Gaussian 09 GINC-KIMIK2075 CBGUSER 000056140 EM64L-G09RevD.01 24-May-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 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24584.inp" -scrdir="/scratch/" chk=000056140.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 000056140 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 30 12 6 8 20 7 10 11 6 7 13 14 15 16 17 18 9 12 19 21 22 23 24 25 26 27 28 29 1.3545 0.981 1.2265 1.4588 1.4558 1.0197 1.4579 1.464 1.4639 1.5297 1.5303 1.0989 1.0963 1.0962 1.0949 1.098 1.0977 1.5213 1.5195 1.0982 1.0958 1.0954 1.0961 1.0941 1.0961 1.0968 1.0957 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 12 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 9 9 12 8 8 8 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 8 20 20 10 11 11 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 9 12 19 12 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 111.9535 110.8692 109.7008 109.8994 110.623 110.6292 110.2785 112.9663 108.5429 110.8635 107.4863 111.3523 105.2341 110.1897 109.3241 112.0869 109.933 107.6461 107.6069 111.9768 111.2439 109.5721 109.0446 108.0688 106.7487 110.5846 111.7374 108.5594 110.365 107.9342 107.518 110.7556 111.2821 111.3744 107.8547 107.22 108.1845 112.0526 112.3801 110.2578 109.0347 105.0831 107.6897 110.5994 112.175 110.5696 108.3869 106.5322 108.3779 122.2999 114.7119 122.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 8 8 8 20 20 20 6 6 6 20 20 20 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 12 12 12 19 19 19 3 3 9 9 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 2 8 5 15 16 5 15 16 9 12 19 9 12 19 5 17 18 5 17 18 24 25 26 24 25 26 27 28 29 27 28 29 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 0.22 179.669 179.5669 -59.5108 59.7135 -58.8707 62.0517 -178.7241 176.9353 -59.7025 58.7018 55.4895 178.8518 -62.744 -60.8766 61.4274 179.2258 176.6194 -61.0766 56.7218 69.4343 -53.7512 -173.9002 -167.8572 68.9573 -51.1917 -177.0084 61.8545 -59.2503 60.2867 -60.8504 178.0448 -179.3095 60.1333 -56.8036 -60.2076 179.2352 62.2983 54.9078 -65.6495 177.4136 -59.2307 177.2194 61.5425 -178.9422 57.5078 -58.169 66.289 -57.261 -172.9378 -179.3738 -59.4067 61.3976 56.4736 176.4407 -62.755 -60.7595 59.2076 -179.9881 146.7421 -33.8131 -89.7714 89.6734 27.7187 -152.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5432 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.98D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00263 0.00373 0.00459 0.00512 0.00842 0.00874 0.00884 0.00949 0.01565 0.02229 0.02504 0.03494 0.03849 0.04201 0.04469 0.04812 0.05039 0.05305 0.05571 0.05670 0.05724 0.05817 0.06419 0.07060 0.07079 0.07473 0.07508 0.08440 0.08945 0.09755 0.12257 0.12321 0.12737 0.13050 0.14421 0.15975 0.15983 0.16000 0.16002 0.16009 0.16021 0.16050 0.16178 0.16342 0.17100 0.17898 0.18159 0.18533 0.20966 0.22045 0.22572 0.23027 0.24729 0.25706 0.29328 0.29570 0.30037 0.30216 0.33574 0.33838 0.33934 0.33950 0.34034 0.34047 0.34101 0.34115 0.34121 0.34148 0.34154 0.34171 0.34202 0.34270 0.34352 0.35158 0.36136 0.36522 0.36935 0.37501 0.39722 0.43375 0.44692 0.51660 0.92423 RFO step: Lambda=-1.28839821D-07. 1 2 3 0.00220443 0.00000238 0.00000000 0.00000137 0.00000022 0.00000022 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 A52 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 2.66582 1.88081 2.35567 2.79782 2.76638 1.94177 2.80660 2.78982 2.79126 2.90901 2.91475 2.09134 2.09790 2.10854 2.09017 2.12207 2.09308 2.92880 2.90460 2.11727 2.08118 2.08975 2.08614 2.08556 2.11891 2.08763 2.08815 2.11846 2.08756 1.89903 2.03826 1.96396 1.94435 1.97564 1.94799 1.94921 1.97284 1.89542 1.91780 1.89299 1.92487 1.85579 1.92387 1.97228 1.88601 1.90946 1.90000 1.87018 1.99180 1.94011 1.87138 1.89887 1.89335 1.86333 1.92593 1.93779 1.97433 1.91034 1.88169 1.83034 1.93351 1.91544 1.92063 1.89260 1.90749 1.89350 1.92806 1.97427 1.90979 1.88392 1.87968 1.88528 1.91524 1.97997 1.91410 1.88246 1.88574 1.88375 2.12137 1.91492 2.24682 -0.01130 -3.14098 -3.12975 -0.98720 1.07906 -0.84885 1.29370 -2.92322 2.92604 -1.23583 0.81644 0.63602 2.75733 -1.47358 -1.14957 1.00586 3.03641 2.91669 -1.21106 0.81949 1.05957 -1.05439 3.12612 -3.00734 1.16188 -0.94079 -3.06832 1.10812 -0.99947 0.98368 -1.12306 3.05254 -3.10486 0.99937 -1.03905 -1.00336 3.10087 1.06245 1.01987 -1.15908 3.08568 -1.01353 3.09211 1.07132 -3.11642 0.98922 -1.03157 1.14104 -1.03652 -3.05730 3.10619 -1.08762 0.99485 0.96869 3.05806 -1.14265 -1.01295 1.07643 -3.12429 3.00285 -0.12573 -1.14992 2.00468 0.86478 -2.26380 0.00015 -0.00004 -0.00018 0.00002 0.00002 -0.00002 -0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00032 -0.00001 -0.00015 0.00028 0.00025 0.00006 -0.00004 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 -0.00007 -0.00002 0.00014 -0.00016 -0.00013 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00052 -0.00034 -0.00020 0.00003 0.00002 0.00002 0.00019 -0.00019 0.00003 -0.00002 0.00006 -0.00010 0.00000 -0.00015 0.00003 0.00018 -0.00002 -0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00007 0.00000 0.00008 -0.00005 -0.00020 -0.00026 0.00011 0.00032 0.00004 0.00008 -0.00012 -0.00006 0.00003 0.00003 0.00010 0.00006 0.00005 -0.00002 -0.00012 -0.00009 0.00003 -0.00001 0.00007 -0.00004 -0.00007 0.00001 -0.00004 -0.00006 0.00010 -0.00020 -0.00059 0.00041 0.00053 0.00042 -0.00074 -0.00062 -0.00074 0.00034 0.00003 0.00028 0.00155 0.00124 0.00148 0.00079 0.00070 0.00069 0.00072 0.00063 0.00062 -0.00001 -0.00010 -0.00007 0.00005 -0.00004 0.00000 0.00026 0.00030 0.00024 0.00019 0.00022 0.00017 0.00060 0.00067 0.00062 0.00057 0.00064 0.00059 0.00036 0.00043 0.00038 0.00073 0.00082 0.00081 0.00085 0.00094 0.00093 0.00095 0.00104 0.00103 -0.00047 -0.00047 -0.00045 -0.00028 -0.00028 -0.00027 -0.00059 -0.00059 -0.00057 -0.00054 -0.00096 -0.00065 -0.00108 -0.00047 -0.00090 0.00013 -0.00006 -0.00009 0.00003 0.00008 -0.00001 -0.00009 -0.00011 -0.00006 -0.00005 -0.00003 0.00003 0.00002 0.00005 -0.00008 0.00003 0.00000 -0.00016 -0.00002 0.00005 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00015 0.00002 -0.00032 -0.00030 -0.00003 0.00007 -0.00001 -0.00007 0.00006 0.00010 -0.00009 -0.00001 0.00001 0.00001 -0.00011 0.00013 -0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00011 -0.00010 -0.00004 0.00002 -0.00009 0.00020 0.00001 0.00016 -0.00021 -0.00008 -0.00011 0.00002 0.00009 0.00009 -0.00004 -0.00005 -0.00008 0.00002 0.00003 0.00005 -0.00004 0.00002 0.00007 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00005 -0.00016 0.00011 0.00032 0.00061 0.00073 0.00065 0.00066 -0.00004 -0.00012 -0.00011 -0.00044 -0.00016 -0.00012 0.00033 0.00061 0.00065 0.00077 0.00065 0.00077 0.00076 0.00063 0.00076 -0.00040 -0.00041 -0.00047 -0.00034 -0.00035 -0.00041 0.00022 0.00017 0.00017 0.00021 0.00016 0.00016 0.00032 0.00045 0.00048 0.00020 0.00034 0.00036 0.00031 0.00044 0.00046 0.00024 0.00027 0.00032 0.00027 0.00030 0.00035 0.00031 0.00034 0.00040 0.00016 0.00022 0.00023 -0.00014 -0.00008 -0.00007 -0.00001 0.00005 0.00005 0.00006 0.00038 0.00019 0.00051 -0.00001 0.00030 0.00045 -0.00006 -0.00024 0.00031 0.00032 0.00005 -0.00013 -0.00016 -0.00008 -0.00008 -0.00004 0.00003 -0.00001 -0.00002 -0.00010 -0.00005 -0.00001 -0.00002 -0.00018 -0.00008 -0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00005 -0.00001 -0.00019 -0.00051 -0.00066 -0.00050 0.00000 0.00009 0.00001 0.00012 -0.00013 0.00013 -0.00010 0.00005 -0.00009 0.00001 -0.00026 0.00016 0.00016 -0.00003 -0.00004 -0.00005 0.00001 0.00013 -0.00014 0.00003 0.00002 -0.00001 0.00015 -0.00018 -0.00010 -0.00009 0.00024 -0.00007 0.00010 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00008 0.00009 0.00003 -0.00015 -0.00007 0.00010 -0.00002 0.00007 -0.00003 -0.00014 0.00001 0.00001 -0.00022 0.00021 0.00012 0.00001 0.00114 0.00118 0.00108 -0.00078 -0.00074 -0.00084 -0.00010 -0.00013 0.00016 0.00187 0.00184 0.00213 0.00157 0.00135 0.00146 0.00148 0.00126 0.00137 -0.00041 -0.00051 -0.00054 -0.00028 -0.00039 -0.00041 0.00048 0.00046 0.00041 0.00040 0.00038 0.00033 0.00091 0.00112 0.00110 0.00077 0.00098 0.00096 0.00066 0.00087 0.00085 0.00096 0.00109 0.00113 0.00112 0.00125 0.00128 0.00126 0.00139 0.00143 -0.00031 -0.00025 -0.00023 -0.00042 -0.00036 -0.00034 -0.00060 -0.00054 -0.00052 -0.00047 -0.00059 -0.00045 -0.00057 -0.00048 -0.00060 2.66627 1.88075 2.35543 2.79813 2.76671 1.94182 2.80647 2.78966 2.79118 2.90894 2.91471 2.09137 2.09790 2.10852 2.09007 2.12202 2.09306 2.92879 2.90442 2.11719 2.08118 2.08972 2.08614 2.08557 2.11887 2.08766 2.08816 2.11841 2.08755 1.89883 2.03775 1.96331 1.94385 1.97564 1.94808 1.94922 1.97296 1.89530 1.91793 1.89289 1.92492 1.85570 1.92388 1.97202 1.88617 1.90962 1.89997 1.87014 1.99175 1.94012 1.87152 1.89873 1.89339 1.86335 1.92592 1.93794 1.97415 1.91024 1.88160 1.83058 1.93344 1.91553 1.92060 1.89263 1.90748 1.89349 1.92808 1.97434 1.90988 1.88395 1.87953 1.88521 1.91534 1.97995 1.91417 1.88242 1.88560 1.88376 2.12138 1.91470 2.24703 -0.01118 -3.14097 -3.12860 -0.98602 1.08014 -0.84962 1.29296 -2.92406 2.92594 -1.23596 0.81660 0.63790 2.75918 -1.47145 -1.14801 1.00721 3.03787 2.91818 -1.20979 0.82087 1.05916 -1.05491 3.12559 -3.00762 1.16150 -0.94120 -3.06784 1.10858 -0.99906 0.98408 -1.12268 3.05287 -3.10394 1.00050 -1.03795 -1.00259 3.10186 1.06341 1.02053 -1.15821 3.08653 -1.01256 3.09320 1.07245 -3.11530 0.99046 -1.03028 1.14229 -1.03513 -3.05588 3.10589 -1.08786 0.99463 0.96827 3.05770 -1.14299 -1.01355 1.07588 -3.12481 3.00238 -0.12632 -1.15038 2.00411 0.86430 -2.26440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000023 0.008878 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942492e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 30 12 6 8 20 7 10 11 6 7 13 14 15 16 17 18 9 12 19 21 22 23 24 25 26 27 28 29 1.4107 0.9953 1.2466 1.4805 1.4639 1.0275 1.4852 1.4763 1.4771 1.5394 1.5424 1.1067 1.1102 1.1158 1.1061 1.123 1.1076 1.5499 1.537 1.1204 1.1013 1.1058 1.1039 1.1036 1.1213 1.1047 1.105 1.121 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A52 12 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 9 9 12 8 8 8 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 8 20 20 10 11 11 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 9 12 19 12 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 108.8063 116.7837 112.5269 111.403 113.1957 111.6117 111.6817 113.0355 108.5998 109.882 108.4603 110.2868 106.3291 110.2297 113.0031 108.0603 109.404 108.8617 107.1532 114.1217 111.1601 107.2223 108.7973 108.4812 106.7609 110.3475 111.027 113.1209 109.4546 107.8131 104.8707 110.7818 109.7464 110.0438 108.4378 109.2913 108.4898 110.4699 113.1171 109.4231 107.9406 107.698 108.0186 109.7353 113.4438 109.6699 107.8567 108.0448 107.9312 121.5455 109.7169 128.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 8 8 8 20 20 20 6 6 6 20 20 20 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 12 12 12 19 19 19 3 3 9 9 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 2 8 5 15 16 5 15 16 9 12 19 9 12 19 5 17 18 5 17 18 24 25 26 24 25 26 27 28 29 27 28 29 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 1 -0.6472 -179.965 -179.3214 -56.5626 61.8258 -48.6354 74.1234 -167.4882 167.6498 -70.808 46.7786 36.4415 157.9836 -84.4297 -65.8657 57.6316 173.9736 167.1143 -69.3884 46.9536 60.7089 -60.4122 179.1135 -172.3079 66.571 -53.9034 -175.8021 63.4905 -57.2654 56.361 -64.3465 174.8976 -177.8954 57.2598 -59.5331 -57.4882 177.6669 60.874 58.4343 -66.4106 176.7965 -58.0708 177.1646 61.3822 -178.5574 56.6779 -59.1045 65.3765 -59.3881 -175.1706 177.9716 -62.3159 57.0009 55.5018 175.2142 -65.469 -58.0378 61.6747 -179.0085 172.0509 -7.2038 -65.8857 114.8597 49.5484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261558 0.000000 3.607777 2.830013 0.000000 6.232240 5.818990 4.342807 0.000000 5.326601 4.259351 2.451163 2.477309 0.000000 3.837249 3.128042 1.458775 3.001115 1.529672 0.000000 6.085890 5.153565 3.825666 1.457920 1.530264 2.551141 0.000000 2.421702 2.417199 1.455814 5.248729 3.754208 2.400103 4.950584 0.000000 3.220803 3.233657 2.447688 6.611855 4.897459 3.750359 6.248630 1.521319 0.000000 6.948150 6.646871 4.610183 1.464018 2.912373 3.562590 2.402591 5.587698 6.771040 0.000000 7.235512 6.866207 5.730596 1.463924 3.775765 4.327034 2.402602 6.564619 7.982171 2.402503 0.000000 1.354513 1.226549 2.463125 5.635070 4.290248 2.889939 5.241379 1.519544 2.496472 6.313389 6.764428 0.000000 5.597114 4.105551 2.686865 3.398363 1.098860 2.148602 2.135355 4.035595 5.019826 3.896706 4.534292 4.416327 0.000000 5.944104 5.015093 2.680508 2.808208 1.096334 2.176321 2.182968 4.050264 4.989045 2.656229 4.165407 4.902660 1.744292 0.000000 3.877429 3.792748 2.094752 2.676960 2.164454 1.096193 2.802401 2.639847 4.030783 3.103501 3.999543 3.252263 3.060993 2.550017 0.000000 3.421201 2.523340 2.127930 3.297330 2.134061 1.094933 2.740288 2.682445 4.109954 4.213069 4.387755 2.543779 2.460107 3.057050 1.768230 0.000000 7.118266 6.014824 4.602350 2.119245 2.154958 3.486876 1.098000 5.851194 7.049899 2.684605 2.681853 6.198054 2.435112 2.491432 3.806302 3.725980 0.000000 5.833341 4.788469 4.113453 2.098281 2.142133 2.785860 1.097728 5.083796 6.450096 3.356052 2.621830 5.048176 2.424430 3.065813 3.159458 2.522712 1.762182 0.000000 2.483585 3.226814 2.084040 5.051576 4.039181 2.621678 5.066868 1.098215 2.132934 5.290111 6.334333 2.125963 4.573788 4.249532 2.382046 3.003659 6.030157 5.279691 0.000000 4.390450 3.814558 1.019702 4.474679 2.643634 2.042235 4.076932 2.041995 2.620211 4.409129 5.927113 3.348755 2.988618 2.436218 2.397752 2.966712 4.734388 4.597835 2.392050 0.000000 2.999774 3.586068 3.400528 7.363901 5.835715 4.558918 7.104117 2.167161 1.095752 7.568928 8.684057 2.722650 6.002100 5.982649 4.707102 4.786114 7.969949 7.234424 2.479575 3.630045 0.000000 4.145856 4.216556 2.718781 6.714930 5.034799 4.060539 6.437201 2.173457 1.095366 6.634409 8.139505 3.459011 5.239238 4.885482 4.223347 4.659231 7.165937 6.811764 2.477078 2.456511 1.771018 0.000000 3.710937 3.113149 2.735914 7.065864 5.075047 4.104412 6.485308 2.175189 1.096135 7.291480 8.428835 2.782183 4.956637 5.210761 4.628635 4.363291 7.198484 6.620228 3.060995 2.993767 1.764463 1.775033 0.000000 6.446627 6.213729 3.884547 2.131486 2.656521 3.101756 2.760814 4.843913 5.902426 1.094109 3.363249 5.769749 3.678416 2.149463 2.604144 3.964383 3.180257 3.749032 4.526424 3.521764 6.713457 5.664323 6.461699 0.000000 7.840914 7.308701 5.198465 2.136980 3.227968 4.233962 2.643660 6.334268 7.435772 1.096074 2.760324 7.090614 4.022289 2.810635 3.983040 4.892996 2.456846 3.660167 6.153510 4.924291 8.311871 7.245351 7.853487 1.783447 0.000000 7.399694 7.383760 5.397703 2.111471 3.937882 4.361850 3.357018 6.203701 7.389023 1.096813 2.588685 6.932000 4.958337 3.686012 3.687696 4.971110 3.657993 4.189222 5.733339 5.168494 8.096808 7.212030 8.019148 1.739142 1.770586 0.000000 7.557007 7.492098 6.307835 2.114804 4.584884 4.937585 3.360500 7.001914 8.418608 2.663881 1.095723 7.244734 5.451654 4.868824 4.388593 5.046325 3.698593 3.620341 6.607290 6.446005 9.043773 8.528696 8.977946 3.611092 3.154515 2.375423 0.000000 8.168588 7.600663 6.346134 2.134460 4.143197 4.998550 2.702541 7.329342 8.691769 2.691978 1.096142 7.588779 4.768223 4.407673 4.800535 5.120626 2.515804 3.016578 7.177007 6.466986 9.468194 8.794488 9.065826 3.743043 2.596606 2.938157 1.777595 0.000000 7.006990 6.586790 5.918281 2.114446 4.066727 4.463562 2.657903 6.652014 8.126672 3.362515 1.095738 6.602118 4.684392 4.692358 4.247445 4.249664 3.039980 2.400258 6.489473 6.288789 8.774268 8.424938 8.521194 4.212151 3.758986 3.606107 1.756285 1.777507 0.000000 0.981017 2.380066 4.348283 6.703899 5.866117 4.445074 6.497591 3.286106 4.041099 7.566258 7.580979 1.946960 6.047213 6.595981 4.562624 3.820695 7.520203 6.087408 3.441296 5.212077 3.775661 5.029271 4.364714 7.163108 8.446810 8.025745 7.926727 8.517543 7.215736 0.000000 1.6588075 0.3650930 0.3421491 -9.93745 -9.90713 -9.90239 -9.90133 -9.89897 -9.88903 -9.88068 -1.03494 -0.94360 -0.84524 -0.83849 -0.71438 -0.67805 -0.63726 -0.61760 -0.60539 -0.55271 -0.54230 -0.50514 -0.45774 -0.43775 -0.42816 -0.42725 -0.40907 -0.40421 -0.39974 -0.38836 -0.37862 -0.35509 -0.35036 -0.34750 -0.33933 -0.32934 -0.31920 -0.31850 -0.31218 -0.29174 -0.29095 -0.28328 -0.27283 -0.22333 -0.17026 -0.15553 -0.04048 0.03931 0.06388 0.08184 0.09699 0.11059 0.11180 0.12336 0.12918 0.13372 0.14906 0.15026 0.15277 0.15724 0.16520 0.16840 0.17880 0.18415 0.18859 0.18974 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0.09966 0.64587 -0.70773 -0.02486 0.10672 -0.38159 -0.07106 -0.00034 -0.06175 0.05111 -0.10205 -0.01578 0.10683 0.31041 0.05297 0.19140 -0.12010 -0.38495 0.13314 -0.38493 0.05020 -0.13182 -0.03996 0.07319 0.36781 0.43194 0.00230 -0.01225 0.02840 -0.06250 -0.00043 0.02372 -0.04626 -0.00203 0.00093 0.00151 -0.00006 -0.00306 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 14 H 1S 2S 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 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|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|30 H 1S|2S 1.13227 0.85945 0.95155 0.86142 1.22887 1.04551 1.20695 0.46130 0.23765 0.40718 1.13249 0.85919 0.97580 0.83829 1.05604 1.25732 1.08202 0.37482 0.40909 0.22480 1.15934 0.83092 0.83554 0.78514 0.92783 0.92953 1.20067 0.10037 0.09454 0.39719 1.15939 0.83091 0.83646 0.72413 1.07251 0.94503 1.00495 0.24622 0.07647 0.16053 1.17424 0.81415 0.72349 0.62980 0.86933 0.89473 0.91712 0.08217 0.16253 0.20671 1.17425 0.81423 0.73144 0.62307 0.83303 0.89219 0.93777 0.01912 0.14921 0.19496 1.17431 0.81416 0.73346 0.60721 0.90255 0.93170 0.81423 0.14889 0.20009 0.06566 1.17426 0.81411 0.73464 0.54438 0.86104 0.86040 0.91484 0.01214 0.07905 0.10988 1.17420 0.81426 0.72654 0.69465 0.89130 0.89363 0.94671 0.17277 0.17850 0.24596 1.17424 0.81431 0.73474 0.68165 0.93566 0.84002 0.92501 0.21846 0.12079 0.20703 1.17426 0.81428 0.73662 0.66987 0.85626 0.89166 0.94937 0.14078 0.16317 0.23019 1.17459 0.81388 0.81237 0.21015 0.74117 0.88435 0.83479 0.17572 0.12713 0.08296 0.51430 0.24818 0.52123 0.27724 0.52068 0.26643 0.52028 0.25032 0.52146 0.28278 0.51992 0.25720 0.51910 0.26628 0.51265 0.24501 0.51289 0.25902 0.51393 0.26921 0.50982 0.23886 0.51943 0.24736 0.51759 0.28512 0.51670 0.25941 0.51714 0.25682 0.51810 0.29205 0.51718 0.25349 0.47693 0.14172 -1.1763 0.5833 -2.0288 2.4166 -66.8380 -66.7439 -81.0924 -2.0121 -5.3216 -1.2897 4.7201 4.8142 -9.5343 -2.0121 -5.3216 -1.2897 29.4135 -25.7502 2.0190 28.2733 -16.3261 -11.2970 -9.0356 2.0274 -6.3667 4.5084 -3301.7549 -524.1701 -370.0150 -70.5098 11.9618 -86.4268 12.1012 13.6116 3.5393 -597.0387 -665.4737 -172.1267 18.0973 -19.7394 5.9262 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320344 0.000000 3.696973 2.873118 0.000000 7.051433 5.970967 4.441545 0.000000 5.778183 4.356110 2.477474 2.541108 0.000000 4.328237 3.229888 1.480543 3.063529 1.539383 0.000000 6.749250 5.267753 3.864483 1.485191 1.542419 2.570399 0.000000 2.411556 2.512799 1.463906 5.437268 3.835563 2.507662 5.073368 0.000000 2.951284 3.507576 2.474448 6.738166 4.929680 3.839230 6.323518 1.549857 0.000000 7.775137 6.910912 4.854713 1.476310 3.087862 3.739234 2.472347 5.886203 6.978666 0.000000 8.027703 6.893118 5.774091 1.477073 3.835328 4.326294 2.450205 6.684004 8.067953 2.443869 0.000000 1.410689 1.246566 2.473912 6.011224 4.480709 3.123261 5.526480 1.537047 2.520199 6.763306 7.058794 0.000000 5.920665 4.187310 2.691558 3.468915 1.106691 2.163614 2.164449 4.084576 5.041899 4.071595 4.601706 4.534966 0.000000 6.303421 5.121227 2.720455 2.857998 1.110163 2.182785 2.190644 4.106391 4.957054 2.834992 4.260988 5.053538 1.774284 0.000000 4.529527 3.914461 2.174426 2.701516 2.180822 1.115793 2.797300 2.814349 4.163589 3.245650 3.954198 3.572295 3.087897 2.559567 0.000000 3.996941 2.578061 2.104936 3.393768 2.166560 1.106068 2.802902 2.771608 4.231126 4.397886 4.384391 2.796053 2.487816 3.088828 1.787833 0.000000 7.745084 6.138383 4.654747 2.161222 2.180892 3.525387 1.122951 5.974825 7.110279 2.743616 2.810183 6.466633 2.467712 2.515420 3.829185 3.803992 0.000000 6.561919 4.905376 4.154256 2.099215 2.165401 2.813235 1.107609 5.225613 6.582263 3.398549 2.564738 5.364299 2.471510 3.091778 3.151425 2.591322 1.790303 0.000000 2.522403 3.201154 2.164822 5.289914 4.188617 2.748369 5.237204 1.120413 2.172511 5.670958 6.481779 2.121737 4.685047 4.408762 2.591846 3.055691 6.221864 5.428044 0.000000 4.462197 3.836607 1.027542 4.644148 2.639414 2.100842 4.117551 2.072854 2.538509 4.749369 6.073305 3.351486 2.890130 2.445358 2.599922 2.978429 4.758789 4.634889 2.641729 0.000000 2.603201 3.839218 3.430686 7.550981 5.900994 4.679509 7.226638 2.196859 1.101315 7.830941 8.823836 2.735913 6.042573 5.983450 4.888013 4.937562 8.075301 7.412705 2.499793 3.597835 0.000000 3.912982 4.466717 2.748970 6.713623 4.998911 4.069355 6.412006 2.187024 1.105850 6.716605 8.111460 3.481572 5.226728 4.784563 4.245037 4.702313 7.135353 6.844861 2.510650 2.406211 1.790579 0.000000 3.423271 3.484430 2.710919 7.145677 5.046288 4.165301 6.512302 2.189417 1.103937 7.431876 8.481474 2.807529 4.918004 5.095415 4.730655 4.489245 7.193148 6.731706 3.095613 2.740786 1.798581 1.793291 0.000000 7.246547 6.520524 4.154319 2.130043 2.759294 3.296537 2.746002 5.183263 6.125681 1.103632 3.400603 6.239672 3.768779 2.212860 2.818521 4.168538 3.110591 3.760180 4.993747 3.884229 7.001735 5.762137 6.588566 0.000000 8.706779 7.670744 5.565139 2.176367 3.528854 4.510519 2.791848 6.729765 7.747366 1.121277 2.807923 7.613221 4.332563 3.155875 4.203203 5.162873 2.589490 3.756734 6.625575 5.367922 8.664822 7.447502 8.095701 1.799340 0.000000 8.183003 7.556926 5.568173 2.117690 4.067652 4.458528 3.419303 6.421567 7.520872 1.104728 2.644535 7.309892 5.099876 3.830898 3.738862 5.073660 3.756343 4.207485 6.024709 5.477926 8.283992 7.213744 8.094419 1.783174 1.801114 0.000000 8.389535 7.517672 6.350887 2.122514 4.642268 4.934168 3.405824 7.121257 8.497567 2.668705 1.105003 7.552795 5.518192 4.954037 4.336258 5.043432 3.815980 3.581859 6.752031 6.619816 9.183332 8.480262 9.026595 3.648811 3.140654 2.388731 0.000000 8.973786 7.677047 6.481654 2.180835 4.284066 5.075424 2.792490 7.524720 8.855923 2.794928 1.121041 7.924043 4.910478 4.614249 4.838161 5.171380 2.691488 2.963151 7.413639 6.698628 9.677531 8.863630 9.185093 3.828065 2.697228 3.082207 1.799294 0.000000 7.708512 6.474451 5.832697 2.121450 4.045161 4.353075 2.678754 6.644820 8.111062 3.397015 1.104690 6.775781 4.674690 4.712289 4.094394 4.129244 3.172406 2.312004 6.483094 6.302467 8.809153 8.301869 8.491743 4.228310 3.824386 3.641304 1.788186 1.799893 0.000000 0.995281 2.386765 4.430015 7.569186 6.338640 4.933543 7.208010 3.281863 3.835741 8.423481 8.430619 1.971259 6.392687 6.976352 5.199168 4.407134 8.198087 6.877442 3.451247 5.270858 3.460642 4.848811 4.140600 7.978871 9.343415 8.842802 8.820395 9.369412 7.991012 0.000000 1.7309618 0.3302250 0.3106609 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5383 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -574.485618796896 -574.595988453252 -0.110369656355 -574.676988644752 -0.081000191500 -574.068608119746 0.608380525006 -574.757663181067 -0.689055061321 -574.806977854287 -0.049314673220 -574.815785247611 -0.008807393324 -574.816031806704 -0.000246559094 -574.816055344464 -0.000023537760 -574.816171073674 -0.000115729210 -574.816170696994 0.000000376680 -574.816171332339 -0.000000635345 -574.816171374351 -0.000000042012 -574.816171405235 -0.000000030883 -574.816171405644 -0.000000000410 -574.816171405679 -0.000000000034 -574.816171405653 0.000000000025 -574.816171406 17 5.728142418562e+02 -2.842032689920e+03 9.443819620783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62807964e-01 2.29479004e-01 -7.98180314e-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 30 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006680284 -0.002539917 -0.035526054 0.001560921 -0.016427003 0.037415402 0.007084386 -0.007949737 0.016473815 -0.001691243 -0.003316036 -0.009186679 0.001761951 -0.003715934 0.008653503 -0.017293206 0.006377881 0.003537656 0.015039956 0.001084149 0.000848291 0.001188184 0.006091908 -0.014152798 0.013303186 0.000901721 0.001688821 0.002596981 -0.001114655 -0.014728874 0.004026504 -0.007658779 -0.006626015 -0.009606036 0.024063926 0.006296540 0.003759552 0.000256303 0.004686480 -0.002249366 0.006517200 -0.003433126 -0.008275307 -0.006436162 -0.011337753 0.005546761 -0.003587765 0.002487718 -0.011018304 0.006347766 0.009535991 0.000520684 -0.006802464 0.000592868 0.002080101 -0.006117495 -0.014768090 0.000777560 0.009638396 0.000217513 0.004218547 -0.001047854 -0.004861858 -0.002935731 0.005141134 -0.002494384 -0.001204476 0.000333777 0.005762527 0.005636690 0.003248380 0.002343850 -0.008984628 0.008975603 0.008421433 -0.003636634 -0.003245514 -0.004260019 -0.002008915 0.000756764 -0.005863039 -0.012790327 0.003307504 0.007798405 0.002605155 -0.004417199 0.003921560 0.003306770 -0.008665896 0.006556313 0.037415402 0.009151144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.831116771496 -574.831174982339 -0.000058210844 -574.831174579615 0.000000402724 -574.831175591743 -0.000001012127 -574.831175610323 -0.000000018581 -574.831175623631 -0.000000013308 -574.831175625470 -0.000000001839 -574.831175625490 -0.000000000020 -574.831175625506 -0.000000000016 -574.831175626 9 5.720093551852e+02 -2.806815269758e+03 9.273722038796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.805275 -18.763256 -13.984751 -13.976842 -10.029569 -9.947186 -9.913916 -9.907106 -9.906248 -9.903859 -9.895732 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0.937668 0.959270 0.984449 0.995764 1.014561 1.024338 1.031903 1.054913 1.068226 1.087829 1.103632 1.116931 1.133468 1.153626 1.155867 1.164222 1.220457 1.243423 1.262804 1.286481 1.307474 1.382469 1.481459 1.535886 1.578881 1.724991 22.385163 22.508163 22.552754 22.592727 22.597761 22.625076 22.640241 22.675223 31.523934 31.528585 41.456908 41.540085 29.116242 29.116980 22.050325 22.048560 15.957411 15.958758 15.958915 15.957846 15.957821 15.958808 15.956385 15.957180 2.508661 2.859606 1.732654 1.766601 1.456393 1.527861 1.416356 1.584727 1.530179 1.463483 1.715218 1.418041 1.255871 1.124804 1.185759 1.411836 1.879746 1.521157 1.253417 1.419175 1.215740 1.639254 1.163106 1.062866 1.229973 1.207532 1.797310 1.225832 1.313095 1.463770 1.358779 1.240676 2.312709 2.431162 1.629220 1.686878 2.270139 1.578012 1.177084 1.110947 1.169732 1.163543 1.357876 1.377589 1.243595 1.244104 1.615106 1.108705 1.228054 1.584639 1.341300 1.220740 1.192557 1.263800 1.329955 1.335745 1.235937 1.386849 1.199222 1.408828 1.412417 1.409259 1.515003 1.455425 1.475631 1.409089 1.446270 1.306462 1.477333 1.984053 1.527087 1.197355 1.831983 1.790787 1.720746 1.866565 1.640693 2.451290 1.660370 2.186097 1.811324 2.162690 2.454121 1.731087 2.290925 2.121256 2.066446 3.057659 2.172046 2.381959 2.496992 2.250538 2.150413 2.562688 2.311717 2.480957 2.341226 2.723892 2.555296 2.830016 2.795626 2.688755 2.743259 3.042067 2.920778 2.823525 3.057032 2.675871 2.884976 2.774679 2.864784 2.782222 2.786168 2.587536 2.672942 2.571749 2.660612 2.646948 2.616680 2.656453 2.685458 2.697312 2.703776 2.674789 2.688898 2.753873 2.771703 3.028318 3.910243 3.603707 4.852799 5.139076 57.405903 57.395913 57.396218 57.407799 57.397716 57.387870 57.394011 57.377668 80.072874 80.072747 105.854897 105.841788 5.720093551852D+02 PT1508.500S 2017-05-24T17:37:22.000+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 30 O O N N C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.80527 -18.76326 -13.98475 -13.97684 -10.02957 -9.94719 -9.91392 -9.90711 -9.90625 -9.90386 -9.89573 -9.88756 -1.01101 -0.93142 -0.83134 -0.82443 -0.71052 -0.67321 -0.63247 -0.60631 -0.60197 -0.54883 -0.52742 -0.50162 -0.44916 -0.42869 -0.42454 -0.41843 -0.40617 -0.39923 -0.39357 -0.38205 -0.37560 -0.35358 -0.34830 -0.34218 -0.33789 -0.32737 -0.32150 -0.31962 -0.31134 -0.29357 -0.29064 -0.28314 -0.27075 -0.22694 -0.16905 -0.15321 -0.04784 0.04075 0.06614 0.07711 0.09336 0.10536 0.10770 0.11541 0.12225 0.12834 0.13801 0.14137 0.14869 0.15020 0.15727 0.16172 0.17460 0.17612 0.18039 0.18330 0.19213 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|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|30 H 1S|2S 1.13237 0.85937 0.95318 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0.51145 0.30142 0.51542 0.27393 0.50842 0.26956 0.50578 0.24024 0.50817 0.24287 0.51012 0.27549 0.50769 0.25450 0.51545 0.25651 0.50816 0.30405 0.51326 0.26606 0.51334 0.26740 0.50858 0.30604 0.51369 0.25998 0.47377 0.15097 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 30 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429862 -0.217451 -0.319298 -0.091946 -0.452698 -0.342004 -0.349417 -0.100183 -0.728530 -0.623839 -0.606768 0.184801 0.233186 0.187006 0.211734 0.227599 0.187126 0.210648 0.222016 0.253976 0.248960 0.214390 0.237815 0.228043 0.187787 0.220688 0.219256 0.185377 0.226329 0.375259 0.00000 -3.23150652e-01 4.92161947e-01 -6.11394799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8214 1.2510 -1.5540 2.1574 -65.5816 -69.0195 -79.7646 -1.1250 -3.3267 0.4249 5.8736 2.4358 -8.3094 -1.1250 -3.3267 0.4249 36.1900 -13.0105 2.1188 24.7038 -21.5166 -3.0933 -7.7548 3.2140 -4.9402 5.1094 -3620.5646 -549.3616 -356.5014 -71.0633 60.1709 -17.3659 30.4137 26.0862 21.9096 -645.2064 -723.2613 -168.8226 19.2791 -14.7551 25.1784 0 -574.8311756 5.859E-9 4.586E-5 4.3668726,1.8109273,-6.1777999,-0.8364152,-2.4733135,0.315878 C01 [X(C8H18N2O2)] -0.3231507 0.4921619 -0.6113948 @ 0.000120741 -0.000060600 -0.000098272 0.000052653 0.000085794 -0.000157081 0.000016243 0.000048111 0.000006425 -0.000025628 0.000014204 0.000042757 -0.000004934 -0.000007360 -0.000045149 -0.000002264 -0.000021030 0.000042199 -0.000029815 -0.000023846 -0.000048092 0.000042190 -0.000039740 0.000011845 -0.000032303 -0.000006768 -0.000023453 0.000009170 -0.000041086 0.000060253 0.000015207 0.000048249 0.000011550 -0.000153454 -0.000035160 0.000254265 0.000000941 -0.000005212 0.000009485 -0.000001116 -0.000003304 0.000018575 0.000013976 0.000010584 -0.000004648 -0.000031473 0.000018035 -0.000013146 0.000013037 -0.000012097 -0.000009737 0.000010213 0.000006013 0.000007532 -0.000000491 0.000032477 0.000005309 -0.000020023 -0.000029735 -0.000012867 0.000002094 -0.000001021 0.000011957 0.000007029 -0.000002986 0.000017895 0.000009941 0.000005625 0.000004637 -0.000003249 0.000004439 -0.000007741 0.000005494 -0.000012424 -0.000012780 0.000007524 0.000021195 -0.000011809 -0.000002616 -0.000014529 -0.000003065 0.000011857 -0.000006235 -0.000018293 -0.000009166 -0.000005946 -0.000020202 -0.000021777 0.000034352 -0.000018349 156.09779999999995 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000056140 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16421.inp" -scrdir="/scratch/" chk=000056140-Freq.chk nprocshared=8 mem=31GB #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 000056140 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000321 0.000093 0.063364 0.014898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.140093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.6025180687 156 360 156 48 48 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 30 30 30 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320344 0.000000 3.696973 2.873119 0.000000 7.051434 5.970967 4.441545 0.000000 5.778183 4.356109 2.477474 2.541108 0.000000 4.328238 3.229888 1.480543 3.063529 1.539383 0.000000 6.749250 5.267753 3.864484 1.485192 1.542420 2.570400 0.000000 2.411556 2.512799 1.463906 5.437267 3.835562 2.507661 5.073367 0.000000 2.951284 3.507576 2.474448 6.738165 4.929680 3.839229 6.323518 1.549857 0.000000 7.775137 6.910911 4.854712 1.476310 3.087861 3.739234 2.472347 5.886202 6.978665 0.000000 8.027703 6.893118 5.774091 1.477074 3.835328 4.326294 2.450206 6.684004 8.067953 2.443869 0.000000 1.410689 1.246567 2.473911 6.011224 4.480708 3.123260 5.526480 1.537047 2.520199 6.763305 7.058794 0.000000 5.920665 4.187310 2.691558 3.468915 1.106691 2.163614 2.164450 4.084576 5.041899 4.071595 4.601706 4.534966 0.000000 6.303421 5.121227 2.720455 2.857998 1.110163 2.182785 2.190645 4.106391 4.957054 2.834992 4.260988 5.053538 1.774285 0.000000 4.529528 3.914461 2.174426 2.701516 2.180822 1.115793 2.797300 2.814349 4.163589 3.245650 3.954198 3.572294 3.087898 2.559567 0.000000 3.996941 2.578061 2.104937 3.393768 2.166560 1.106069 2.802902 2.771608 4.231126 4.397885 4.384391 2.796053 2.487816 3.088829 1.787834 0.000000 7.745085 6.138383 4.654747 2.161222 2.180893 3.525387 1.122951 5.974824 7.110279 2.743615 2.810183 6.466633 2.467713 2.515421 3.829186 3.803992 0.000000 6.561920 4.905376 4.154256 2.099215 2.165401 2.813235 1.107609 5.225613 6.582263 3.398548 2.564738 5.364299 2.471510 3.091778 3.151425 2.591322 1.790302 0.000000 2.522403 3.201154 2.164822 5.289913 4.188617 2.748368 5.237204 1.120413 2.172511 5.670958 6.481779 2.121736 4.685047 4.408762 2.591846 3.055692 6.221864 5.428044 0.000000 4.462197 3.836607 1.027542 4.644148 2.639413 2.100841 4.117551 2.072854 2.538509 4.749368 6.073305 3.351485 2.890130 2.445358 2.599922 2.978429 4.758789 4.634888 2.641730 0.000000 2.603201 3.839218 3.430685 7.550980 5.900993 4.679508 7.226638 2.196858 1.101314 7.830940 8.823835 2.735912 6.042572 5.983449 4.888012 4.937561 8.075301 7.412705 2.499792 3.597835 0.000000 3.912983 4.466718 2.748970 6.713623 4.998911 4.069355 6.412007 2.187025 1.105850 6.716605 8.111460 3.481573 5.226728 4.784563 4.245038 4.702314 7.135354 6.844861 2.510651 2.406212 1.790579 0.000000 3.423272 3.484430 2.710918 7.145677 5.046287 4.165301 6.512302 2.189417 1.103937 7.431875 8.481474 2.807529 4.918003 5.095415 4.730655 4.489245 7.193147 6.731705 3.095613 2.740786 1.798581 1.793291 0.000000 7.246547 6.520524 4.154319 2.130042 2.759294 3.296537 2.746002 5.183262 6.125681 1.103632 3.400603 6.239671 3.768779 2.212860 2.818520 4.168538 3.110590 3.760179 4.993747 3.884229 7.001735 5.762137 6.588566 0.000000 8.706780 7.670744 5.565139 2.176367 3.528853 4.510519 2.791849 6.729765 7.747366 1.121277 2.807924 7.613220 4.332562 3.155875 4.203203 5.162873 2.589490 3.756734 6.625575 5.367921 8.664821 7.447502 8.095700 1.799340 0.000000 8.183003 7.556926 5.568173 2.117690 4.067652 4.458528 3.419303 6.421566 7.520871 1.104728 2.644535 7.309891 5.099876 3.830898 3.738862 5.073660 3.756343 4.207484 6.024708 5.477926 8.283991 7.213744 8.094418 1.783173 1.801114 0.000000 8.389535 7.517672 6.350888 2.122514 4.642268 4.934169 3.405825 7.121256 8.497567 2.668706 1.105003 7.552794 5.518193 4.954037 4.336258 5.043432 3.815980 3.581859 6.752031 6.619816 9.183332 8.480262 9.026595 3.648811 3.140654 2.388732 0.000000 8.973786 7.677047 6.481654 2.180835 4.284067 5.075424 2.792490 7.524720 8.855923 2.794928 1.121041 7.924042 4.910478 4.614249 4.838161 5.171380 2.691488 2.963151 7.413639 6.698628 9.677530 8.863630 9.185092 3.828065 2.697228 3.082208 1.799295 0.000000 7.708513 6.474452 5.832697 2.121450 4.045161 4.353076 2.678754 6.644820 8.111062 3.397014 1.104689 6.775781 4.674691 4.712289 4.094394 4.129244 3.172406 2.312004 6.483094 6.302467 8.809153 8.301870 8.491743 4.228309 3.824386 3.641304 1.788186 1.799892 0.000000 0.995281 2.386765 4.430015 7.569185 6.338639 4.933543 7.208010 3.281863 3.835741 8.423481 8.430619 1.971259 6.392687 6.976352 5.199168 4.407133 8.198087 6.877442 3.451247 5.270858 3.460642 4.848811 4.140600 7.978871 9.343415 8.842801 8.820395 9.369411 7.991012 0.000000 C8H18N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,5,6,7,8,12,3,4,1,2/E:(2,3)/CRV:8.3,12.1/rA:30OO1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s8;s4;s4;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7309616 0.3302250 0.3106609 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= 5886 NPrTT= 29226 LenC2= 5383 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -574.517553586722 -574.621798986476 -0.104245399754 -574.691479633427 -0.069680646952 -574.080753445485 0.610726187943 -574.775306499440 -0.694553053956 -574.822640709698 -0.047334210258 -574.830904304479 -0.008263594781 -574.831269170534 -0.000364866054 -574.831293791868 -0.000024621335 -574.831218857864 0.000074934004 -574.831218245444 0.000000612420 -574.831219092259 -0.000000846815 -574.831219104809 -0.000000012550 -574.831219130017 -0.000000025208 -574.831219130570 -0.000000000553 -574.831219130601 -0.000000000031 -574.831219130605 -0.000000000004 -574.831219131 17 5.720091954150e+02 -2.806814820837e+03 9.273718882223e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 4160749568 MDV= 4085667122 LenX= 4085667122 LenY= 4085642345 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 9.80D+01 3.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 1.86D+01 1.76D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 5.24D-02 4.44D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 1.34D-05 4.69D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 8.12D-10 2.59D-06. 4 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 5.21D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.215 1.100 104.179 -4.404 -2.197 95.051 165.450 0.339 167.294 -15.730 -11.679 170.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801S 2017-05-24T17:39:09.000+02:00 -18.80528 -18.76326 -13.98475 -13.97686 -10.02958 -9.94719 -9.91392 -9.90710 -9.90624 -9.90387 -9.89573 -9.88757 -1.01101 -0.93142 -0.83134 -0.82444 -0.71052 -0.67321 -0.63247 -0.60631 -0.60197 -0.54883 -0.52742 -0.50162 -0.44916 -0.42869 -0.42455 -0.41844 -0.40617 -0.39923 -0.39357 -0.38205 -0.37561 -0.35358 -0.34830 -0.34218 -0.33790 -0.32737 -0.32150 -0.31962 -0.31134 -0.29358 -0.29065 -0.28314 -0.27076 -0.22694 -0.16906 -0.15322 -0.04784 0.04074 0.06613 0.07710 0.09336 0.10536 0.10771 0.11541 0.12225 0.12834 0.13801 0.14136 0.14868 0.15020 0.15726 0.16171 0.17460 0.17611 0.18038 0.18329 0.19212 0.19572 0.19805 0.19846 0.21967 0.22885 0.23611 0.24562 0.24874 0.26023 0.26473 0.27872 0.28316 0.30067 0.30982 0.32023 0.33928 0.34576 0.35830 0.36083 0.36754 0.37615 0.38911 0.39394 0.40582 0.41483 0.43470 0.44557 0.45946 0.48555 0.48658 0.49541 0.53062 0.55087 0.60192 0.62831 0.64856 0.65623 0.67294 0.71520 0.73618 0.77738 0.79989 0.81809 0.83510 0.84756 0.86500 0.88036 0.92363 0.93461 0.93767 0.95927 0.98444 0.99577 1.01455 1.02433 1.03192 1.05491 1.06823 1.08783 1.10363 1.11693 1.13348 1.15363 1.15587 1.16423 1.22046 1.24342 1.26280 1.28648 1.30746 1.38244 1.48145 1.53586 1.57889 1.72499 22.38515 22.50816 22.55275 22.59272 22.59777 22.62507 22.64024 22.67521 31.52393 31.52857 41.45690 41.54008 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 30 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429818 -0.217394 -0.319451 -0.091729 -0.452787 -0.341802 -0.349651 -0.100227 -0.728488 -0.623793 -0.606876 0.184651 0.233222 0.187054 0.211722 0.227610 0.187144 0.210677 0.222017 0.254005 0.248965 0.214394 0.237817 0.228020 0.187783 0.220668 0.219262 0.185385 0.226357 0.375262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.054555 -0.217394 -0.065445 -0.091729 -0.032511 0.097529 0.048170 0.121790 -0.027311 0.012678 0.024128 0.184651 0.00000 -3.31574036e-01 5.74350413e-01 -5.29778803e-01 1.25215187e+02 1.10003796e+00 1.04178688e+02 -4.40372866e+00 -2.19745465e+00 9.50513194e+01 -4.0179 -0.0010 -0.0009 -0.0006 7.0835 15.3993 27.6970 40.1576 45.5893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5882 40.1352 45.4419 56.9224 73.8361 130.8397 144.6768 209.0073 214.2285 230.5599 239.9877 272.5508 297.9634 301.7422 313.4776 351.2953 414.4913 428.2149 471.5252 517.4684 566.4426 579.0268 624.9526 692.9386 743.3700 769.9864 816.2700 889.3114 942.2277 964.1285 1013.4763 1025.0394 1034.4828 1056.7159 1072.8916 1077.5026 1088.8887 1106.4998 1121.6437 1142.0094 1170.0812 1201.4348 1224.0294 1247.0400 1257.9689 1268.6982 1280.6423 1287.0775 1323.9091 1348.0343 1367.0304 1379.4309 1382.6148 1417.6110 1440.6016 1454.7720 1457.6920 1462.2712 1473.0784 1475.0836 1478.3237 1481.4655 1482.7847 1485.6849 1496.5378 1674.2506 2824.1435 2838.0409 2848.9355 2855.8980 2903.1455 2970.1562 2991.5775 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