Gaussian 09 GINC-KIMIK2030 CBGUSER 000092613 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1581999999999 0 1 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-883.inp" -scrdir="/scratch/" chk=000092613.chk nprocshared=4 mem=7GB #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 000092613 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 11 12 27 13 28 14 29 8 9 10 8 11 12 9 11 13 15 16 17 18 14 19 20 21 22 23 24 25 26 1.6977 1.4145 0.9724 1.4145 0.9723 1.4221 0.9724 1.4555 1.4554 1.4623 1.4646 1.4234 1.4676 1.4647 1.4234 1.4677 1.0962 1.0978 1.0977 1.0909 1.5193 1.0985 1.0976 1.0921 1.0949 1.0948 1.0921 1.0949 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 12 13 14 8 8 9 8 8 11 9 9 11 5 5 5 6 6 15 5 5 5 7 7 17 5 5 5 14 14 19 1 1 6 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 10 10 25 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 29 9 10 10 11 12 12 11 13 13 6 15 16 15 16 16 7 17 18 17 18 18 14 19 20 19 20 20 6 7 7 6 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 107.1509 107.1554 107.6026 107.7556 110.5902 110.591 121.4821 114.1045 123.6208 121.4874 114.0668 123.6853 110.3711 109.0737 112.8582 108.2679 107.831 108.3177 110.3752 112.9573 111.1607 107.8944 105.5837 108.5488 110.0015 111.936 110.2524 109.9875 108.4343 106.1068 122.731 122.7516 114.5121 109.0327 109.066 109.6354 111.5104 109.7817 107.7902 109.0324 109.6871 108.9719 110.0413 111.4476 107.6343 109.4515 107.8723 105.3014 111.3356 114.0505 108.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 29 29 29 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 8 11 11 11 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 5 5 5 19 19 19 20 20 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 21 22 7 23 24 10 25 26 6 15 16 6 15 16 7 17 18 7 17 18 14 19 20 14 19 20 5 15 16 5 15 16 1 7 1 7 2 21 22 2 21 22 5 17 18 5 17 18 1 6 1 6 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 178.9988 -59.0219 58.7876 -179.1418 -58.5813 59.0146 60.0287 -178.6861 -62.9768 -61.1808 179.9908 59.5503 177.8363 59.0079 -61.4325 61.1627 -59.7206 177.9746 -177.855 61.2617 -61.0431 -178.5946 58.8076 -59.057 62.1213 -60.4765 -178.3411 36.5934 155.9116 -87.0977 -153.2525 -33.9343 83.0564 170.646 -10.173 1.4496 -179.3694 -80.0973 159.4137 40.0237 89.8169 -30.6721 -150.0621 -36.5581 87.3008 -156.7807 153.0817 -83.0594 32.8591 -170.6649 10.1543 -1.2531 179.5661 79.9303 -40.4125 -159.7377 -90.1882 149.469 30.1438 178.468 59.3003 -63.8806 -57.792 -176.9598 59.8593 57.8289 -61.3389 175.4802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6415 LenP2D= 21084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.10D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00416 0.00543 0.00789 0.00958 0.01025 0.01092 0.01112 0.01326 0.01377 0.01454 0.01666 0.02335 0.04378 0.04452 0.04711 0.05245 0.05648 0.05732 0.05918 0.06682 0.06931 0.07003 0.07087 0.07509 0.07697 0.09330 0.09412 0.09668 0.09721 0.10886 0.11324 0.11671 0.11931 0.12882 0.13824 0.14010 0.14388 0.15295 0.16194 0.16771 0.17308 0.19097 0.21142 0.21494 0.23020 0.23869 0.24446 0.24651 0.25429 0.27131 0.30824 0.31583 0.33293 0.33783 0.33925 0.33929 0.34081 0.34108 0.34225 0.34284 0.34482 0.34625 0.34671 0.34747 0.34894 0.34983 0.35465 0.36285 0.36440 0.38001 0.38309 0.39366 0.41194 0.41778 0.43794 0.45948 0.52839 0.52939 0.53955 0.61656 RFO step: Lambda=-1.99534757D-07. 1 2 3 0.00173309 0.00000214 0.00000000 0.00000186 0.00000091 0.00000091 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.32252 2.73539 1.88918 2.73636 1.88979 2.77462 1.87196 2.77731 2.77809 2.79696 2.79900 2.60625 2.80599 2.79468 2.60860 2.80386 2.08597 2.11801 2.11960 2.08450 2.91982 2.11606 2.08794 2.08919 2.07992 2.08011 2.08911 2.07909 2.09868 1.85381 1.85248 1.91225 1.93240 1.99552 1.99123 2.13032 2.05378 2.08192 2.11879 2.06245 2.08270 1.91513 1.89439 1.97275 1.89319 1.89971 1.88700 1.91649 1.95995 1.90418 1.90654 1.89076 1.88446 1.95256 1.95602 1.89819 1.91535 1.87779 1.85982 2.11201 2.11079 2.06006 1.98445 1.94502 1.84650 1.87245 1.87794 1.93724 1.98524 1.84598 1.94432 1.87787 1.87290 1.93727 1.93623 1.83716 1.93984 1.91400 1.94251 1.89054 -1.26901 0.84980 2.95711 1.26463 -2.96147 -0.85482 1.18752 -3.02665 -0.98365 -0.97285 -3.03894 1.15105 3.03199 0.96589 -1.12730 0.99528 -1.12961 3.06504 -3.00730 1.15099 -0.93754 -2.60016 1.52321 -0.52842 1.43389 -0.72593 -2.77756 0.54870 2.61553 -1.61837 -2.79249 -0.72566 1.32363 2.97689 -0.13742 0.03801 -3.07631 -1.71684 2.40757 0.32199 1.23088 -0.92790 -3.01348 -0.58936 1.56714 -2.66737 2.76320 -1.36348 0.68518 -2.95630 0.15803 -0.02807 3.08627 1.70052 -0.33808 -2.42391 -1.23459 3.01000 0.92417 3.09587 1.07391 -1.01767 -1.00481 -3.02677 1.16484 1.01207 -1.00989 -3.10147 -0.00010 0.00000 -0.00001 0.00006 -0.00007 0.00002 0.00000 0.00002 0.00004 0.00005 -0.00003 0.00003 -0.00006 -0.00002 -0.00001 -0.00011 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00012 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00005 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00007 0.00000 0.00011 -0.00009 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00006 -0.00005 -0.00001 0.00001 -0.00002 -0.00021 0.00001 -0.00001 -0.00005 -0.00009 0.00003 -0.00005 0.00002 0.00004 0.00004 0.00002 -0.00008 0.00011 -0.00004 -0.00008 0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00007 0.00001 0.00002 0.00005 0.00000 -0.00004 -0.00007 0.00004 0.00002 0.00012 -0.00012 0.00001 0.00019 0.00013 -0.00023 -0.00001 -0.00014 0.00005 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00009 -0.00005 0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00015 0.00037 0.00036 -0.00004 -0.00009 0.00001 0.00006 0.00011 0.00016 0.00007 -0.00001 0.00008 0.00016 0.00008 0.00017 0.00003 -0.00004 -0.00002 -0.00012 -0.00019 -0.00017 -0.00008 -0.00002 -0.00003 0.00006 0.00011 0.00011 -0.00025 -0.00022 -0.00021 -0.00019 -0.00016 -0.00015 0.00056 0.00028 0.00050 0.00023 -0.00015 -0.00043 -0.00040 -0.00011 -0.00039 -0.00036 -0.00008 -0.00006 0.00001 -0.00006 -0.00004 0.00003 -0.00037 -0.00009 -0.00037 -0.00009 0.00058 0.00064 0.00057 0.00058 0.00063 0.00057 -0.00024 -0.00026 -0.00033 -0.00026 -0.00028 -0.00035 -0.00025 -0.00027 -0.00034 -0.00033 0.00015 0.00004 0.00019 -0.00016 0.00005 -0.00001 0.00006 0.00015 0.00015 -0.00007 0.00010 -0.00017 -0.00006 0.00000 -0.00027 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00012 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00004 -0.00003 -0.00046 -0.00013 -0.00005 0.00003 0.00008 -0.00006 0.00019 -0.00008 -0.00003 0.00006 0.00006 0.00000 -0.00009 -0.00017 0.00004 0.00002 0.00023 -0.00003 0.00001 -0.00005 -0.00007 0.00011 0.00008 -0.00007 -0.00023 -0.00029 0.00037 0.00017 0.00006 -0.00007 0.00004 0.00009 -0.00012 -0.00006 -0.00038 -0.00030 0.00042 0.00024 0.00009 -0.00009 -0.00015 -0.00017 0.00026 0.00009 0.00007 0.00017 0.00000 -0.00009 0.00001 -0.00009 0.00000 0.00188 0.00210 0.00181 -0.00064 -0.00046 -0.00056 0.00111 0.00121 0.00117 0.00010 0.00023 0.00036 0.00008 0.00020 0.00033 -0.00001 -0.00013 0.00004 0.00008 -0.00003 0.00014 0.00301 0.00317 0.00319 0.00294 0.00310 0.00312 -0.00011 -0.00035 -0.00025 0.00036 0.00012 0.00022 0.00041 0.00012 -0.00006 -0.00035 -0.00179 -0.00158 -0.00204 -0.00131 -0.00110 -0.00156 0.00005 0.00007 0.00008 -0.00055 -0.00054 -0.00052 -0.00039 -0.00009 0.00023 0.00052 -0.00011 -0.00004 -0.00032 -0.00071 -0.00064 -0.00091 -0.00020 -0.00030 -0.00026 -0.00061 -0.00071 -0.00067 -0.00057 -0.00067 -0.00063 -0.00025 0.00019 0.00009 0.00020 -0.00014 0.00009 0.00001 0.00010 0.00014 0.00017 -0.00014 0.00011 -0.00006 -0.00015 -0.00003 -0.00024 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00014 0.00003 -0.00002 -0.00009 -0.00009 -0.00006 0.00005 -0.00005 -0.00067 -0.00012 -0.00006 -0.00002 0.00000 -0.00003 0.00014 -0.00005 0.00001 0.00011 0.00008 -0.00008 0.00002 -0.00021 -0.00004 0.00006 0.00022 -0.00004 -0.00003 -0.00005 -0.00013 0.00018 0.00009 -0.00006 -0.00018 -0.00029 0.00034 0.00010 0.00010 -0.00005 0.00015 -0.00002 -0.00012 0.00014 -0.00025 -0.00053 0.00040 0.00010 0.00014 -0.00010 -0.00018 -0.00015 0.00024 0.00005 0.00016 0.00011 0.00001 -0.00010 0.00006 -0.00012 0.00005 0.00203 0.00247 0.00217 -0.00067 -0.00055 -0.00055 0.00117 0.00131 0.00133 0.00017 0.00022 0.00044 0.00024 0.00028 0.00050 0.00001 -0.00017 0.00002 -0.00004 -0.00022 -0.00003 0.00293 0.00315 0.00316 0.00299 0.00321 0.00322 -0.00036 -0.00057 -0.00046 0.00017 -0.00004 0.00006 0.00097 0.00040 0.00044 -0.00013 -0.00194 -0.00200 -0.00245 -0.00142 -0.00148 -0.00192 -0.00003 0.00001 0.00009 -0.00062 -0.00058 -0.00050 -0.00076 -0.00018 -0.00014 0.00043 0.00047 0.00059 0.00025 -0.00012 0.00000 -0.00034 -0.00045 -0.00056 -0.00059 -0.00087 -0.00099 -0.00101 -0.00082 -0.00094 -0.00096 3.32227 2.73558 1.88927 2.73656 1.88965 2.77471 1.87197 2.77741 2.77822 2.79713 2.79886 2.60636 2.80593 2.79453 2.60856 2.80362 2.08599 2.11804 2.11961 2.08451 2.91985 2.11591 2.08797 2.08918 2.07982 2.08002 2.08905 2.07914 2.09863 1.85314 1.85236 1.91219 1.93238 1.99551 1.99120 2.13046 2.05372 2.08193 2.11890 2.06254 2.08262 1.91515 1.89418 1.97271 1.89325 1.89993 1.88696 1.91646 1.95990 1.90404 1.90672 1.89085 1.88440 1.95238 1.95573 1.89853 1.91545 1.87789 1.85977 2.11216 2.11076 2.05995 1.98458 1.94476 1.84597 1.87285 1.87804 1.93738 1.98515 1.84581 1.94417 1.87811 1.87295 1.93743 1.93634 1.83717 1.93974 1.91406 1.94239 1.89059 -1.26697 0.85227 2.95929 1.26395 -2.96202 -0.85538 1.18869 -3.02534 -0.98232 -0.97267 -3.03872 1.15149 3.03222 0.96617 -1.12680 0.99529 -1.12978 3.06506 -3.00734 1.15077 -0.93757 -2.59723 1.52636 -0.52526 1.43688 -0.72272 -2.77433 0.54834 2.61497 -1.61883 -2.79233 -0.72570 1.32369 2.97786 -0.13703 0.03845 -3.07644 -1.71878 2.40557 0.31954 1.22946 -0.92938 -3.01540 -0.58939 1.56715 -2.66728 2.76258 -1.36406 0.68469 -2.95706 0.15785 -0.02821 3.08669 1.70099 -0.33749 -2.42366 -1.23471 3.00999 0.92382 3.09542 1.07334 -1.01826 -1.00568 -3.02776 1.16382 1.01125 -1.01083 -3.10243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.007368 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.653072e-07 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 11 12 27 13 28 14 29 8 9 10 8 11 12 9 11 13 15 16 17 18 14 19 20 21 22 23 24 25 26 1.7582 1.4475 0.9997 1.448 1.0 1.4683 0.9906 1.4697 1.4701 1.4801 1.4812 1.3792 1.4849 1.4789 1.3804 1.4837 1.1038 1.1208 1.1216 1.1031 1.5451 1.1198 1.1049 1.1056 1.1006 1.1007 1.1055 1.1002 1.1106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 12 13 14 8 8 9 8 8 11 9 9 11 5 5 5 6 6 15 5 5 5 7 7 17 5 5 5 14 14 19 1 1 6 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 10 10 25 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 29 9 10 10 11 12 12 11 13 13 6 15 16 15 16 16 7 17 18 17 18 18 14 19 20 19 20 20 6 7 7 6 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 106.2153 106.1393 109.564 110.7183 114.3346 114.089 122.0584 117.6726 119.2853 121.3979 118.1699 119.3298 109.7288 108.5403 113.0303 108.4717 108.8454 108.1174 109.8066 112.2969 109.1012 109.2367 108.3329 107.9715 111.8737 112.0715 108.7584 109.7416 107.5896 106.5598 121.0091 120.9391 118.033 113.7003 111.4413 105.7966 107.2834 107.598 110.9955 113.746 105.7671 111.4015 107.5938 107.3094 110.9974 110.9376 105.2615 111.1447 109.664 111.2977 108.3198 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 29 29 29 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 8 11 11 11 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 5 5 5 19 19 19 20 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 21 22 7 23 24 10 25 26 6 15 16 6 15 16 7 17 18 7 17 18 14 19 20 14 19 20 5 15 16 5 15 16 1 7 1 7 2 21 22 2 21 22 5 17 18 5 17 18 1 6 1 6 3 23 24 3 23 24 4 25 26 4 25 26 4 25 -72.7087 48.6897 169.43 72.4579 -169.6797 -48.9778 68.0398 -173.4145 -56.3588 -55.74 -174.1184 65.9503 173.72 55.3417 -64.5897 57.0253 -64.722 175.6138 -172.3059 65.9468 -53.7173 -148.9779 87.2735 -30.2761 82.156 -41.5926 -159.1422 31.438 149.8589 -92.7256 -159.998 -41.5772 75.8384 170.5633 -7.8738 2.1777 -176.2594 -98.3676 137.9436 18.4485 70.5242 -53.1645 -172.6597 -33.7677 89.7907 -152.8293 158.3198 -78.1219 39.2582 -169.3838 9.0545 -1.6083 176.83 97.4326 -19.3707 -138.8799 -70.7366 172.46 52.9508 177.3801 61.5304 -58.3082 -57.5713 -173.421 66.7404 57.9874 -57.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1581999999999 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676732 0.000000 3.683483 5.916099 0.000000 8.098639 7.809792 6.850907 0.000000 4.521387 4.435272 4.433966 3.685815 0.000000 2.742571 2.347050 4.437474 6.050471 2.397396 0.000000 2.742831 4.433738 2.347093 5.562549 2.397456 2.394463 0.000000 4.094946 3.057186 4.822654 4.799778 1.455465 1.464602 2.788356 0.000000 4.095228 4.821030 3.054992 4.179982 1.455414 2.788461 1.464652 2.351295 0.000000 5.960864 5.416521 5.414059 2.401972 1.462319 3.696432 3.696498 2.398700 2.398670 0.000000 1.697731 3.250406 3.254386 6.435646 2.836319 1.423422 1.423414 2.519650 2.519753 4.265761 0.000000 3.160897 1.414472 5.665571 7.187920 3.678197 1.467637 3.784976 2.460638 4.243572 4.811340 2.548233 0.000000 3.162781 5.662103 1.414505 6.293977 3.677243 3.785433 1.467661 4.243576 2.460177 4.810359 2.549017 5.084141 0.000000 6.733259 6.792447 5.633414 1.422081 2.442621 4.838939 4.195662 3.742043 2.880034 1.519277 5.096484 6.074106 4.953456 0.000000 4.820425 3.206097 5.901840 4.908450 2.088727 2.086440 3.780747 1.096199 3.311042 2.627943 3.372656 2.522067 5.240450 4.024629 0.000000 4.468816 2.953489 4.810650 5.015646 2.136532 2.082015 3.188442 1.097765 2.632943 2.704519 2.984905 2.882523 4.549568 4.115341 1.778523 0.000000 4.471250 4.811682 2.951848 4.401961 2.137638 3.191672 2.082833 2.635726 1.097712 2.704578 2.987346 4.552053 2.882860 3.318571 3.646081 2.438950 0.000000 4.782074 5.891896 3.152961 3.830818 2.110583 3.770572 2.047861 3.321606 1.090895 2.673295 3.343319 5.232059 2.467003 2.526282 4.169160 3.655292 1.776766 0.000000 6.301657 5.434941 5.449205 2.645187 2.131924 4.043457 4.052202 2.672555 2.685563 1.098453 4.621601 5.109228 5.123684 2.157704 2.997446 2.510994 2.525447 3.061814 0.000000 6.489659 5.506964 6.401457 2.621211 2.110550 3.993998 4.503184 2.648756 3.356109 1.097639 4.829014 4.851097 5.718773 2.137211 2.400391 3.051697 3.703710 3.685082 1.755109 0.000000 2.760195 2.050038 5.876903 7.999187 4.412521 2.126518 4.097292 3.383064 4.846652 5.663195 2.724175 1.092111 5.219059 6.807095 3.476300 3.891013 5.258326 5.758771 6.054762 5.727871 0.000000 4.148882 2.059208 6.527844 7.012227 3.790601 2.107227 4.468446 2.583594 4.682049 4.715666 3.388295 1.094889 5.844962 6.014337 2.163158 3.123223 5.057714 5.621591 5.087806 4.507382 1.766965 0.000000 4.148434 6.526965 2.059831 5.819896 3.793801 4.470254 2.110451 4.685652 2.589605 4.720102 3.389469 5.845884 1.094831 4.523495 5.623878 5.060422 3.130665 2.116931 5.113292 5.662877 6.027490 6.484926 0.000000 2.758096 5.869139 2.048915 7.202566 4.412283 4.095595 2.125790 4.845482 3.383051 5.663341 2.722253 5.216446 1.092137 5.823408 5.773953 5.253862 3.890614 3.424307 6.067214 6.485599 5.120280 6.026320 1.765183 0.000000 6.743971 7.074533 5.961924 2.043716 2.709825 4.974506 4.346968 4.057650 3.273877 2.171955 5.189904 6.165010 5.055755 1.094884 4.230461 4.668782 3.979297 2.827417 3.076784 2.496933 6.776347 6.040931 4.544528 5.780551 0.000000 6.631098 7.092312 4.961406 2.008318 2.783673 5.085502 3.934508 4.138421 2.632646 2.202657 5.064967 6.444221 4.412547 1.091640 4.658031 4.395893 2.957604 1.972783 2.549476 3.080529 7.130064 6.557447 3.862605 5.351539 1.774487 0.000000 4.292254 0.972364 6.823661 8.600390 5.285562 3.180806 5.344356 3.884535 5.762241 6.220992 4.091996 1.938400 6.552633 7.622248 3.835255 3.817385 5.777358 6.825274 6.256038 6.194713 2.275224 2.283629 7.429990 6.678676 7.861586 7.984927 0.000000 4.297244 6.822428 0.972266 7.461418 5.284570 5.347132 3.180810 5.763691 3.883377 6.219307 4.094707 6.554955 1.938411 6.272756 6.834294 5.776496 3.816873 3.782349 6.273610 7.229831 6.684985 7.430361 2.283121 2.273849 6.551035 5.504875 7.709226 0.000000 8.264647 7.778235 6.803055 0.972443 3.904325 6.192099 5.710273 4.876201 4.259704 2.553896 6.589557 7.324355 6.438623 1.950479 5.054910 4.875065 4.232953 4.004160 2.370253 2.885407 8.204874 7.203521 6.035653 7.420384 2.843891 2.257865 8.584456 7.429122 0.000000 0.7733949 0.3802150 0.2733816 -14.03746 -14.01827 -10.00430 -9.98197 -9.98098 -9.96870 -9.96782 -9.95172 -9.93931 -7.61743 -5.64133 -5.63319 -5.62827 -0.96562 -0.96194 -0.95837 -0.92479 -0.85779 -0.84443 -0.70848 -0.68522 -0.67019 -0.63919 -0.60039 -0.59274 -0.56633 -0.50651 -0.49684 -0.48968 -0.48457 -0.47332 -0.45983 -0.45095 -0.42674 -0.42274 -0.41941 -0.41518 -0.39038 -0.38776 -0.37844 -0.35862 -0.33820 -0.32443 -0.30758 -0.29839 -0.29793 -0.28357 -0.23056 -0.22550 -0.22380 -0.21355 -0.19953 -0.17649 -0.16473 -0.03871 0.02508 0.04189 0.04413 0.05679 0.06740 0.08575 0.08925 0.09394 0.09987 0.11136 0.12129 0.12531 0.13117 0.13513 0.14567 0.15063 0.15439 0.16144 0.16278 0.18005 0.18263 0.20027 0.20292 0.20933 0.22576 0.23404 0.24180 0.24954 0.26226 0.27593 0.28265 0.29280 0.30792 0.31802 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 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 29 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 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0.80422 0.69421 0.35378 0.89526 0.78765 1.13231 0.85949 0.94668 0.89220 1.20700 1.17224 1.08603 0.38798 0.37339 0.35578 1.13231 0.85949 0.94668 0.89232 1.35301 1.02859 1.08368 0.51236 0.25250 0.35149 1.13229 0.85954 0.94491 0.89168 1.09147 1.33311 1.04138 0.36065 0.51970 0.24572 1.15939 0.83075 0.83794 0.75742 0.90910 0.90702 1.21497 0.05906 0.02039 0.36628 1.15915 0.83117 0.81771 0.67312 0.96516 0.93277 1.18643 0.06941 0.06635 0.39557 1.15915 0.83117 0.81722 0.67629 0.95586 0.94194 1.18635 0.04141 0.09849 0.39355 1.17430 0.81413 0.74154 0.62401 0.77649 0.91015 0.95138 0.01778 0.12447 0.19189 1.17428 0.81412 0.74016 0.63230 0.82855 0.86651 0.94799 0.08067 0.05435 0.18390 1.17428 0.81413 0.73616 0.60848 0.80875 0.93136 0.92440 0.04702 0.16707 0.17881 1.17459 0.81433 0.78030 0.45413 0.90856 0.81234 0.76863 0.05874 0.14714 0.24101 1.17435 0.81431 0.75398 0.58809 0.91667 0.86931 0.80994 0.18142 0.14492 0.06639 1.17435 0.81431 0.75356 0.58917 1.00291 0.78504 0.80807 0.21526 0.11427 0.06500 1.17432 0.81419 0.74566 0.59795 0.74375 0.91560 0.96284 0.05549 0.12317 0.23038 0.52051 0.25287 0.51837 0.24707 0.51822 0.24910 0.52413 0.25405 0.51970 0.30132 0.51563 0.22920 0.51640 0.23187 0.52485 0.27953 0.52501 0.28018 0.51638 0.23071 0.51767 0.23269 0.52735 0.27351 0.49750 0.15134 0.49756 0.15126 0.49981 0.16471 -3.0543 -0.9525 0.6876 3.2725 -111.5046 -65.2028 -96.0229 -12.2271 -9.7310 -1.0209 -20.5945 25.7073 -5.1128 -12.2271 -9.7310 -1.0209 -2.8007 14.0672 13.2219 22.5152 -34.4529 41.3764 -40.6122 -7.6549 -4.4563 7.8161 -3745.4412 -1022.7434 -276.1883 -247.2985 -110.9699 -101.7586 35.6247 53.1301 13.4114 -664.5934 -541.7935 -314.8841 -8.0143 24.7542 -11.7505 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 0 206.1581999999999 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231360 0.000000 3.229911 5.438945 0.000000 8.247733 8.296531 7.789687 0.000000 4.554276 4.699943 4.703683 3.794869 0.000000 2.737123 2.455193 4.349620 6.122023 2.413197 0.000000 2.737229 4.344240 2.455314 5.823452 2.412813 2.365830 0.000000 4.124388 3.401639 4.985387 4.896741 1.469687 1.481170 2.819476 0.000000 4.116024 4.957108 3.398337 4.520996 1.470101 2.806251 1.478883 2.418655 0.000000 6.030163 5.868062 5.866453 2.482850 1.480088 3.762271 3.757685 2.478577 2.475489 0.000000 1.758204 3.107323 3.110737 6.535822 2.803791 1.379170 1.380409 2.502903 2.493941 4.275347 0.000000 3.019193 1.447506 5.384367 7.288748 3.764889 1.484864 3.727893 2.538014 4.282657 4.969664 2.471924 0.000000 3.019021 5.381163 1.448021 6.754774 3.762323 3.727191 1.483739 4.296912 2.541724 4.960758 2.472557 4.941799 0.000000 6.825061 7.137772 6.491595 1.468267 2.506396 4.839005 4.424230 3.771324 3.222569 1.545104 5.141239 6.087301 5.383499 0.000000 4.830357 3.702978 6.040337 4.838626 2.100037 2.109118 3.786583 1.103846 3.365724 2.686337 3.338816 2.668058 5.268951 3.867104 0.000000 4.552125 3.334317 5.088433 5.270536 2.169107 2.126625 3.302810 1.120801 2.773992 2.833630 3.039928 2.930354 4.685498 4.319694 1.801143 0.000000 4.528789 5.017422 3.354035 4.895923 2.161135 3.261348 2.130310 2.753798 1.121643 2.829922 3.015507 4.633391 2.959554 3.807017 3.772635 2.638715 0.000000 4.831986 6.021222 3.673168 4.156250 2.106957 3.788004 2.104772 3.370550 1.103067 2.678685 3.340203 5.272580 2.658656 2.887742 4.187025 3.787563 1.799536 0.000000 6.473581 6.212227 5.858295 2.726547 2.165661 4.312206 4.085707 3.003365 2.655051 1.119769 4.732320 5.533756 5.163087 2.193183 3.389314 2.954675 2.564043 2.828791 0.000000 6.479111 5.818815 6.719733 2.690024 2.112635 3.940728 4.518408 2.535048 3.383953 1.104892 4.756315 4.892512 5.841649 2.154051 2.299513 2.843545 3.683986 3.737051 1.783235 0.000000 2.762792 2.118370 5.597869 7.819013 4.342925 2.098213 4.011418 3.338765 4.803981 5.621860 2.688622 1.105553 5.061225 6.549049 3.398310 3.924075 5.320383 5.687294 6.302226 5.588309 0.000000 4.104864 2.043061 6.315189 7.059178 3.892735 2.098681 4.464001 2.547158 4.724322 4.849733 3.355945 1.100644 5.799123 6.000730 2.238227 2.897801 5.058141 5.699398 5.453463 4.529943 1.818138 0.000000 4.105013 6.310640 2.043189 6.314631 3.889002 4.462787 2.097727 4.737174 2.557917 4.836988 3.356503 5.798967 1.100746 5.029072 5.692876 5.111671 2.949986 2.227099 4.946224 5.834227 5.974215 6.559837 0.000000 2.764238 5.596708 2.118297 7.319692 4.337041 4.007787 2.097548 4.809441 3.345300 5.610068 2.688124 5.060243 1.105509 5.896592 5.668714 5.360156 3.949472 3.407622 5.976453 6.430857 4.935216 5.972321 1.818206 0.000000 6.770923 7.139625 6.866379 2.053457 2.772749 4.809328 4.633610 3.898038 3.692567 2.177583 5.174063 5.937895 5.632115 1.100206 3.788102 4.659946 4.476328 3.425439 3.100668 2.465919 6.251328 5.802172 5.382737 5.956811 0.000000 6.689119 7.455261 5.944634 2.136724 2.777316 5.083083 4.125945 4.214805 2.973039 2.206182 5.085241 6.454037 4.816237 1.110574 4.542742 4.755058 3.589713 2.285531 2.594949 3.093067 6.853632 6.545185 4.282193 5.337012 1.792188 0.000000 2.545340 0.999711 4.880492 8.758443 5.026189 2.718998 4.159303 3.905308 5.023764 6.317572 2.905753 1.975572 4.962909 7.513915 4.378176 3.896757 5.092653 6.042483 6.642407 6.418858 2.283977 2.854435 5.971305 5.092473 7.528054 7.695741 0.000000 2.541206 4.879197 1.000033 8.390089 5.026974 4.161596 2.716506 5.047741 3.896040 6.314821 2.905974 4.962868 1.975318 7.045498 6.059042 5.154611 3.897211 4.351872 6.388477 7.063434 5.089441 5.972332 2.854528 2.284435 7.327093 6.601989 4.194406 0.000000 8.547810 8.582350 7.755317 0.990598 4.097270 6.476056 6.002291 5.207949 4.598831 2.734734 6.821134 7.698823 6.847933 2.027603 5.289388 5.403435 4.767781 4.192440 2.561233 3.077808 8.311836 7.514793 6.327215 7.527158 2.886617 2.390712 9.021678 8.422959 0.000000 0.8597556 0.3454274 0.2642735 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6418 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1062.52934890691 -1062.60507902620 -0.075730119291 -1062.72592542811 -0.120846401905 -1062.71374726951 0.012178158596 -1062.74234800487 -0.028600735362 -1062.74669795238 -0.004349947504 -1062.74672289838 -0.000024945997 -1062.74673341759 -0.000010519211 -1062.74663276802 0.000100649565 -1062.74663274661 0.000000021411 -1062.74663305286 -0.000000306249 -1062.74663323938 -0.000000186517 -1062.74663328159 -0.000000042214 -1062.74663328298 -0.000000001393 -1062.74663328306 -0.000000000075 -1062.74663328307 -0.000000000017 -1062.74663328 16 1.059468515446e+03 -4.682293737722e+03 1.469930836027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20166941e+00 -3.74744567e-01 2.70524801e-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 29 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008804335 0.002616501 -0.004993201 -0.000080010 -0.000047797 0.033561142 -0.000392707 -0.000868398 0.033641422 -0.031021471 -0.014122149 -0.009845338 -0.001429534 -0.003404972 0.000261301 0.011872827 0.005927415 -0.009935508 0.015337082 -0.000180922 -0.009246525 0.006586735 -0.004209159 -0.007937842 0.009744072 0.011107896 -0.007739442 0.001103548 0.001839937 -0.012038947 -0.016830319 -0.005154940 0.002702939 -0.006136684 0.022941697 -0.018114923 0.008657752 -0.022434827 -0.018708178 0.001504562 0.005350448 -0.002742986 -0.001639948 -0.004770081 -0.001262380 -0.003802503 -0.001005835 0.014670073 -0.004292110 -0.001979200 0.015072412 -0.006246357 0.001908088 -0.000902495 -0.001768761 0.001179823 0.015990276 0.000104784 -0.003723760 -0.004211093 0.002701500 0.011583565 -0.009471257 -0.012517677 -0.004298432 -0.006443774 -0.013246270 -0.003305885 -0.006397813 0.008682837 -0.008173926 -0.009724193 0.000194781 -0.001989424 -0.003648536 0.011458660 0.011288987 0.000674111 0.013555646 -0.012204258 0.005331307 0.004713691 0.017666221 0.005649093 -0.005618464 -0.001536612 0.015810356 0.033641422 0.010724534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.79162909895 -1062.79164327721 -0.000014178261 -1062.79164311531 0.000000161897 -1062.79164345357 -0.000000338265 -1062.79164347473 -0.000000021153 -1062.79164348265 -0.000000007919 -1062.79164348298 -0.000000000339 -1062.79164348299 -0.000000000005 -1062.79164348300 -0.000000000013 -1062.79164348 9 1.058734258116e+03 -4.669263498717e+03 1.463289105108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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 -88.041330 -18.778130 -18.761611 -18.761546 -14.055141 -14.055070 -14.033659 -10.020582 -9.992800 -9.992390 -9.989106 -9.988735 -9.963073 -9.955085 -7.643057 -5.667466 -5.657771 -5.654826 -0.960748 -0.944759 -0.943264 -0.924745 -0.866905 -0.857364 -0.718563 -0.689239 -0.684171 -0.648714 -0.612288 -0.605351 -0.571695 -0.519710 -0.506783 -0.483132 -0.474432 -0.467494 -0.463421 -0.459907 -0.439740 -0.429146 -0.419770 -0.410440 -0.389443 -0.389287 -0.382009 -0.371338 -0.352610 -0.342295 -0.330977 -0.302180 -0.293649 -0.286485 -0.243643 -0.238523 -0.236406 -0.221935 -0.207052 -0.199006 -0.193430 -0.055266 0.013256 0.027779 0.050855 0.058318 0.067730 0.069402 0.071798 0.083001 0.088962 0.093362 0.100459 0.110859 0.114289 0.119592 0.128931 0.132714 0.134847 0.143952 0.154417 0.162619 0.170188 0.180702 0.186237 0.194321 0.203122 0.211674 0.223138 0.241530 0.248833 0.254583 0.269124 0.280536 0.290966 0.296979 0.306939 0.314124 0.325014 0.330258 0.342784 0.349189 0.361370 0.371012 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2.763004 2.670479 2.648791 2.665046 2.772076 2.803889 2.760555 2.780329 2.842906 2.775308 2.978411 3.345572 4.122433 3.998580 3.814203 4.592606 4.723863 4.740712 13.854011 13.917660 13.846167 29.762101 57.391853 57.395476 57.401931 57.392387 57.392860 57.400502 57.384599 80.073464 80.073854 80.072558 105.852387 105.852033 105.851768 495.215945 1.058734258116D+03 PT4180.200S 2017-06-19T22:26:02.000+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 29 S O O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.021045 -0.413099 -0.412430 -0.420452 -0.062333 -0.096850 -0.101426 -0.326126 -0.322838 -0.390451 -0.159767 -0.319386 -0.321942 -0.363343 0.226619 0.234561 0.232674 0.221814 0.178980 0.255167 0.251723 0.195624 0.194807 0.252909 0.249641 0.199141 0.351164 0.351183 0.335480 0.00000 -14.05507 -14.03366 -10.02058 -9.99280 -9.99239 -9.98911 -9.98874 -9.96307 -9.95509 -7.64306 -5.66747 -5.65777 -5.65483 -0.96075 -0.94476 -0.94326 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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|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 -88.04133 -18.77813 -18.76161 -18.76155 -14.05514 -14.05507 -14.03366 -10.02058 -9.99280 -9.99239 -9.98911 -9.98874 -9.96307 -9.95509 -7.64306 -5.66747 -5.65777 -5.65483 -0.96075 -0.94476 -0.94326 -0.92475 -0.86691 -0.85736 -0.71856 -0.68924 -0.68417 -0.64871 -0.61229 -0.60535 -0.57169 -0.51971 -0.50678 -0.48313 -0.47443 -0.46749 -0.46342 -0.45991 -0.43974 -0.42915 -0.41977 -0.41044 -0.38944 -0.38929 -0.38201 -0.37134 -0.35261 -0.34229 -0.33098 -0.30218 -0.29365 -0.28649 -0.24364 -0.23852 -0.23641 -0.22194 -0.20705 -0.19901 -0.19343 -0.05527 0.01326 0.02778 0.05085 0.05832 0.06773 0.06940 0.07180 0.08300 0.08896 0.09336 0.10046 0.11086 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-36.5564 11.5015 -46.1504 42.4007 53.4655 -32.1344 -9.9200 -27.2623 12.0405 -3781.0592 -1524.6187 -283.8680 -258.3543 -211.9708 -142.8068 -49.4563 16.6722 -12.0718 -908.2371 -624.1943 -314.2437 19.2077 -49.7744 -45.4676 0 -1062.7916435 3.449E-9 4.514E-5 -5.2063802,2.3964114,2.8099688,-4.4453788,-7.6865342,-0.803149 C01 [X(C7H15N3O3S1)] -1.7102932 -0.1888816 0.3803224 @ -0.000098588 -0.000013307 0.000019251 0.000039127 -0.000068315 0.000044550 0.000087013 -0.000008936 0.000072383 -0.000014658 -0.000016182 0.000004245 -0.000017124 0.000023865 -0.000047921 -0.000052503 -0.000049738 0.000008835 -0.000049198 0.000066523 0.000004939 0.000075190 -0.000019358 -0.000024889 0.000073419 0.000044116 0.000018029 -0.000049826 -0.000035982 0.000027020 0.000183330 0.000072734 0.000022234 -0.000073589 0.000108754 -0.000105214 -0.000049877 -0.000114352 -0.000077541 0.000029885 -0.000003343 -0.000026257 -0.000013765 0.000004188 -0.000015938 -0.000010372 -0.000013279 0.000005037 -0.000010294 -0.000015355 0.000010799 -0.000008114 -0.000010617 0.000008723 0.000021642 0.000006105 -0.000025106 -0.000012618 -0.000004337 0.000015874 0.000026006 -0.000021360 0.000008117 0.000024817 0.000021200 0.000040808 0.000020300 -0.000007291 0.000026534 0.000008857 -0.000003022 0.000024964 0.000005991 0.000011314 -0.000012553 -0.000010668 -0.000007514 0.000022507 -0.000046011 0.000016994 -0.000046632 -0.000071636 0.000026088 0.000002249 -0.000006736 0.000010405 -0.000005048 206.1581999999999 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000092613 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1581999999999 0 1 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2124.inp" -scrdir="/scratch/" chk=000092613-Freq.chk nprocshared=4 mem=7GB #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 000092613 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000240 0.000082 0.093822 0.031895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.4485531634 178 408 178 59 59 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 29 29 29 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 0 206.1581999999999 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231359 0.000000 3.229911 5.438944 0.000000 8.247733 8.296531 7.789686 0.000000 4.554276 4.699942 4.703683 3.794869 0.000000 2.737122 2.455193 4.349620 6.122022 2.413196 0.000000 2.737229 4.344240 2.455314 5.823451 2.412812 2.365830 0.000000 4.124388 3.401639 4.985387 4.896741 1.469687 1.481169 2.819475 0.000000 4.116024 4.957108 3.398337 4.520995 1.470100 2.806251 1.478883 2.418655 0.000000 6.030163 5.868062 5.866453 2.482849 1.480089 3.762271 3.757685 2.478577 2.475489 0.000000 1.758204 3.107322 3.110736 6.535822 2.803791 1.379169 1.380409 2.502903 2.493941 4.275347 0.000000 3.019192 1.447506 5.384366 7.288748 3.764889 1.484865 3.727893 2.538014 4.282657 4.969665 2.471923 0.000000 3.019021 5.381163 1.448021 6.754773 3.762322 3.727191 1.483739 4.296911 2.541723 4.960757 2.472558 4.941799 0.000000 6.825061 7.137772 6.491595 1.468267 2.506396 4.839005 4.424229 3.771323 3.222569 1.545104 5.141239 6.087301 5.383499 0.000000 4.830357 3.702978 6.040337 4.838626 2.100037 2.109118 3.786583 1.103846 3.365725 2.686337 3.338815 2.668058 5.268951 3.867104 0.000000 4.552125 3.334317 5.088432 5.270536 2.169107 2.126625 3.302810 1.120801 2.773992 2.833630 3.039928 2.930354 4.685497 4.319694 1.801143 0.000000 4.528789 5.017423 3.354035 4.895922 2.161135 3.261348 2.130311 2.753798 1.121644 2.829922 3.015508 4.633391 2.959554 3.807017 3.772636 2.638715 0.000000 4.831986 6.021222 3.673168 4.156249 2.106956 3.788004 2.104772 3.370550 1.103067 2.678684 3.340203 5.272580 2.658656 2.887742 4.187025 3.787562 1.799535 0.000000 6.473581 6.212227 5.858295 2.726547 2.165661 4.312206 4.085707 3.003365 2.655051 1.119768 4.732320 5.533756 5.163087 2.193182 3.389314 2.954675 2.564043 2.828791 0.000000 6.479111 5.818815 6.719733 2.690024 2.112635 3.940728 4.518407 2.535047 3.383953 1.104892 4.756315 4.892512 5.841648 2.154051 2.299513 2.843545 3.683986 3.737050 1.783235 0.000000 2.762792 2.118370 5.597869 7.819012 4.342925 2.098214 4.011418 3.338765 4.803981 5.621860 2.688622 1.105554 5.061226 6.549049 3.398310 3.924075 5.320383 5.687294 6.302226 5.588308 0.000000 4.104864 2.043061 6.315188 7.059178 3.892735 2.098681 4.464000 2.547157 4.724322 4.849733 3.355945 1.100644 5.799123 6.000730 2.238227 2.897801 5.058142 5.699398 5.453463 4.529942 1.818138 0.000000 4.105014 6.310640 2.043190 6.314631 3.889001 4.462787 2.097728 4.737174 2.557916 4.836988 3.356503 5.798967 1.100746 5.029072 5.692876 5.111671 2.949986 2.227099 4.946223 5.834226 5.974215 6.559837 0.000000 2.764238 5.596708 2.118297 7.319691 4.337041 4.007787 2.097548 4.809441 3.345300 5.610068 2.688124 5.060243 1.105510 5.896592 5.668714 5.360157 3.949473 3.407622 5.976453 6.430857 4.935217 5.972322 1.818207 0.000000 6.770923 7.139625 6.866379 2.053457 2.772749 4.809327 4.633609 3.898038 3.692567 2.177583 5.174063 5.937895 5.632115 1.100206 3.788102 4.659945 4.476328 3.425439 3.100667 2.465918 6.251327 5.802171 5.382737 5.956811 0.000000 6.689120 7.455261 5.944634 2.136723 2.777317 5.083083 4.125945 4.214805 2.973039 2.206181 5.085241 6.454037 4.816237 1.110574 4.542742 4.755059 3.589713 2.285531 2.594949 3.093067 6.853632 6.545185 4.282193 5.337013 1.792188 0.000000 2.545340 0.999711 4.880492 8.758443 5.026188 2.718998 4.159303 3.905308 5.023764 6.317572 2.905753 1.975572 4.962909 7.513915 4.378176 3.896757 5.092654 6.042482 6.642407 6.418858 2.283977 2.854435 5.971305 5.092474 7.528054 7.695741 0.000000 2.541206 4.879197 1.000032 8.390088 5.026973 4.161596 2.716506 5.047741 3.896040 6.314821 2.905974 4.962868 1.975318 7.045498 6.059042 5.154611 3.897211 4.351872 6.388477 7.063433 5.089442 5.972332 2.854528 2.284435 7.327093 6.601989 4.194407 0.000000 8.547810 8.582350 7.755317 0.990598 4.097270 6.476056 6.002291 5.207949 4.598831 2.734734 6.821133 7.698823 6.847932 2.027603 5.289389 5.403435 4.767781 4.192439 2.561233 3.077809 8.311836 7.514793 6.327214 7.527158 2.886617 2.390712 9.021678 8.422959 0.000000 C7H15N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:10,14,8,9,12,13,11,5,6,7,4,2,3,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:7.3,14.1/rA:29S1OOONNNCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s5;s1s6s7;s2s6;s3s7;s4s10;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8597558 0.3454274 0.2642735 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= 7021 NPrTT= 34791 LenC2= 6418 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1062.59267918316 -1062.57665106984 0.016028113319 -1062.77067656325 -0.194025493403 -1062.77396454740 -0.003287984148 -1062.78902750706 -0.015062959664 -1062.79152139402 -0.002493886959 -1062.79156305091 -0.000041656892 -1062.79157226681 -0.000009215898 -1062.79166382551 -0.000091558697 -1062.79166392728 -0.000000101776 -1062.79166401913 -0.000000091849 -1062.79166417566 -0.000000156529 -1062.79166418906 -0.000000013402 -1062.79166418944 -0.000000000378 -1062.79166418948 -0.000000000036 -1062.79166418947 0.000000000005 -1062.79166419 16 1.058734240060e+03 -4.669263348079e+03 1.463288890665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 2.35D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 9.54D+01 2.03D+00. 87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 6.46D-01 8.97D-02. 87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 3.09D-04 2.23D-03. 54 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 3.29D-08 2.72D-05. 5 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 3.04D-12 1.59D-07. 1 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 6.08D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.180 0.579 131.561 -9.069 0.195 88.090 267.961 6.405 223.057 -23.179 1.027 150.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1435.400S 2017-06-19T22:32:08.000+02:00 -88.04134 -18.77813 -18.76161 -18.76155 -14.05515 -14.05506 -14.03366 -10.02059 -9.99280 -9.99240 -9.98910 -9.98873 -9.96307 -9.95508 -7.64307 -5.66747 -5.65778 -5.65484 -0.96075 -0.94476 -0.94326 -0.92474 -0.86691 -0.85737 -0.71857 -0.68924 -0.68417 -0.64871 -0.61229 -0.60536 -0.57170 -0.51971 -0.50678 -0.48313 -0.47443 -0.46749 -0.46342 -0.45991 -0.43974 -0.42915 -0.41977 -0.41044 -0.38944 -0.38929 -0.38201 -0.37134 -0.35261 -0.34230 -0.33098 -0.30218 -0.29365 -0.28648 -0.24364 -0.23853 -0.23640 -0.22194 -0.20706 -0.19901 -0.19345 -0.05526 0.01325 0.02778 0.05085 0.05831 0.06773 0.06940 0.07180 0.08299 0.08895 0.09335 0.10047 0.11086 0.11428 0.11958 0.12893 0.13271 0.13485 0.14395 0.15441 0.16262 0.17018 0.18070 0.18623 0.19431 0.20312 0.21166 0.22311 0.24152 0.24880 0.25459 0.26911 0.28053 0.29095 0.29694 0.30692 0.31411 0.32503 0.33024 0.34277 0.34919 0.36137 0.37098 0.38573 0.40105 0.40877 0.40935 0.42971 0.44637 0.45465 0.48396 0.53009 0.54452 0.58429 0.59621 0.61579 0.63218 0.63844 0.65005 0.67823 0.69380 0.70713 0.72954 0.76083 0.77294 0.78037 0.79445 0.81218 0.81596 0.81836 0.83424 0.85619 0.87830 0.88556 0.90337 0.93511 0.94119 0.95403 0.97333 0.98972 1.01376 1.02525 1.03577 1.03905 1.07352 1.07778 1.08120 1.10317 1.12869 1.15750 1.18500 1.21439 1.22313 1.29382 1.32751 1.38718 1.46910 1.49255 1.61741 1.66138 1.67090 5.16972 5.18705 5.25617 7.46703 22.37283 22.44134 22.48002 22.48810 22.51565 22.55131 22.59281 31.46917 31.49387 31.50217 41.45736 41.48574 41.48813 191.71608 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 29 S O O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.113929 -0.418403 -0.419457 -0.431238 -0.115009 -0.073276 -0.072249 -0.333406 -0.330199 -0.357697 -0.109084 -0.331872 -0.331716 -0.316859 0.240236 0.228338 0.227847 0.230089 0.188895 0.232035 0.258996 0.204846 0.202533 0.259204 0.242587 0.186804 0.357493 0.357287 0.337204 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 S O O O N N N C C C C C C C -0.113929 -0.060910 -0.062170 -0.094034 -0.115009 -0.073276 -0.072249 0.135169 0.127737 0.063233 -0.109084 0.131971 0.130020 0.112531 0.00000 -1.71998382e+00 3.42523877e-02 3.82635488e-01 1.59179766e+02 5.78926678e-01 1.31561444e+02 -9.06918110e+00 1.94686094e-01 8.80902931e+01 -8.1844 -6.4708 -0.0010 0.0013 0.0024 6.9589 27.3122 41.6108 68.1845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0770 41.4366 68.1783 70.6211 76.4569 101.7139 112.7892 152.7704 195.9957 229.8099 271.7724 282.7445 303.6213 309.4021 313.9634 334.0391 366.6043 385.3487 474.2580 496.9857 573.8581 581.9446 585.9374 619.5442 641.1529 688.2291 795.5128 880.8425 897.9414 957.9628 962.8468 966.4464 969.9358 985.0914 1015.3486 1032.4811 1043.5384 1045.1394 1069.5285 1114.7994 1118.2938 1132.7619 1189.9574 1201.9792 1224.0547 1231.1557 1269.5962 1276.9770 1282.8851 1301.1817 1330.9657 1345.8080 1351.5249 1352.3449 1373.8660 1388.7204 1400.4991 1401.5275 1428.8894 1436.2280 1454.1431 1466.4789 1474.4000 1479.8588 1492.6239 1514.0468 2832.6359 2843.4582 2866.3277 2963.7894 3016.7239 3017.9131 3039.9375 3048.9775 3050.6436 3107.0671 3108.1447 3108.8437 3410.3992 3416.8069 3561.7199 3.8055 3.9545 7.3865 2.4267 3.6442 4.4212 3.4787 6.7543 5.2653 2.5158 4.0728 4.1342 1.7843 2.0725 1.9200 2.5482 6.1673 5.5444 2.9323 4.5092 1.6395 1.3844 4.3838 3.5665 2.7363 5.1820 1.1443 4.3931 4.0795 3.4895 3.9014 3.6341 2.9149 2.1442 1.7161 2.1452 2.7776 1.8176 2.8467 2.1803 3.0549 1.6349 1.4545 1.1024 2.2226 3.3809 1.4228 1.3319 1.3045 1.2064 1.4736 1.3254 1.2883 1.2639 1.4121 1.6318 1.2650 1.1949 1.2066 1.1310 1.1993 1.1171 1.1467 1.0963 1.1114 2.2956 1.0715 1.0707 1.0711 1.0702 1.0618 1.0619 1.0887 1.0889 1.0880 1.1033 1.1034 1.0961 1.0645 1.0646 1.0664 0.0016 0.0040 0.0202 0.0071 0.0126 0.0269 0.0261 0.0929 0.1192 0.0783 0.1772 0.1947 0.0969 0.1169 0.1115 0.1675 0.4884 0.4851 0.3886 0.6562 0.3181 0.2762 0.8868 0.8066 0.6627 1.4462 0.4267 2.0083 1.9380 1.8868 2.1310 1.9999 1.6157 1.2259 1.0424 1.3474 1.7821 1.1697 1.9186 1.5965 2.2509 1.2360 1.2135 0.9384 1.9621 3.0193 1.3512 1.2796 1.2649 1.2034 1.5381 1.4144 1.3865 1.3618 1.5704 1.8542 1.4618 1.3829 1.4515 1.3745 1.4941 1.4155 1.4686 1.4145 1.4589 3.1005 5.0653 5.1004 5.1847 5.5389 5.6933 5.6984 5.9279 5.9642 5.9658 6.2757 6.2803 6.2418 7.2943 7.3227 7.9704 3.5626 5.3269 0.4432 7.8319 0.6476 5.6195 4.6547 3.9210 0.0302 5.7684 2.3458 1.0297 91.8115 14.3038 35.8082 42.6619 20.9367 3.5973 7.1798 9.1140 124.1855 87.2707 4.9556 162.6816 27.0346 27.9945 5.5067 38.7749 78.3636 84.5707 84.2562 154.5235 74.0667 30.9177 0.9254 33.8571 3.8209 48.8983 3.4705 80.6372 86.7166 25.8168 261.4699 41.4451 8.0444 2.6893 3.1206 17.1266 23.4474 13.1494 62.1616 94.0537 80.8632 44.4641 44.8574 73.1714 60.0861 50.6555 9.3385 1.0102 17.6348 6.0577 24.6089 4.4740 14.3500 221.4371 50.1616 71.8110 154.8952 55.4105 28.2276 45.5340 13.0366 16.0332 30.9045 20.3186 20.7738 24.7875 48.6680 26.8823 10.4045 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.01 0.09 -0.02 0.03 0.11 -0.09 0.04 -0.03 -0.02 0.09 0.18 0.00 -0.04 -0.15 0.03 -0.02 -0.05 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