.01 0.01 0.02 -0.04 -0.01 -0.19 0.00 0.38 -0.05 -0.09 0.06 -0.19 0.40 -0.14 0.01 0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.00 -0.01 0.04 0.09 0.18 0.00 0.02 -0.02 -0.10 0.14 -0.32 0.17 -0.19 0.39 0.00 -0.00 -0.01 -0.03 0.10 -0.13 0.01 0.10 0.14 0.00 -0.01 0.02 -0.02 -0.09 0.10 0.08 0.04 -0.15 0.08 -0.04 -0.04 0.12 -0.03 -0.09 0.00 -0.04 0.13 -0.06 0.10 0.03 -0.13 -0.00 -0.03 -0.08 -0.04 0.02 -0.22 0.01 -0.09 -0.00 -0.11 -0.06 -0.16 0.11 0.06 0.00 0.00 -0.00 0.31 -0.02 -0.02 0.01 0.02 -0.00 -0.01 -0.08 -0.08 -0.07 -0.14 0.16 0.00 0.02 -0.00 0.02 -0.01 0.02 -0.11 0.06 -0.16 -0.01 0.02 -0.01 -0.06 -0.25 -0.07 0.00 -0.02 0.02 0.02 -0.10 0.08 -0.04 0.17 -0.36 -0.01 0.00 -0.01 0.09 0.10 -0.17 0.06 0.10 0.12 -0.00 0.02 0.01 0.27 -0.11 0.09 -0.24 -0.27 -0.19 0.07 0.15 -0.10 0.03 -0.21 0.04 -0.25 0.07 -0.09 0.26 0.19 -0.03 -0.11 -0.19 0.17 -0.04 -0.25 0.42 -0.30 -0.22 0.07 -0.03 0.01 -0.01 0.17 -0.07 0.00 0.05 0.01 -0.02 0.19 -0.03 -0.05 -0.00 0.04 -0.02 -0.02 -0.07 -0.10 0.01 -0.05 0.06 -0.01 0.07 -0.02 -0.03 0.01 -0.01 -0.03 0.00 0.10 0.01 -0.01 0.01 0.04 0.19 -0.00 0.01 0.00 0.00 0.06 0.06 0.10 -0.11 -0.02 0.04 -0.02 0.00 -0.01 -0.06 -0.00 0.01 0.05 -0.02 -0.05 -0.00 -0.01 -0.01 -0.15 0.06 -0.06 0.13 0.15 0.11 0.02 0.02 0.06 -0.06 -0.00 -0.03 0.01 -0.08 -0.02 -0.00 0.01 -0.06 0.05 0.05 0.10 -0.02 0.09 0.05 -0.05 0.13 0.03 0.00 -0.01 0.08 0.08 -0.14 -0.18 -0.01 0.02 -0.01 0.42 -0.07 -0.08 -0.02 -0.00 -0.00 0.10 0.07 -0.10 -0.11 -0.32 0.13 0.09 -0.20 0.09 0.00 -0.00 0.02 -0.01 0.00 -0.12 -0.01 0.00 -0.01 0.06 0.25 0.17 -0.00 0.01 0.01 -0.03 -0.00 -0.04 0.03 -0.00 0.02 -0.00 -0.00 -0.01 -0.11 0.25 -0.29 0.19 0.21 0.28 0.00 -0.00 -0.01 -0.10 -0.13 0.12 -0.03 -0.04 -0.04 -0.06 -0.03 -0.08 0.05 0.02 0.08 -0.03 0.12 -0.02 -0.00 -0.05 0.08 0.04 -0.11 -0.12 -0.09 -0.04 -0.12 0.03 -0.07 -0.15 0.01 0.03 0.24 0.07 -0.15 -0.21 -0.04 0.03 0.02 0.08 -0.07 -0.05 -0.01 0.05 0.01 0.16 0.06 -0.26 -0.07 -0.15 0.03 0.14 -0.33 0.07 0.00 0.00 0.00 0.04 -0.02 -0.09 -0.01 0.00 -0.00 0.06 0.26 0.20 -0.00 -0.03 0.01 0.05 0.00 0.14 -0.14 0.07 -0.17 0.02 -0.02 0.00 -0.13 0.19 -0.21 0.11 0.16 0.24 0.01 0.01 -0.01 -0.05 -0.15 0.14 -0.11 -0.13 -0.05 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.01 -0.02 0.13 -0.06 -0.05 -0.06 0.16 -0.09 0.00 -0.00 -0.01 -0.02 0.12 0.17 -0.04 0.01 0.01 0.44 -0.08 -0.06 0.01 0.00 0.02 -0.10 -0.20 -0.03 -0.14 -0.23 0.23 -0.09 0.12 -0.10 0.00 -0.00 -0.01 0.00 0.00 0.09 0.01 0.00 0.01 -0.03 -0.15 -0.11 0.01 0.00 -0.02 0.13 0.15 0.25 -0.30 0.00 -0.02 0.00 0.01 -0.00 -0.05 -0.01 0.05 0.19 -0.04 -0.10 -0.02 -0.03 -0.01 -0.08 0.17 -0.18 0.23 0.24 0.08 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.00 0.01 0.03 -0.03 -0.01 -0.10 0.04 -0.03 -0.03 0.01 -0.06 0.00 -0.00 -0.09 -0.17 0.18 0.17 -0.02 0.01 0.00 0.22 -0.05 -0.05 -0.02 0.00 -0.01 0.14 0.31 0.06 -0.08 -0.11 0.13 0.11 -0.22 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.08 -0.38 -0.20 -0.01 0.01 0.01 -0.12 -0.26 -0.21 0.43 -0.08 0.20 -0.00 0.00 -0.00 0.03 0.00 -0.01 0.11 -0.01 -0.03 -0.02 0.01 0.01 0.14 0.09 -0.08 -0.04 -0.02 -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 -0.02 0.01 -0.00 -0.01 0.00 0.02 0.07 -0.09 0.07 0.01 0.05 0.07 -0.07 0.15 0.19 0.02 0.01 0.00 -0.27 0.04 0.03 0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.08 -0.04 -0.24 -0.01 0.05 -0.00 -0.01 -0.01 0.00 0.05 -0.04 -0.05 0.02 0.01 0.01 -0.05 -0.23 -0.14 0.00 0.00 0.00 0.00 0.04 -0.02 -0.06 0.00 -0.00 -0.01 -0.02 0.01 -0.03 0.31 -0.40 0.07 0.26 0.41 -0.00 -0.03 -0.03 -0.13 0.15 -0.17 0.07 0.11 0.30 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.03 0.03 -0.04 -0.00 0.19 -0.58 0.05 -0.08 -0.09 -0.01 -0.01 -0.01 0.09 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.15 0.19 -0.00 -0.01 -0.01 -0.04 -0.00 0.04 0.19 -0.13 -0.17 0.01 -0.00 0.01 -0.00 0.10 -0.11 0.00 0.00 -0.00 0.02 0.00 0.03 -0.03 -0.00 0.00 -0.02 0.01 -0.00 0.59 -0.01 -0.19 -0.13 0.06 0.08 0.01 -0.01 -0.01 -0.10 -0.02 0.02 0.01 0.01 0.08 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.08 -0.04 0.01 0.01 0.02 0.02 0.00 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.05 -0.03 0.04 0.00 -0.02 -0.02 -0.07 0.08 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 0.07 -0.01 0.03 -0.05 0.23 -0.44 0.67 0.18 -0.15 0.30 0.01 -0.00 0.00 -0.04 0.04 -0.04 -0.13 0.04 0.07 0.01 0.02 -0.02 0.09 0.04 -0.05 -0.18 -0.16 0.09 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.04 0.04 -0.04 0.00 -0.01 0.65 -0.18 -0.19 -0.39 0.00 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.22 0.18 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.15 0.01 0.02 0.03 -0.06 -0.21 -0.19 0.00 0.00 -0.00 0.01 -0.02 0.02 0.00 -0.01 0.03 -0.01 0.00 0.00 0.36 -0.06 -0.06 -0.04 -0.04 -0.05 -0.00 -0.00 -0.01 -0.10 0.00 0.00 0.04 0.06 0.11 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.01 0.00 -0.00 -0.06 0.08 -0.05 0.01 0.11 0.37 0.16 0.26 0.49 -0.01 -0.01 -0.01 0.13 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.17 0.21 0.01 -0.02 0.01 -0.02 -0.01 -0.03 0.10 -0.07 0.09 -0.02 -0.01 -0.04 0.06 0.13 0.25 -0.00 -0.01 0.01 -0.03 0.05 -0.09 0.00 0.01 -0.03 0.02 0.00 -0.01 0.20 -0.02 -0.05 -0.45 0.06 0.11 0.01 -0.00 0.01 0.09 0.07 -0.08 -0.07 -0.08 0.03 0.07 -0.09 -0.05 0.27 -0.11 -0.18 -0.19 0.25 -0.17 -0.23 -0.24 0.11 0.09 0.19 0.31 0.07 0.23 0.29 0.02 0.16 0.30 0.01 -0.00 0.05 -0.09 -0.11 -0.21 0.02 -0.01 -0.02 -0.01 0.02 0.00 0.00 -0.03 -0.00 -0.04 -0.10 -0.01 0.03 0.00 -0.07 -0.01 0.04 0.02 0.01 0.00 0.00 0.01 -0.00 -0.07 0.02 0.01 0.02 -0.04 -0.13 -0.18 -0.00 0.00 -0.00 -0.02 -0.04 -0.04 0.05 -0.01 0.02 -0.02 0.00 0.01 0.14 -0.02 -0.03 0.16 -0.03 -0.06 -0.01 0.00 -0.00 -0.04 0.00 0.00 0.04 0.06 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.05 -0.07 0.04 0.01 0.10 0.18 0.10 0.11 0.22 0.01 0.00 -0.01 -0.16 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.02 0.09 -0.01 -0.02 0.03 -0.02 -0.02 -0.00 -0.01 0.10 -0.07 -0.00 -0.01 -0.01 -0.02 0.04 0.12 0.15 -0.00 0.00 -0.01 0.04 -0.05 0.11 0.02 -0.02 0.03 -0.05 -0.01 0.02 0.34 -0.01 -0.12 0.73 -0.06 -0.14 -0.02 0.01 0.02 0.12 -0.03 0.03 0.02 -0.01 -0.24 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.42 0.21 -0.08 0.00 -0.21 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.04 -0.00 0.01 -0.00 0.06 -0.03 -0.03 0.01 -0.03 -0.02 0.04 0.51 0.52 -0.02 -0.07 -0.00 -0.03 0.15 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 0.01 0.01 -0.03 -0.02 0.11 0.08 0.21 -0.23 0.06 -0.19 0.00 0.00 0.00 0.04 -0.00 -0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.05 -0.05 0.01 0.01 0.02 0.35 -0.06 0.62 -0.01 -0.01 -0.05 -0.11 0.10 -0.13 -0.03 0.00 -0.04 -0.05 -0.12 -0.17 -0.03 -0.06 -0.48 -0.12 0.06 -0.09 -0.00 -0.02 0.17 0.02 -0.07 -0.09 -0.01 -0.00 0.04 -0.04 0.02 0.06 0.02 0.03 0.01 0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 0.02 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 -0.01 0.00 0.01 -0.03 -0.07 -0.15 -0.00 0.01 0.00 -0.02 -0.03 -0.04 -0.01 0.03 -0.08 -0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.08 0.09 -0.11 0.02 0.04 0.07 0.12 0.29 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.02 -0.07 -0.10 0.02 0.01 -0.01 -0.07 -0.09 0.13 0.48 -0.04 -0.62 -0.07 0.01 -0.00 0.05 -0.00 0.04 0.06 -0.01 0.02 0.01 0.10 -0.05 -0.05 0.02 0.01 -0.00 -0.07 -0.25 -0.15 -0.05 -0.16 -0.00 -0.01 0.10 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 0.05 -0.00 0.01 -0.00 -0.03 -0.05 -0.03 0.09 -0.05 0.14 -0.00 0.01 -0.00 0.08 -0.04 0.03 -0.06 -0.01 -0.02 0.00 0.00 -0.00 -0.10 -0.09 0.10 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.04 0.03 0.00 -0.16 0.05 -0.16 0.00 -0.03 -0.09 -0.03 0.10 0.12 0.01 -0.02 -0.02 -0.09 0.03 0.02 0.00 -0.00 -0.00 0.00 0.07 0.06 0.01 0.54 0.40 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.04 0.02 0.03 0.01 0.01 -0.01 -0.01 -0.11 -0.04 0.00 0.00 -0.01 0.04 -0.03 0.09 -0.05 -0.01 0.02 0.01 -0.03 -0.02 -0.35 0.06 0.00 0.17 0.06 0.10 0.01 0.01 -0.01 -0.31 -0.26 0.27 0.01 0.01 0.02 0.01 0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.00 0.05 -0.01 0.08 -0.12 0.02 -0.11 -0.00 -0.02 -0.09 0.03 -0.17 -0.21 0.00 -0.01 -0.01 -0.06 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.32 0.25 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.02 -0.01 0.02 0.02 0.16 0.07 -0.00 -0.00 0.00 -0.02 0.04 -0.06 0.04 0.02 -0.04 0.01 -0.02 0.00 -0.22 0.11 -0.09 0.11 0.03 0.06 -0.02 -0.02 0.02 0.48 0.41 -0.44 0.00 -0.00 -0.02 -0.01 0.18 0.00 0.03 -0.03 -0.02 0.01 -0.02 0.01 -0.02 -0.04 0.01 -0.02 -0.03 -0.00 0.47 -0.32 -0.20 -0.05 0.53 0.00 0.01 0.00 0.01 0.00 0.02 0.03 0.01 -0.02 0.01 -0.10 0.06 0.08 -0.03 0.01 -0.01 0.09 0.37 0.20 0.04 -0.08 -0.18 0.04 -0.18 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.03 0.00 -0.01 -0.00 0.04 0.03 0.08 -0.07 0.02 -0.06 -0.01 0.00 0.00 0.06 -0.01 -0.00 0.02 -0.01 -0.02 0.00 0.00 -0.00 -0.04 -0.04 0.04 0.00 -0.00 -0.01 0.31 -0.13 -0.18 -0.13 0.06 0.08 -0.02 0.02 -0.00 -0.03 -0.02 0.01 0.01 0.02 0.02 0.18 -0.07 0.22 -0.51 0.28 -0.45 0.01 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.16 0.07 0.08 -0.01 -0.00 -0.01 0.02 0.14 0.10 0.07 -0.20 -0.25 0.02 -0.07 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 -0.00 0.00 0.01 0.01 0.01 -0.04 0.02 -0.06 -0.00 0.01 0.01 0.07 -0.01 0.00 -0.03 -0.02 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.07 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.02 0.03 -0.03 0.53 -0.21 0.48 0.28 -0.34 0.20 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.11 -0.05 -0.05 -0.02 0.00 -0.02 0.03 0.27 0.19 -0.04 0.07 0.13 0.06 -0.13 0.05 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 0.02 0.04 0.02 -0.06 0.04 -0.09 0.00 -0.00 -0.00 -0.04 0.01 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.02 0.14 0.03 -0.09 -0.04 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 -0.08 -0.48 0.56 0.03 0.56 0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.14 -0.04 -0.04 -0.00 -0.00 0.01 0.02 -0.04 -0.07 -0.03 0.18 0.13 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.07 0.01 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 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 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.13 0.57 -0.01 -0.14 0.05 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.02 -0.02 0.02 0.02 -0.05 0.00 -0.45 0.24 -0.00 0.01 -0.01 0.01 0.00 0.11 -0.07 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.01 -0.02 0.07 -0.09 -0.03 -0.07 -0.09 0.03 -0.00 0.03 -0.36 0.23 -0.14 -0.11 -0.18 -0.28 -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 -0.01 0.00 -0.01 -0.02 -0.01 0.10 0.44 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.13 0.08 -0.11 -0.02 -0.05 0.03 -0.08 0.09 -0.08 0.01 -0.04 -0.00 -0.33 0.18 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.00 0.02 0.10 0.04 0.10 0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.06 0.06 0.02 0.05 0.05 -0.03 0.01 -0.03 0.46 -0.31 0.19 0.14 0.23 0.36 -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 0.08 -0.07 -0.05 -0.04 -0.13 -0.03 -0.02 -0.09 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 -0.04 0.04 0.51 0.34 -0.44 -0.03 -0.06 0.06 -0.30 0.34 -0.33 -0.00 0.01 -0.00 0.06 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.03 -0.01 0.04 0.02 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.15 0.10 -0.06 -0.04 -0.07 -0.11 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 0.02 0.10 -0.07 -0.23 -0.01 -0.17 -0.04 0.00 0.00 0.01 -0.03 0.01 -0.01 0.04 0.02 -0.03 -0.50 0.01 -0.01 0.00 0.01 -0.00 -0.08 -0.05 0.07 -0.21 -0.45 0.53 0.06 -0.08 0.06 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 0.01 0.00 -0.02 -0.08 -0.04 -0.08 -0.01 0.02 0.00 0.01 -0.02 0.04 -0.12 0.15 -0.01 0.09 0.13 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.01 -0.02 -0.02 -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 0.03 -0.02 -0.05 -0.02 -0.05 -0.02 0.01 0.08 -0.04 0.46 -0.17 -0.02 0.01 0.00 -0.01 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.03 -0.07 0.10 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.04 -0.01 -0.02 -0.41 0.21 0.02 0.01 0.00 -0.06 -0.20 -0.09 -0.21 -0.03 0.06 0.01 -0.00 0.04 -0.05 0.28 -0.33 -0.12 -0.26 -0.36 -0.00 0.00 -0.00 0.04 -0.05 0.04 0.01 0.02 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 0.01 0.02 -0.02 -0.08 -0.00 -0.05 -0.00 -0.02 -0.07 0.00 -0.09 0.05 0.02 0.01 0.00 -0.01 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.06 0.03 -0.04 -0.09 0.13 0.03 -0.04 0.03 -0.00 0.01 0.00 0.05 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.06 -0.05 -0.04 -0.03 -0.01 0.14 0.52 0.23 0.55 0.06 -0.12 0.01 -0.00 0.03 -0.05 0.22 -0.26 -0.11 -0.20 -0.28 0.00 -0.00 -0.00 -0.06 -0.04 0.04 0.02 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 -0.01 -0.06 0.04 0.11 0.05 0.12 0.03 0.02 0.10 -0.02 0.45 -0.19 -0.06 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.06 0.03 0.01 -0.02 0.04 -0.01 -0.03 -0.43 0.19 -0.02 -0.02 -0.00 0.08 0.27 0.13 0.29 0.03 -0.06 -0.01 0.00 -0.03 0.05 -0.21 0.25 0.09 0.19 0.27 0.01 -0.01 0.01 -0.16 0.12 -0.08 -0.03 -0.06 -0.10 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.04 -0.26 0.16 0.54 0.28 0.57 0.16 -0.01 -0.04 0.00 -0.07 0.03 0.01 0.02 0.00 -0.02 -0.21 0.01 0.00 0.00 -0.01 0.00 0.06 0.04 -0.04 -0.08 -0.16 0.23 -0.05 0.09 -0.04 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.05 -0.00 0.01 0.00 0.00 0.01 -0.02 0.05 -0.06 -0.04 -0.05 -0.07 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.14 -0.25 0.05 -0.61 0.01 0.71 0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.01 -0.04 -0.00 0.03 -0.00 -0.00 -0.00 0.03 -0.03 0.03 -0.18 0.02 -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 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 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 -0.02 -0.05 -0.01 0.45 0.81 -0.09 -0.19 0.00 0.25 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.08 0.08 -0.06 -0.04 0.01 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 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.02 -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 0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.11 -0.00 0.14 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.01 -0.01 0.04 -0.05 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.92 -0.18 0.25 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 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.04 0.04 0.01 -0.07 0.05 -0.00 -0.00 -0.00 0.01 0.04 0.04 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 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.07 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.09 -0.06 0.05 -0.06 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.01 -0.00 0.00 0.00 0.07 -0.01 -0.03 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 0.00 -0.07 0.05 -0.01 -0.04 -0.05 0.10 0.65 0.72 0.06 -0.06 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 0.07 0.12 -0.02 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 -0.04 0.03 -0.03 0.73 -0.48 0.43 0.04 -0.01 0.01 -0.08 -0.02 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 0.08 -0.01 -0.02 0.01 0.05 0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.03 -0.02 0.00 0.01 0.01 -0.01 -0.08 -0.09 -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 -0.01 0.00 0.01 -0.00 -0.01 0.65 -0.13 -0.01 -0.05 -0.14 0.09 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.09 -0.02 0.03 0.00 0.00 -0.00 -0.04 0.01 0.00 -0.07 -0.10 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.10 -0.01 -0.04 -0.00 0.01 0.01 0.01 -0.02 0.03 -0.07 -0.26 -0.18 -0.03 0.52 -0.33 0.00 -0.00 -0.00 0.00 0.05 0.05 -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 0.00 -0.00 -0.00 0.65 -0.13 -0.01 -0.05 -0.13 0.08 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.00 0.00 -0.04 0.01 0.00 -0.07 -0.10 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.17 0.02 0.07 0.01 -0.00 -0.00 -0.00 0.03 -0.03 0.01 0.07 0.03 0.03 -0.58 0.38 -0.00 0.00 0.00 -0.00 -0.02 -0.02 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 -0.20 -0.50 0.33 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 0.10 0.01 -0.03 -0.03 -0.00 0.01 0.52 -0.07 -0.22 -0.02 0.09 0.05 -0.01 -0.02 -0.02 0.11 0.39 0.29 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 0.02 -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 -0.00 0.13 -0.02 -0.00 0.17 0.42 -0.28 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 -0.03 0.01 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 0.02 -0.11 0.00 0.03 -0.04 -0.00 0.01 0.68 -0.09 -0.29 -0.03 0.15 0.09 0.00 0.02 -0.00 -0.04 -0.14 -0.11 0.01 -0.18 0.12 0.00 0.01 0.01 -0.00 -0.09 -0.09 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 -0.00 0.26 -0.04 -0.00 0.14 0.37 -0.24 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.15 0.01 0.04 0.01 0.00 -0.00 -0.11 0.01 0.04 0.00 -0.06 -0.03 -0.01 -0.05 -0.02 0.16 0.60 0.46 -0.01 0.20 -0.15 0.00 -0.00 -0.00 0.00 0.01 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 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.02 0.08 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.00 0.01 0.43 -0.06 -0.09 0.01 -0.05 -0.03 -0.16 0.00 0.06 -0.02 0.77 0.40 -0.00 -0.01 -0.00 0.01 0.04 0.03 -0.00 0.04 -0.03 -0.00 -0.00 -0.00 0.00 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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.06 -0.01 -0.00 0.03 0.14 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.00 0.02 0.85 -0.11 -0.16 -0.01 0.02 0.01 0.09 -0.00 -0.03 0.01 -0.40 -0.20 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -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 -0.00 -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 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.04 0.05 -0.00 -0.03 -0.03 -0.05 0.70 -0.69 0.12 -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 -0.05 -0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 -0.02 -0.04 -0.05 0.00 0.49 0.85 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -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 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 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 0.01 -0.01 -0.06 -0.01 0.02 0.03 -0.04 0.05 -0.00 -0.00 0.00 0.85 0.26 -0.44 0.00 0.00 -0.00 -0.03 -0.05 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 0.00 -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 -0.00 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 -0.00 -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 0.04 -0.05 0.01 -0.64 0.77 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 -0.00 0.02 0.00 -0.01 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 -0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 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 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 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 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 3064.92834 3736.28153 4304.57548 0.9946 0.10042 0.02625 -0.09884 0.99355 -0.05559 -0.03166 0.0527 0.99811 asymmetric 1 0.02826 0.02318 0.02012 0.58884 0.48303 0.41926 568165.8 46.33 58.42 67.67 77.09 85.21 113.35 119.95 129.95 144.79 190.96 212.39 244.30 252.87 263.76 267.20 316.34 351.86 358.33 369.59 389.33 398.30 419.21 445.91 474.49 476.65 501.85 517.54 569.00 574.11 629.38 687.26 691.51 710.11 730.16 743.44 759.91 770.63 819.63 904.81 932.32 998.97 1028.45 1039.99 1063.68 1150.04 1288.65 1340.89 1389.00 1431.46 1465.73 1491.04 1656.00 1737.54 1862.68 2352.71 2363.22 2368.89 2392.75 2440.33 2444.42 2472.60 2502.27 3870.30 4168.32 4571.18 4730.53 4811.68 5174.94 5178.89 5254.92 5267.05 5319.50 5428.95 5457.77 5571.78 5583.80 5585.99 5596.47 0.216403 0.239111 0.240055 0.165115 -936.295909 -936.273201 -936.272257 -936.347197 150.044 78.438 157.726 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.266 148.267 72.476 83.500 1 0.594 1.983 5.689 2 0.594 1.981 5.229 3 0.595 1.979 4.938 4 0.596 1.976 4.681 5 0.597 1.974 4.483 6 0.600 1.963 3.921 7 0.600 1.961 3.810 8 0.602 1.956 3.653 9 0.604 1.949 3.442 10 0.613 1.921 2.906 11 0.617 1.905 2.703 12 0.625 1.880 2.438 13 0.628 1.872 2.373 14 0.631 1.863 2.294 15 0.632 1.859 2.270 16 0.647 1.811 1.960 17 0.660 1.772 1.770 18 0.662 1.764 1.737 19 0.666 1.751 1.683 20 0.674 1.727 1.592 21 0.678 1.716 1.553 22 0.687 1.690 1.466 23 0.699 1.655 1.363 24 0.713 1.616 1.261 25 0.714 1.613 1.254 26 0.726 1.578 1.172 27 0.734 1.555 1.123 28 0.762 1.480 0.979 29 0.765 1.472 0.966 30 0.798 1.389 0.835 31 0.834 1.300 0.716 32 0.837 1.293 0.708 33 0.849 1.264 0.674 34 0.863 1.233 0.640 35 0.872 1.213 0.618 36 0.883 1.188 0.591 37 0.891 1.171 0.575 38 0.926 1.097 0.505 0.112884e-75 -75.947369 -174.875281 0.389925e+24 23.590981 54.320241 0.369963e-90 -90.431841 -208.227010 1 0.642870e+01 0.808123 1.860772 2 0.509532e+01 0.707172 1.628323 3 0.439667e+01 0.643124 1.480847 4 0.385702e+01 0.586252 1.349896 5 0.348708e+01 0.542462 1.249066 6 0.261461e+01 0.417406 0.961114 7 0.246904e+01 0.392528 0.903829 8 0.227622e+01 0.357215 0.822517 9 0.203902e+01 0.309422 0.712470 10 0.153498e+01 0.186104 0.428520 11 0.137456e+01 0.138163 0.318132 12 0.118696e+01 0.074436 0.171396 13 0.114446e+01 0.058602 0.134935 14 0.109435e+01 0.039155 0.090158 15 0.107936e+01 0.033166 0.076368 16 0.899705e+00 -0.045900 -0.105688 17 0.800112e+00 -0.096849 -0.223004 18 0.784000e+00 -0.105684 -0.243347 19 0.757286e+00 -0.120740 -0.278014 20 0.713977e+00 -0.146316 -0.336905 21 0.695668e+00 -0.157598 -0.362882 22 0.655849e+00 -0.183196 -0.421824 23 0.610161e+00 -0.214556 -0.494033 24 0.566636e+00 -0.246696 -0.568038 25 0.563555e+00 -0.249064 -0.573491 26 0.529362e+00 -0.276247 -0.636082 27 0.509652e+00 -0.292726 -0.674027 28 0.452175e+00 -0.344694 -0.793687 29 0.446991e+00 -0.349701 -0.805217 30 0.395994e+00 -0.402311 -0.926356 31 0.350826e+00 -0.454908 -1.047464 32 0.347792e+00 -0.458680 -1.056149 33 0.334904e+00 -0.475079 -1.093911 34 0.321696e+00 -0.492554 -1.134147 35 0.313320e+00 -0.504012 -1.160531 36 0.303317e+00 -0.518103 -1.192976 37 0.297024e+00 -0.527208 -1.213942 38 0.270255e+00 -0.568227 -1.308391 0.127794e+10 9.106509 20.968512 1 0.694811e+01 0.841867 1.938470 2 0.561979e+01 0.749720 1.726295 3 0.492501e+01 0.692407 1.594326 4 0.438930e+01 0.642395 1.479169 5 0.402275e+01 0.604523 1.391965 6 0.316199e+01 0.499960 1.151200 7 0.301916e+01 0.479886 1.104977 8 0.283049e+01 0.451862 1.040450 9 0.259943e+01 0.414878 0.955293 10 0.211437e+01 0.325180 0.748755 11 0.196267e+01 0.292848 0.674307 12 0.178797e+01 0.252361 0.581083 13 0.174892e+01 0.242769 0.558997 14 0.170316e+01 0.231256 0.532486 15 0.168954e+01 0.227770 0.524459 16 0.152931e+01 0.184494 0.424814 17 0.144349e+01 0.159415 0.367066 18 0.142987e+01 0.155296 0.357583 19 0.140746e+01 0.148436 0.341786 20 0.137164e+01 0.137241 0.316010 21 0.135671e+01 0.132488 0.305064 22 0.132470e+01 0.122119 0.281190 23 0.128886e+01 0.110205 0.253756 24 0.125570e+01 0.098885 0.227690 25 0.125339e+01 0.098086 0.225850 26 0.122817e+01 0.089257 0.205521 27 0.121396e+01 0.084206 0.193891 28 0.117414e+01 0.069719 0.160534 29 0.117067e+01 0.068435 0.157578 30 0.113782e+01 0.056073 0.129112 31 0.111080e+01 0.045637 0.105082 32 0.110906e+01 0.044957 0.103517 33 0.110180e+01 0.042102 0.096943 34 0.109455e+01 0.039235 0.090342 35 0.109006e+01 0.037450 0.086232 36 0.108481e+01 0.035353 0.081404 37 0.108157e+01 0.034054 0.078413 38 0.106836e+01 0.028719 0.066128 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.251328e+07 6.400241 14.737099 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6128 -0.0848 1.5691 3.0489 -67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023 4.1096 3.3492 -7.4588 8.9523 2.7338 -6.8023 4.6533 -17.0894 25.3817 -49.8340 28.6428 -6.3790 12.7228 -23.5405 6.0587 -8.6102 -1370.3685 -1056.4496 -756.6977 106.4059 11.2729 27.8085 10.1043 -9.5801 -62.2043 -282.9759 -489.2866 -336.1368 -39.9499 11.4935 -5.2868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.512312 2.829E-9 1.386E-5 0.2164029 0.2391111 -936.273201 -936.2722568 -936.3471974 -1.1720015,0.8792926,0.2927088,-4.4205769,1.3318937,8.6440902 C01 [X(B1F3H16O8)] -0.4022256 -1.1246392 -0.1109555 1.9383024 0.10092 -0.0463528 0.1556411 1.8999049 -0.0372943 -0.0457003 -0.0399088 1.938306 -0.7034843 -0.3091292 0.073257 -0.3476543 -0.8696281 0.0945157 0.0830843 0.1009993 -0.4989806 -1.1733587 0.0729246 -0.127109 0.1011862 -0.5106812 -0.0041313 -0.1438908 -0.0183575 -0.6177854 -0.5667581 0.0321053 0.0581171 0.0315998 -0.9380658 -0.3586284 0.0562648 -0.3419056 -0.7459039 -0.6367739 0.0585703 0.1398633 0.0503689 -1.2135376 0.0395106 0.1515146 0.0308284 -1.2144795 0.5500808 -0.2990433 -0.3313479 -0.2728514 0.5832116 0.4462671 -0.2925914 0.434963 0.7372521 0.3081681 0.1850859 -0.0216937 0.1607318 1.3171895 -0.2692486 -0.0053922 -0.2585769 0.2999575 0.3523201 0.1734496 0.148441 0.144336 0.5172391 0.1562596 0.1222541 0.152992 0.4103812 0.4104779 -0.1498521 0.0113405 -0.1877359 0.429369 0.0223241 0.0025399 0.0199391 0.3259316 -0.7860923 -0.216925 -0.1797866 -0.2204025 -0.8738448 0.0461994 -0.1911909 0.1240342 -0.7874199 0.2782914 -0.0094904 -0.0033025 0.0283696 0.2084875 -0.0105712 0.0162534 -0.0521157 0.3499989 -0.8703251 0.0136818 -0.0278401 0.0255505 -0.538642 -0.1817007 0.0051734 -0.2355318 -0.9372735 0.693074 0.126947 0.3102272 0.12038 0.2509586 0.0758085 0.2887535 0.0954758 0.551534 0.7643628 0.1994085 0.3817499 0.1851107 0.2784848 0.1295482 0.3753554 0.1128413 0.5897944 0.2785406 0.0577491 0.0217053 0.0099038 0.2226652 -0.0138362 0.0046653 0.0191469 0.3543701 -0.6230159 -0.0303218 -0.0634177 0.0085566 -0.7547033 -0.0198407 -0.0469781 -0.0031259 -0.7224818 0.2311411 0.0313839 0.0675056 -0.0054389 0.3197782 0.0001915 0.0300855 -0.0129765 0.3021214 -0.6356812 0.0359067 0.1039726 0.0391341 -0.663853 0.0490471 0.0922328 0.047805 -0.8497275 0.3151118 0.0106713 0.0775766 0.0507826 0.328995 0.0198631 0.1011193 0.0150812 0.3861409 -0.8664639 -0.0773167 -0.1581394 -0.0780139 -0.6680003 -0.0748298 -0.1457255 -0.0497406 -0.6604438 0.3764826 0.1306906 0.0666451 0.1226494 0.4991461 0.1387276 0.021411 0.0936798 0.3204791 0.4397296 -0.0522033 -0.0731073 -0.0327172 0.2910671 -0.0185716 -0.0694235 0.0086388 0.303977 -0.9214104 -0.0381492 -0.080665 -0.0358043 -0.7072472 -0.0702547 -0.066173 -0.0826638 -0.7439116 0.3331905 0.0593449 -0.1777563 0.0424685 0.3192962 -0.0154757 -0.1357272 -0.0332936 0.495943 0.5357781 -0.1921853 0.0018899 -0.1822767 0.4595755 -0.0222022 -0.0399013 0.000478 0.2437235 -0.6892949 0.0251361 0.1576098 -0.0048966 -0.8271154 0.0083735 0.2245505 0.0019536 -0.8067439 0.4291846 0.0729376 -0.3104151 0.0849547 0.329154 -0.1377164 -0.3103997 -0.1238033 0.7100976 0.2384222 -0.0122967 -0.0189676 0.0060673 0.3107965 0.0076657 -0.082164 -0.0068563 0.2651435 84.8423165|1.3339174|84.5823121|0.2017443|4.763017|83.1205211 -0.000017623 -0.000016556 -0.000051265 0.000002955 0.000006646 -0.000003496 0.000012437 -0.000000615 0.000001527 0.000009754 -0.000003262 0.000008653 0.000019543 -0.000009405 0.000050895 -0.000025904 0.000007374 0.000006542 -0.000005397 -0.000000695 -0.000013000 0.000006718 0.000027667 0.000007258 0.000012640 -0.000016044 -0.000002281 0.000006768 0.000023704 -0.000000368 -0.000001805 -0.000008024 -0.000001218 0.000032823 0.000005467 -0.000007587 -0.000018621 -0.000007021 -0.000009770 -0.000014090 -0.000018779 -0.000004700 -0.000010954 -0.000002036 0.000006559 -0.000013187 -0.000003061 0.000002409 -0.000001437 -0.000001473 -0.000004601 -0.000022086 0.000000274 -0.000014647 0.000006515 -0.000001077 0.000012212 0.000005585 0.000010723 -0.000002955 0.000018314 -0.000003055 0.000006348 0.000000674 0.000003173 0.000002817 0.000018585 -0.000001104 0.000009857 -0.000003837 0.000000423 -0.000004066 -0.000008339 0.000015235 0.000003008 -0.000019865 -0.000014828 0.000022376 0.000010605 0.000013803 -0.000010150 -0.000000775 -0.000007452 -0.000010355 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF78 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 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.1442076495 28 28 28 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) -0.0293755903 0.000000 1.364187 0.000000 1.431099 2.297329 0.000000 1.411672 2.320709 2.305878 0.000000 1.509222 2.346776 2.392743 2.333194 0.000000 2.168481 2.762394 2.640321 3.255845 1.014800 0.000000 2.177664 3.244912 2.889783 2.488880 1.024503 1.661317 0.000000 2.874003 3.932493 3.007317 1.763354 3.653982 4.490135 3.427069 0.000000 3.901108 4.930059 3.058358 3.513006 4.772370 5.253740 4.658523 2.326888 0.000000 3.518179 4.691245 3.998407 3.412848 2.526741 2.968762 1.505124 3.717709 4.917306 0.000000 4.116205 5.203410 4.780010 3.786021 3.147055 3.686283 2.159437 4.051825 5.534798 0.961040 0.000000 3.531499 3.959229 3.533352 4.720058 2.561163 1.556320 2.979675 5.788100 6.101935 3.917456 4.696684 0.000000 3.633756 4.217830 3.244218 4.798469 2.922793 2.041060 3.249648 5.626621 5.574011 4.060605 4.942968 0.989918 0.000000 3.752303 5.051665 3.942484 3.501590 3.073031 3.518143 2.119188 3.334796 4.255341 0.998332 1.585780 4.384234 4.306595 0.000000 4.032749 4.162411 4.039580 5.328288 3.216503 2.216840 3.795703 6.520887 6.789808 4.829671 5.569373 0.961704 1.575266 5.330787 0.000000 3.722633 4.828681 3.586342 2.725450 4.423513 5.186082 4.082909 0.976787 1.910611 4.103332 4.432399 6.365054 6.088448 3.502272 7.141463 0.000000 4.421151 5.408872 4.415873 3.249094 5.174181 6.003903 4.827572 1.557192 2.592258 4.785555 4.963509 7.252458 7.019010 4.214159 8.017970 0.962227 0.000000 3.991504 4.945433 2.857133 3.942080 4.847143 5.154698 4.847817 3.094487 0.973425 5.227807 5.959234 5.793005 5.155687 4.604038 6.414959 2.828625 3.557484 0.000000 3.218331 4.061293 2.003176 3.384990 4.198075 4.479478 4.374504 2.970364 1.519227 5.017594 5.782385 5.157856 4.584689 4.559581 5.708730 3.018841 3.794674 0.967919 0.000000 3.837644 4.600821 2.836344 4.832835 3.679086 3.136294 3.900248 5.207850 4.481674 4.543366 5.502208 2.664160 1.713815 4.411035 3.147996 5.457943 6.413048 3.868008 3.433691 0.000000 4.172913 5.135130 3.127964 4.932480 4.009958 3.623759 4.000712 4.989206 4.067898 4.345262 5.298469 3.320568 2.401208 4.018748 3.947522 5.078519 6.034701 3.482197 3.285938 0.973993 0.000000 3.066762 3.801049 1.929933 4.074144 3.231883 2.868591 3.586193 4.512844 3.852833 4.430708 5.368513 2.831214 2.068835 4.303831 3.300975 4.836994 5.769275 3.263820 2.661897 0.968099 1.526983 0.000000 4.444469 5.807874 4.192283 4.039007 4.221651 4.644810 3.446274 3.154219 3.340748 2.632057 3.105700 5.383402 5.028087 1.638417 6.319436 2.856130 3.563776 3.741237 4.033782 4.548810 3.885011 4.432498 0.000000 4.174949 5.506938 3.934101 3.546624 4.263098 4.831880 3.598149 2.348689 2.643215 3.046663 3.455507 5.751870 5.408258 2.145919 6.650733 1.912458 2.602510 3.241038 3.570249 4.829208 4.230701 4.524933 0.972494 0.000000 4.528139 5.873683 3.984692 4.367860 4.358121 4.609546 3.716848 3.551840 3.125774 3.125523 3.781310 5.124076 4.608368 2.205136 6.031286 3.230258 4.037201 3.286372 3.633871 3.880908 3.107471 3.862387 0.976158 1.551839 0.000000 4.838913 6.022563 3.798209 5.078987 4.884315 4.856454 4.578596 4.448162 3.096813 4.464426 5.297518 4.973344 4.174798 3.743565 5.728602 4.163923 5.037370 2.684549 3.052098 2.861041 1.943352 2.985495 2.828684 3.100414 1.876266 0.000000 4.490295 5.620630 3.346163 4.645771 4.839691 4.930802 4.646708 3.905309 2.223312 4.724746 5.540212 5.239287 4.468644 4.008605 5.949636 3.592654 4.443798 1.710920 2.187665 3.062523 2.327607 2.884896 3.030344 2.983222 2.223612 0.991950 0.000000 5.783561 6.941235 4.687343 6.008228 5.832862 5.758578 5.513406 5.263507 3.684518 5.303950 6.105248 5.740116 4.886655 4.540430 6.456403 4.866795 5.675581 3.218738 3.729189 3.484522 2.547248 3.728841 3.473195 3.771985 2.512324 0.962379 1.570342 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,-1.1391,-.5207;2.4038,-1.5891,-1.2288;.5846,-.1875,-1.2886;.4511,-2.1689,-.1168;1.8047,-.4773,.7492;2.2612,.4243,.6571;1.1476,-.4418,1.5344;-1.3119,-2.1902,-.0901;-2.4334,-.6599,-1.4373;.2052,-.2451,2.6914;.1981,-.8626,3.4277;2.7138,1.912,.5937;1.9669,2.3766,.1396;-.7409,-.0734,2.4227;3.5288,2.1721,.1544;-2.2683,-1.992,-.0776;-2.7281,-2.8371,-.0616;-2.1776,.1291,-1.9467;-1.2343,-.0135,-2.1097;.5689,2.6105,-.8237;-.335,2.6878,-.469;.5733,1.7421,-1.2516;-2.2349,.1653,1.7939;-2.4327,-.5828,1.2048;-2.2808,.9614,1.2308;-2.1887,2.1693,-.2019;-2.2829,1.4988,-.9268;-2.875,2.8297,-.3402; 0.5888363 0.4830314 0.4192611 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= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512312028214 -936.512312028 1 9.336483927659e+02 -4.121230014234e+03 1.300954477380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT131.600S Fri May 5 11:34:44 2023 -24.66311 -24.66214 -24.64123 -19.17635 -19.16760 -19.15081 -19.14900 -19.14723 -19.13908 -19.13133 -19.13117 -6.87808 -1.21487 -1.17468 -1.16509 -1.07770 -1.05737 -1.04420 -1.04128 -1.03512 -1.02559 -1.01837 -1.01450 -0.60997 -0.60071 -0.58160 -0.56737 -0.56396 -0.56342 -0.55809 -0.54501 -0.54368 -0.52987 -0.51769 -0.50726 -0.46247 -0.45165 -0.43949 -0.43600 -0.42933 -0.42340 -0.41338 -0.41123 -0.40740 -0.39873 -0.39186 -0.38418 -0.37935 -0.37069 -0.36049 -0.35096 -0.34621 -0.34558 -0.33595 -0.32969 -0.32760 -0.02117 0.00280 0.01352 0.02148 0.04223 0.05115 0.07131 0.07717 0.08351 0.08637 0.09849 0.10957 0.11651 0.12271 0.12926 0.13293 0.14542 0.15015 0.15282 0.15841 0.16174 0.16506 0.17331 0.17916 0.19147 0.19218 0.20210 0.20328 0.21338 0.21545 0.22017 0.22927 0.22953 0.23390 0.23789 0.24138 0.24764 0.25228 0.25731 0.25888 0.26551 0.27466 0.27975 0.28281 0.28594 0.28896 0.29791 0.30829 0.31443 0.32307 0.33021 0.34273 0.34573 0.35479 0.36576 0.37143 0.38121 0.38942 0.41333 0.41902 0.42375 0.43370 0.45200 0.46684 0.46799 0.49276 0.50165 0.50725 0.51579 0.52082 0.52647 0.53216 0.53563 0.54522 0.55280 0.56482 0.57665 0.58289 0.60321 0.60437 0.61896 0.62314 0.62632 0.65995 0.66839 0.67233 0.69414 0.76292 0.91645 0.92569 0.93446 0.93854 0.95192 0.95841 0.96949 0.98627 0.99230 1.00294 1.00843 1.01839 1.02584 1.03077 1.03881 1.05356 1.05697 1.06402 1.07039 1.08082 1.09713 1.10204 1.10580 1.12528 1.14196 1.16340 1.23051 1.23845 1.24942 1.25264 1.26972 1.27305 1.28539 1.29471 1.30391 1.31633 1.33640 1.34335 1.35188 1.36671 1.36940 1.37501 1.38483 1.39321 1.41429 1.41566 1.42508 1.43237 1.44156 1.44902 1.45644 1.46955 1.47641 1.49673 1.50239 1.51006 1.52063 1.53363 1.54006 1.56269 1.57103 1.59616 1.60000 1.60400 1.62508 1.64289 1.65828 1.69847 1.70976 1.72905 1.75033 1.76689 1.77735 1.80120 1.82931 1.85015 1.86590 1.96207 2.00158 2.00686 2.00968 2.01895 2.02525 2.05230 2.08034 2.11142 2.15270 2.20643 2.22595 2.23265 2.24782 2.27130 2.28485 2.29513 2.33524 2.34034 2.34815 2.37329 2.39005 2.42578 2.48008 2.50371 2.51036 2.51910 2.57221 2.61890 2.63191 2.65614 2.68079 2.69175 2.73776 2.75472 2.75561 2.79816 2.83351 2.87219 3.04454 3.05863 3.08667 3.09952 3.10836 3.11720 3.12059 3.12392 3.12515 3.14586 3.15545 3.16661 3.20374 3.21300 3.24827 3.27075 3.28487 3.28976 3.29999 3.31074 3.33562 3.34442 3.36123 3.45514 3.64461 3.65449 3.67399 3.69060 3.70599 3.72629 3.74259 3.78005 3.78145 3.79182 3.80445 3.80687 3.82434 3.82829 3.84894 3.88022 3.88295 3.88542 3.90089 3.90663 3.91838 3.92519 3.93805 3.95496 3.97631 4.07926 4.23722 4.25562 4.38892 4.65446 4.66037 4.95119 4.97180 4.98082 4.99023 4.99851 5.03063 5.03778 5.06539 5.31116 5.36024 5.37016 5.39801 5.41503 5.43285 5.48540 5.54554 5.61553 5.62879 5.63443 5.64575 5.66998 5.67534 5.72205 5.78512 6.31915 6.34039 6.37258 6.40413 6.41323 6.48267 6.50387 6.64733 6.66570 14.55569 49.85152 49.87524 49.88263 49.89157 49.91434 49.91853 49.93258 49.93852 66.82586 66.83255 66.84018 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.990122 -0.284773 -0.480808 -0.419571 -0.865736 0.514643 0.545410 0.300047 0.325755 -0.719606 0.285808 -0.660494 0.376435 0.432137 0.283553 -0.679294 0.317827 -0.570254 0.278797 -0.584103 0.363681 0.253446 -0.667879 0.347628 0.366247 -0.748566 0.399706 0.299841 -0.00000 -2.6128 -0.0848 1.5691 3.0489 -67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023 4.1096 3.3493 -7.4588 8.9523 2.7338 -6.8023 4.6533 -17.0894 25.3817 -49.8340 28.6428 -6.3790 12.7227 -23.5405 6.0587 -8.6102 -1370.3682 -1056.4492 -756.6975 106.4059 11.2729 27.8085 10.1042 -9.5801 -62.2043 -282.9758 -489.2865 -336.1367 -39.9499 11.4936 -5.2868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.512312 RMSD=4.010e-09 Dipole=-0.402225,-1.1246404,-0.110956 Quadrupole=-1.1719987,0.8792919,0.2927068,-4.4205823,1.3318938,8.6440933 PG=C01 [X(B1F3H16O8)] 0 1.4517004908 0.9533764101 -0.370053579 0 2.2359104219 2.051321415 -0.5713945206 0 0.0891496833 1.2431632977 -0.6979622387 0 1.8601670533 -0.1728975991 -1.116699912 0 1.52863695 0.5410264012 1.0797047231 0 1.0603173591 1.136466612 1.7549424967 0 1.3264194493 -0.4389364142 1.2996738975 0 0.8797572865 -1.3648862289 -1.9695637872 0 -1.2976822117 -0.7705257298 -2.5351628036 0 0.9302800453 -1.8292245765 1.7186870388 0 1.5962837975 -2.5093890949 1.8506437902 0 0.1388349895 1.8573805883 2.7812393378 0 -0.7651039791 1.8004494567 2.3817510534 0 0.1890613799 -2.2229167908 1.178068205 0 0.2877672953 2.7728235402 3.0355205077 0 0.1834756288 -1.9570055409 -2.3140902101 0 0.5864949806 -2.4866685646 -3.0090094816 0 -1.8984409383 -0.0421976114 -2.2981318149 0 -1.2912719626 0.6615119441 -2.0279360977 0 -1.9889059001 1.612879952 1.1967248651 0 -2.4737281144 0.7836661194 1.0354386191 0 -1.4163013019 1.6978297777 0.420759117 0 -1.0080282009 -2.7087193708 0.1704065167 0 -0.6856206692 -2.6136395229 -0.7421489239 0 -1.7997296022 -2.1406951881 0.2290810796 0 -3.0559652041 -0.7637338575 0.0140811699 0 -2.7697718393 -0.4845669643 -0.8937320398 0 -3.9981227328 -0.9536874236 -0.0352133368 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF78 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 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.1442076495 28 28 28 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) -0.0293755903 0.000000 1.364187 0.000000 1.431099 2.297329 0.000000 1.411672 2.320709 2.305878 0.000000 1.509222 2.346776 2.392743 2.333194 0.000000 2.168481 2.762394 2.640321 3.255845 1.014800 0.000000 2.177664 3.244912 2.889783 2.488880 1.024503 1.661317 0.000000 2.874003 3.932493 3.007317 1.763354 3.653982 4.490135 3.427069 0.000000 3.901108 4.930059 3.058358 3.513006 4.772370 5.253740 4.658523 2.326888 0.000000 3.518179 4.691245 3.998407 3.412848 2.526741 2.968762 1.505124 3.717709 4.917306 0.000000 4.116205 5.203410 4.780010 3.786021 3.147055 3.686283 2.159437 4.051825 5.534798 0.961040 0.000000 3.531499 3.959229 3.533352 4.720058 2.561163 1.556320 2.979675 5.788100 6.101935 3.917456 4.696684 0.000000 3.633756 4.217830 3.244218 4.798469 2.922793 2.041060 3.249648 5.626621 5.574011 4.060605 4.942968 0.989918 0.000000 3.752303 5.051665 3.942484 3.501590 3.073031 3.518143 2.119188 3.334796 4.255341 0.998332 1.585780 4.384234 4.306595 0.000000 4.032749 4.162411 4.039580 5.328288 3.216503 2.216840 3.795703 6.520887 6.789808 4.829671 5.569373 0.961704 1.575266 5.330787 0.000000 3.722633 4.828681 3.586342 2.725450 4.423513 5.186082 4.082909 0.976787 1.910611 4.103332 4.432399 6.365054 6.088448 3.502272 7.141463 0.000000 4.421151 5.408872 4.415873 3.249094 5.174181 6.003903 4.827572 1.557192 2.592258 4.785555 4.963509 7.252458 7.019010 4.214159 8.017970 0.962227 0.000000 3.991504 4.945433 2.857133 3.942080 4.847143 5.154698 4.847817 3.094487 0.973425 5.227807 5.959234 5.793005 5.155687 4.604038 6.414959 2.828625 3.557484 0.000000 3.218331 4.061293 2.003176 3.384990 4.198075 4.479478 4.374504 2.970364 1.519227 5.017594 5.782385 5.157856 4.584689 4.559581 5.708730 3.018841 3.794674 0.967919 0.000000 3.837644 4.600821 2.836344 4.832835 3.679086 3.136294 3.900248 5.207850 4.481674 4.543366 5.502208 2.664160 1.713815 4.411035 3.147996 5.457943 6.413048 3.868008 3.433691 0.000000 4.172913 5.135130 3.127964 4.932480 4.009958 3.623759 4.000712 4.989206 4.067898 4.345262 5.298469 3.320568 2.401208 4.018748 3.947522 5.078519 6.034701 3.482197 3.285938 0.973993 0.000000 3.066762 3.801049 1.929933 4.074144 3.231883 2.868591 3.586193 4.512844 3.852833 4.430708 5.368513 2.831214 2.068835 4.303831 3.300975 4.836994 5.769275 3.263820 2.661897 0.968099 1.526983 0.000000 4.444469 5.807874 4.192283 4.039007 4.221651 4.644810 3.446274 3.154219 3.340748 2.632057 3.105700 5.383402 5.028087 1.638417 6.319436 2.856130 3.563776 3.741237 4.033782 4.548810 3.885011 4.432498 0.000000 4.174949 5.506938 3.934101 3.546624 4.263098 4.831880 3.598149 2.348689 2.643215 3.046663 3.455507 5.751870 5.408258 2.145919 6.650733 1.912458 2.602510 3.241038 3.570249 4.829208 4.230701 4.524933 0.972494 0.000000 4.528139 5.873683 3.984692 4.367860 4.358121 4.609546 3.716848 3.551840 3.125774 3.125523 3.781310 5.124076 4.608368 2.205136 6.031286 3.230258 4.037201 3.286372 3.633871 3.880908 3.107471 3.862387 0.976158 1.551839 0.000000 4.838913 6.022563 3.798209 5.078987 4.884315 4.856454 4.578596 4.448162 3.096813 4.464426 5.297518 4.973344 4.174798 3.743565 5.728602 4.163923 5.037370 2.684549 3.052098 2.861041 1.943352 2.985495 2.828684 3.100414 1.876266 0.000000 4.490295 5.620630 3.346163 4.645771 4.839691 4.930802 4.646708 3.905309 2.223312 4.724746 5.540212 5.239287 4.468644 4.008605 5.949636 3.592654 4.443798 1.710920 2.187665 3.062523 2.327607 2.884896 3.030344 2.983222 2.223612 0.991950 0.000000 5.783561 6.941235 4.687343 6.008228 5.832862 5.758578 5.513406 5.263507 3.684518 5.303950 6.105248 5.740116 4.886655 4.540430 6.456403 4.866795 5.675581 3.218738 3.729189 3.484522 2.547248 3.728841 3.473195 3.771985 2.512324 0.962379 1.570342 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,-1.1391,-.5207;2.4038,-1.5891,-1.2288;.5846,-.1875,-1.2886;.4511,-2.1689,-.1168;1.8047,-.4773,.7492;2.2612,.4243,.6571;1.1476,-.4418,1.5344;-1.3119,-2.1902,-.0901;-2.4334,-.6599,-1.4373;.2052,-.2451,2.6914;.1981,-.8626,3.4277;2.7138,1.912,.5937;1.9669,2.3766,.1396;-.7409,-.0734,2.4227;3.5288,2.1721,.1544;-2.2683,-1.992,-.0776;-2.7281,-2.8371,-.0616;-2.1776,.1291,-1.9467;-1.2343,-.0135,-2.1097;.5689,2.6105,-.8237;-.335,2.6878,-.469;.5733,1.7421,-1.2516;-2.2349,.1653,1.7939;-2.4327,-.5828,1.2048;-2.2808,.9614,1.2308;-2.1887,2.1693,-.2019;-2.2829,1.4988,-.9268;-2.875,2.8297,-.3402; 0.5888363 0.4830314 0.4192611 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= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512312028215 -936.512312028 1 9.336483927659e+02 -4.121230014234e+03 1.300954477380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.5435 164.36 0.0154 0.000 55 57 -0.48135 56 57 0.49443 -936.235093273 2 Singlet-A 7.6107 162.91 0.0275 0.000 55 57 0.49771 56 57 0.45100 56 58 0.17695 3 Singlet-A 7.7190 160.62 0.0478 0.000 54 57 0.68717 54 59 -0.11667 4 Singlet-A 7.9937 155.10 0.0386 0.000 52 57 0.60687 52 60 0.10130 53 57 -0.23315 53 59 0.15147 5 Singlet-A 8.0155 154.68 0.0387 0.000 51 57 0.19274 52 57 0.19223 52 59 0.13022 53 57 0.58689 53 58 0.11075 6 Singlet-A 8.1702 151.75 0.0899 0.000 50 57 0.38866 50 58 -0.13316 51 57 0.41666 51 58 0.16595 52 58 -0.13265 53 58 -0.15890 55 58 0.11155 56 58 0.13651 7 Singlet-A 8.1786 151.60 0.0276 0.000 50 57 0.50677 50 58 -0.18191 51 57 -0.33885 51 58 -0.12072 56 58 -0.17120 8 Singlet-A 8.2816 149.71 0.0221 0.000 51 57 -0.21456 55 58 0.13973 56 57 -0.18393 56 58 0.59640 9 Singlet-A 8.4173 147.30 0.0021 0.000 55 58 0.64330 55 59 -0.11097 55 60 0.13308 56 58 -0.16007 10 Singlet-A 8.5315 145.32 0.0203 0.000 54 58 0.20355 55 59 0.49033 55 60 0.10263 56 59 -0.38119 11 Singlet-A 8.5566 144.90 0.0076 0.000 54 58 0.60789 54 59 -0.21250 54 60 0.10698 56 59 0.21593 12 Singlet-A 8.5875 144.38 0.0009 0.000 51 57 -0.16412 54 58 -0.11544 55 59 0.39956 56 59 0.42615 56 60 -0.22569 13 Singlet-A 8.6382 143.53 0.0109 0.000 49 57 -0.18043 51 57 0.23375 51 58 -0.24602 51 60 0.11028 52 57 -0.10395 52 58 0.23686 53 57 -0.17686 53 58 0.38227 56 59 0.17296 14 Singlet-A 8.7453 141.77 0.0190 0.000 49 57 -0.11704 52 57 0.14413 52 58 -0.26431 52 59 0.28998 52 60 -0.15150 53 57 -0.12642 53 58 0.18612 53 59 -0.22918 53 60 0.15868 54 58 0.10253 54 59 0.18223 56 59 -0.15922 56 60 -0.16137 15 Singlet-A 8.7695 141.38 0.0070 0.000 49 57 0.53228 51 59 0.10609 51 60 0.11796 52 58 0.10773 52 59 0.13900 53 57 -0.10005 53 59 0.16598 54 59 0.13703 55 59 -0.15711 55 60 0.13094 16 Singlet-A 8.8164 140.63 0.0106 0.000 49 57 -0.31948 51 59 0.11990 52 58 0.13581 52 60 0.13531 53 58 -0.13164 53 59 0.21844 54 59 0.23676 55 58 -0.11164 55 60 0.32116 56 60 -0.22747 17 Singlet-A 8.8327 140.37 0.0169 0.000 54 57 0.11668 54 58 0.18671 54 59 0.52604 55 60 -0.13140 56 60 0.31523 18 Singlet-A 8.8694 139.79 0.0005 0.000 54 59 -0.12298 55 60 0.47273 56 58 0.11835 56 59 0.16448 56 60 0.40974 19 Singlet-A 8.8915 139.44 0.0242 0.000 49 57 -0.14377 51 57 -0.14797 51 58 0.31855 51 59 0.23507 52 59 0.22589 52 60 0.12360 53 58 0.16023 53 59 0.19827 53 60 0.15733 55 60 -0.20502 56 60 0.23606 20 Singlet-A 8.9516 138.51 0.0043 0.000 51 58 0.17686 52 58 0.50925 52 59 0.16777 52 60 -0.11220 53 58 -0.20338 53 59 -0.25132 54 60 -0.12182 PT10006.200S Fri May 5 11:55:37 2023 -24.66311 -24.66214 -24.64123 -19.17635 -19.16760 -19.15081 -19.14900 -19.14723 -19.13908 -19.13133 -19.13117 -6.87808 -1.21487 -1.17468 -1.16509 -1.07770 -1.05737 -1.04420 -1.04128 -1.03512 -1.02559 -1.01837 -1.01450 -0.60997 -0.60071 -0.58160 -0.56737 -0.56396 -0.56342 -0.55809 -0.54501 -0.54368 -0.52987 -0.51769 -0.50726 -0.46247 -0.45165 -0.43949 -0.43600 -0.42933 -0.42340 -0.41338 -0.41123 -0.40740 -0.39873 -0.39186 -0.38418 -0.37935 -0.37069 -0.36049 -0.35096 -0.34621 -0.34558 -0.33595 -0.32969 -0.32760 -0.02117 0.00280 0.01352 0.02148 0.04223 0.05115 0.07131 0.07717 0.08351 0.08637 0.09849 0.10957 0.11651 0.12271 0.12926 0.13293 0.14542 0.15015 0.15282 0.15841 0.16174 0.16506 0.17331 0.17916 0.19147 0.19218 0.20210 0.20328 0.21338 0.21545 0.22017 0.22927 0.22953 0.23390 0.23789 0.24138 0.24764 0.25228 0.25731 0.25888 0.26551 0.27466 0.27975 0.28281 0.28594 0.28896 0.29791 0.30829 0.31443 0.32307 0.33021 0.34273 0.34573 0.35479 0.36576 0.37143 0.38121 0.38942 0.41333 0.41902 0.42375 0.43370 0.45200 0.46684 0.46799 0.49276 0.50165 0.50725 0.51579 0.52082 0.52647 0.53216 0.53563 0.54522 0.55280 0.56482 0.57665 0.58289 0.60321 0.60437 0.61896 0.62314 0.62632 0.65995 0.66839 0.67233 0.69414 0.76292 0.91645 0.92569 0.93446 0.93854 0.95192 0.95841 0.96949 0.98627 0.99230 1.00294 1.00843 1.01839 1.02584 1.03077 1.03881 1.05356 1.05697 1.06402 1.07039 1.08082 1.09713 1.10204 1.10580 1.12528 1.14196 1.16340 1.23051 1.23845 1.24942 1.25264 1.26972 1.27305 1.28539 1.29471 1.30391 1.31633 1.33640 1.34335 1.35188 1.36671 1.36940 1.37501 1.38483 1.39321 1.41429 1.41566 1.42508 1.43237 1.44156 1.44902 1.45644 1.46955 1.47641 1.49673 1.50239 1.51006 1.52063 1.53363 1.54006 1.56269 1.57103 1.59616 1.60000 1.60400 1.62508 1.64289 1.65828 1.69847 1.70976 1.72905 1.75033 1.76689 1.77735 1.80120 1.82931 1.85015 1.86590 1.96207 2.00158 2.00686 2.00968 2.01895 2.02525 2.05230 2.08034 2.11142 2.15270 2.20643 2.22595 2.23265 2.24782 2.27130 2.28485 2.29513 2.33524 2.34034 2.34815 2.37329 2.39005 2.42578 2.48008 2.50371 2.51036 2.51910 2.57221 2.61890 2.63191 2.65614 2.68079 2.69175 2.73776 2.75472 2.75561 2.79816 2.83351 2.87219 3.04454 3.05863 3.08667 3.09952 3.10836 3.11720 3.12059 3.12392 3.12515 3.14586 3.15545 3.16661 3.20374 3.21300 3.24827 3.27075 3.28487 3.28976 3.29999 3.31074 3.33562 3.34442 3.36123 3.45514 3.64461 3.65449 3.67399 3.69060 3.70599 3.72629 3.74259 3.78005 3.78145 3.79182 3.80445 3.80687 3.82434 3.82829 3.84894 3.88022 3.88295 3.88542 3.90089 3.90663 3.91838 3.92519 3.93805 3.95496 3.97631 4.07926 4.23722 4.25562 4.38892 4.65446 4.66037 4.95119 4.97180 4.98082 4.99023 4.99851 5.03063 5.03778 5.06539 5.31116 5.36024 5.37016 5.39801 5.41503 5.43285 5.48540 5.54554 5.61553 5.62879 5.63443 5.64575 5.66998 5.67534 5.72205 5.78512 6.31915 6.34039 6.37258 6.40413 6.41323 6.48267 6.50387 6.64733 6.66570 14.55569 49.85152 49.87524 49.88263 49.89157 49.91434 49.91853 49.93258 49.93852 66.82586 66.83255 66.84018 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.990122 -0.284773 -0.480808 -0.419571 -0.865736 0.514643 0.545410 0.300047 0.325755 -0.719606 0.285808 -0.660494 0.376435 0.432137 0.283553 -0.679294 0.317827 -0.570254 0.278797 -0.584103 0.363681 0.253446 -0.667879 0.347628 0.366247 -0.748566 0.399706 0.299841 -0.00000 -2.6128 -0.0848 1.5691 3.0489 -67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023 4.1096 3.3493 -7.4588 8.9523 2.7338 -6.8023 4.6533 -17.0894 25.3817 -49.8340 28.6428 -6.3790 12.7227 -23.5405 6.0587 -8.6102 -1370.3682 -1056.4492 -756.6975 106.4059 11.2729 27.8085 10.1042 -9.5801 -62.2043 -282.9758 -489.2865 -336.1367 -39.9499 11.4936 -5.2868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.512312 RMSD=4.010e-09 PG=C01 [X(B1F3H16O8)] 0 1.4517004908 0.9533764101 -0.370053579 0 2.2359104219 2.051321415 -0.5713945206 0 0.0891496833 1.2431632977 -0.6979622387 0 1.8601670533 -0.1728975991 -1.116699912 0 1.52863695 0.5410264012 1.0797047231 0 1.0603173591 1.136466612 1.7549424967 0 1.3264194493 -0.4389364142 1.2996738975 0 0.8797572865 -1.3648862289 -1.9695637872 0 -1.2976822117 -0.7705257298 -2.5351628036 0 0.9302800453 -1.8292245765 1.7186870388 0 1.5962837975 -2.5093890949 1.8506437902 0 0.1388349895 1.8573805883 2.7812393378 0 -0.7651039791 1.8004494567 2.3817510534 0 0.1890613799 -2.2229167908 1.178068205 0 0.2877672953 2.7728235402 3.0355205077 0 0.1834756288 -1.9570055409 -2.3140902101 0 0.5864949806 -2.4866685646 -3.0090094816 0 -1.8984409383 -0.0421976114 -2.2981318149 0 -1.2912719626 0.6615119441 -2.0279360977 0 -1.9889059001 1.612879952 1.1967248651 0 -2.4737281144 0.7836661194 1.0354386191 0 -1.4163013019 1.6978297777 0.420759117 0 -1.0080282009 -2.7087193708 0.1704065167 0 -0.6856206692 -2.6136395229 -0.7421489239 0 -1.7997296022 -2.1406951881 0.2290810796 0 -3.0559652041 -0.7637338575 0.0140811699 0 -2.7697718393 -0.4845669643 -0.8937320398 0 -3.9981227328 -0.9536874236 -0.0352133368 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4517,.9534,-.3701;2.2359,2.0513,-.5714;.0891,1.2432,-.698;1.8602,-.1729,-1.1167;1.5286,.541,1.0797;1.0603,1.1365,1.7549;1.3264,-.4389,1.2997;.8798,-1.3649,-1.9696;-1.2977,-.7705,-2.5352;.9303,-1.8292,1.7187;1.5963,-2.5094,1.8506;.1388,1.8574,2.7812;-.7651,1.8004,2.3818;.1891,-2.2229,1.1781;.2878,2.7728,3.0355;.1835,-1.957,-2.3141;.5865,-2.4867,-3.009;-1.8984,-.0422,-2.2981;-1.2913,.6615,-2.0279;-1.9889,1.6129,1.1967;-2.4737,.7837,1.0354;-1.4163,1.6978,.4208;-1.008,-2.7087,.1704;-.6856,-2.6136,-.7421;-1.7997,-2.1407,.2291;-3.056,-.7637,.0141;-2.7698,-.4846,-.8937;-3.9981,-.9537,-.0352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF78 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 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 950.1442076495 28 28 28 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) -0.0293755903 0.000000 1.364187 0.000000 1.431099 2.297329 0.000000 1.411672 2.320709 2.305878 0.000000 1.509222 2.346776 2.392743 2.333194 0.000000 2.168481 2.762394 2.640321 3.255845 1.014800 0.000000 2.177664 3.244912 2.889783 2.488880 1.024503 1.661317 0.000000 2.874003 3.932493 3.007317 1.763354 3.653982 4.490135 3.427069 0.000000 3.901108 4.930059 3.058358 3.513006 4.772370 5.253740 4.658523 2.326888 0.000000 3.518179 4.691245 3.998407 3.412848 2.526741 2.968762 1.505124 3.717709 4.917306 0.000000 4.116205 5.203410 4.780010 3.786021 3.147055 3.686283 2.159437 4.051825 5.534798 0.961040 0.000000 3.531499 3.959229 3.533352 4.720058 2.561163 1.556320 2.979675 5.788100 6.101935 3.917456 4.696684 0.000000 3.633756 4.217830 3.244218 4.798469 2.922793 2.041060 3.249648 5.626621 5.574011 4.060605 4.942968 0.989918 0.000000 3.752303 5.051665 3.942484 3.501590 3.073031 3.518143 2.119188 3.334796 4.255341 0.998332 1.585780 4.384234 4.306595 0.000000 4.032749 4.162411 4.039580 5.328288 3.216503 2.216840 3.795703 6.520887 6.789808 4.829671 5.569373 0.961704 1.575266 5.330787 0.000000 3.722633 4.828681 3.586342 2.725450 4.423513 5.186082 4.082909 0.976787 1.910611 4.103332 4.432399 6.365054 6.088448 3.502272 7.141463 0.000000 4.421151 5.408872 4.415873 3.249094 5.174181 6.003903 4.827572 1.557192 2.592258 4.785555 4.963509 7.252458 7.019010 4.214159 8.017970 0.962227 0.000000 3.991504 4.945433 2.857133 3.942080 4.847143 5.154698 4.847817 3.094487 0.973425 5.227807 5.959234 5.793005 5.155687 4.604038 6.414959 2.828625 3.557484 0.000000 3.218331 4.061293 2.003176 3.384990 4.198075 4.479478 4.374504 2.970364 1.519227 5.017594 5.782385 5.157856 4.584689 4.559581 5.708730 3.018841 3.794674 0.967919 0.000000 3.837644 4.600821 2.836344 4.832835 3.679086 3.136294 3.900248 5.207850 4.481674 4.543366 5.502208 2.664160 1.713815 4.411035 3.147996 5.457943 6.413048 3.868008 3.433691 0.000000 4.172913 5.135130 3.127964 4.932480 4.009958 3.623759 4.000712 4.989206 4.067898 4.345262 5.298469 3.320568 2.401208 4.018748 3.947522 5.078519 6.034701 3.482197 3.285938 0.973993 0.000000 3.066762 3.801049 1.929933 4.074144 3.231883 2.868591 3.586193 4.512844 3.852833 4.430708 5.368513 2.831214 2.068835 4.303831 3.300975 4.836994 5.769275 3.263820 2.661897 0.968099 1.526983 0.000000 4.444469 5.807874 4.192283 4.039007 4.221651 4.644810 3.446274 3.154219 3.340748 2.632057 3.105700 5.383402 5.028087 1.638417 6.319436 2.856130 3.563776 3.741237 4.033782 4.548810 3.885011 4.432498 0.000000 4.174949 5.506938 3.934101 3.546624 4.263098 4.831880 3.598149 2.348689 2.643215 3.046663 3.455507 5.751870 5.408258 2.145919 6.650733 1.912458 2.602510 3.241038 3.570249 4.829208 4.230701 4.524933 0.972494 0.000000 4.528139 5.873683 3.984692 4.367860 4.358121 4.609546 3.716848 3.551840 3.125774 3.125523 3.781310 5.124076 4.608368 2.205136 6.031286 3.230258 4.037201 3.286372 3.633871 3.880908 3.107471 3.862387 0.976158 1.551839 0.000000 4.838913 6.022563 3.798209 5.078987 4.884315 4.856454 4.578596 4.448162 3.096813 4.464426 5.297518 4.973344 4.174798 3.743565 5.728602 4.163923 5.037370 2.684549 3.052098 2.861041 1.943352 2.985495 2.828684 3.100414 1.876266 0.000000 4.490295 5.620630 3.346163 4.645771 4.839691 4.930802 4.646708 3.905309 2.223312 4.724746 5.540212 5.239287 4.468644 4.008605 5.949636 3.592654 4.443798 1.710920 2.187665 3.062523 2.327607 2.884896 3.030344 2.983222 2.223612 0.991950 0.000000 5.783561 6.941235 4.687343 6.008228 5.832862 5.758578 5.513406 5.263507 3.684518 5.303950 6.105248 5.740116 4.886655 4.540430 6.456403 4.866795 5.675581 3.218738 3.729189 3.484522 2.547248 3.728841 3.473195 3.771985 2.512324 0.962379 1.570342 0.000000 BF3H16O8 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,-1.1391,-.5207;2.4038,-1.5891,-1.2288;.5846,-.1875,-1.2886;.4511,-2.1689,-.1168;1.8047,-.4773,.7492;2.2612,.4243,.6571;1.1476,-.4418,1.5344;-1.3119,-2.1902,-.0901;-2.4334,-.6599,-1.4373;.2052,-.2451,2.6914;.1981,-.8626,3.4277;2.7138,1.912,.5937;1.9669,2.3766,.1396;-.7409,-.0734,2.4227;3.5288,2.1721,.1544;-2.2683,-1.992,-.0776;-2.7281,-2.8371,-.0616;-2.1776,.1291,-1.9467;-1.2343,-.0135,-2.1097;.5689,2.6105,-.8237;-.335,2.6878,-.469;.5733,1.7421,-1.2516;-2.2349,.1653,1.7939;-2.4327,-.5828,1.2048;-2.2808,.9614,1.2308;-2.1887,2.1693,-.2019;-2.2829,1.4988,-.9268;-2.875,2.8297,-.3402; 0.5888363 0.4830314 0.4192611 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= 612 RedAO= T EigKep= 4.42D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 674 674 674 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518826738790 -936.559375307258 -0.040548568468 -936.559579903204 -0.000204595946 -936.559848571475 -0.000268668271 -936.559865605698 -0.000017034224 -936.559866846097 -0.000001240399 -936.559866926449 -0.000000080352 -936.559866939284 -0.000000012835 -936.559866939334 -0.000000000050 -936.559866939455 -0.000000000121 -936.559866939 10 9.335076064006e+02 -4.121466766479e+03 1.301284461080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT4584.100S Fri May 5 12:05:11 2023 -24.65969 -24.65808 -24.63865 -19.17322 -19.16463 -19.14879 -19.14828 -19.14616 -19.13749 -19.13041 -19.13031 -6.86612 -1.20947 -1.16991 -1.16061 -1.07428 -1.05361 -1.04123 -1.03923 -1.03275 -1.02265 -1.01608 -1.01212 -0.60526 -0.59715 -0.57760 -0.56476 -0.56126 -0.56109 -0.55419 -0.54267 -0.54087 -0.52663 -0.51324 -0.50328 -0.46065 -0.44980 -0.43754 -0.43411 -0.42693 -0.42138 -0.41195 -0.40946 -0.40583 -0.39739 -0.39052 -0.38307 -0.37744 -0.36944 -0.35832 -0.35056 -0.34547 -0.34458 -0.33488 -0.32935 -0.32719 -0.02024 0.00277 0.01307 0.02098 0.04204 0.05030 0.07054 0.07590 0.08259 0.08584 0.09725 0.10863 0.11604 0.12247 0.12877 0.13159 0.14325 0.14839 0.15162 0.15592 0.15981 0.16422 0.17128 0.17689 0.18562 0.18924 0.19588 0.19899 0.20804 0.21293 0.21714 0.22426 0.22672 0.22989 0.23378 0.23669 0.23795 0.24649 0.25166 0.25634 0.26202 0.27043 0.27223 0.27479 0.27914 0.28377 0.28794 0.29784 0.30512 0.31538 0.32459 0.33225 0.33414 0.34299 0.34772 0.35923 0.36909 0.37559 0.39229 0.39893 0.40670 0.41259 0.41866 0.43985 0.44579 0.45660 0.46541 0.47213 0.47531 0.48359 0.49289 0.49892 0.49958 0.50330 0.51319 0.51944 0.52450 0.52845 0.53741 0.54806 0.55840 0.57131 0.57208 0.58951 0.59315 0.60034 0.60405 0.61188 0.61878 0.63766 0.64951 0.65259 0.66354 0.67254 0.67701 0.69421 0.69508 0.70291 0.71847 0.74176 0.74997 0.75851 0.76443 0.78682 0.79402 0.79826 0.81524 0.82543 0.82945 0.83469 0.84670 0.84775 0.85524 0.86850 0.87329 0.88659 0.89483 0.90596 0.91007 0.92677 0.92783 0.93102 0.94649 0.94851 0.95036 0.95499 0.96684 0.97824 0.99100 1.00100 1.00990 1.01098 1.01864 1.02544 1.03214 1.04126 1.04409 1.04656 1.05862 1.06542 1.07018 1.08677 1.09296 1.10231 1.10649 1.11171 1.11469 1.12786 1.13242 1.14059 1.15121 1.15875 1.16333 1.17250 1.17890 1.18480 1.19358 1.19983 1.22426 1.23229 1.23272 1.24980 1.25314 1.26113 1.26775 1.27807 1.27885 1.29275 1.29937 1.31366 1.32032 1.32987 1.33891 1.34491 1.34921 1.35663 1.36428 1.38191 1.38435 1.38678 1.40333 1.40861 1.41910 1.42595 1.42896 1.43383 1.44602 1.45040 1.46287 1.47364 1.49291 1.50138 1.50320 1.51422 1.52417 1.53822 1.54509 1.55153 1.55677 1.58214 1.59228 1.60654 1.61100 1.62272 1.63208 1.64903 1.67207 1.67830 1.68539 1.69379 1.70024 1.71583 1.72654 1.75335 1.75499 1.78969 1.80524 1.81891 1.84502 1.86664 1.89306 1.90993 1.92221 1.93480 1.96022 1.97568 2.00252 2.02626 2.03625 2.04898 2.08219 2.10353 2.11987 2.14772 2.17681 2.18765 2.20232 2.21929 2.23730 2.26439 2.28499 2.31029 2.33104 2.35890 2.43124 2.54267 2.58575 2.60233 2.63725 2.68814 2.70564 2.71545 2.72364 2.73738 2.74790 2.75191 2.76240 2.77325 2.80753 2.81723 2.83385 2.84807 2.88442 2.90189 2.97279 2.98568 3.00285 3.04191 3.06988 3.12010 3.14173 3.15533 3.17369 3.19733 3.20948 3.22000 3.22915 3.24109 3.26968 3.28341 3.30197 3.31198 3.32376 3.34557 3.34963 3.35743 3.37413 3.38328 3.39736 3.40033 3.40655 3.42352 3.43139 3.43586 3.44324 3.45460 3.45743 3.46812 3.48669 3.49602 3.50674 3.51818 3.52077 3.53334 3.56374 3.57405 3.58230 3.60875 3.62880 3.65581 3.76989 3.77752 3.79231 3.81407 3.83331 3.89835 3.93341 3.95290 3.98948 4.00232 4.00977 4.03963 4.05165 4.07534 4.08678 4.12267 4.13625 4.14958 4.16664 4.16839 4.19072 4.21280 4.24627 4.24808 4.27248 4.30426 4.30763 4.32456 4.32969 4.33750 4.35674 4.36308 4.37354 4.61748 4.61789 4.62688 4.63305 4.64035 4.64954 4.67538 4.68583 4.69418 4.70042 4.71085 4.72639 4.73344 4.76407 4.78554 4.79504 4.80687 4.81359 4.82121 4.83402 4.84171 4.85777 4.88304 4.89192 4.92626 4.95345 4.97200 4.98284 5.00447 5.01672 5.03587 5.05515 5.07479 5.08264 5.08959 5.09796 5.10540 5.12131 5.12410 5.14079 5.14250 5.16854 5.17400 5.18898 5.20156 5.21786 5.23983 5.24357 5.24979 5.25473 5.26049 5.26323 5.27285 5.27861 5.29694 5.30143 5.31243 5.32081 5.33374 5.34302 5.37019 5.38793 5.40657 5.41802 5.42812 5.44288 5.44954 5.45411 5.46138 5.47692 5.49991 5.50194 5.51972 5.53134 5.54661 5.55331 5.57267 5.57708 5.57972 5.59097 5.59315 5.60907 5.63293 5.64492 5.64899 5.67938 5.71689 5.71971 5.73489 5.74425 5.75153 5.76334 5.79198 5.80407 5.83232 5.83458 5.84251 5.88537 5.96078 6.08998 6.39007 6.45835 6.48592 6.51053 6.54257 6.61054 6.64290 6.64942 6.65343 6.66824 6.68285 6.70665 6.74073 6.74703 6.75376 6.81409 6.87806 6.88890 6.91343 6.92700 6.93505 6.94186 6.95075 6.98521 6.98839 6.99671 7.00834 7.01627 7.03375 7.05410 7.06476 7.07092 7.08308 7.10168 7.13080 7.16496 7.18042 7.23526 7.33769 7.37618 7.43194 7.44428 7.49244 7.66098 8.01274 8.05665 14.33356 14.34609 14.35756 14.37058 14.37761 14.37956 14.38998 14.39363 14.39793 14.40650 14.40736 14.42038 14.42579 14.43392 14.43697 14.44249 14.45283 14.45810 14.46133 14.47020 14.47732 14.48786 14.50911 14.59770 14.65010 14.65600 14.65729 14.66345 14.67033 14.67651 14.69063 14.77845 14.95635 15.02157 15.02808 15.03365 15.04331 15.06817 15.09087 15.09679 16.00067 19.34453 19.35304 19.36383 19.37070 19.37884 19.40281 19.41781 19.43926 19.45791 19.48349 19.53545 19.57237 19.59660 19.62055 19.63878 49.98922 50.00049 50.01159 50.02206 50.03371 50.04141 50.07042 50.10836 66.97893 67.05690 67.09464 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 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.126684 -0.350902 -0.463947 -0.391667 -1.077870 0.571475 0.625620 0.346533 0.308906 -0.740463 0.234880 -0.665840 0.426279 0.493600 0.229801 -0.626712 0.275562 -0.587612 0.279017 -0.669163 0.350231 0.316709 -0.686563 0.325903 0.367318 -0.722439 0.445389 0.259270 -0.00000 -2.5316 0.0845 1.6713 3.0347 -66.5594 -67.3904 -77.7054 8.7709 2.8592 -6.5185 3.9923 3.1613 -7.1536 8.7709 2.8592 -6.5185 4.2549 -15.2666 25.1912 -48.2010 27.9941 -5.5874 11.9711 -22.2875 6.1124 -8.2989 -1365.2246 -1049.4027 -750.7616 105.8035 12.9224 26.2228 9.2892 -8.4133 -60.5348 -284.2300 -481.4619 -334.5272 -38.1152 10.7526 -5.2870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5598669 RMSD=2.497e-09 Dipole=-0.4258721,-1.1149958,-0.0308218 Quadrupole=-1.2078326,0.7373609,0.4704717,-4.3079036,1.3837997,8.3817754 PG=C01 [X(B1F3H16O8)] 0 1.4517004908 0.9533764101 -0.370053579 0 2.2359104219 2.051321415 -0.5713945206 0 0.0891496833 1.2431632977 -0.6979622387 0 1.8601670533 -0.1728975991 -1.116699912 0 1.52863695 0.5410264012 1.0797047231 0 1.0603173591 1.136466612 1.7549424967 0 1.3264194493 -0.4389364142 1.2996738975 0 0.8797572865 -1.3648862289 -1.9695637872 0 -1.2976822117 -0.7705257298 -2.5351628036 0 0.9302800453 -1.8292245765 1.7186870388 0 1.5962837975 -2.5093890949 1.8506437902 0 0.1388349895 1.8573805883 2.7812393378 0 -0.7651039791 1.8004494567 2.3817510534 0 0.1890613799 -2.2229167908 1.178068205 0 0.2877672953 2.7728235402 3.0355205077 0 0.1834756288 -1.9570055409 -2.3140902101 0 0.5864949806 -2.4866685646 -3.0090094816 0 -1.8984409383 -0.0421976114 -2.2981318149 0 -1.2912719626 0.6615119441 -2.0279360977 0 -1.9889059001 1.612879952 1.1967248651 0 -2.4737281144 0.7836661194 1.0354386191 0 -1.4163013019 1.6978297777 0.420759117 0 -1.0080282009 -2.7087193708 0.1704065167 0 -0.6856206692 -2.6136395229 -0.7421489239 0 -1.7997296022 -2.1406951881 0.2290810796 0 -3.0559652041 -0.7637338575 0.0140811699 0 -2.7697718393 -0.4845669643 -0.8937320398 0 -3.9981227328 -0.9536874236 -0.0352133368