Gaussian 09 GINC-KIMIK2070 CBGUSER 000228181 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3203.inp" -scrdir="/scratch/" chk=000228181.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 000228181 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 2 38 5 5 6 7 16 5 8 9 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 14 28 29 15 30 31 15 32 33 34 35 36 37 1.3976 1.0115 1.3013 1.5251 1.5425 1.5425 1.1209 1.5203 1.5413 1.5413 1.1239 1.5343 1.1085 1.1048 1.5343 1.1048 1.1085 1.5348 1.1067 1.1061 1.5348 1.1061 1.1068 1.5356 1.1061 1.1066 1.5356 1.1066 1.1061 1.5354 1.1058 1.1073 1.5354 1.1073 1.1058 1.1054 1.1073 1.1057 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 5 5 5 6 6 7 5 5 5 8 8 9 2 2 3 3 3 3 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 4 4 4 13 13 24 6 6 6 14 14 26 7 7 7 14 14 28 8 8 8 15 15 30 9 9 9 15 15 32 10 10 10 11 11 34 12 12 12 13 13 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 38 5 6 7 16 7 16 16 8 9 17 9 17 17 3 4 4 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 102.3246 113.999 110.8971 110.8729 108.1005 110.5763 108.1354 108.1426 110.6445 110.6808 108.4407 111.2014 107.8776 107.8712 116.8785 125.0046 118.1169 110.5539 109.7345 110.0953 109.9007 110.3986 106.0607 110.5548 110.0975 109.7295 110.3968 109.902 106.063 110.6069 110.3059 109.7354 109.7476 110.1084 106.2454 110.6049 109.737 110.3077 110.1103 109.7435 106.2462 111.2602 109.7282 109.9742 109.8731 109.814 106.0581 111.2613 109.9734 109.7283 109.8135 109.873 106.0584 111.3413 109.7983 109.7929 109.9716 109.7537 106.0449 111.3389 109.7943 109.7987 109.754 109.9719 106.045 111.3888 109.9791 109.5908 109.979 109.5909 106.1755 111.2607 109.9246 109.7349 109.9248 109.735 106.1303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 38 1 1 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 8 8 9 9 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 3 4 2 4 2 4 2 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 179.9742 -179.9919 0.0063 -61.4821 118.5196 61.7625 -118.2358 -179.8624 0.1393 -179.3109 59.3082 -57.0649 57.2739 -64.107 179.5199 -60.9517 177.6673 61.2943 179.2992 57.0534 -59.3209 -57.2716 -179.5174 64.1083 60.9496 -61.2962 -177.6705 117.9608 -62.0411 -118.3076 61.6905 -0.1668 179.8314 179.746 58.1431 -58.5782 56.3145 -65.2884 177.9903 -61.7834 176.6137 59.8924 -179.7302 58.5918 -58.1325 -56.3194 -177.9975 65.2782 61.7823 -59.8957 -176.62 -56.1888 -177.9942 65.7099 65.0938 -56.7116 -173.0076 -178.2568 59.9378 -56.3582 56.1842 -65.714 177.9902 178.2544 56.3563 -59.9396 -65.0936 173.0083 56.7124 -55.7791 -177.8109 65.9736 66.1524 -55.8794 -172.0949 -177.2349 60.7333 -55.4823 55.7895 -65.9628 177.8203 177.2474 55.495 -60.7219 -66.1403 172.1074 55.8905 55.1865 177.3841 -66.2549 176.9077 -60.8948 55.4662 -66.8051 55.3925 171.7535 -55.1843 -177.3819 66.2571 66.8067 -55.391 -171.752 -176.9062 60.8962 -55.4648 55.5435 177.5486 -66.0928 177.4748 -60.52 55.8386 -66.2319 55.7733 172.1319 -55.5482 -177.5533 66.0879 66.2276 -55.7775 -172.1363 -177.4786 60.5163 -55.8425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8721 LenP2D= 28803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.11D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00458 0.00462 0.00482 0.00483 0.00555 0.00567 0.00577 0.01321 0.01777 0.01819 0.01844 0.01884 0.01943 0.03355 0.03627 0.03671 0.03765 0.03864 0.03882 0.03950 0.04126 0.04270 0.04745 0.04750 0.04783 0.04812 0.04842 0.04887 0.05206 0.05251 0.05451 0.05470 0.05483 0.05580 0.05788 0.06012 0.06504 0.06558 0.07825 0.08027 0.08029 0.08065 0.08071 0.08098 0.08104 0.08112 0.08113 0.08132 0.08196 0.08337 0.08594 0.08679 0.12028 0.12031 0.12040 0.12049 0.13839 0.14172 0.14695 0.15868 0.16071 0.17377 0.17979 0.20492 0.21110 0.21639 0.22700 0.26451 0.27162 0.27181 0.27242 0.27426 0.27751 0.27776 0.27926 0.28669 0.28718 0.28932 0.29060 0.29121 0.30298 0.31204 0.31381 0.32455 0.32760 0.32796 0.32886 0.32891 0.32904 0.32951 0.32955 0.32961 0.32983 0.33019 0.33020 0.33023 0.33037 0.33045 0.33049 0.33085 0.33109 0.33161 0.33175 0.34121 0.45097 0.46333 0.68885 RFO step: Lambda=-5.41520446D-07. 1 2 3 0.00204870 0.00000203 0.00000000 0.00000119 0.00000012 0.00000012 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 R33 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.80361 1.87333 2.48744 2.89865 2.94194 2.94196 2.09766 2.87708 2.94361 2.94370 2.09206 2.92237 2.09226 2.09335 2.92229 2.09327 2.09229 2.92437 2.09664 2.09156 2.92434 2.09153 2.09676 2.92374 2.09303 2.09847 2.92385 2.09855 2.09304 2.92332 2.09291 2.09666 2.92336 2.09664 2.09292 2.09269 2.09685 2.09239 2.09782 1.76523 1.95382 1.95445 1.95242 1.87611 1.92433 1.87616 1.87637 1.94694 1.94650 1.87945 1.93013 1.87873 1.87875 1.99634 2.18885 2.09799 1.94668 1.88996 1.91549 1.92137 1.92452 1.86368 1.94693 1.91579 1.88960 1.92452 1.92106 1.86378 1.93979 1.91712 1.91167 1.90286 1.92311 1.86790 1.93980 1.91171 1.91712 1.92312 1.90282 1.86787 1.94547 1.91618 1.90934 1.92487 1.90433 1.86167 1.94500 1.90947 1.91639 1.90445 1.92491 1.86166 1.94530 1.91635 1.90542 1.92546 1.90523 1.86415 1.94522 1.90548 1.91637 1.90522 1.92541 1.86422 1.93768 1.92470 1.90447 1.92490 1.90441 1.86607 1.93745 1.92425 1.90562 1.92428 1.90549 1.86515 3.14129 -3.13807 -0.00086 -1.07958 2.06614 1.09078 -2.04668 -3.13644 0.00928 -3.13190 1.03450 -0.99381 0.96536 -1.15143 3.10345 -1.07506 3.09134 1.06303 3.13031 0.99184 -1.03655 -0.96579 -3.10426 1.15053 1.07449 -1.06398 -3.09236 2.05976 -1.08645 -2.05557 1.08140 0.00198 3.13895 -3.13608 1.03981 -1.00700 0.97008 -1.13723 3.09915 -1.07787 3.09801 1.05121 3.13574 1.00661 -1.04019 -0.97016 -3.09929 1.13710 1.07777 -1.05136 -3.09816 -0.97342 -3.11162 1.13421 1.12501 -1.01319 -3.05055 -3.10632 1.03867 -0.99869 0.97385 -1.13372 3.11192 3.10730 0.99973 -1.03781 -1.12408 3.05153 1.01399 -0.97513 -3.11408 1.13092 1.14056 -0.99840 -3.03658 -3.09754 1.04669 -0.99149 0.97521 -1.13081 3.11406 3.09769 0.99167 -1.04664 -1.14045 3.03671 0.99840 0.96481 3.10367 -1.13477 3.09801 -1.04632 0.99843 -1.14575 0.99311 3.03786 -0.96484 -3.10358 1.13478 1.14567 -0.99307 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0.00045 0.00063 0.00048 0.00092 -0.00047 -0.00033 -0.00077 -0.00064 -0.00049 -0.00093 -0.00018 -0.00003 -0.00047 0.00051 0.00037 0.00075 0.00025 0.00011 0.00049 0.00072 0.00058 0.00096 -0.00065 -0.00051 -0.00088 -0.00084 -0.00070 -0.00107 -0.00036 -0.00022 -0.00059 2.80348 1.87293 2.48789 2.89851 2.94209 2.94213 2.09762 2.87691 2.94387 2.94392 2.09175 2.92241 2.09230 2.09338 2.92235 2.09331 2.09233 2.92448 2.09670 2.09157 2.92445 2.09155 2.09682 2.92379 2.09299 2.09856 2.92390 2.09864 2.09299 2.92349 2.09288 2.09673 2.92354 2.09670 2.09289 2.09271 2.09692 2.09234 2.09791 1.76580 1.95366 1.95425 1.95237 1.87643 1.92401 1.87628 1.87654 1.94691 1.94664 1.87913 1.93010 1.87889 1.87883 1.99610 2.18853 2.09855 1.94685 1.88969 1.91529 1.92151 1.92433 1.86403 1.94706 1.91560 1.88933 1.92434 1.92123 1.86413 1.93974 1.91691 1.91179 1.90274 1.92306 1.86821 1.93967 1.91185 1.91703 1.92305 1.90268 1.86819 1.94537 1.91601 1.90925 1.92488 1.90430 1.86208 1.94493 1.90940 1.91619 1.90441 1.92491 1.86206 1.94516 1.91619 1.90535 1.92553 1.90519 1.86453 1.94505 1.90544 1.91620 1.90517 1.92548 1.86461 1.93739 1.92474 1.90441 1.92492 1.90435 1.86645 1.93728 1.92424 1.90557 1.92427 1.90541 1.86550 -3.14141 -3.13988 0.00007 -1.07747 2.06567 1.09228 -2.04777 -3.13457 0.00857 -3.13246 1.03383 -0.99464 0.96525 -1.15164 3.10307 -1.07528 3.09101 1.06255 3.13097 0.99277 -1.03578 -0.96567 -3.10387 1.15076 1.07469 -1.06350 -3.09205 2.05978 -1.08354 -2.05551 1.08435 0.00202 -3.14130 -3.13593 1.04028 -1.00686 0.97009 -1.13689 3.09916 -1.07802 3.09818 1.05105 3.13559 1.00654 -1.04067 -0.97028 -3.09933 1.13665 1.07787 -1.05118 -3.09838 -0.97376 -3.11178 1.13371 1.12452 -1.01350 -3.05120 -3.10640 1.03877 -0.99893 0.97422 -1.13320 3.11211 3.10739 0.99997 -1.03790 -1.12357 3.05219 1.01432 -0.97531 -3.11414 1.13054 1.13999 -0.99884 -3.03734 -3.09782 1.04653 -0.99197 0.97566 -1.13017 3.11435 3.09818 0.99235 -1.04631 -1.13971 3.03765 0.99899 0.96525 3.10395 -1.13404 3.09817 -1.04632 0.99888 -1.14512 0.99359 3.03878 -0.96531 -3.10390 1.13402 1.14503 -0.99356 -3.03883 -3.09818 1.04641 -0.99886 0.97083 3.10829 -1.13046 3.10429 -1.04144 1.00300 -1.13512 1.00234 3.04678 -0.97100 -3.10844 1.13038 1.13498 -1.00247 -3.04683 -3.10436 1.04138 -1.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000029 0.007895 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.979685e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 2 38 5 5 6 7 16 5 8 9 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 14 28 29 15 30 31 15 32 33 34 35 36 37 1.4836 0.9913 1.3163 1.5339 1.5568 1.5568 1.11 1.5225 1.5577 1.5577 1.1071 1.5465 1.1072 1.1078 1.5464 1.1077 1.1072 1.5475 1.1095 1.1068 1.5475 1.1068 1.1096 1.5472 1.1076 1.1105 1.5472 1.1105 1.1076 1.547 1.1075 1.1095 1.547 1.1095 1.1075 1.1074 1.1096 1.1072 1.1101 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 5 5 5 6 6 7 5 5 5 8 8 9 2 2 3 3 3 3 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 4 4 4 13 13 24 6 6 6 14 14 26 7 7 7 14 14 28 8 8 8 15 15 30 9 9 9 15 15 32 10 10 10 11 11 34 12 12 12 13 13 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 38 5 6 7 16 7 16 16 8 9 17 9 17 17 3 4 4 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 101.14 111.9459 111.982 111.8655 107.4934 110.2558 107.4958 107.5081 111.5515 111.526 107.6843 110.5884 107.6433 107.6445 114.3818 125.412 120.2058 111.5363 108.287 109.7497 110.0863 110.2667 106.7807 111.5511 109.7664 108.2661 110.2668 110.0688 106.7867 111.1415 109.8431 109.5304 109.0261 110.1862 107.0226 111.1425 109.5327 109.8432 110.1868 109.0234 107.0212 111.4672 109.7892 109.3971 110.2869 109.1098 106.6658 111.4405 109.4048 109.801 109.1167 110.289 106.6653 111.4575 109.7988 109.1726 110.321 109.1619 106.808 111.4529 109.1758 109.8 109.1613 110.3179 106.8121 111.0212 110.2775 109.1179 110.2887 109.1144 106.918 111.0078 110.2516 109.1841 110.2531 109.1766 106.8653 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 1 1 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 8 8 9 9 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 3 4 2 4 2 4 2 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 -180.0172 -179.7979 -0.0492 -61.8556 118.3813 62.4969 -117.2662 -179.705 0.532 -179.4444 59.2726 -56.9409 55.3112 -65.9718 177.8146 -61.5964 177.1206 60.9071 179.3533 56.828 -59.39 -55.3359 -177.8613 65.9207 61.564 -60.9614 -177.1794 118.0156 -62.2492 -117.7754 61.9598 0.1136 -180.1512 -179.6839 59.5765 -57.6968 55.5813 -65.1583 177.5684 -61.7573 177.5032 60.2299 179.6647 57.6746 -59.5984 -55.586 -177.5761 65.1509 61.7518 -60.2383 -177.5113 -55.7727 -178.2825 64.9854 64.4581 -58.0517 -174.7837 -177.9791 59.5111 -57.2209 55.7972 -64.9575 178.2999 178.0351 57.2804 -59.4623 -64.4053 174.84 58.0973 -55.8706 -178.4239 64.7971 65.3492 -57.2041 -173.9831 -177.4757 59.971 -56.808 55.8756 -64.7906 178.4227 177.4847 56.8184 -59.9682 -65.343 173.9907 57.2041 55.2798 177.8272 -65.0174 177.5031 -59.9495 57.2059 -65.6465 56.9009 174.0563 -55.281 -177.8219 65.0183 65.6423 -56.8985 -174.0584 -177.5027 59.9565 -57.2034 55.5956 178.0708 -64.8134 177.8484 -59.6764 57.4394 -65.0784 57.3968 174.5126 -55.5972 -178.0715 64.8163 65.0776 -57.3968 -174.509 -177.8463 59.6794 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397645 0.000000 3.674778 2.411130 0.000000 2.741999 2.504833 2.611954 0.000000 2.264103 1.301278 1.525062 1.520265 0.000000 4.271397 2.986855 1.542509 3.676048 2.526523 0.000000 4.272352 2.988798 1.542519 3.673433 2.526165 2.535974 0.000000 3.825938 3.543294 3.132432 1.541294 2.517747 3.741731 4.520337 0.000000 3.830637 3.546111 3.129789 1.541252 2.518264 4.519300 3.735862 2.543472 0.000000 5.750747 4.412168 2.528888 4.935042 3.883132 1.534309 2.964445 4.875029 5.492818 0.000000 5.751455 4.413480 2.528912 4.933122 3.882911 2.964445 1.534312 5.495620 4.868402 2.537024 0.000000 4.840464 4.852234 4.548772 2.529062 3.876343 5.248474 5.825990 1.534752 2.966848 6.282049 6.772224 0.000000 4.844089 4.854242 4.546985 2.529003 3.876659 5.826484 5.242923 2.966846 1.534761 6.771089 6.275814 2.534609 0.000000 6.163287 4.765794 2.960557 5.568422 4.378670 2.533975 2.533993 5.857544 5.852612 1.535649 1.535648 7.251224 7.247306 0.000000 5.526203 5.462741 4.870453 2.958753 4.366516 5.875592 5.872992 2.535327 2.535297 6.737420 6.735199 1.535359 1.535358 7.481260 0.000000 4.419113 3.318956 1.120949 2.604382 2.155129 2.170774 2.170877 2.797959 2.794906 2.760062 2.760183 4.039645 4.037594 3.315083 4.172586 0.000000 2.248123 2.622259 3.542008 1.123926 2.157637 4.494887 4.491088 2.168496 2.168375 5.869605 5.866717 2.764532 2.764354 6.488712 3.321255 3.698728 0.000000 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4.826471 5.482506 1.110465 2.831413 6.122497 6.649733 2.179868 6.482594 2.614363 6.056027 3.101123 2.506723 4.228834 4.076625 3.945038 4.967315 6.014664 4.758468 1.779141 0.000000 6.374194 5.012585 2.845364 5.046280 4.250322 3.400224 2.183051 5.476527 4.809507 2.831512 1.110505 6.639011 6.102971 2.180039 6.465379 2.614493 6.048494 4.077779 4.228684 2.507182 3.101088 4.752918 6.014034 4.949474 3.925317 3.841895 2.659860 0.000000 6.448119 5.080605 3.523720 5.830131 4.739355 3.989458 2.185990 6.581293 5.659681 3.513469 1.107587 7.846362 7.094643 2.192980 7.723060 3.801117 6.664232 4.219994 5.038667 2.525826 2.513785 6.054720 7.014530 5.478451 4.985031 4.359006 3.841785 1.779168 0.000000 5.736539 5.722011 5.271834 3.520788 4.725841 5.763975 6.645183 2.186879 3.993416 6.717757 7.486251 1.107521 3.513241 7.834183 2.193088 4.697654 3.797654 6.481815 5.058863 6.652918 7.300265 2.494031 2.528363 5.038195 4.231708 7.296079 6.295842 7.142818 8.478700 0.000000 4.605313 4.990293 5.238288 2.833999 4.229506 5.958113 6.486800 2.180262 3.397126 7.179952 7.623589 1.109506 2.826338 8.128144 2.179635 4.932686 2.604276 6.455668 5.404200 6.359064 6.961690 3.090925 2.499401 4.217999 4.081463 7.834591 6.986975 7.460908 8.520847 1.779960 0.000000 4.603014 4.988813 5.236296 2.834021 4.229277 6.496643 5.936976 3.397150 2.180281 7.630135 7.160268 2.826324 1.109494 8.120029 2.179641 4.934830 2.604288 6.968244 6.381781 5.371361 6.433131 4.081534 4.217942 2.499500 3.090971 8.532868 7.470998 6.968982 7.805925 3.836749 2.649961 0.000000 5.733551 5.719928 5.268594 3.520846 4.725535 6.652646 5.737699 3.993487 2.186887 7.489767 6.691462 3.513216 1.107527 7.820334 2.193076 4.701360 3.797707 7.302999 6.674327 5.020072 6.453450 4.231873 5.038236 2.528356 2.494031 8.487327 7.151919 6.272335 7.258533 4.359439 3.836758 1.780004 0.000000 7.366136 5.883150 4.009094 6.626975 5.486372 3.517480 3.517283 6.861487 6.850960 2.192643 2.192840 8.228580 8.219881 1.107404 8.411606 4.175647 7.556583 3.853542 4.360138 4.360158 3.852598 6.114442 7.043430 7.025847 6.102101 2.537063 2.500875 2.501214 2.537366 8.577771 9.017419 9.009155 8.563475 0.000000 6.123793 4.666682 3.415214 6.015173 4.634725 2.833573 2.833058 6.486414 6.473273 2.179336 2.179343 7.972436 7.961814 1.109607 8.322890 4.043119 6.771696 2.669558 3.842230 3.841520 2.668074 5.988809 6.523349 6.500992 5.973970 2.502766 3.091942 3.092054 2.502783 8.453275 8.583873 8.573607 8.436133 1.781216 0.000000 6.391099 6.517980 6.086292 4.003280 5.467228 7.089528 7.071098 3.517889 3.517856 7.988396 7.971875 2.191993 2.192035 8.753605 1.107243 5.408426 4.172412 7.824556 6.707029 6.674165 7.807644 3.842251 4.358587 4.358592 3.842131 8.802367 7.519350 7.500924 8.776725 2.535116 2.503703 2.503734 2.535137 9.482161 9.428283 0.000000 6.130406 5.847881 4.829984 3.409956 4.614301 5.808404 5.790738 2.833379 2.833218 6.492784 6.476817 2.180380 2.180305 7.228966 1.110121 3.968417 4.039119 6.679926 5.511347 5.480106 6.664290 2.659969 3.843274 3.843064 2.659665 7.340781 5.916513 5.898124 7.316630 2.505820 3.092751 3.092683 2.505641 7.869477 8.004168 1.780892 0.000000 0.991321 1.937037 4.334617 3.727061 3.083491 4.773307 4.774620 4.788313 4.785142 6.224720 6.225897 5.813684 5.811036 6.538581 6.536869 5.195883 3.201779 4.233046 4.937004 4.938565 4.234803 5.485935 4.526490 4.520809 5.483151 6.732084 6.882925 6.883977 6.733935 6.663835 5.524959 5.522055 6.659925 7.643865 6.232392 7.370793 7.115824 0.000000 0.8648383 0.3404301 0.3061480 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= 192 192 192 192 193 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8678 LenP2D= 28628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.17D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.876626828754 -637.947363778730 -0.070736949976 -638.210831348302 -0.263467569572 -638.197354310360 0.013477037942 -638.242361765845 -0.045007455486 -638.243919185559 -0.001557419714 -638.244037346099 -0.000118160540 -638.244056656960 -0.000019310861 -638.244997137822 -0.000940480862 -638.244998386133 -0.000001248310 -638.244998260159 0.000000125974 -638.244998455102 -0.000000194943 -638.244998483850 -0.000000028748 -638.244998484779 -0.000000000929 -638.244998484820 -0.000000000042 -638.244998484822 -0.000000000002 -638.244998484834 -0.000000000013 -638.244998485 17 6.352555571234e+02 -3.626952962191e+03 1.282395810955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03289977e-02 1.92149474e-01 5.20626566e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021112145 -0.044145377 -0.000259539 0.039340529 0.014554106 0.000120961 -0.005351009 -0.005298209 -0.000002499 -0.000007851 -0.014004284 -0.000135378 -0.011021640 0.014868390 0.000049332 0.001707901 -0.000109750 0.004516576 0.001625035 -0.000059103 -0.004476124 -0.000168748 -0.001403589 0.005982031 -0.000145977 -0.001354723 -0.005940257 0.004388581 0.000526816 0.006727461 0.004352220 0.000588690 -0.006784950 -0.002819900 0.003123544 0.006430653 -0.002793164 0.003173671 -0.006415661 0.005823779 0.003482208 0.000023844 -0.006523654 0.003364659 0.000027714 0.003592651 -0.006532138 -0.000031417 0.005789285 0.007371725 0.000097420 -0.001236111 0.000413482 -0.002240681 -0.001571765 0.000669063 0.001402575 -0.001558222 0.000682485 -0.001391042 -0.001232945 0.000384674 0.002258723 -0.000030937 0.001999521 -0.000759006 0.000070999 -0.000898552 0.000383813 0.000067551 -0.000895608 -0.000415137 -0.000045016 0.002019390 0.000738926 0.000912118 0.000033587 0.001246770 -0.001450998 0.001915877 -0.001106425 -0.001454391 0.001910486 0.001125247 0.000915475 0.000054049 -0.001251720 -0.000235358 0.000922756 0.001323658 -0.000181134 -0.001648265 -0.001265405 -0.000185830 -0.001664185 0.001265510 -0.000233437 0.000943539 -0.001311938 0.001229042 0.001305433 0.000009409 -0.000569985 -0.001920196 -0.000011102 -0.001435108 0.000461714 0.000001296 0.002353878 0.000854030 -0.000006886 -0.010803716 0.014310081 0.000073247 0.044145377 0.007112229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.251377547944 -638.251419331484 -0.000041783541 -638.251418512993 0.000000818491 -638.251419528471 -0.000001015478 -638.251419561222 -0.000000032751 -638.251419562979 -0.000000001757 -638.251419564704 -0.000000001725 -638.251419564702 0.000000000002 -638.251419565 8 6.348351261804e+02 -3.603314505126e+03 1.270825980191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782853 -14.030522 -9.927260 -9.901471 -9.898345 -9.889448 -9.889428 -9.887363 -9.887361 -9.886637 -9.884401 -9.884351 -9.883327 -9.883029 -9.882932 -0.957311 -0.795932 -0.745349 -0.737756 -0.672338 -0.664207 -0.660588 -0.659376 -0.565514 -0.543943 -0.542432 -0.536013 -0.492200 -0.490563 -0.477905 -0.440332 -0.419072 -0.400257 -0.392508 -0.385778 -0.379615 -0.378394 -0.374473 -0.371971 -0.354902 -0.342411 -0.328258 -0.324599 -0.324288 -0.322807 -0.309336 -0.294764 -0.293160 -0.289785 -0.289242 -0.275260 -0.266429 -0.262178 -0.259954 -0.254421 -0.251770 -0.209567 -0.198317 -0.030334 0.025337 0.077464 0.086083 0.095205 0.099908 0.100863 0.108040 0.112272 0.116106 0.118099 0.126119 0.130570 0.138270 0.143781 0.154653 0.161446 0.165840 0.176070 0.179913 0.182997 0.192022 0.192980 0.196336 0.201005 0.201179 0.202853 0.210654 0.211849 0.214153 0.216895 0.219170 0.226605 0.231243 0.236091 0.243197 0.248082 0.256759 0.288129 0.293037 0.302216 0.307731 0.309069 0.313007 0.321779 0.327795 0.336706 0.340004 0.343224 0.363177 0.368550 0.369968 0.380463 0.394172 0.405528 0.418980 0.423711 0.437545 0.443241 0.460236 0.461926 0.463187 0.482257 0.483643 0.489427 0.501166 0.510217 0.517619 0.529927 0.534377 0.550305 0.600184 0.604128 0.612370 0.623360 0.647496 0.661825 0.682255 0.722896 0.726702 0.731629 0.745240 0.751118 0.816002 0.843140 0.865156 0.883285 0.900029 0.927618 0.956334 0.960010 0.974079 0.976774 0.993961 1.004193 1.009391 1.056792 1.089368 1.099782 1.107611 1.112016 1.116371 1.117180 1.127901 1.150980 1.173584 1.182455 1.184112 1.201184 1.207052 1.220829 1.227152 1.235784 1.242328 1.264882 1.353355 1.382467 1.406447 1.436596 1.480987 1.514794 1.537509 1.646731 22.438871 22.521575 22.580953 22.599581 22.617446 22.636171 22.663450 22.675159 22.680884 22.690188 22.690464 22.708795 22.723169 31.524909 41.464094 29.118670 22.047456 15.953307 15.957673 15.956839 15.957575 15.958065 15.957946 15.958585 15.958409 15.958359 15.958410 15.958467 15.957212 15.957454 2.482789 1.929051 1.331344 1.471160 1.537785 1.394868 1.450395 1.402407 1.537629 1.339901 1.410418 1.385874 1.151262 1.296486 1.556267 1.180535 1.040285 1.029518 1.280940 0.968812 0.970087 1.343446 1.171033 1.466790 1.238574 1.289773 1.144549 1.338338 1.237849 1.213651 1.614818 1.173949 1.207575 1.191030 1.134638 1.175344 1.239375 1.248696 1.373138 1.406135 1.335871 2.040617 2.070134 1.946580 2.555922 1.508227 1.327549 1.126765 1.104934 0.940822 0.965668 1.059085 1.081628 1.015196 1.138016 1.023329 1.019588 1.173810 0.873776 1.302891 1.206572 1.332772 1.446275 1.479123 1.217465 1.387908 1.481351 1.395138 1.352678 1.569139 1.461125 1.111037 1.173813 1.228058 1.115675 1.250160 1.155974 0.998136 1.412557 1.309680 1.552849 1.285721 1.466322 1.595938 1.571062 1.325498 1.656430 1.468469 1.344132 1.698925 1.793368 1.358762 1.472818 1.758644 1.337375 1.733132 1.918217 1.904493 1.819099 1.838960 2.291986 2.449099 2.288588 2.049318 2.578944 2.441041 2.565525 2.449535 2.297978 2.083735 2.378326 2.386906 2.305738 2.547198 2.144701 2.053144 2.226257 1.979674 2.242614 1.743613 1.788915 1.677711 2.184748 1.558003 2.132721 2.085491 2.366694 2.750145 2.819814 3.072300 2.888825 3.034454 2.961580 3.128591 3.117476 3.011386 2.831483 2.972898 3.155217 3.152441 2.890646 2.983015 2.692821 2.635116 2.554413 2.615016 2.579142 2.962596 2.727491 2.602061 2.753171 2.707821 2.681604 2.682354 2.707687 2.846991 2.683982 2.732825 2.912604 2.986528 2.791128 2.851884 2.907061 3.655210 3.420297 4.577989 57.422457 57.420914 57.418032 57.412455 57.411257 57.409035 57.399643 57.366349 57.366484 57.387544 57.378761 57.390492 57.394689 80.063747 105.851694 6.348351261804D+02 PT1873.100S Sun Jan 7 00:58:35 2018 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 33 34 35 36 37 38 O N C C C C C C C C C C C C C H H H H H H H H H 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1363 0.8974 -0.0009 0.9077 -92.2847 -89.1209 -93.4449 -0.8692 -0.0141 0.0474 -0.6679 2.4959 -1.8281 -0.8692 -0.0141 0.0474 -3.1922 -58.8098 -0.3042 2.5534 -3.1073 -0.0981 -0.4726 -5.2225 -0.3956 0.0332 -3667.5818 -784.7485 -719.1444 7.0567 -0.7540 7.2103 2.1011 -1.0009 0.1274 -805.3319 -734.5016 -299.7284 0.0031 -0.2856 -0.8937 0 -638.2514196 6.357E-9 5.562E-5 -0.4965418,1.8556632,-1.3591214,-0.646223,-0.0104701,0.035276 C01 [X(C13H23N1O1)] -0.0536264 0.3530663 -0.0003469 @ 0.000131453 -0.000158856 0.000029675 0.000068177 -0.000175828 0.000035744 -0.000072117 0.000009797 0.000095881 -0.000060037 -0.000124300 0.000013003 -0.000090875 0.000243505 -0.000188992 0.000034630 -0.000038989 -0.000009879 0.000060555 -0.000041281 -0.000029512 0.000035473 0.000002337 0.000089686 0.000029098 -0.000011417 -0.000056417 0.000027259 0.000028826 0.000062272 0.000031797 0.000041365 -0.000038463 -0.000048418 0.000014755 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186.14519999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228181 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3769.inp" -scrdir="/scratch/" chk=000228181-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 000228181 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000244 0.000056 0.010771 0.003908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.4019809473 196 452 196 58 58 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 38 38 38 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 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483605 0.000000 3.736381 2.398436 0.000000 2.756295 2.524500 2.649656 0.000000 2.322373 1.316297 1.533901 1.522487 0.000000 4.358690 2.994056 1.556809 3.732367 2.562074 0.000000 4.357034 2.997527 1.556817 3.721982 2.560324 2.554513 0.000000 3.857508 3.588148 3.206872 1.557694 2.546901 3.838940 4.601250 0.000000 3.854918 3.586203 3.203712 1.557740 2.546554 4.606505 3.816997 2.561155 0.000000 5.848640 4.426164 2.565685 5.015490 3.932834 1.546453 2.984154 5.002939 5.610077 0.000000 5.847532 4.428695 2.565880 5.007759 3.931802 2.984687 1.546409 5.608260 4.983191 2.550512 0.000000 4.853151 4.904560 4.642231 2.561255 3.915644 5.363378 5.924479 1.547509 2.987514 6.438183 6.911736 0.000000 4.851059 4.903122 4.640084 2.561295 3.915420 5.934645 5.341033 2.987590 1.547493 6.918520 6.417261 2.549907 0.000000 6.261892 4.778473 3.004883 5.651541 4.434430 2.556665 2.556272 5.987615 5.976945 1.547177 1.547237 7.408845 7.400293 0.000000 5.546378 5.523036 4.980060 2.998871 4.414695 6.003500 5.985962 2.557204 2.557142 6.911780 6.896404 1.546952 1.546977 7.660816 0.000000 4.469141 3.302944 1.110031 2.646088 2.146780 2.166768 2.166939 2.877040 2.880546 2.789989 2.790165 4.153527 4.155994 3.354681 4.310323 0.000000 2.218813 2.621579 3.547647 1.107072 2.137193 4.520279 4.510722 2.167341 2.167397 5.916797 5.909500 2.786469 2.786491 6.535043 3.350574 3.714346 0.000000 4.039187 2.690797 2.175127 4.158342 2.782557 1.107175 2.820846 4.469655 5.160244 2.189385 3.393587 6.017027 6.544139 2.842169 6.745626 3.075282 4.743179 0.000000 4.448908 3.310909 2.194600 3.635824 2.787247 1.107753 3.516382 3.329863 4.714184 2.192128 3.990854 4.814366 5.853631 3.517899 5.671356 2.502791 4.373876 1.777961 0.000000 4.445653 3.315814 2.194793 3.617688 2.784381 3.516493 1.107712 4.698107 3.297609 3.990647 2.192061 5.830282 4.779500 3.517611 5.640060 2.503587 4.356910 3.827413 4.360228 0.000000 4.037612 2.694878 2.174876 4.148973 2.780992 2.820101 1.107195 5.158950 4.446593 3.392143 2.189136 6.537546 5.993917 2.840982 6.729807 3.075250 4.734110 2.634244 3.826904 1.778013 0.000000 4.594860 3.989751 2.878223 2.197880 2.795628 3.408754 4.286005 1.109492 2.845644 4.306776 5.028633 2.178348 3.403255 5.346369 2.835379 2.253896 3.091004 4.256792 2.910743 4.471881 5.008216 0.000000 3.701676 3.519556 3.506784 2.191839 2.774813 3.736613 5.000276 1.106804 3.518829 5.008967 6.009373 2.191317 3.988748 6.142789 3.516672 3.421449 2.496115 4.208819 3.013395 5.284530 5.394565 1.781845 0.000000 3.697115 3.516156 3.501768 2.191897 2.774221 4.998740 3.711115 3.518827 1.106789 6.004027 4.985031 3.988717 2.191300 6.124963 3.516628 3.426355 2.496258 5.387473 5.293425 2.979715 4.178739 3.854131 4.356298 0.000000 4.592691 3.988029 2.874602 2.197970 2.795388 4.290219 3.385149 2.845621 1.109558 5.029301 4.284530 3.403102 2.178349 5.333899 2.835234 2.258596 3.091111 5.008261 4.486607 2.876791 4.233217 2.681047 3.854165 1.781870 0.000000 6.449844 5.076842 3.523480 5.841484 4.740825 2.185876 3.988873 5.686460 6.586472 1.107585 3.513463 7.124672 7.858668 2.192899 7.746523 3.800898 6.675296 2.513610 2.526019 5.038345 4.218338 5.014236 5.510439 7.010803 6.058537 0.000000 6.375323 5.010309 2.845225 5.054377 4.251389 2.182961 3.399823 4.826472 5.482506 1.110465 2.831414 6.122497 6.649733 2.179868 6.482594 2.614363 6.056028 3.101123 2.506723 4.228835 4.076625 3.945038 4.967315 6.014664 4.758468 1.779141 0.000000 6.374193 5.012585 2.845364 5.046280 4.250321 3.400225 2.183051 5.476527 4.809507 2.831512 1.110506 6.639011 6.102970 2.180040 6.465378 2.614493 6.048495 4.077779 4.228684 2.507183 3.101088 4.752918 6.014033 4.949473 3.925317 3.841895 2.659860 0.000000 6.448119 5.080605 3.523720 5.830131 4.739355 3.989459 2.185991 6.581294 5.659681 3.513469 1.107587 7.846362 7.094643 2.192980 7.723060 3.801117 6.664232 4.219994 5.038667 2.525826 2.513785 6.054720 7.014530 5.478451 4.985031 4.359006 3.841786 1.779169 0.000000 5.736540 5.722012 5.271835 3.520788 4.725842 5.763976 6.645182 2.186879 3.993416 6.717757 7.486251 1.107521 3.513240 7.834183 2.193088 4.697654 3.797654 6.481815 5.058863 6.652918 7.300266 2.494032 2.528364 5.038196 4.231708 7.296080 6.295843 7.142818 8.478701 0.000000 4.605313 4.990292 5.238288 2.833999 4.229506 5.958113 6.486800 2.180262 3.397125 7.179952 7.623589 1.109505 2.826338 8.128143 2.179635 4.932686 2.604276 6.455668 5.404200 6.359064 6.961690 3.090924 2.499401 4.217999 4.081463 7.834590 6.986975 7.460907 8.520847 1.779960 0.000000 4.603014 4.988813 5.236296 2.834021 4.229277 6.496643 5.936976 3.397150 2.180281 7.630135 7.160267 2.826324 1.109494 8.120029 2.179641 4.934830 2.604288 6.968244 6.381781 5.371361 6.433131 4.081534 4.217942 2.499500 3.090971 8.532868 7.470999 6.968981 7.805925 3.836749 2.649962 0.000000 5.733551 5.719928 5.268594 3.520847 4.725535 6.652647 5.737698 3.993488 2.186887 7.489767 6.691462 3.513217 1.107528 7.820335 2.193076 4.701361 3.797708 7.302999 6.674327 5.020073 6.453450 4.231874 5.038236 2.528357 2.494032 8.487327 7.151920 6.272335 7.258533 4.359439 3.836759 1.780003 0.000000 7.366135 5.883150 4.009093 6.626975 5.486371 3.517481 3.517282 6.861487 6.850959 2.192643 2.192840 8.228580 8.219880 1.107404 8.411606 4.175646 7.556583 3.853542 4.360138 4.360158 3.852598 6.114442 7.043430 7.025847 6.102100 2.537063 2.500875 2.501214 2.537366 8.577771 9.017418 9.009154 8.563475 0.000000 6.123794 4.666682 3.415214 6.015174 4.634725 2.833573 2.833059 6.486414 6.473273 2.179336 2.179343 7.972436 7.961814 1.109607 8.322890 4.043119 6.771696 2.669558 3.842230 3.841521 2.668075 5.988809 6.523349 6.500992 5.973970 2.502765 3.091942 3.092054 2.502783 8.453276 8.583873 8.573607 8.436134 1.781216 0.000000 6.391099 6.517980 6.086292 4.003281 5.467229 7.089529 7.071097 3.517890 3.517856 7.988397 7.971875 2.191993 2.192035 8.753606 1.107243 5.408427 4.172412 7.824556 6.707029 6.674165 7.807644 3.842251 4.358587 4.358593 3.842132 8.802368 7.519350 7.500924 8.776725 2.535115 2.503702 2.503734 2.535138 9.482161 9.428284 0.000000 6.130406 5.847881 4.829985 3.409956 4.614301 5.808404 5.790737 2.833380 2.833218 6.492784 6.476817 2.180381 2.180305 7.228966 1.110121 3.968417 4.039119 6.679926 5.511347 5.480106 6.664290 2.659970 3.843273 3.843064 2.659665 7.340782 5.916513 5.898124 7.316630 2.505820 3.092750 3.092683 2.505641 7.869477 8.004168 1.780893 0.000000 0.991322 1.937038 4.334618 3.727061 3.083491 4.773306 4.774620 4.788313 4.785143 6.224720 6.225897 5.813684 5.811036 6.538581 6.536869 5.195884 3.201780 4.233046 4.937004 4.938565 4.234803 5.485935 4.526491 4.520810 5.483151 6.732084 6.882925 6.883978 6.733936 6.663836 5.524959 5.522056 6.659926 7.643865 6.232393 7.370793 7.115825 0.000000 C13H23NO 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 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.2/rA:38ON2CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8648383 0.3404302 0.3061480 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= 9316 NPrTT= 46137 LenC2= 8678 LenP2D= 28628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.17D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.897293619675 -637.960148321834 -0.062854702159 -638.209616345157 -0.249468023323 -638.195676895128 0.013939450030 -638.248471195398 -0.052794300271 -638.250220901732 -0.001749706334 -638.250500166074 -0.000279264342 -638.250538639239 -0.000038473165 -638.251417439828 -0.000878800589 -638.251418822819 -0.000001382991 -638.251418553468 0.000000269351 -638.251418967491 -0.000000414023 -638.251419009876 -0.000000042385 -638.251419010773 -0.000000000897 -638.251419010801 -0.000000000028 -638.251419010829 -0.000000000028 -638.251419010825 0.000000000004 -638.251419011 17 6.348351287889e+02 -3.603314519149e+03 1.270825990402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 402653184 MDV= 216146156 LenX= 216146156 LenY= 216107299 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204035. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 2.00D+02 8.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 6.16D+01 2.66D+00. 114 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 1.06D-01 5.61D-02. 114 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 5.06D-05 9.02D-04. 51 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 2.66D-09 6.06D-06. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 9.68D-14 3.12D-08. 1 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 1.46D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.090 0.884 148.373 -0.026 -0.067 127.649 232.628 2.514 277.504 -0.042 -0.525 203.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.400S Sun Jan 7 01:09:00 2018 -18.78285 -14.03052 -9.92726 -9.90147 -9.89835 -9.88945 -9.88943 -9.88736 -9.88736 -9.88664 -9.88440 -9.88435 -9.88333 -9.88303 -9.88293 -0.95731 -0.79593 -0.74535 -0.73776 -0.67234 -0.66421 -0.66059 -0.65938 -0.56551 -0.54394 -0.54243 -0.53601 -0.49220 -0.49056 -0.47791 -0.44033 -0.41907 -0.40026 -0.39251 -0.38578 -0.37962 -0.37839 -0.37447 -0.37197 -0.35490 -0.34241 -0.32826 -0.32460 -0.32429 -0.32281 -0.30934 -0.29476 -0.29316 -0.28979 -0.28924 -0.27526 -0.26643 -0.26218 -0.25995 -0.25442 -0.25177 -0.20957 -0.19832 -0.03033 0.02534 0.07746 0.08608 0.09520 0.09991 0.10086 0.10804 0.11227 0.11611 0.11810 0.12612 0.13057 0.13827 0.14378 0.15465 0.16145 0.16584 0.17607 0.17991 0.18300 0.19202 0.19298 0.19634 0.20101 0.20118 0.20285 0.21065 0.21185 0.21415 0.21689 0.21917 0.22660 0.23124 0.23609 0.24320 0.24808 0.25676 0.28813 0.29304 0.30222 0.30773 0.30907 0.31301 0.32178 0.32780 0.33671 0.34000 0.34322 0.36318 0.36855 0.36997 0.38046 0.39417 0.40553 0.41898 0.42371 0.43754 0.44324 0.46024 0.46193 0.46319 0.48226 0.48364 0.48943 0.50117 0.51022 0.51762 0.52993 0.53438 0.55031 0.60018 0.60413 0.61237 0.62336 0.64750 0.66182 0.68226 0.72290 0.72670 0.73163 0.74524 0.75112 0.81600 0.84314 0.86516 0.88328 0.90003 0.92762 0.95633 0.96001 0.97408 0.97677 0.99396 1.00419 1.00939 1.05679 1.08937 1.09978 1.10761 1.11202 1.11637 1.11718 1.12790 1.15098 1.17358 1.18245 1.18411 1.20118 1.20705 1.22083 1.22715 1.23578 1.24233 1.26488 1.35336 1.38247 1.40645 1.43660 1.48099 1.51479 1.53751 1.64673 22.43887 22.52157 22.58095 22.59958 22.61745 22.63617 22.66345 22.67516 22.68088 22.69019 22.69046 22.70880 22.72317 31.52491 41.46409 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 33 34 35 36 37 38 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.449217 -0.092894 -0.090979 -0.156667 0.151152 -0.458926 -0.459000 -0.449139 -0.449103 -0.400847 -0.400868 -0.401374 -0.401732 -0.385489 -0.385053 0.190122 0.262807 0.222867 0.204348 0.204927 0.222711 0.189826 0.215150 0.215083 0.190024 0.199874 0.189141 0.189165 0.199926 0.199521 0.197370 0.197395 0.199518 0.198383 0.192174 0.200489 0.186862 0.362453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.086764 -0.092894 0.099144 0.106140 0.151152 -0.031711 -0.031362 -0.044163 -0.043996 -0.011832 -0.011778 -0.004482 -0.004820 0.005068 0.002299 0.00000 5.43408062e-02 -3.52954295e-01 -2.46914256e-04 1.64089503e+02 8.84288305e-01 1.48373325e+02 -2.64448977e-02 -6.68247345e-02 1.27649417e+02 -0.0006 0.0003 0.0005 14.8940 15.1197 19.9701 30.2198 60.6319 65.7492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0200 57.8874 65.7487 111.9785 115.0563 190.6746 192.1842 199.1630 223.4589 230.2717 274.5926 318.5787 323.4877 346.8163 396.9683 414.6560 429.7408 431.8472 432.0914 485.6259 487.4909 550.1728 649.3335 661.4838 749.8966 784.5668 786.0133 794.2423 828.9966 844.1345 851.6981 886.6802 887.9864 896.4700 898.7107 915.2811 916.4905 925.3127 978.8846 1015.9483 1047.7298 1048.8447 1053.7380 1054.3666 1068.7568 1075.1094 1111.6894 1116.1691 1122.2887 1138.1371 1172.0889 1182.5047 1182.9621 1229.3718 1238.8546 1253.3498 1258.0070 1261.8989 1263.2248 1276.2348 1294.1678 1299.2824 1308.9620 1318.2011 1331.3010 1334.1189 1337.0845 1338.9712 1344.2640 1344.8517 1347.4977 1348.4358 1352.3364 1367.8639 1459.1973 1459.6173 1461.8322 1463.2406 1463.3881 1464.9612 1466.6528 1471.5359 1474.9385 1478.8714 1595.8812 2959.0843 2959.7895 2962.1566 2965.4243 2966.0654 2966.8138 2968.3315 2970.0147 2971.0022 2979.7286 2982.4532 3014.0298 3020.5438 3024.2801 3025.3910 3027.9477 3032.1397 3034.8799 3035.4997 3040.8209 3047.5620 3050.1202 3566.5570 3.1616 3.0702 3.4831 3.2222 3.8338 4.3700 3.0894 3.3494 1.7927 1.7625 3.6208 4.8927 1.8333 1.8634 3.3140 1.2069 2.9808 2.5997 2.6842 1.6789 1.5481 3.2332 3.4197 7.4566 2.6403 1.4515 1.4530 2.4342 3.4069 2.0444 1.7312 2.0416 1.6167 1.5112 2.4977 1.7374 2.9193 1.9995 2.3236 2.4881 1.3540 1.8328 1.5431 1.7355 1.2669 1.1479 2.3491 2.4416 2.2546 2.3154 1.4204 1.9158 1.5798 1.4103 1.3476 1.3012 1.2510 1.2605 1.2998 1.4164 1.4067 1.2334 1.3243 1.3274 1.4124 1.3861 1.3595 1.4794 1.3274 1.5744 1.4178 1.4504 1.4874 1.4360 1.0875 1.0870 1.0880 1.0901 1.0884 1.0882 1.0831 1.0826 1.0932 1.0956 6.4246 1.0637 1.0646 1.0757 1.0615 1.0614 1.0633 1.0625 1.0617 1.0669 1.0608 1.0623 1.0852 1.0979 1.0939 1.0976 1.0946 1.1034 1.1005 1.1033 1.1031 1.1015 1.1019 1.0673 0.0007 0.0061 0.0089 0.0238 0.0299 0.0936 0.0672 0.0783 0.0527 0.0551 0.1609 0.2926 0.1130 0.1321 0.3077 0.1223 0.3243 0.2856 0.2953 0.2333 0.2168 0.5766 0.8495 1.9223 0.8748 0.5264 0.5289 0.9047 1.3795 0.8583 0.7399 0.9457 0.7511 0.7156 1.1886 0.8575 1.4447 1.0087 1.3118 1.5131 0.8757 1.1879 1.0095 1.1367 0.8526 0.7818 1.7105 1.7922 1.6731 1.7671 1.1497 1.5784 1.3025 1.2559 1.2186 1.2043 1.1665 1.1826 1.2220 1.3592 1.3881 1.2268 1.3368 1.3589 1.4749 1.4536 1.4320 1.5627 1.4133 1.6777 1.5168 1.5538 1.6027 1.5830 1.3643 1.3644 1.3698 1.3752 1.3732 1.3760 1.3727 1.3812 1.4012 1.4118 9.6405 5.4875 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