Gaussian 09 GINC-KIMIK2073 CBGUSER 000264905 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18491.inp" -scrdir="/scratch/" chk=000264905.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264905 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 14 12 12 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 6 22 3 4 14 15 5 16 17 18 19 8 20 21 7 23 24 9 10 25 26 27 11 28 12 29 13 30 13 31 32 1.4964 1.4979 1.0268 1.5333 1.5373 1.1066 1.1094 1.5354 1.1073 1.1069 1.113 1.1114 1.527 1.1076 1.1079 1.5095 1.1169 1.1128 1.4035 1.4021 1.0958 1.096 1.0958 1.3965 1.0913 1.3983 1.0877 1.3992 1.0886 1.3979 1.0884 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 8 8 20 1 1 1 7 7 23 6 6 9 5 5 5 25 25 26 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 22 22 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 9 10 10 25 26 27 26 27 27 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 111.4587 109.8503 109.3654 111.0682 110.0981 110.2163 110.3181 109.3698 105.6294 111.3481 109.9836 110.1337 109.6776 109.7442 105.8037 109.0744 107.699 113.2458 109.8639 110.1647 106.7123 111.6927 109.9005 109.8213 109.7294 109.7187 105.8088 110.1157 107.3226 113.1146 109.1546 110.796 106.1383 120.1056 120.1877 119.701 111.1544 111.6233 111.6614 107.3729 107.4032 107.3938 120.0712 119.4453 120.4819 119.9963 120.3303 119.6733 120.1707 119.8641 119.9652 120.2246 119.8006 119.9748 119.8357 120.0592 120.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 6 22 22 22 4 4 4 22 22 22 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 1 1 23 23 24 24 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 5909 LenP2D= 19383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00243 0.00280 0.00301 0.00404 0.00409 0.00492 0.01394 0.01510 0.02073 0.02084 0.02099 0.02106 0.02113 0.02114 0.02130 0.02148 0.03421 0.03444 0.03482 0.04086 0.04778 0.04795 0.04806 0.04945 0.05377 0.05486 0.05561 0.06391 0.08360 0.08389 0.08400 0.08910 0.09837 0.11748 0.12212 0.12247 0.12253 0.12704 0.13640 0.15860 0.15899 0.15985 0.16000 0.16000 0.16001 0.16009 0.16063 0.20630 0.21801 0.21893 0.21903 0.21971 0.21977 0.22049 0.23220 0.23856 0.24997 0.27833 0.28842 0.29034 0.29427 0.30465 0.31882 0.32235 0.32304 0.32357 0.32603 0.32754 0.32832 0.32863 0.32924 0.32946 0.32978 0.33782 0.34129 0.34147 0.34353 0.34672 0.34979 0.35026 0.35051 0.35164 0.41655 0.41668 0.43044 0.45170 0.45761 0.45858 0.48231 RFO step: Lambda=-4.84408885D-09. 1 2 0.00069138 0.00000034 0.00000023 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.79351 2.79370 1.94644 2.91969 2.91170 2.10013 2.09288 2.92130 2.09795 2.09831 2.09605 2.11876 2.91766 2.09615 2.09585 2.88255 2.09867 2.11568 2.68063 2.67821 2.08924 2.09098 2.09106 2.66939 2.06966 2.67211 2.07417 2.67436 2.07175 2.67187 2.07142 2.07114 2.00433 1.94898 1.94403 1.97281 1.90404 1.92163 1.90682 1.89552 1.85956 1.97299 1.90973 1.91238 1.90486 1.90515 1.85499 1.93922 1.88388 1.96789 1.90946 1.90345 1.85747 1.97137 1.90472 1.90473 1.91239 1.91248 1.85446 1.95727 1.86582 1.97637 1.90994 1.90245 1.84768 2.10519 2.10371 2.07411 1.94644 1.93681 1.93754 1.88106 1.88126 1.87793 2.10354 2.06553 2.11409 2.10740 2.08625 2.08954 2.09969 2.09082 2.09267 2.09572 2.09225 2.09520 2.08587 2.09924 2.09806 -3.13527 -1.04169 1.00492 0.91312 3.00671 -1.22987 3.06139 0.96809 -1.05988 -0.98452 -3.07782 1.17740 3.13681 -1.01961 1.00775 1.01172 3.13850 -1.11733 -1.02312 1.10365 3.13101 -3.13581 1.06905 -0.95609 -1.01230 -3.09062 1.16742 1.00948 -1.06884 -3.09399 3.14022 -1.01125 1.00838 1.01071 -3.14076 -1.12113 -1.00986 1.12186 3.14148 -3.13882 -1.04139 1.04617 1.01696 3.11439 -1.08124 -1.01133 1.08610 -3.10952 -0.65446 2.50739 1.41293 -1.70841 -2.85711 0.30474 -3.11510 0.03514 0.00658 -3.12637 3.11093 -0.03249 -0.01076 3.12900 0.00106 3.14119 3.13376 -0.00929 0.00730 -3.14138 -3.13245 0.00205 -0.00463 3.14131 3.13842 0.00118 0.00048 3.13774 -3.13401 0.00325 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00018 -0.00014 -0.00015 -0.00028 -0.00024 -0.00025 -0.00052 -0.00051 -0.00044 -0.00046 -0.00045 -0.00038 -0.00027 -0.00026 -0.00025 -0.00024 -0.00023 -0.00021 -0.00023 -0.00022 -0.00020 0.00013 0.00008 0.00013 0.00010 0.00005 0.00010 0.00011 0.00006 0.00011 -0.00003 -0.00005 -0.00001 -0.00005 -0.00007 -0.00004 -0.00007 -0.00009 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00109 0.00124 0.00103 0.00118 0.00095 0.00110 0.00016 0.00024 0.00001 0.00010 -0.00014 -0.00016 0.00001 -0.00001 0.00000 -0.00002 -0.00008 -0.00011 -0.00004 -0.00006 -0.00002 -0.00004 -0.00004 0.00003 -0.00002 0.00005 0.00006 -0.00001 0.00007 0.00000 -0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00011 0.00011 0.00012 0.00012 0.00014 0.00014 -0.00001 -0.00003 -0.00001 -0.00003 -0.00007 0.00002 -0.00006 0.00002 0.00003 0.00003 0.00004 0.00004 0.00013 0.00003 0.00004 -0.00005 0.00004 -0.00003 0.00004 -0.00002 -0.00011 -0.00005 -0.00002 0.00004 -0.00004 -0.00012 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00002 -0.00003 -0.00002 -0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00007 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00008 -0.00007 0.00005 -0.00001 -0.00001 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00027 -0.00019 -0.00017 -0.00044 -0.00036 -0.00033 -0.00038 -0.00038 -0.00030 -0.00027 -0.00027 -0.00019 -0.00079 -0.00078 -0.00076 -0.00074 -0.00073 -0.00071 -0.00072 -0.00071 -0.00069 0.00015 0.00006 0.00008 0.00010 0.00001 0.00003 0.00012 0.00003 0.00005 -0.00008 -0.00011 -0.00008 -0.00010 -0.00012 -0.00009 -0.00013 -0.00015 -0.00012 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00120 0.00135 0.00116 0.00131 0.00109 0.00124 0.00015 0.00022 0.00000 0.00007 -0.00020 -0.00014 -0.00006 0.00001 0.00003 0.00001 -0.00004 -0.00006 0.00008 -0.00002 0.00002 -0.00009 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00006 0.00005 0.00005 2.79347 2.79358 1.94643 2.91970 2.91168 2.10014 2.09288 2.92132 2.09794 2.09831 2.09606 2.11878 2.91770 2.09614 2.09585 2.88254 2.09868 2.11570 2.68062 2.67822 2.08923 2.09097 2.09105 2.66939 2.06966 2.67210 2.07418 2.67436 2.07175 2.67188 2.07142 2.07114 2.00434 1.94898 1.94414 1.97283 1.90401 1.92161 1.90679 1.89558 1.85956 1.97296 1.90976 1.91236 1.90487 1.90515 1.85501 1.93921 1.88393 1.96788 1.90951 1.90338 1.85747 1.97136 1.90471 1.90474 1.91239 1.91248 1.85448 1.95734 1.86575 1.97641 1.90993 1.90244 1.84763 2.10523 2.10368 2.07409 1.94643 1.93680 1.93751 1.88108 1.88129 1.87794 2.10354 2.06549 2.11412 2.10742 2.08624 2.08953 2.09970 2.09082 2.09267 2.09571 2.09224 2.09522 2.08586 2.09923 2.09808 -3.13555 -1.04188 1.00475 0.91268 3.00635 -1.23020 3.06100 0.96771 -1.06018 -0.98479 -3.07809 1.17721 3.13602 -1.02039 1.00699 1.01098 3.13776 -1.11804 -1.02384 1.10294 3.13032 -3.13566 1.06911 -0.95601 -1.01219 -3.09060 1.16746 1.00960 -1.06880 -3.09393 3.14013 -1.01136 1.00830 1.01061 -3.14088 -1.12123 -1.00999 1.12171 3.14136 -3.13885 -1.04140 1.04614 1.01695 3.11440 -1.08124 -1.01136 1.08608 -3.10955 -0.65326 2.50874 1.41408 -1.70710 -2.85603 0.30597 -3.11495 0.03536 0.00658 -3.12631 3.11073 -0.03263 -0.01081 3.12901 0.00109 3.14120 3.13372 -0.00935 0.00738 -3.14140 -3.13243 0.00196 -0.00463 3.14131 3.13844 0.00120 0.00043 3.13768 -3.13395 0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002973 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 6 22 3 4 14 15 5 16 17 18 19 8 20 21 7 23 24 9 10 25 26 27 11 28 12 29 13 30 13 31 32 1.4783 1.4784 1.03 1.545 1.5408 1.1113 1.1075 1.5459 1.1102 1.1104 1.1092 1.1212 1.544 1.1092 1.1091 1.5254 1.1106 1.1196 1.4185 1.4172 1.1056 1.1065 1.1065 1.4126 1.0952 1.414 1.0976 1.4152 1.0963 1.4139 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 8 8 20 1 1 1 7 7 23 6 6 9 5 5 5 25 25 26 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 22 22 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 9 10 10 25 26 27 26 27 27 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 114.8396 111.6685 111.3845 113.0338 109.0934 110.1015 109.2528 108.6055 106.5449 113.0441 109.4196 109.5713 109.1402 109.1569 106.2832 111.109 107.9385 112.752 109.4042 109.0598 106.4254 112.951 109.1326 109.1331 109.5721 109.5772 106.2525 112.1431 106.9036 113.2374 109.4315 109.0023 105.8642 120.6186 120.534 118.8375 111.5226 110.971 111.0131 107.7767 107.7885 107.5976 120.524 118.346 121.1282 120.7452 119.5332 119.7215 120.3032 119.7954 119.9014 120.0757 119.8769 120.0461 119.5118 120.2776 120.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 6 22 22 22 4 4 4 22 22 22 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 1 1 23 23 24 24 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 18 19 2 18 19 7 23 24 7 23 24 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 8 20 21 8 20 21 8 20 21 25 26 27 25 26 27 25 26 27 9 10 9 10 9 10 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 -179.6379 -59.6842 57.5777 52.3181 172.2719 -70.4662 175.4046 55.4673 -60.7265 -56.4087 -176.346 67.4602 179.7258 -58.4191 57.7399 57.9675 179.8226 -64.0184 -58.6207 63.2345 179.3934 -179.6689 61.2522 -54.7802 -58.0003 -177.0792 66.8884 57.839 -61.2399 -177.2723 179.9211 -57.9404 57.7756 57.9092 -179.9523 -64.2363 -57.8608 64.2777 179.9937 -179.841 -59.6671 59.9414 58.2673 178.4413 -61.9503 -57.9451 62.2289 -178.1626 -37.4978 143.6629 80.9548 -97.8845 -163.7006 17.4601 -178.4818 2.0133 0.3769 -179.128 178.2433 -1.8618 -0.6164 179.2785 0.0605 179.9769 179.5514 -0.5321 0.4183 -179.9879 -179.4764 0.1174 -0.2652 179.9837 179.8185 0.0673 0.0278 179.7791 -179.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 158.13509999999997 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470993 0.000000 3.837752 1.533287 0.000000 1.496376 1.537267 2.531560 0.000000 5.004343 2.534249 1.535395 3.898822 0.000000 1.497913 3.818744 5.004962 2.474441 6.320850 0.000000 2.465307 4.919550 6.264438 3.792147 7.451674 1.509536 0.000000 6.329406 3.894821 2.534208 5.065766 1.526956 7.538775 8.772772 0.000000 2.965682 5.298537 6.745734 4.434663 7.771448 2.524635 1.403471 9.175622 0.000000 3.610853 5.954555 7.237865 4.786504 8.449480 2.524543 1.402149 9.732650 2.426070 0.000000 4.290169 6.564204 8.047244 5.777209 8.998365 3.808408 2.425723 10.439712 1.396505 2.797970 0.000000 4.759791 7.105547 8.465561 6.052827 9.591475 3.809168 2.425189 10.934144 2.796603 1.398270 2.420429 0.000000 5.036504 7.371650 8.825702 6.473105 9.840284 4.312423 2.802988 11.257824 2.423271 2.424326 1.399246 1.397943 0.000000 2.735966 1.106646 2.177562 2.183869 2.763858 4.109387 4.989404 4.188009 5.365743 5.886817 6.507440 6.945298 7.219109 0.000000 2.664662 1.109440 2.181169 2.173789 2.776696 4.092633 5.048524 4.197119 5.136150 6.236114 6.369845 7.286117 7.346474 1.765524 0.000000 4.120832 2.176624 1.107347 2.764695 2.174550 5.138802 6.496829 2.765055 6.957808 7.541733 8.313803 8.809228 9.152542 3.095026 2.540502 0.000000 4.161870 2.178205 1.106897 2.764362 2.175070 5.142291 6.443291 2.764878 7.124278 7.246584 8.415801 8.521935 9.045299 2.548790 3.099521 1.766089 0.000000 2.119076 2.182797 2.766694 1.112973 4.195518 2.733023 4.163313 5.188501 4.748911 5.233970 6.141276 6.524139 6.910904 3.103835 2.535466 2.534652 3.092424 0.000000 2.187979 2.185513 2.775706 1.111444 4.202651 2.729573 4.066012 5.198362 4.979111 4.782207 6.266419 6.113627 6.753023 2.551059 3.099087 3.105267 2.545066 1.784786 0.000000 5.140548 2.766302 2.177602 4.194702 1.107603 6.499450 7.497650 2.168005 7.819042 8.400332 8.958952 9.472475 9.727209 2.533296 3.102518 3.092922 2.540153 4.739464 4.399801 0.000000 5.106926 2.764906 2.176813 4.193939 1.107906 6.495815 7.543258 2.168095 7.667539 8.655801 8.863324 9.731575 9.827085 3.083141 2.544440 2.537038 3.092681 4.394260 4.744792 1.767157 0.000000 1.026834 2.635144 4.089491 2.082553 5.078091 2.078023 2.567879 6.476787 3.015121 3.514716 4.158210 4.535150 4.802077 2.461718 2.891051 4.608600 4.349512 2.976892 2.540518 4.990525 5.218015 0.000000 2.118380 4.195867 5.239968 2.810653 6.603199 1.116912 2.152351 7.738009 2.860825 3.204091 4.159805 4.402350 4.788061 4.726309 4.330286 5.136320 5.463291 2.607566 3.202550 6.951679 6.696497 2.963104 0.000000 2.188825 4.102195 5.085501 2.657547 6.485165 1.112844 2.170248 7.584486 3.447593 2.615979 4.595575 4.012040 4.822141 4.338145 4.630094 5.249935 4.981538 2.959320 2.438419 6.633990 6.836761 2.602671 1.782382 0.000000 7.173284 4.705007 3.492249 5.999886 2.177204 8.455839 9.622152 1.095849 9.939831 10.596510 11.158507 11.748816 12.008444 4.863923 4.875740 3.774549 3.774858 6.171948 6.180871 2.504337 2.504812 7.241449 8.685510 8.551515 0.000000 6.546179 4.226156 2.804892 5.230337 2.183164 7.673428 8.982854 1.095995 9.372183 10.003756 10.684478 11.243741 11.555045 4.759448 4.426231 2.581858 3.127831 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|31 H 1S|2S|32 H 1S|2S 1.15950 0.83082 0.84503 0.78669 0.88799 1.19463 0.92431 0.10158 0.42431 0.13234 1.17428 0.81420 0.72439 0.61534 0.86477 0.92178 0.87738 0.07130 0.18963 0.13161 1.17429 0.81425 0.72534 0.60286 0.86499 0.91365 0.88258 0.04616 0.18457 0.13513 1.17436 0.81422 0.73178 0.62597 0.80080 0.92546 0.89346 0.02751 0.24719 0.14230 1.17429 0.81428 0.72510 0.59923 0.86129 0.91539 0.88354 0.04125 0.19472 0.14554 1.17430 0.81416 0.72872 0.68302 0.83773 0.93873 0.86734 0.05391 0.25578 0.13385 1.17438 0.81395 0.75726 0.38601 0.88844 0.89712 0.81155 -0.08015 -0.15916 0.08130 1.17423 0.81434 0.72637 0.67330 0.88378 0.92076 0.91454 0.15235 0.23104 0.21706 1.17436 0.81402 0.75312 0.53635 0.90901 0.90635 0.81292 0.11745 0.18677 0.16011 1.17437 0.81403 0.75257 0.53839 0.90067 0.90553 0.82189 0.11379 0.20576 0.23985 1.17439 0.81412 0.75563 0.50694 0.89803 0.90587 0.81745 0.01300 0.12979 0.21491 1.17439 0.81412 0.75614 0.50359 0.90407 0.90583 0.81113 0.09511 0.11131 0.14749 1.17439 0.81415 0.75555 0.51619 0.91333 0.89023 0.81786 0.15669 0.01807 0.19109 0.51497 0.30024 0.51095 0.27327 0.51428 0.29602 0.51483 0.29892 0.51438 0.27837 0.51619 0.29941 0.51489 0.28973 0.51461 0.28719 0.50854 0.24474 0.51072 0.27082 0.51568 0.29453 0.51555 0.26553 0.51499 0.27170 0.51513 0.27222 0.51522 0.21674 0.52072 0.23911 0.51987 0.25123 0.52007 0.25206 0.51996 0.24911 -0.5299 -1.0038 -0.1316 1.1427 -77.7476 -78.1149 -80.4086 -1.0299 2.4242 1.9727 1.0094 0.6421 -1.6516 -1.0299 2.4242 1.9727 91.2386 1.5303 2.4039 27.4982 -5.3223 21.6734 14.9399 3.3923 0.6376 10.2608 -6787.6673 -327.1715 -357.6325 -0.8931 108.1317 61.4982 -36.4751 8.9383 -56.4638 -1153.7403 -1206.4331 -108.6067 13.2677 7.6835 28.9852 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 0 0 158.13509999999997 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489969 0.000000 3.874956 1.545032 0.000000 1.478263 1.540804 2.573739 0.000000 5.068072 2.578129 1.545885 3.955695 0.000000 1.478360 3.842861 5.063618 2.491364 6.393075 0.000000 2.492445 4.977000 6.350634 3.837483 7.553306 1.525378 0.000000 6.412367 3.957640 2.575849 5.149586 1.543961 7.638962 8.900510 0.000000 2.929400 5.180644 6.650011 4.350366 7.669304 2.557954 1.418529 9.099944 0.000000 3.730009 6.201977 7.525516 4.984285 8.771259 2.555778 1.417246 10.084984 2.441343 0.000000 4.307284 6.511781 8.007925 5.749273 8.953508 3.857754 2.458261 10.415998 1.412580 2.819671 0.000000 4.890972 7.354360 8.752160 6.246034 9.917729 3.859113 2.461104 11.290483 2.824481 1.414021 2.444029 0.000000 5.127727 7.491756 8.968488 6.571628 10.003292 4.372239 2.847131 11.444375 2.452673 2.449980 1.415213 1.413893 0.000000 2.724153 1.111342 2.178425 2.176790 2.803630 4.120429 5.092132 4.243270 5.283126 6.226429 6.524498 7.313880 7.447228 0.000000 2.711203 1.107505 2.188577 2.165532 2.823013 4.103439 5.036720 4.261475 4.945296 6.374438 6.215991 7.407702 7.344290 1.778381 0.000000 4.175858 2.181799 1.110188 2.808433 2.178925 5.205054 6.545998 2.801229 6.843131 7.747539 8.225227 8.994673 9.209142 3.096160 2.542280 0.000000 4.171664 2.183901 1.110379 2.805571 2.179283 5.202193 6.572852 2.801186 7.077411 7.609051 8.447092 8.900769 9.276131 2.536845 3.103456 1.776721 0.000000 2.103704 2.177143 2.829257 1.109184 4.263755 2.728057 4.107078 5.297112 4.585706 5.275301 5.994110 6.539256 6.847026 3.093023 2.501827 2.609285 3.168428 0.000000 2.173556 2.181614 2.777445 1.121199 4.225807 2.792329 4.231942 5.237776 5.016401 5.147119 6.386191 6.492532 7.026729 2.553283 3.091239 3.095251 2.544440 1.786247 0.000000 5.181294 2.803430 2.178119 4.238935 1.109235 6.557484 7.623184 2.182119 7.732440 8.782052 8.956257 9.881115 9.963352 2.570485 3.143177 3.092745 2.532693 4.791443 4.424631 0.000000 5.184861 2.802081 2.178008 4.240868 1.109077 6.559823 7.600250 2.182068 7.519176 8.902302 8.747936 9.965888 9.901395 3.123610 2.591893 2.531989 3.092931 4.441909 4.762259 1.774560 0.000000 1.030014 2.669314 4.128185 2.090601 5.141764 2.087326 2.704825 6.555714 3.050518 3.799284 4.283777 4.850329 5.053024 2.463667 2.949796 4.662430 4.360483 2.978705 2.564695 5.032515 5.296275 0.000000 2.091333 4.103467 5.149021 2.679541 6.546503 1.110570 2.165015 7.689927 3.005913 3.126551 4.283944 4.370909 4.841955 4.638592 4.271424 5.049689 5.347031 2.440889 3.055533 6.888341 6.660434 2.970139 0.000000 2.178308 4.242812 5.299699 2.822291 6.692225 1.119572 2.166180 7.841036 3.451963 2.637649 4.615154 4.044881 4.856767 4.416017 4.746512 5.500065 5.200164 3.162024 2.659965 6.797463 7.029256 2.547894 1.779487 0.000000 7.264712 4.776324 3.539332 6.088883 2.204217 8.559614 9.752842 1.105576 9.855535 10.961094 11.125346 12.119541 12.198539 4.930696 4.949982 3.816940 3.818348 6.281849 6.231347 2.531227 2.529201 7.327837 8.652789 8.802044 0.000000 6.634159 4.280136 2.841491 5.308662 2.197956 7.771181 9.076961 1.106501 9.275256 10.288446 10.616015 11.515084 11.667443 4.808248 4.482977 2.613554 3.161982 5.222538 5.451689 3.108383 2.548888 6.937631 7.662647 8.016371 1.787071 0.000000 6.633827 4.283098 2.844296 5.310032 2.198520 7.772111 9.098851 1.106540 9.452103 10.186645 10.791257 11.443818 11.722496 4.468016 4.826215 3.166150 2.616531 5.527931 5.160905 2.547719 3.108648 6.739230 7.865952 7.815841 1.787237 1.785808 0.000000 2.609898 4.516124 5.978372 3.907486 6.895491 2.738034 2.164947 8.336870 1.095215 3.426210 2.189616 3.919534 3.451691 4.701234 4.101864 6.140057 6.543973 4.092393 4.760808 7.011874 6.637340 2.821719 3.055072 3.787431 9.046967 8.485237 8.784947 0.000000 4.052084 6.422396 7.618632 5.096137 8.944081 2.756951 2.178738 10.168365 3.436862 1.097606 3.917246 2.177877 3.442344 6.448518 6.762562 7.835994 7.548551 5.387085 5.024768 8.956518 9.199833 4.147643 3.282884 2.384695 11.093141 10.370068 10.156490 4.330998 0.000000 4.961263 6.940262 8.441614 6.363407 9.253536 4.732867 3.448781 10.739001 2.176316 3.915983 1.096320 3.438339 2.179827 6.948132 6.488218 8.651251 8.989111 6.582423 7.112272 9.253104 8.926090 4.912031 5.095156 5.580966 11.374036 10.934310 11.206046 2.523576 5.013553 0.000000 5.842477 8.300591 9.663843 7.145231 10.859310 4.732896 3.451008 12.207042 3.920611 2.178350 3.439359 1.096150 2.180055 8.225039 8.422104 9.917701 9.733467 7.446536 7.278573 10.795042 10.961421 5.770377 5.223754 4.726559 13.053313 12.445061 12.300441 5.015615 2.504235 4.346904 0.000000 6.192269 8.515610 10.009503 7.646059 10.997320 5.468211 3.943131 12.458480 3.446341 3.444211 2.183601 2.181690 1.096000 8.434913 8.321943 10.260560 10.337255 7.921873 8.112246 10.928313 10.856221 6.071703 5.914992 5.931660 13.182827 12.693818 12.757883 4.360731 4.348286 2.514334 2.514212 0.000000 3.1265947 0.2008864 0.1923131 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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 5882 LenP2D= 19258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.392756202572 -522.493609272543 -0.100853069971 -522.678613176821 -0.185003904278 -522.678740454361 -0.000127277540 -522.682160892482 -0.003420438121 -522.682295472212 -0.000134579730 -522.682307438647 -0.000011966435 -522.682309346045 -0.000001907397 -522.682385487655 -0.000076141611 -522.682385738348 -0.000000250692 -522.682385718227 0.000000020121 -522.682385749925 -0.000000031699 -522.682385751071 -0.000000001146 -522.682385751104 -0.000000000033 -522.682385751111 -0.000000000007 -522.682385751 15 5.201853386874e+02 -2.659145644801e+03 8.931920423470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08469970e-01 -3.94937352e-01 -5.17873940e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 6 6 6 6 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 1 -0.002990700 -0.006957221 -0.016430753 0.001567736 0.002506821 -0.006752439 -0.000452794 0.000718319 0.004963133 0.006910128 0.013521788 0.009021040 -0.000837751 0.000230407 0.000156689 -0.004283503 0.011682884 0.000305058 -0.008980900 -0.003416210 -0.008831757 -0.005402958 0.000807768 0.003136388 -0.005180931 0.007677994 0.001601195 -0.000266716 -0.003474293 -0.001758787 0.002088010 0.008008248 0.005497729 0.007424736 -0.008260050 -0.000705507 0.009327495 0.000019811 0.004501820 0.000400129 -0.003214852 0.000623793 0.000514365 -0.000688013 -0.002447257 0.000033832 0.001861790 -0.000368117 -0.000320923 -0.002244812 0.000335434 0.000048610 -0.001327534 0.002442838 0.000524691 -0.004408901 -0.000466259 0.000850547 -0.001268588 0.000076222 0.000854450 0.000845228 -0.000647115 0.000633293 -0.002412810 0.004466983 -0.001855160 -0.003013321 0.002296820 0.000098864 -0.003153521 0.000895593 -0.005457051 0.001000768 0.004230780 -0.000372681 0.004379591 -0.005167218 0.000014206 -0.006599866 -0.002141924 -0.002437005 0.001419228 -0.000320356 -0.002622586 -0.004349351 -0.003439712 0.001531055 0.004090803 0.002696386 0.003523977 -0.004004113 -0.000262028 0.005115536 0.000022006 0.002491329 0.016430753 0.004456929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.686814445903 -522.686928546714 -0.000114100811 -522.686928787105 -0.000000240391 -522.687073810348 -0.000145023243 -522.687073539942 0.000000270406 -522.687074001357 -0.000000461415 -522.687074019927 -0.000000018570 -522.687074027128 -0.000000007202 -522.687074027193 -0.000000000065 -522.687074027201 -0.000000000008 -522.687074027 10 5.197801852545e+02 -2.645855174172e+03 8.867927956348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.976053 -9.920443 -9.913905 -9.907563 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|31 H 1S|2S|32 H 1S|2S 1.15936 0.83100 0.83364 0.76153 0.89816 1.20581 0.93958 0.09754 0.42739 0.14570 1.17430 0.81420 0.72410 0.62020 0.86029 0.92035 0.87629 0.06895 0.19015 0.13587 1.17431 0.81426 0.72486 0.60960 0.85762 0.91272 0.88044 0.04705 0.17940 0.13770 1.17435 0.81425 0.73119 0.62095 0.80266 0.92946 0.89102 0.01975 0.24176 0.13974 1.17431 0.81429 0.72469 0.60687 0.85339 0.91492 0.88077 0.04210 0.19356 0.14703 1.17430 0.81420 0.72902 0.67295 0.83535 0.93589 0.87255 0.05531 0.25070 0.13990 1.17442 0.81398 0.75673 0.40827 0.89417 0.86199 0.81889 -0.11873 -0.09307 0.06063 1.17426 0.81436 0.72487 0.68475 0.87488 0.91575 0.90831 0.15156 0.23078 0.21506 1.17439 0.81403 0.75203 0.55929 0.92859 0.86328 0.81889 0.12979 0.17987 0.16568 1.17440 0.81407 0.75142 0.55090 0.90725 0.87454 0.82874 0.07916 0.21968 0.23810 1.17442 0.81414 0.75524 0.51978 0.90522 0.87032 0.82657 -0.02573 0.16845 0.21539 1.17442 0.81415 0.75555 0.51718 0.91680 0.86704 0.81817 0.10175 0.11958 0.13844 1.17442 0.81418 0.75526 0.52834 0.92267 0.85702 0.82219 0.12966 0.07193 0.16856 0.51306 0.30844 0.51198 0.27475 0.51314 0.30118 0.51322 0.30344 0.51579 0.27611 0.51298 0.31247 0.51408 0.29248 0.51398 0.28965 0.50511 0.24707 0.51222 0.26528 0.51334 0.29397 0.51132 0.27248 0.51083 0.27931 0.51088 0.27996 0.51210 0.21550 0.51650 0.25268 0.51640 0.26052 0.51646 0.26039 0.51619 0.25801 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 31 32 N C C C C 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 H -0.299711 -0.384707 -0.337959 -0.365136 -0.351928 -0.480179 0.422715 -0.694595 -0.385840 -0.438251 -0.223809 -0.223087 -0.244231 0.178494 0.213270 0.185678 0.183332 0.208101 0.174551 0.193445 0.196372 0.247819 0.222496 0.192690 0.216194 0.209860 0.209168 0.272407 0.230814 0.223080 0.223152 0.225798 0.00000 -3.06217940e-01 -3.44162117e-01 -6.84311313e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7783 -0.8748 -0.1739 1.1838 -77.3387 -78.8947 -80.1862 -1.0719 1.1627 2.7134 1.4678 -0.0882 -1.3796 -1.0719 1.1627 2.7134 93.7063 4.3865 2.4015 20.5847 -4.9400 15.3249 15.5874 3.8456 1.3717 14.6629 -6933.8969 -313.9659 -362.9651 35.9274 77.9607 88.8627 -65.7948 27.6627 -82.3180 -1209.9854 -1251.7148 -101.1678 24.5995 11.0708 36.3004 0 -522.687074 9.485E-9 5.638E-6 1.0912948,-0.0655668,-1.0257279,-0.7969085,0.8644712,2.0173465 C01 [X(C12H19N1)] -0.3062179 -0.3441621 -0.0684311 @ 0.000013280 -0.000010419 -0.000015502 0.000007740 -0.000002795 -0.000002334 -0.000002467 0.000000605 -0.000008887 0.000011450 0.000010882 0.000005495 0.000007025 -0.000003547 0.000013294 -0.000006492 0.000005594 0.000019604 -0.000009602 -0.000003805 0.000004751 -0.000013033 -0.000001206 -0.000003495 0.000004495 0.000006031 -0.000003217 0.000002908 0.000003904 0.000001049 -0.000006624 -0.000002347 0.000000823 0.000004760 0.000007355 -0.000008015 0.000003352 -0.000003980 -0.000001958 -0.000000006 -0.000004171 0.000001828 -0.000002909 -0.000001099 0.000002246 -0.000001773 0.000001084 0.000006837 0.000002450 0.000000680 -0.000003029 -0.000002017 0.000003566 -0.000001342 -0.000002184 -0.000002227 -0.000003036 0.000000200 -0.000006241 -0.000003202 -0.000000945 -0.000005547 0.000002577 -0.000003338 0.000006463 -0.000004872 -0.000007629 0.000006788 -0.000000913 0.000001057 0.000003826 -0.000008181 0.000002203 -0.000004985 0.000001859 0.000000806 -0.000002229 0.000005128 0.000003042 -0.000000967 -0.000000069 -0.000002725 -0.000006202 0.000007169 0.000000058 0.000005230 -0.000005664 -0.000000027 -0.000002639 0.000003274 -0.000002055 0.000002267 -0.000003488 -0.000001000 0.000000132 0.000001273 158.13509999999997 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264905 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000264905-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264905 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 14 12 12 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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 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| 0.000138 0.000041 0.103341 0.030513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.5951157513 168 388 168 49 49 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 32 32 32 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 0 0 158.13509999999997 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489969 0.000000 3.874956 1.545033 0.000000 1.478263 1.540804 2.573739 0.000000 5.068072 2.578129 1.545886 3.955695 0.000000 1.478361 3.842861 5.063619 2.491365 6.393075 0.000000 2.492446 4.977000 6.350634 3.837483 7.553306 1.525378 0.000000 6.412367 3.957640 2.575849 5.149586 1.543960 7.638963 8.900510 0.000000 2.929400 5.180644 6.650012 4.350367 7.669305 2.557955 1.418529 9.099944 0.000000 3.730010 6.201977 7.525517 4.984285 8.771260 2.555778 1.417246 10.084984 2.441343 0.000000 4.307284 6.511780 8.007925 5.749273 8.953508 3.857753 2.458261 10.415998 1.412580 2.819671 0.000000 4.890972 7.354359 8.752160 6.246034 9.917729 3.859112 2.461103 11.290483 2.824480 1.414021 2.444030 0.000000 5.127727 7.491755 8.968488 6.571628 10.003292 4.372238 2.847130 11.444375 2.452672 2.449980 1.415213 1.413894 0.000000 2.724152 1.111342 2.178426 2.176790 2.803631 4.120429 5.092132 4.243270 5.283126 6.226428 6.524498 7.313879 7.447227 0.000000 2.711202 1.107504 2.188577 2.165532 2.823014 4.103439 5.036720 4.261475 4.945296 6.374437 6.215990 7.407701 7.344290 1.778380 0.000000 4.175858 2.181800 1.110188 2.808434 2.178926 5.205055 6.545998 2.801230 6.843132 7.747539 8.225227 8.994673 9.209142 3.096160 2.542281 0.000000 4.171663 2.183901 1.110379 2.805570 2.179284 5.202193 6.572852 2.801187 7.077411 7.609051 8.447091 8.900768 9.276131 2.536845 3.103456 1.776721 0.000000 2.103704 2.177142 2.829257 1.109184 4.263755 2.728057 4.107078 5.297112 4.585706 5.275301 5.994109 6.539256 6.847025 3.093023 2.501827 2.609285 3.168428 0.000000 2.173555 2.181614 2.777446 1.121198 4.225807 2.792329 4.231942 5.237776 5.016401 5.147119 6.386190 6.492531 7.026728 2.553283 3.091238 3.095252 2.544439 1.786248 0.000000 5.181294 2.803430 2.178119 4.238935 1.109235 6.557485 7.623185 2.182118 7.732440 8.782052 8.956257 9.881115 9.963353 2.570486 3.143177 3.092746 2.532693 4.791443 4.424632 0.000000 5.184861 2.802081 2.178008 4.240868 1.109077 6.559824 7.600251 2.182067 7.519177 8.902303 8.747936 9.965888 9.901395 3.123611 2.591894 2.531989 3.092931 4.441909 4.762259 1.774560 0.000000 1.030014 2.669314 4.128186 2.090601 5.141764 2.087326 2.704825 6.555714 3.050518 3.799285 4.283777 4.850329 5.053023 2.463667 2.949795 4.662430 4.360483 2.978704 2.564695 5.032515 5.296275 0.000000 2.091333 4.103467 5.149020 2.679541 6.546503 1.110571 2.165016 7.689926 3.005913 3.126551 4.283944 4.370909 4.841955 4.638591 4.271423 5.049688 5.347030 2.440889 3.055533 6.888341 6.660434 2.970139 0.000000 2.178309 4.242812 5.299699 2.822291 6.692226 1.119571 2.166180 7.841036 3.451963 2.637649 4.615154 4.044880 4.856766 4.416017 4.746511 5.500065 5.200163 3.162024 2.659964 6.797463 7.029256 2.547894 1.779488 0.000000 7.264711 4.776324 3.539332 6.088882 2.204217 8.559614 9.752842 1.105576 9.855535 10.961094 11.125345 12.119540 12.198538 4.930696 4.949982 3.816940 3.818348 6.281848 6.231347 2.531227 2.529200 7.327837 8.652788 8.802044 0.000000 6.634159 4.280136 2.841490 5.308662 2.197955 7.771181 9.076961 1.106502 9.275256 10.288446 10.616014 11.515083 11.667442 4.808248 4.482978 2.613554 3.161982 5.222538 5.451689 3.108383 2.548888 6.937631 7.662646 8.016371 1.787072 0.000000 6.633826 4.283098 2.844296 5.310032 2.198519 7.772111 9.098851 1.106540 9.452103 10.186645 10.791257 11.443817 11.722495 4.468016 4.826215 3.166150 2.616531 5.527931 5.160905 2.547719 3.108647 6.739230 7.865951 7.815842 1.787237 1.785809 0.000000 2.609898 4.516124 5.978372 3.907487 6.895492 2.738034 2.164947 8.336870 1.095215 3.426209 2.189615 3.919533 3.451690 4.701234 4.101864 6.140058 6.543973 4.092393 4.760807 7.011875 6.637341 2.821719 3.055072 3.787430 9.046967 8.485238 8.784947 0.000000 4.052085 6.422396 7.618633 5.096138 8.944082 2.756951 2.178738 10.168365 3.436862 1.097606 3.917247 2.177877 3.442344 6.448518 6.762562 7.835994 7.548551 5.387085 5.024768 8.956519 9.199834 4.147643 3.282885 2.384694 11.093141 10.370068 10.156490 4.330998 0.000000 4.961263 6.940261 8.441615 6.363407 9.253536 4.732867 3.448781 10.739001 2.176316 3.915983 1.096320 3.438339 2.179827 6.948132 6.488218 8.651251 8.989111 6.582422 7.112271 9.253104 8.926091 4.912031 5.095156 5.580965 11.374035 10.934310 11.206046 2.523575 5.013553 0.000000 5.842478 8.300591 9.663844 7.145231 10.859311 4.732896 3.451008 12.207042 3.920611 2.178350 3.439360 1.096151 2.180055 8.225039 8.422103 9.917701 9.733467 7.446536 7.278573 10.795042 10.961422 5.770377 5.223754 4.726559 13.053313 12.445061 12.300441 5.015615 2.504235 4.346904 0.000000 6.192270 8.515610 10.009503 7.646059 10.997320 5.468211 3.943131 12.458480 3.446341 3.444211 2.183602 2.181691 1.096001 8.434912 8.321943 10.260560 10.337254 7.921873 8.112246 10.928314 10.856221 6.071703 5.914993 5.931660 13.182826 12.693818 12.757883 4.360731 4.348286 2.514334 2.514212 0.000000 C12H19N 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 0 0 158.13509999999997 AuxInfo=1/0/N:8,5,3,13,11,12,2,9,10,4,6,7,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:32NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s5;s7;s7;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1265942 0.2008864 0.1923131 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= 6786 NPrTT= 33741 LenC2= 5882 LenP2D= 19258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.410400792651 -522.505945507818 -0.095544715167 -522.683334532654 -0.177389024836 -522.683330439772 0.000004092882 -522.686935660648 -0.003605220876 -522.687127518669 -0.000191858021 -522.687140677001 -0.000013158332 -522.687142281425 -0.000001604424 -522.687070073716 0.000072207709 -522.687070167264 -0.000000093548 -522.687070168881 -0.000000001617 -522.687070236476 -0.000000067595 -522.687070238135 -0.000000001659 -522.687070238162 -0.000000000026 -522.687070238171 -0.000000000009 -522.687070238 15 5.197802619731e+02 -2.645855408665e+03 8.867929607021e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193010. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 2.20D+02 8.33D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 6.59D+01 2.32D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 1.82D-01 6.33D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 2.15D-05 5.90D-04. 42 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 7.54D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 5.86D-13 6.07D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 2.62D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.622 -4.199 129.879 10.011 4.423 89.023 262.924 -7.745 247.941 25.461 15.747 150.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.600S Mon Mar 5 20:15:42 2018 -13.97606 -9.92044 -9.91391 -9.90755 -9.90099 -9.89976 -9.89936 -9.89903 -9.89341 -9.88797 -9.88746 -9.88735 -9.87895 -0.82004 -0.76718 -0.71865 -0.68855 -0.66651 -0.66019 -0.60918 -0.57578 -0.53937 -0.53120 -0.51889 -0.51031 -0.45528 -0.43077 -0.41418 -0.41051 -0.39883 -0.38452 -0.38075 -0.36682 -0.36475 -0.35615 -0.34586 -0.34124 -0.32785 -0.31084 -0.30658 -0.29515 -0.29215 -0.28781 -0.28394 -0.27374 -0.27186 -0.21914 -0.21358 -0.16534 -0.03164 -0.03116 0.07289 0.08920 0.09275 0.09643 0.10320 0.10977 0.11630 0.12847 0.13712 0.13944 0.14720 0.15016 0.15756 0.16447 0.16645 0.17122 0.17932 0.18103 0.18369 0.19124 0.19392 0.20384 0.20537 0.21623 0.22917 0.23582 0.24098 0.24496 0.25137 0.26395 0.27535 0.27938 0.28356 0.29438 0.29742 0.30738 0.31238 0.31821 0.32902 0.33796 0.34579 0.35621 0.35823 0.36563 0.37111 0.37322 0.37670 0.39538 0.40843 0.41349 0.41812 0.42538 0.43597 0.44098 0.45258 0.45509 0.48894 0.49222 0.49550 0.50637 0.52892 0.53679 0.55866 0.60564 0.61621 0.63505 0.65945 0.68013 0.72013 0.75525 0.77722 0.80091 0.84528 0.86121 0.89214 0.91273 0.91802 0.93927 0.95509 0.97412 0.98992 0.99559 0.99817 1.01174 1.03791 1.04371 1.07186 1.08074 1.08853 1.09573 1.12288 1.14090 1.14696 1.16034 1.17303 1.19022 1.20584 1.24254 1.27084 1.32198 1.33247 1.43588 1.48085 1.58389 22.32809 22.50243 22.54063 22.56143 22.57935 22.61676 22.63284 22.65855 22.67086 22.68064 22.68779 22.78305 31.51994 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 31 32 N C C C C 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 H -0.299711 -0.384762 -0.337984 -0.365100 -0.351969 -0.480202 0.422936 -0.694562 -0.385960 -0.438326 -0.223795 -0.223071 -0.244252 0.178512 0.213287 0.185693 0.183343 0.208105 0.174554 0.193457 0.196385 0.247830 0.222490 0.192680 0.216190 0.209856 0.209161 0.272430 0.230798 0.223071 0.223129 0.225788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.051881 0.007038 0.031052 0.017558 0.037873 -0.065033 0.422936 -0.059355 -0.113530 -0.207528 -0.000724 0.000058 -0.018464 0.00000 2.95769354e-01 -2.87600904e-01 -2.16331843e-01 1.84621674e+02 -4.19947275e+00 1.29878747e+02 1.00109546e+01 4.42325061e+00 8.90232177e+01 -12.7807 -5.8635 -0.0006 0.0004 0.0006 6.9563 21.1010 38.6456 44.0032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0733 38.5745 43.9746 63.9997 97.9575 115.4644 129.9800 149.2204 212.8706 223.9341 229.0732 269.2136 367.5423 404.8316 408.3129 458.3080 510.3299 594.8256 616.5988 684.5808 707.3353 729.1695 747.3942 762.8334 808.4335 847.1237 858.3011 889.9500 913.6844 961.3061 971.5412 981.0852 989.5708 996.2988 1006.0720 1025.4940 1047.1381 1059.1178 1077.8067 1080.0015 1124.5340 1142.4126 1144.0343 1169.3847 1180.3857 1196.0498 1211.8151 1228.2893 1249.4460 1263.1557 1280.5727 1288.3734 1299.1838 1317.7817 1339.5320 1353.5592 1377.6459 1389.5826 1392.3099 1439.7251 1449.0749 1465.2938 1467.4828 1474.6088 1476.9691 1478.2099 1484.4263 1487.7613 1496.6658 1593.7275 1614.9495 2841.4708 2854.6585 2953.2625 2957.7895 2966.7646 2968.9938 2971.8775 2987.3423 2994.2342 3019.4210 3041.6902 3068.2962 3071.1313 3111.5289 3122.7912 3136.3731 3150.9847 3162.4654 3430.2671 3.8318 1.9014 3.5291 2.7212 1.9880 2.8702 2.6614 2.1382 3.9001 3.6532 1.1424 3.0306 3.0014 2.9568 3.7477 2.8472 3.2308 4.7106 6.2820 1.3758 1.8541 1.0699 1.5495 1.1147 3.8299 1.1839 1.2487 1.8560 1.3390 1.2542 1.8150 1.3849 6.1050 1.3939 3.2442 2.1715 1.9656 2.8818 1.8520 1.8487 2.4607 2.5244 1.7908 1.0588 1.1127 1.5048 2.4047 1.3481 1.3148 1.2403 1.0655 1.1171 1.3283 1.3364 1.3979 1.6426 2.4490 1.2672 2.2928 2.1303 1.2167 1.0700 1.0728 1.2110 1.0560 1.1802 1.5384 1.1139 1.0934 6.1749 6.1353 1.0715 1.0714 1.0603 1.0631 1.0855 1.0593 1.0373 1.0835 1.0974 1.1012 1.1025 1.1008 1.0992 1.0869 1.0865 1.0923 1.0951 1.1008 1.0743 0.0010 0.0017 0.0040 0.0066 0.0112 0.0225 0.0265 0.0281 0.1041 0.1079 0.0353 0.1294 0.2389 0.2855 0.3681 0.3524 0.4958 0.9820 1.4072 0.3799 0.5465 0.3352 0.5100 0.3822 1.4748 0.5006 0.5420 0.8661 0.6586 0.6828 1.0093 0.7854 3.5223 0.8152 1.9347 1.3455 1.2699 1.9046 1.2675 1.2704 1.8334 1.9411 1.3810 0.8531 0.9134 1.2683 2.0805 1.1983 1.2093 1.1659 1.0294 1.0925 1.3209 1.3673 1.4779 1.7731 2.7385 1.4416 2.6187 2.6017 1.5053 1.3536 1.3611 1.5514 1.3572 1.5194 1.9973 1.4526 1.4431 9.2407 9.4277 5.0971 5.1439 5.4487 5.4799 5.6293 5.5017 5.3976 5.6969 5.7967 5.9151 6.0096 6.1057 6.1085 6.2001 6.2427 6.3306 6.4064 6.4863 7.4481 0.0462 0.0410 0.0674 0.7044 1.2692 0.3057 2.0846 2.1602 2.2559 0.8025 0.0072 0.5574 2.3610 0.0961 0.7302 8.4586 3.8753 2.9941 0.6853 75.8046 53.9575 11.3815 64.2777 0.9137 4.6739 1.2460 0.0749 6.0489 4.2615 6.7189 6.5745 0.2789 0.0042 1.6866 0.7761 12.8237 13.6322 0.0248 7.8003 2.4741 2.2410 59.0912 5.5612 0.3758 1.3597 2.4515 2.4282 6.6261 0.2544 1.1190 0.4637 0.2323 13.2899 1.2582 13.3282 0.2041 3.4787 13.7843 0.0819 9.6646 43.0932 1.4269 0.4840 25.4814 11.7828 2.3018 3.6753 12.6763 7.3182 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