Gaussian 09 GINC-KIMIK2074 CBGUSER 000180881 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17763.inp" -scrdir="/scratch/" chk=000180881.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180881 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R30 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 5 3 4 7 5 8 6 9 11 12 17 18 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1.4291 1.3946 1.4551 1.3739 1.4761 1.423 1.3998 1.4552 1.3959 1.4054 1.4068 1.1001 1.1011 1.1006 1.393 1.0873 1.3926 1.0851 1.4126 1.0886 1.3971 1.089 1.3958 1.091 1.09 1.3984 1.0889 1.3993 1.0891 1.0885 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 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 4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 11 2 2 2 17 17 18 3 3 10 5 5 13 8 8 13 6 6 14 6 6 15 9 9 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 4 7 7 5 8 8 2 6 6 3 9 9 11 12 12 17 18 19 18 19 19 10 20 20 13 21 21 13 22 22 14 23 23 15 24 24 10 25 25 16 26 26 16 27 27 15 28 28 105.2282 106.7131 124.9853 128.2986 106.0271 135.3119 118.6609 111.4585 113.0992 135.4378 110.5713 125.5237 123.9049 120.2595 119.9468 119.7937 112.2596 111.133 111.3411 107.7062 107.0076 107.1359 118.3045 120.4131 121.2824 115.8466 121.5094 122.6439 121.6337 119.6326 118.7337 119.8368 120.0788 120.0805 119.9487 119.4668 120.5841 121.6493 119.4398 118.9109 120.2691 119.7822 119.9482 120.1679 119.8484 119.9837 119.9791 120.0271 119.9935 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 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 4 4 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 1 1 2 2 1 1 3 3 4 4 12 12 4 4 11 11 3 3 20 20 5 5 21 21 8 8 22 22 6 6 23 23 6 6 24 24 11 11 26 26 12 12 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 5 5 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 3 9 5 8 5 8 1 6 1 6 17 18 19 17 18 19 1 9 1 9 10 20 10 20 11 12 11 12 13 21 13 21 14 23 14 23 15 24 15 24 13 22 13 22 10 25 10 25 9 25 9 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 0.4104 179.7568 -0.2156 179.7518 0.2848 -179.7689 -179.1289 0.8174 -0.4354 -179.5785 178.9525 -0.1906 156.6405 -82.6603 36.6908 -22.6439 98.0553 -142.5936 -0.0362 179.9958 -179.9931 0.0389 -179.9627 0.11 -0.0215 -179.9489 147.2916 -32.6549 -33.5753 146.4781 -179.9922 -0.0635 -0.029 179.8997 179.2604 -1.4517 -0.793 178.4949 -179.412 0.8152 0.6411 -179.1317 -0.0023 -179.9758 179.9244 -0.0491 0.0035 179.987 -179.9244 0.0591 0.0119 -179.9717 179.9857 0.0021 0.3773 -179.8722 -178.9106 0.8399 -0.0715 179.9307 179.6987 -0.2991 0.1936 179.9994 -179.5565 0.2493 -0.3472 179.847 179.6506 -0.1552 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|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 3.00e-01 1.00e-07 1.00e-06 159 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6619 LenP2D= 22440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.17D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00591 0.01490 0.01725 0.01807 0.01882 0.01929 0.01986 0.02018 0.02042 0.02068 0.02071 0.02081 0.02094 0.02108 0.02113 0.02119 0.02126 0.02137 0.02157 0.02170 0.02329 0.02852 0.07312 0.07484 0.15493 0.15754 0.15979 0.15997 0.15999 0.16000 0.16000 0.16004 0.16014 0.16034 0.16045 0.16062 0.21951 0.21987 0.22014 0.22618 0.23416 0.23553 0.24579 0.24634 0.25019 0.28686 0.30630 0.33609 0.33701 0.33874 0.34461 0.34757 0.34821 0.34930 0.34948 0.34977 0.35011 0.35158 0.35269 0.35519 0.35873 0.37419 0.39338 0.40517 0.41655 0.41995 0.42358 0.43287 0.44911 0.45227 0.45562 0.45755 0.45851 0.46268 0.46550 0.48905 0.50114 RFO step: Lambda=-3.27828136D-09. 1 2 0.00039911 0.00000011 0.00000010 0.00000002 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 R30 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 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.71453 2.65332 2.75198 2.63849 2.84827 2.69177 2.68098 2.76505 2.64758 2.69355 2.69513 2.08734 2.09266 2.08579 2.66617 2.07015 2.67276 2.06649 2.69281 2.07018 2.66448 2.06542 2.66177 2.06687 2.06985 2.67240 2.07071 2.67462 2.07063 2.07018 1.85504 1.86135 2.17725 2.24429 1.86751 2.34404 2.07161 1.92572 2.00393 2.35335 1.91513 2.20251 2.16555 2.12436 2.09222 2.06660 1.95272 1.95612 1.92587 1.87842 1.87690 1.86994 2.06636 2.11368 2.10314 2.02942 2.12361 2.13015 2.11766 2.08752 2.07800 2.10497 2.09858 2.07932 2.10643 2.07508 2.10168 2.11576 2.08278 2.08465 2.10323 2.08576 2.09415 2.10212 2.08724 2.09383 2.08292 2.09974 2.10050 0.00681 3.13108 -0.00257 3.13920 0.00641 3.14064 -3.11121 0.02303 -0.00820 -3.12762 3.10819 -0.01124 2.38435 -1.78699 0.29540 -0.72785 1.38400 -2.81680 -0.00232 3.13910 -3.13791 0.00351 -3.13592 0.00933 -0.00234 -3.14028 2.89586 -0.24133 -0.26863 2.87736 3.13923 -0.00107 -0.00216 3.14073 3.13092 -0.03782 -0.01501 3.09943 -3.13408 0.00667 0.01177 -3.13067 0.00012 -3.13999 3.13808 -0.00203 -0.00023 3.14156 3.14007 -0.00133 0.00122 -3.14057 3.14134 -0.00045 0.00665 3.13824 -3.10809 0.02350 -0.00012 3.13972 -3.14085 -0.00101 0.00524 3.13979 -3.12629 0.00825 -0.00850 3.14015 3.13486 0.00031 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00012 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00003 0.00009 0.00000 0.00005 0.00007 0.00008 0.00009 0.00000 -0.00003 -0.00002 -0.00006 0.00010 0.00010 0.00010 0.00013 0.00012 0.00013 -0.00009 -0.00001 -0.00010 -0.00002 0.00004 0.00000 0.00005 0.00001 -0.00011 -0.00003 -0.00007 0.00001 0.00009 0.00006 -0.00001 -0.00004 0.00002 -0.00001 -0.00006 -0.00008 0.00000 -0.00004 0.00007 0.00003 -0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00007 0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00013 0.00004 0.00009 0.00005 0.00015 0.00012 -0.00001 -0.00009 -0.00008 -0.00016 -0.00079 -0.00084 -0.00081 -0.00071 -0.00076 -0.00073 -0.00014 -0.00006 -0.00011 -0.00003 0.00008 0.00002 0.00004 -0.00002 0.00045 0.00046 0.00053 0.00054 0.00011 0.00006 0.00001 -0.00004 0.00004 0.00009 0.00003 0.00008 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 2.71451 2.65329 2.75202 2.63846 2.84825 2.69178 2.68097 2.76506 2.64759 2.69355 2.69513 2.08737 2.09267 2.08578 2.66617 2.07015 2.67276 2.06649 2.69282 2.07018 2.66449 2.06542 2.66176 2.06687 2.06985 2.67240 2.07071 2.67463 2.07063 2.07018 1.85505 1.86135 2.17720 2.24434 1.86748 2.34407 2.07161 1.92572 2.00396 2.35333 1.91514 2.20250 2.16555 2.12433 2.09224 2.06661 1.95274 1.95619 1.92588 1.87834 1.87691 1.86992 2.06637 2.11367 2.10314 2.02942 2.12360 2.13016 2.11766 2.08753 2.07799 2.10497 2.09858 2.07932 2.10642 2.07507 2.10169 2.11576 2.08279 2.08463 2.10322 2.08576 2.09416 2.10212 2.08725 2.09382 2.08293 2.09975 2.10049 0.00674 3.13107 -0.00244 3.13925 0.00650 3.14070 -3.11105 0.02315 -0.00821 -3.12771 3.10811 -0.01139 2.38356 -1.78783 0.29459 -0.72856 1.38324 -2.81753 -0.00246 3.13904 -3.13802 0.00348 -3.13584 0.00936 -0.00231 -3.14030 2.89631 -0.24087 -0.26811 2.87790 3.13934 -0.00101 -0.00215 3.14069 3.13096 -0.03773 -0.01499 3.09951 -3.13410 0.00664 0.01177 -3.13068 0.00009 -3.14001 3.13810 -0.00201 -0.00023 3.14154 3.14011 -0.00131 0.00124 -3.14053 3.14135 -0.00042 0.00663 3.13823 -3.10816 0.02344 -0.00014 3.13971 -3.14087 -0.00101 0.00524 3.13978 -3.12631 0.00823 -0.00847 3.14018 3.13487 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001978 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.784469e-09 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 R30 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 5 3 4 7 5 8 6 9 11 12 17 18 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1.4365 1.4041 1.4563 1.3962 1.5072 1.4244 1.4187 1.4632 1.401 1.4254 1.4262 1.1046 1.1074 1.1038 1.4109 1.0955 1.4144 1.0935 1.425 1.0955 1.41 1.093 1.4085 1.0937 1.0953 1.4142 1.0958 1.4153 1.0957 1.0955 -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 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 4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 11 2 2 2 17 17 18 3 3 10 5 5 13 8 8 13 6 6 14 6 6 15 9 9 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 4 7 7 5 8 8 2 6 6 3 9 9 11 12 12 17 18 19 18 19 19 10 20 20 13 21 21 13 22 22 14 23 23 15 24 24 10 25 25 16 26 26 16 27 27 15 28 28 106.2857 106.6475 124.7473 128.5885 107.0003 134.3038 118.6947 110.3355 114.817 134.8372 109.7289 126.1943 124.0768 121.717 119.8753 118.4072 111.8828 112.0773 110.3442 107.6258 107.5387 107.1394 118.394 121.1048 120.5008 116.2773 121.6741 122.0486 121.3331 119.6063 119.0605 120.606 120.2396 119.1365 120.6895 118.8934 120.4172 121.2239 119.3345 119.4416 120.5062 119.5054 119.986 120.4425 119.5898 119.9676 119.3425 120.3065 120.3498 -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|-DE/DX = 0.0 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 4 4 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 1 1 2 2 1 1 3 3 4 4 12 12 4 4 11 11 3 3 20 20 5 5 21 21 8 8 22 22 6 6 23 23 6 6 24 24 11 11 26 26 12 12 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 5 5 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 3 9 5 8 5 8 1 6 1 6 17 18 19 17 18 19 1 9 1 9 10 20 10 20 11 12 11 12 13 21 13 21 14 23 14 23 15 24 15 24 13 22 13 22 10 25 10 25 9 25 9 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 0.3903 179.3979 -0.1473 179.8629 0.3671 179.9456 -178.259 1.3195 -0.4697 -179.1995 178.0861 -0.6437 136.6132 -102.387 16.9249 -41.7027 79.2972 -161.391 -0.1329 179.8571 -179.789 0.201 -179.6749 0.5348 -0.1344 -179.9247 165.9206 -13.8272 -15.3916 164.8606 179.8647 -0.0613 -0.1237 179.9504 179.3884 -2.1669 -0.8602 177.5845 -179.5695 0.382 0.6744 -179.3741 0.0071 -179.908 179.7988 -0.1163 -0.0131 179.998 179.9126 -0.0764 0.0698 -179.9413 179.9854 -0.0257 0.3813 179.8079 -178.0803 1.3463 -0.0068 179.8927 -179.9576 -0.0581 0.3004 179.8966 -179.1235 0.4727 -0.4869 179.9171 179.614 -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|-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 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 0 196.15989999999994 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316596 0.000000 2.316090 1.455074 0.000000 1.429087 1.373947 2.270423 0.000000 1.394570 2.299010 1.422983 2.243674 0.000000 2.406587 2.618090 3.719558 1.455201 3.578258 0.000000 3.754585 1.476108 2.599835 2.565246 3.728275 3.328432 0.000000 3.619355 2.640595 1.399787 3.658889 2.427959 5.097511 3.304302 0.000000 2.481080 3.649172 2.487899 3.603766 1.395945 4.852651 5.021580 2.873882 0.000000 4.127152 3.826078 2.397703 4.586278 2.742876 6.038284 4.671695 1.393002 2.449269 0.000000 3.647918 3.213575 4.532472 2.480689 4.679057 1.405377 3.370498 5.815635 6.005381 6.907218 0.000000 2.811372 3.769808 4.642118 2.477982 4.152198 1.406756 4.602854 6.030758 5.220522 6.794672 2.432843 0.000000 3.690364 4.213706 2.797750 4.564556 2.362814 5.938060 5.371267 2.449461 1.392568 1.412564 6.986319 6.456309 0.000000 4.779634 4.586232 5.900392 3.758375 5.940598 2.425041 4.649334 7.200903 7.220878 8.273898 1.397122 2.799539 8.282195 0.000000 4.178157 4.990155 5.984191 3.756473 5.536010 2.426434 5.604187 7.374470 6.584159 8.179713 2.801909 1.395766 7.841035 2.422683 0.000000 4.994494 5.322439 6.516462 4.256440 6.300342 2.801278 5.624487 7.883492 7.471373 8.836431 2.424308 2.422664 8.658399 1.398445 1.399323 0.000000 4.137545 2.149270 3.481874 2.775663 4.416456 3.058470 1.100098 4.321647 5.772252 5.665320 2.855119 4.264678 6.268208 3.957119 5.065975 4.940214 0.000000 4.299276 2.136164 3.081071 3.154553 4.226810 3.838302 1.101069 3.615851 5.464243 4.963917 3.599047 5.213826 5.734786 4.849657 6.139377 5.990005 1.777459 0.000000 4.395457 2.138372 2.803795 3.378225 4.100552 4.259486 1.100590 3.095245 5.256282 4.466288 4.400553 5.429342 5.368170 5.633923 6.466874 6.554548 1.769126 1.771372 0.000000 4.479711 2.985920 2.163930 4.229866 3.422157 5.592732 3.139933 1.087304 3.961170 2.166941 6.112012 6.648209 3.439005 7.493089 7.934407 8.303812 4.183549 3.327550 2.663696 0.000000 2.781280 4.461691 3.469246 4.123615 2.170097 5.171356 5.898281 3.958830 1.085070 3.445497 6.402217 5.283204 2.178709 7.501687 6.575321 7.579152 6.556252 6.353479 6.216368 5.046132 0.000000 5.215593 4.761674 3.388266 5.626818 3.831091 7.081911 5.421395 2.150590 3.419123 1.088596 7.895479 7.867506 2.158438 9.275186 9.250632 9.882968 6.446133 5.637051 5.062664 2.495891 4.328327 0.000000 3.989307 2.988357 4.343620 2.702970 4.766507 2.166789 2.804755 5.486331 6.119087 6.670863 1.088963 3.420759 6.935878 2.159377 3.890746 3.410793 2.378995 2.758823 3.868841 5.630230 6.656098 7.587422 0.000000 2.503649 3.966556 4.532002 2.687972 3.790883 2.163145 5.020235 5.871405 4.658671 6.449952 3.418357 1.090996 5.943296 3.890484 2.165184 3.415020 4.835365 5.725030 5.725276 6.608744 4.583824 7.523090 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85925 0.95378 0.90695 1.02215 1.15436 1.24774 0.21374 0.33124 0.45583 1.17425 0.81390 0.74470 0.37367 0.89585 0.91541 0.82335 -0.05498 -0.06810 0.21328 1.17428 0.81385 0.75174 0.42552 0.93165 0.89948 0.81131 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0.81413 0.75572 0.52010 0.94475 0.89030 0.78485 0.15057 0.01847 0.18991 0.51067 0.23952 0.50975 0.25085 0.51084 0.25361 0.51926 0.23714 0.51576 0.22738 0.51915 0.25367 0.52017 0.22642 0.51525 0.22365 0.51822 0.25132 0.51937 0.24918 0.51909 0.24877 0.51921 0.24716 -0.3242 -1.2686 0.2379 1.3308 -79.3812 -82.7450 -97.7701 0.2252 0.1984 2.1572 7.2509 3.8871 -11.1380 0.2252 0.1984 2.1572 -6.9473 10.2936 0.0991 6.2058 10.6756 -2.9915 -2.7205 1.4102 1.7600 -15.3138 -4039.8673 -914.9991 -179.8276 0.3545 15.3002 5.0216 7.6697 6.0258 1.2234 -835.9939 -875.0349 -189.4219 24.7363 -5.2654 0.4966 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 0 196.15989999999994 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325267 0.000000 2.313156 1.456283 0.000000 1.436465 1.396228 2.288062 0.000000 1.404076 2.315757 1.424422 2.272895 0.000000 2.443104 2.640336 3.743400 1.463200 3.624170 0.000000 3.796626 1.507240 2.625759 2.616566 3.771548 3.370979 0.000000 3.638584 2.649457 1.418714 3.693664 2.445877 5.136170 3.313888 0.000000 2.501534 3.669158 2.495647 3.638245 1.401041 4.908219 5.063986 2.891838 0.000000 4.165796 3.855605 2.430431 4.641116 2.773569 6.102586 4.702805 1.410876 2.473970 0.000000 3.763465 3.218158 4.576293 2.522999 4.788415 1.425367 3.316321 5.860541 6.140460 7.002685 0.000000 2.794109 3.853175 4.696527 2.500789 4.175820 1.426201 4.749756 6.112228 5.234718 6.877441 2.449475 0.000000 3.731629 4.248837 2.826693 4.621144 2.391213 6.011217 5.418071 2.472258 1.414365 1.424976 7.121671 6.512793 0.000000 4.895136 4.619212 5.958964 3.811200 6.054033 2.462959 4.643298 7.262661 7.359400 8.381406 1.409982 2.822084 8.424738 0.000000 4.197179 5.080317 6.050729 3.796052 5.582520 2.463462 5.752160 7.465815 6.623594 8.276331 2.823555 1.408546 7.917072 2.442277 0.000000 5.078816 5.400136 6.593187 4.316633 6.395274 2.853583 5.717468 7.974428 7.576252 8.952792 2.452004 2.450999 8.782644 1.414173 1.415346 0.000000 4.203744 2.175517 3.438283 2.890366 4.423094 3.244168 1.104575 4.218430 5.758337 5.580157 2.943349 4.570557 6.223138 4.117272 5.399052 5.221015 0.000000 4.312941 2.180082 3.254743 3.104249 4.352489 3.665583 1.107386 3.875922 5.629596 5.243206 3.335226 5.087956 5.976585 4.588370 5.980473 5.784174 1.785260 0.000000 4.442260 2.155641 2.745397 3.468511 4.091704 4.390680 1.103752 2.945178 5.223236 4.343360 4.401529 5.723757 5.295783 5.707518 6.776736 6.778518 1.781335 1.779039 0.000000 4.508052 3.003624 2.195130 4.273265 3.450541 5.634891 3.144083 1.095475 3.987243 2.181641 6.132268 6.756415 3.464499 7.535309 8.049262 8.397662 4.057194 3.629058 2.462036 0.000000 2.811686 4.492529 3.485058 4.164880 2.183508 5.239055 5.954628 3.985310 1.093539 3.474766 6.570448 5.277097 2.199475 7.671527 6.599766 7.694348 6.573605 6.500550 6.213695 5.080744 0.000000 5.260913 4.793438 3.426653 5.685971 3.868832 7.149046 5.447005 2.172060 3.454530 1.095492 7.985386 7.961783 2.178799 9.378431 9.357370 10.002209 6.338333 5.943711 4.914265 2.508115 4.368186 0.000000 4.150033 2.964019 4.396711 2.761742 4.917757 2.189844 2.618387 5.528655 6.308295 6.785263 1.092972 3.446385 7.114130 2.164095 3.916022 3.434632 2.272483 2.432089 3.682373 5.620654 6.891159 7.689433 0.000000 2.407364 4.070076 4.589857 2.701505 3.771447 2.176634 5.213106 5.966701 4.610689 6.527189 3.438215 1.093740 5.962993 3.915806 2.177209 3.443788 5.163165 5.655269 6.087024 6.747762 4.479560 7.619401 4.349674 0.000000 4.653346 5.342118 3.921817 5.655164 3.391213 7.009602 6.505664 3.454733 2.172108 2.182809 8.164948 7.402681 1.095317 9.443355 8.793331 9.731539 7.309901 7.050690 6.341090 4.356027 2.531397 2.495483 8.190951 6.758725 0.000000 5.873433 5.302492 6.706750 4.690863 6.954274 3.451364 5.043196 7.934574 8.294108 9.131621 2.170399 3.917813 9.289551 1.095773 3.437400 2.179349 4.439250 4.839268 6.063397 8.083184 8.668012 10.085245 2.481916 5.011515 10.331906 0.000000 4.818168 6.006359 6.851812 4.669396 6.213646 3.452298 6.777933 8.263628 7.106335 8.960066 3.919274 2.169985 8.458673 3.437082 1.095731 2.180172 6.433790 7.043277 7.778580 8.921470 6.923658 10.050920 5.011687 2.503374 9.256032 4.345933 0.000000 6.142803 6.481087 7.687926 5.412107 7.475738 3.949072 6.722930 9.066509 8.632319 10.047511 3.444588 3.443900 9.859205 2.182550 2.184071 1.095490 6.164606 6.742803 7.778599 9.472418 8.702062 11.097582 4.336831 4.350015 10.794770 2.514653 2.516204 0.000000 1.4787058 0.2954951 0.2477201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6602 LenP2D= 22325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.905460471557 -652.968272922461 -0.062812450903 -653.073549761342 -0.105276838881 -652.732780158235 0.340769603107 -653.111567146205 -0.378786987970 -653.144309586819 -0.032742440614 -653.145014419404 -0.000704832585 -653.145028754681 -0.000014335277 -653.145034144020 -0.000005389339 -653.144933012743 0.000101131277 -653.144933080321 -0.000000067579 -653.144933196839 -0.000000116518 -653.144933351910 -0.000000155070 -653.144933364013 -0.000000012104 -653.144933364260 -0.000000000246 -653.144933364363 -0.000000000104 -653.144933364328 0.000000000035 -653.144933364 17 6.504351228572e+02 -3.469888341940e+03 1.190745697072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27533304e-01 -4.99123238e-01 9.35931899e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001342451 0.000636267 0.001308149 0.011150851 0.002549966 -0.000929193 -0.013824696 0.009293386 -0.001884231 -0.008897020 0.012673697 -0.002205221 0.004257112 0.002654930 0.000194420 0.011102779 -0.005846315 0.000956240 -0.004944830 -0.013566537 0.003663134 -0.001112502 -0.011179760 0.001953992 -0.011414895 0.002996811 -0.000601634 0.011339362 -0.000115622 0.000108944 -0.000838469 -0.007615107 -0.001143269 0.003034114 0.008701569 0.002757734 0.014628647 0.002514176 -0.000425773 -0.004718251 -0.008547059 -0.003638608 -0.002225569 0.008705446 0.003259148 -0.011601869 0.001005883 0.000057248 -0.002253553 -0.000271672 0.000208407 -0.000057629 -0.003822842 -0.002992932 0.002642491 -0.001105423 0.001411832 0.002182971 -0.005372342 0.000671681 -0.000627048 0.005653470 -0.000739580 0.004449474 -0.001767643 0.000199408 0.001391679 -0.002590927 -0.002213830 0.001460009 0.001117523 0.000733140 0.002991459 0.002347330 -0.000356775 -0.002734136 -0.003235836 -0.001960058 -0.001825182 0.003706165 0.001720228 -0.004897753 0.000480466 -0.000112602 0.014628647 0.005345967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.150079629586 -653.150091116988 -0.000011487402 -653.150091113825 0.000000003163 -653.150091132393 -0.000000018567 -653.150091139393 -0.000000007000 -653.150091139787 -0.000000000394 -653.150091139784 0.000000000003 -653.150091139779 0.000000000005 -653.150091140 8 6.497806452479e+02 -3.450548140788e+03 1.181443549342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818838 -9.962842 -9.959118 -9.926728 -9.920276 -9.915310 -9.912025 -9.910893 -9.910574 -9.909800 -9.909633 -9.908861 -9.908384 -9.906557 -9.905886 -9.903716 -1.007259 -0.784274 -0.779427 -0.742676 -0.702363 -0.680073 -0.674711 -0.660531 -0.633638 -0.580535 -0.556717 -0.538629 -0.528004 -0.511312 -0.470450 -0.447256 -0.442793 -0.428224 -0.405749 -0.400664 -0.398689 -0.393891 -0.376016 -0.374063 -0.368998 -0.367961 -0.347559 -0.333334 -0.329543 -0.323835 -0.309086 -0.307113 -0.304521 -0.290528 -0.260674 -0.241946 -0.229278 -0.211207 -0.184966 -0.074282 -0.039849 -0.031139 -0.018752 0.026911 0.063943 0.082521 0.094539 0.104430 0.109144 0.111607 0.123643 0.130181 0.133730 0.137844 0.142097 0.148520 0.151561 0.164956 0.168801 0.174676 0.196464 0.206597 0.215728 0.219643 0.225336 0.228549 0.234502 0.242339 0.255764 0.262613 0.271748 0.278005 0.279954 0.283819 0.296484 0.308645 0.330952 0.334716 0.338335 0.341438 0.345203 0.348534 0.351693 0.360767 0.365037 0.377492 0.382729 0.386757 0.388856 0.389969 0.393687 0.402241 0.405338 0.413316 0.419713 0.427976 0.433101 0.438618 0.451163 0.455550 0.481324 0.483210 0.489841 0.506727 0.513628 0.539759 0.564340 0.577392 0.586869 0.591336 0.611079 0.622003 0.626799 0.636952 0.662543 0.682604 0.695129 0.703137 0.721315 0.764367 0.777551 0.785107 0.865296 0.870410 0.894834 0.915402 0.920767 0.941884 0.948847 0.964063 0.981521 0.990357 1.019455 1.048911 1.055703 1.085099 1.098141 1.103797 1.127581 1.142332 1.150674 1.181770 1.209428 1.221125 1.237309 1.265949 1.309999 1.337848 1.403763 1.451909 1.501312 1.789275 22.262977 22.425559 22.492502 22.538682 22.552154 22.569739 22.593016 22.618547 22.636989 22.674283 22.685013 22.706355 22.757268 22.780713 22.806252 41.549055 29.115715 15.954157 15.953179 15.953857 15.954118 15.952162 15.954767 15.955156 15.954273 15.955554 15.956621 15.955922 15.955874 15.956302 15.954436 15.955956 2.467863 1.506910 1.599591 1.618620 1.616876 1.615743 1.661358 1.656359 1.603364 1.545591 1.500341 1.596356 1.555274 1.403189 1.232855 1.409961 1.389897 1.369370 1.253970 1.303573 1.296570 1.333588 1.275776 1.370723 1.237899 1.267939 1.355164 0.966774 1.766203 1.480085 1.452828 1.241942 1.460838 1.696154 1.270414 1.134970 1.134822 1.491823 1.310703 1.483511 1.372824 1.515870 1.570096 1.675125 1.801627 1.451975 1.548158 1.293426 1.554792 1.711197 1.183217 1.158890 1.122953 1.154897 1.191604 1.241797 1.302730 1.484821 1.332080 1.622403 1.455832 1.706609 1.131805 0.967301 1.178326 1.239485 1.257705 1.304308 1.447184 1.185916 1.494383 1.312953 1.398271 1.654914 1.377212 1.342060 1.699013 1.388878 1.492569 2.012761 1.639090 1.670051 1.616273 1.722447 1.827969 1.817728 1.676679 1.528135 1.756833 1.693734 1.987699 1.900122 2.180120 1.552428 1.597853 2.175193 2.207379 2.082055 2.155851 1.847052 1.696753 1.863569 1.734686 2.152929 1.620629 2.019079 1.814370 2.175022 2.680296 1.916922 2.636311 2.789959 2.434894 2.418937 1.988164 2.161272 2.894980 2.573921 2.981086 2.334857 2.461912 2.446055 2.584763 2.666394 3.043329 2.945889 2.930515 2.845590 2.865852 2.881729 2.866974 2.996709 2.874681 2.773484 3.045316 2.671383 2.720408 2.793922 2.613469 2.730193 2.584823 2.743697 2.601687 2.970271 2.701407 3.066916 2.917048 2.817652 2.798409 2.867033 2.930103 5.479164 57.410833 57.406811 57.410239 57.411379 57.405830 57.407615 57.402981 57.397044 57.395081 57.397274 57.397208 57.396040 57.390541 57.381176 57.386472 105.841628 6.497806452479D+02 PT2692S 2017-09-20T04:08:05.000+02:00 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.277417 0.168668 0.169206 0.122476 0.171897 0.324267 -0.824328 -0.417363 -0.362793 -0.245310 -0.404848 -0.377529 -0.216898 -0.244774 -0.236662 -0.243175 0.249813 0.239404 0.235547 0.243603 0.256863 0.227172 0.253409 0.261103 0.230456 0.231447 0.232144 0.233621 0.00000 -9.91531 -9.91203 -9.91089 -9.91057 -9.90980 -9.90963 -9.90886 -9.90838 -9.90656 -9.90589 -9.90372 -1.00726 -0.78427 -0.77943 -0.74268 -0.70236 -0.68007 -0.67471 -0.66053 -0.63364 -0.58053 -0.55672 -0.53863 -0.52800 -0.51131 -0.47045 -0.44726 -0.44279 -0.42822 -0.40575 -0.40066 -0.39869 -0.39389 -0.37602 -0.37406 -0.36900 -0.36796 -0.34756 -0.33333 -0.32954 -0.32383 -0.30909 -0.30711 -0.30452 -0.29053 -0.26067 -0.24195 -0.22928 -0.21121 -0.18497 -0.07428 -0.03985 -0.03114 -0.01875 0.02691 0.06394 0.08252 0.09454 0.10443 0.10914 0.11161 0.12364 0.13018 0.13373 0.13784 0.14210 0.14852 0.15156 0.16496 0.16880 0.17468 0.19646 0.20660 0.21573 0.21964 0.22534 0.22855 0.23450 0.24234 0.25576 0.26261 0.27175 0.27801 0.27995 0.28382 0.29648 0.30865 0.33095 0.33472 0.33834 0.34144 0.34520 0.34853 0.35169 0.36077 0.36504 0.37749 0.38273 0.38676 0.38886 0.38997 0.39369 0.40224 0.40534 0.41332 0.41971 0.42798 0.43310 0.43862 0.45116 0.45555 0.48132 0.48321 0.48984 0.50673 0.51363 0.53976 0.56434 0.57739 0.58687 0.59134 0.61108 0.62200 0.62680 0.63695 0.66254 0.68260 0.69513 0.70314 0.72132 0.76437 0.77755 0.78511 0.86530 0.87041 0.89483 0.91540 0.92077 0.94188 0.94885 0.96406 0.98152 0.99036 1.01945 1.04891 1.05570 1.08510 1.09814 1.10380 1.12758 1.14233 1.15067 1.18177 1.20943 1.22113 1.23731 1.26595 1.31000 1.33785 1.40376 1.45191 1.50131 1.78927 22.26298 22.42556 22.49250 22.53868 22.55215 22.56974 22.59302 22.61855 22.63699 22.67428 22.68501 22.70636 22.75727 22.78071 22.80625 41.54906 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85926 0.95232 0.90926 1.01514 1.15335 1.25116 0.22086 0.33761 0.46183 1.17429 0.81391 0.74286 0.40869 0.88991 0.90449 0.81516 -0.05003 -0.08709 0.23138 1.17431 0.81387 0.75198 0.43799 0.92617 0.89934 0.80543 -0.09266 -0.12282 0.23812 1.17443 0.81372 0.76367 0.44806 0.90531 0.76954 0.85652 -0.10761 0.01326 0.22460 1.17438 0.81382 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0.51562 0.24897 0.51198 0.23671 0.51583 0.26013 0.51930 0.23588 0.51358 0.22189 0.51540 0.25681 0.51624 0.25770 0.51608 0.25659 0.51583 0.25413 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.293155 0.156410 0.168278 0.138508 0.189295 0.309913 -0.822725 -0.407765 -0.351461 -0.244085 -0.382068 -0.372844 -0.219460 -0.244792 -0.231474 -0.244457 0.245983 0.239140 0.235417 0.235406 0.251307 0.224042 0.244822 0.264538 0.227794 0.226059 0.227336 0.230040 0.00000 -5.79896536e-02 -5.15116007e-01 3.70548840e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1474 -1.3093 0.0942 1.3209 -78.9881 -81.2457 -99.7996 0.4463 0.2485 1.4012 7.6897 5.4321 -13.1218 0.4463 0.2485 1.4012 -3.6065 9.2755 -4.7070 3.4180 9.3920 -1.8076 0.3317 0.8190 -0.3134 -7.8029 -4127.2421 -956.9773 -131.7667 2.8749 1.5439 1.2571 0.7858 -9.0051 -7.9389 -843.8926 -913.2801 -203.2704 14.0329 -3.9290 0.8662 0 -653.1500911 6.237E-9 6.678E-6 5.7171215,4.0386277,-9.7557491,0.3317894,0.1847362,1.0417708 C01 [X(C15H12O1)] -0.0579897 -0.515116 0.0370549 @ 0.000006175 -0.000006681 -0.000003975 -0.000035557 0.000001141 -0.000001483 0.000018817 -0.000009045 -0.000004551 0.000019431 0.000000223 -0.000000453 -0.000010580 0.000006270 0.000008878 -0.000013575 -0.000000908 0.000000385 0.000018106 0.000013871 0.000006811 -0.000001580 0.000006175 -0.000005720 0.000005180 -0.000000423 0.000003146 0.000001713 -0.000000994 0.000000198 0.000010842 0.000000907 0.000000289 -0.000001011 0.000000514 0.000000257 -0.000003592 0.000003005 -0.000001876 -0.000008169 0.000000307 0.000000973 0.000002812 0.000003280 0.000002093 0.000001860 -0.000005922 0.000000586 -0.000005796 -0.000002824 -0.000001557 -0.000005770 -0.000006055 -0.000000393 -0.000000342 0.000000423 -0.000004100 -0.000000513 -0.000001749 -0.000000505 -0.000001997 0.000001250 -0.000000981 0.000000394 0.000001311 -0.000000526 0.000002857 -0.000002529 0.000000525 0.000001362 -0.000000614 0.000000615 0.000001453 -0.000000290 -0.000001364 0.000000185 -0.000000625 0.000000265 -0.000001850 -0.000000843 0.000001529 -0.000000854 0.000000828 0.000000936 196.15989999999994 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000180881 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18490.inp" -scrdir="/scratch/" chk=000180881-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180881 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.013099 0.003106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.995945e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.1738743356 184 432 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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 0 196.15989999999994 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325267 0.000000 2.313155 1.456283 0.000000 1.436465 1.396229 2.288062 0.000000 1.404076 2.315757 1.424421 2.272895 0.000000 2.443103 2.640336 3.743401 1.463200 3.624170 0.000000 3.796625 1.507239 2.625759 2.616566 3.771547 3.370979 0.000000 3.638583 2.649457 1.418714 3.693664 2.445877 5.136170 3.313887 0.000000 2.501535 3.669159 2.495647 3.638246 1.401041 4.908219 5.063985 2.891837 0.000000 4.165795 3.855605 2.430431 4.641116 2.773569 6.102586 4.702804 1.410876 2.473969 0.000000 3.763465 3.218158 4.576294 2.522999 4.788415 1.425368 3.316322 5.860541 6.140461 7.002685 0.000000 2.794109 3.853175 4.696527 2.500789 4.175819 1.426200 4.749756 6.112228 5.234718 6.877441 2.449475 0.000000 3.731629 4.248838 2.826693 4.621144 2.391213 6.011217 5.418070 2.472258 1.414364 1.424976 7.121671 6.512793 0.000000 4.895135 4.619212 5.958964 3.811199 6.054033 2.462958 4.643299 7.262661 7.359400 8.381405 1.409982 2.822085 8.424738 0.000000 4.197180 5.080317 6.050729 3.796052 5.582520 2.463462 5.752160 7.465815 6.623594 8.276331 2.823556 1.408547 7.917072 2.442277 0.000000 5.078816 5.400136 6.593187 4.316633 6.395274 2.853583 5.717468 7.974428 7.576252 8.952792 2.452004 2.451000 8.782644 1.414172 1.415346 0.000000 4.203743 2.175517 3.438283 2.890366 4.423094 3.244168 1.104575 4.218429 5.758337 5.580157 2.943350 4.570558 6.223138 4.117272 5.399052 5.221016 0.000000 4.312940 2.180081 3.254743 3.104249 4.352489 3.665583 1.107387 3.875922 5.629596 5.243205 3.335226 5.087956 5.976584 4.588370 5.980473 5.784174 1.785259 0.000000 4.442259 2.155640 2.745397 3.468511 4.091703 4.390680 1.103752 2.945178 5.223235 4.343360 4.401529 5.723757 5.295783 5.707518 6.776736 6.778519 1.781334 1.779039 0.000000 4.508052 3.003624 2.195131 4.273266 3.450542 5.634891 3.144082 1.095476 3.987243 2.181641 6.132268 6.756415 3.464500 7.535310 8.049262 8.397663 4.057194 3.629057 2.462035 0.000000 2.811686 4.492529 3.485057 4.164880 2.183507 5.239055 5.954628 3.985310 1.093539 3.474765 6.570448 5.277096 2.199475 7.671526 6.599766 7.694348 6.573604 6.500549 6.213694 5.080744 0.000000 5.260913 4.793438 3.426653 5.685971 3.868832 7.149046 5.447004 2.172060 3.454530 1.095492 7.985386 7.961782 2.178800 9.378431 9.357370 10.002208 6.338332 5.943711 4.914264 2.508115 4.368186 0.000000 4.150032 2.964019 4.396711 2.761742 4.917757 2.189844 2.618387 5.528654 6.308295 6.785263 1.092972 3.446385 7.114130 2.164095 3.916022 3.434632 2.272483 2.432089 3.682373 5.620654 6.891159 7.689433 0.000000 2.407365 4.070076 4.589857 2.701505 3.771447 2.176634 5.213106 5.966701 4.610690 6.527189 3.438215 1.093739 5.962992 3.915806 2.177209 3.443788 5.163166 5.655269 6.087024 6.747762 4.479560 7.619401 4.349674 0.000000 4.653346 5.342119 3.921817 5.655165 3.391213 7.009602 6.505664 3.454734 2.172108 2.182809 8.164949 7.402681 1.095317 9.443355 8.793331 9.731540 7.309901 7.050690 6.341090 4.356028 2.531397 2.495484 8.190951 6.758726 0.000000 5.873432 5.302491 6.706750 4.690863 6.954274 3.451364 5.043196 7.934573 8.294108 9.131620 2.170398 3.917813 9.289550 1.095773 3.437400 2.179348 4.439250 4.839268 6.063397 8.083184 8.668012 10.085244 2.481916 5.011515 10.331906 0.000000 4.818168 6.006359 6.851812 4.669396 6.213646 3.452297 6.777932 8.263628 7.106336 8.960066 3.919274 2.169985 8.458672 3.437081 1.095730 2.180172 6.433790 7.043277 7.778579 8.921470 6.923658 10.050920 5.011687 2.503373 9.256032 4.345932 0.000000 6.142803 6.481087 7.687927 5.412107 7.475738 3.949072 6.722931 9.066509 8.632320 10.047511 3.444588 3.443900 9.859205 2.182550 2.184070 1.095490 6.164606 6.742804 7.778599 9.472419 8.702062 11.097582 4.336832 4.350015 10.794771 2.514654 2.516204 0.000000 C15H12O 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 0 196.15989999999994 AuxInfo=1/0/N:7,16,14,15,10,13,11,12,8,9,2,6,3,5,4,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s8;s6;s6;s9s10;s11;s12;s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4787059 0.2954951 0.2477201 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6602 LenP2D= 22325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.927497005107 -652.983092010061 -0.055595004954 -653.080925455823 -0.097833445762 -652.772145032221 0.308780423602 -653.120688677279 -0.348543645057 -653.149242223803 -0.028553546524 -653.150007128619 -0.000764904817 -653.150033976902 -0.000026848282 -653.150038238324 -0.000004261423 -653.150090775959 -0.000052537634 -653.150090545771 0.000000230188 -653.150091030045 -0.000000484274 -653.150091091809 -0.000000061764 -653.150091108543 -0.000000016734 -653.150091109128 -0.000000000585 -653.150091109176 -0.000000000048 -653.150091109174 0.000000000002 -653.150091109 17 6.497806468455e+02 -3.450548188865e+03 1.181443576574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. 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. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 9.24D+02 2.58D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.30D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 8.03D-01 9.46D-02. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 3.55D-04 1.68D-03. 61 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 4.59D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 6.02D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 1.61D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.947 -3.218 165.729 -0.531 -3.491 69.341 580.332 -27.057 362.291 -2.911 -10.015 107.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.900S 2017-09-20T04:14:39.000+02:00 -18.81884 -9.96284 -9.95912 -9.92673 -9.92028 -9.91531 -9.91203 -9.91089 -9.91057 -9.90980 -9.90963 -9.90886 -9.90838 -9.90656 -9.90589 -9.90372 -1.00726 -0.78427 -0.77943 -0.74268 -0.70236 -0.68007 -0.67471 -0.66053 -0.63364 -0.58053 -0.55672 -0.53863 -0.52800 -0.51131 -0.47045 -0.44726 -0.44279 -0.42822 -0.40575 -0.40066 -0.39869 -0.39389 -0.37602 -0.37406 -0.36900 -0.36796 -0.34756 -0.33333 -0.32954 -0.32383 -0.30909 -0.30711 -0.30452 -0.29053 -0.26067 -0.24195 -0.22928 -0.21121 -0.18497 -0.07428 -0.03985 -0.03114 -0.01875 0.02691 0.06394 0.08252 0.09454 0.10443 0.10915 0.11161 0.12364 0.13018 0.13373 0.13784 0.14210 0.14852 0.15156 0.16495 0.16880 0.17468 0.19647 0.20660 0.21573 0.21964 0.22534 0.22855 0.23450 0.24234 0.25577 0.26261 0.27175 0.27801 0.27995 0.28382 0.29649 0.30864 0.33095 0.33471 0.33834 0.34144 0.34521 0.34854 0.35169 0.36077 0.36504 0.37749 0.38273 0.38676 0.38885 0.38997 0.39369 0.40224 0.40534 0.41332 0.41972 0.42797 0.43310 0.43862 0.45116 0.45555 0.48132 0.48321 0.48984 0.50673 0.51363 0.53976 0.56434 0.57739 0.58687 0.59134 0.61108 0.62200 0.62679 0.63695 0.66254 0.68261 0.69513 0.70314 0.72132 0.76437 0.77755 0.78511 0.86529 0.87041 0.89484 0.91540 0.92077 0.94188 0.94885 0.96406 0.98152 0.99036 1.01945 1.04891 1.05571 1.08510 1.09815 1.10380 1.12758 1.14233 1.15067 1.18177 1.20943 1.22112 1.23731 1.26595 1.31000 1.33785 1.40376 1.45191 1.50131 1.78928 22.26298 22.42556 22.49250 22.53868 22.55215 22.56974 22.59302 22.61855 22.63699 22.67428 22.68501 22.70636 22.75727 22.78071 22.80625 41.54906 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.293154 0.156392 0.168297 0.138502 0.189293 0.309921 -0.822715 -0.407762 -0.351457 -0.244097 -0.382076 -0.372851 -0.219454 -0.244794 -0.231473 -0.244458 0.245983 0.239141 0.235419 0.235405 0.251303 0.224046 0.244825 0.264540 0.227790 0.226061 0.227334 0.230040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.293154 0.156392 0.168297 0.138502 0.189293 0.309921 -0.102173 -0.172357 -0.100154 -0.020051 -0.137250 -0.108312 0.008337 -0.018733 -0.004139 -0.014418 0.00000 5.82521044e-02 5.14382177e-01 4.57909686e-02 3.04947163e+02 -3.21776866e+00 1.65728658e+02 -5.31292717e-01 -3.49104646e+00 6.93412762e+01 -6.0691 -0.0004 -0.0003 0.0005 3.9229 8.0168 29.6858 61.7977 110.0104 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 29.5389 61.7937 110.0066 147.7980 171.6335 189.7336 253.1125 287.4160 294.2335 313.7396 347.1332 404.7879 429.7079 494.8848 521.0874 570.6102 571.8364 574.6558 615.3216 658.5011 668.6104 697.8524 702.1457 750.0457 759.0517 776.0584 796.0523 850.9690 855.1230 855.8645 925.1790 935.5018 974.9580 980.2626 986.7548 997.2069 998.4280 1007.1681 1036.2398 1037.7556 1053.9052 1065.4597 1099.5553 1113.9994 1163.6336 1174.3618 1191.0062 1197.4733 1258.0115 1292.8761 1322.2934 1368.2381 1381.3890 1402.9970 1412.4948 1432.8397 1442.3039 1464.1854 1477.0320 1482.5139 1486.7014 1576.8517 1590.4598 1595.7913 1616.9191 1622.9840 2973.1237 3052.7032 3082.3227 3127.3116 3129.9804 3138.1195 3143.3711 3156.7330 3159.1794 3171.3014 3174.8416 3178.2904 3.1889 5.4962 4.5159 2.7295 1.9886 1.8825 2.6434 5.6695 5.2730 5.0264 4.2981 2.8318 3.0339 3.5374 5.3235 5.8708 4.0637 5.3615 6.4191 4.6663 6.5912 1.8423 5.3346 2.0490 1.8936 1.9388 4.4745 1.2935 1.5764 3.5294 1.4384 1.3783 1.3042 1.4130 5.3886 3.2982 1.3652 2.1981 1.9677 1.5345 2.4902 3.2553 1.8551 1.6641 1.1779 1.0529 1.7982 1.3346 2.2592 2.1008 1.4117 3.0742 6.0539 1.3291 4.3467 2.5556 2.6742 2.0827 1.1708 1.7048 1.4623 5.7878 7.3326 7.6994 6.3217 7.8057 1.0392 1.0954 1.0986 1.0850 1.0857 1.0896 1.0905 1.0950 1.0956 1.0948 1.0988 1.0971 0.0016 0.0124 0.0322 0.0351 0.0345 0.0399 0.0998 0.2759 0.2690 0.2915 0.3052 0.2734 0.3301 0.5104 0.8517 1.1262 0.7829 1.0432 1.4319 1.1922 1.7361 0.5286 1.5496 0.6792 0.6428 0.6880 1.6706 0.5519 0.6792 1.5232 0.7254 0.7107 0.7304 0.8000 3.0913 1.9324 0.8018 1.3137 1.2449 0.9737 1.6296 2.1773 1.3214 1.2167 0.9397 0.8556 1.5028 1.1275 2.1066 2.0689 1.4543 3.3909 6.8064 1.5414 5.1096 3.0913 3.2776 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