Gaussian 09 GINC-KIMIK2026 CBGUSER 000061027 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20340.inp" -scrdir="/scratch/" chk=000061027.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061027 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 11 13 11 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 13 15 34 35 36 37 17 38 16 39 40 41 42 43 44 45 1.3661 1.4312 1.2234 1.5305 1.5302 1.0969 1.0968 1.5302 1.0965 1.0967 1.5318 1.0966 1.0968 1.5319 1.0971 1.0972 1.5286 1.0974 1.0974 1.5307 1.0978 1.0977 1.5128 1.0959 1.0959 1.5008 1.0967 1.0964 1.522 1.5261 1.0972 1.0972 1.0962 1.0963 1.3375 1.0869 1.5202 1.0961 1.0963 1.0948 1.0944 1.0947 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 14 14 32 1 1 2 13 13 13 15 15 34 1 1 1 12 12 36 10 10 17 12 12 12 16 16 39 15 15 15 41 41 42 14 14 44 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 2 9 9 15 34 35 34 35 35 12 36 37 36 37 37 17 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 45 115.5044 111.3396 109.4975 109.6343 109.4896 109.6235 107.1623 111.2 109.7503 109.6302 109.5671 109.4151 107.1904 111.2223 109.7135 109.5983 109.5891 109.4181 107.2119 113.4326 109.278 109.2031 109.0651 108.8846 106.7612 112.4591 109.4867 109.5488 109.4397 109.2598 106.467 113.3729 108.8664 108.9004 109.4375 109.4611 106.5755 113.1879 109.3782 109.4374 107.9882 107.9227 108.8301 111.139 109.5838 109.5962 110.8995 108.5333 106.9871 125.8492 108.9379 125.1988 111.6676 109.2195 109.4132 110.2485 110.2951 105.8225 108.8464 109.2763 109.1961 110.1049 110.1192 109.2779 123.9934 117.4138 118.5843 111.5011 109.8485 109.886 109.2412 109.0351 107.2265 110.9926 110.2621 111.0143 108.081 108.3065 108.0779 120.4282 121.5655 118.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 8 8 32 32 33 33 15 15 15 34 34 34 35 35 35 13 13 13 34 34 34 35 35 35 10 10 38 38 12 12 12 39 39 39 40 40 40 1 1 1 1 1 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 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 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 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 2 9 12 36 37 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 1 2 1 2 1 2 17 38 17 38 17 38 1 36 37 1 36 37 1 36 37 16 39 40 16 39 40 16 39 40 44 45 44 45 41 42 43 41 42 43 41 42 43 -0.0126 178.6727 -179.9987 -59.7232 59.7564 -178.708 59.8969 -57.5844 -57.4889 -178.884 63.6347 59.8124 -61.5827 -179.064 178.6562 -59.9312 57.5358 57.4326 178.8452 -63.6879 -59.8579 61.5547 179.0216 178.7275 -59.3518 57.0931 -59.7704 62.1503 178.5952 57.478 179.3986 -64.1564 -178.6393 59.4709 -56.9349 59.8754 -62.0144 -178.4202 -57.4133 -179.3031 64.2911 -178.9656 -56.9066 58.9205 58.9952 -178.9457 -63.1187 -57.1534 64.9057 -179.2672 -179.6461 59.9031 -59.237 -57.7296 -178.1804 62.6795 58.4852 -61.9656 178.8943 179.478 -57.5992 59.5182 57.7376 -179.3397 -62.2222 -58.7208 64.202 -178.6805 -178.9956 -0.2997 -57.7577 120.9382 59.7374 -121.5667 122.1152 -58.9569 -0.0472 178.8807 -117.2958 61.6322 -179.346 60.8917 -59.6732 -57.1451 -176.9073 62.5277 58.26 -61.5022 177.9328 178.2395 -60.511 57.2245 56.6315 177.881 -64.3835 -59.8734 61.3761 179.1116 179.4674 -0.5647 0.5512 -179.4809 60.1799 179.916 -60.3378 -61.4224 58.3137 178.0599 -178.3099 -58.5738 61.1725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8870 LenP2D= 27565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.23D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00223 0.00285 0.00345 0.00354 0.00362 0.00368 0.00374 0.00398 0.00453 0.00496 0.00517 0.00752 0.01664 0.02231 0.02915 0.02958 0.03458 0.03469 0.03475 0.03487 0.03499 0.03565 0.03623 0.03702 0.03816 0.04118 0.04491 0.04662 0.04808 0.04812 0.04814 0.04817 0.04829 0.04897 0.04922 0.05129 0.05249 0.05474 0.05561 0.05612 0.05771 0.08238 0.08265 0.08369 0.08386 0.08409 0.08420 0.08435 0.08465 0.09333 0.09535 0.10773 0.12134 0.12202 0.12206 0.12257 0.12259 0.12279 0.12292 0.12455 0.12889 0.13258 0.13597 0.15841 0.15934 0.15987 0.16002 0.16035 0.16118 0.20628 0.21207 0.21561 0.21814 0.21893 0.21908 0.21924 0.21929 0.21961 0.22158 0.22255 0.22909 0.23357 0.24882 0.27332 0.28778 0.29288 0.29306 0.29390 0.29408 0.29497 0.29599 0.29898 0.30056 0.30555 0.31572 0.32552 0.33876 0.33929 0.33953 0.33963 0.33975 0.33995 0.34001 0.34011 0.34030 0.34041 0.34042 0.34054 0.34061 0.34068 0.34074 0.34083 0.34089 0.34094 0.34098 0.34125 0.34216 0.34271 0.34280 0.34370 0.35020 0.35232 0.35470 0.35812 0.38348 0.49205 0.59671 0.88395 RFO step: Lambda=-1.76053926D-08. 1 2 3 0.00173540 0.00000350 0.00000000 0.00000186 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A78 A79 A80 A81 A82 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 2.64543 2.82463 2.36724 2.92020 2.92011 2.09747 2.09752 2.92014 2.09783 2.09822 2.91827 2.09840 2.09866 2.91992 2.09768 2.09820 2.91149 2.09225 2.09131 2.93418 2.09761 2.09448 2.87336 2.09494 2.09237 2.86121 2.09293 2.09994 2.88864 2.92437 2.09208 2.09219 2.09046 2.09025 2.56462 2.08346 2.91714 2.09557 2.09572 2.09039 2.08844 2.09023 2.07125 2.07396 2.02734 1.97535 1.90787 1.90828 1.90680 1.90760 1.85401 1.97838 1.90765 1.90681 1.90675 1.90621 1.85392 1.97230 1.90519 1.90462 1.91256 1.91100 1.85444 1.97414 1.90822 1.90780 1.90856 1.90716 1.85411 1.95752 1.91691 1.91882 1.90999 1.90815 1.84929 1.97120 1.90802 1.91555 1.90617 1.90303 1.85631 1.97669 1.93042 1.94020 1.88101 1.88858 1.84084 1.96765 1.91453 1.88852 1.91807 1.90874 1.86316 2.14405 1.92704 2.21207 1.95145 1.90621 1.90650 1.91632 1.91626 1.86504 1.86912 1.89381 1.89371 1.95964 1.96029 1.88535 2.19233 2.01657 2.07425 1.96105 1.91085 1.91063 1.91110 1.91094 1.85632 1.93759 1.94345 1.93719 1.88189 1.87900 1.88209 2.12466 2.12068 2.03784 -0.00769 3.12842 3.13340 -1.03073 1.01363 -3.13905 1.01277 -1.00899 -1.00953 -3.14089 1.12053 1.01329 -1.11807 -3.13984 3.13760 -1.01269 1.00711 1.00748 3.14038 -1.12301 -1.01436 1.11854 3.13834 3.13361 -1.01836 1.00450 -1.01771 1.11350 3.13637 1.00322 3.13443 -1.12589 -3.13995 1.01529 -1.01301 1.01447 -1.11347 3.14141 -1.01304 -3.14099 1.11390 3.13842 -1.01874 1.01103 1.00740 3.13342 -1.12000 -1.01529 1.11073 3.14050 3.11480 1.00119 -1.03771 -1.03649 3.13309 1.09419 0.98178 -1.13183 3.11246 3.08344 -1.05620 0.97017 0.95638 3.09993 -1.15689 -1.06532 1.07823 3.10460 3.05535 -0.09199 -1.08660 2.04925 0.89611 -2.25123 2.12035 -1.01104 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0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00009 -0.00009 0.00004 -0.00005 -0.00004 -0.00002 0.00002 0.00005 -0.00006 0.00011 -0.00015 0.00021 -0.00007 -0.00004 0.00005 -0.00006 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00054 -0.00069 0.00418 0.00445 0.00438 -0.00025 -0.00028 -0.00027 -0.00030 -0.00032 -0.00032 -0.00029 -0.00032 -0.00031 -0.00058 -0.00050 -0.00050 -0.00053 -0.00045 -0.00045 -0.00054 -0.00046 -0.00046 -0.00040 -0.00037 -0.00036 -0.00038 -0.00035 -0.00033 -0.00038 -0.00035 -0.00033 -0.00055 -0.00052 -0.00059 -0.00061 -0.00058 -0.00065 -0.00060 -0.00058 -0.00064 0.00016 0.00012 0.00011 0.00015 0.00011 0.00010 0.00011 0.00007 0.00006 -0.00166 -0.00142 -0.00155 -0.00171 -0.00147 -0.00160 -0.00169 -0.00145 -0.00157 0.00007 0.00011 0.00008 0.00012 0.00015 0.00013 0.00010 0.00013 0.00011 -0.00250 -0.00266 -0.00272 -0.00288 -0.00266 -0.00282 0.00069 0.00053 0.00064 0.00048 0.00069 0.00053 0.00024 0.00002 -0.00003 0.00020 -0.00002 -0.00007 0.00021 0.00000 -0.00005 -0.00105 -0.00106 -0.00103 -0.00100 -0.00101 -0.00098 -0.00106 -0.00107 -0.00104 -0.00024 -0.00006 -0.00008 0.00011 -0.00011 -0.00010 -0.00008 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 2.64521 2.82466 2.36736 2.92021 2.92011 2.09747 2.09754 2.92015 2.09784 2.09822 2.91828 2.09841 2.09867 2.91992 2.09768 2.09820 2.91150 2.09227 2.09128 2.93414 2.09762 2.09449 2.87345 2.09496 2.09234 2.86123 2.09295 2.09996 2.88863 2.92436 2.09208 2.09219 2.09044 2.09028 2.56461 2.08348 2.91719 2.09557 2.09574 2.09040 2.08844 2.09023 2.07125 2.07397 2.02739 1.97534 1.90785 1.90830 1.90678 1.90762 1.85402 1.97839 1.90765 1.90680 1.90676 1.90620 1.85392 1.97230 1.90520 1.90460 1.91261 1.91094 1.85444 1.97409 1.90823 1.90780 1.90861 1.90715 1.85412 1.95750 1.91688 1.91888 1.91000 1.90809 1.84933 1.97121 1.90799 1.91555 1.90616 1.90306 1.85632 1.97661 1.93034 1.94033 1.88091 1.88863 1.84091 1.96766 1.91456 1.88853 1.91807 1.90872 1.86313 2.14406 1.92713 2.21198 1.95149 1.90617 1.90646 1.91629 1.91628 1.86509 1.86907 1.89392 1.89355 1.95985 1.96022 1.88531 2.19237 2.01651 2.07426 1.96100 1.91088 1.91065 1.91111 1.91094 1.85632 1.93757 1.94344 1.93714 1.88191 1.87902 1.88214 2.12465 2.12069 2.03785 -0.00823 3.12773 3.13758 -1.02627 1.01801 -3.13930 1.01250 -1.00927 -1.00983 -3.14121 1.12021 1.01300 -1.11839 -3.14015 3.13702 -1.01319 1.00661 1.00695 3.13993 -1.12346 -1.01490 1.11808 3.13788 3.13321 -1.01873 1.00415 -1.01809 1.11315 3.13603 1.00284 3.13408 -1.12623 -3.14049 1.01477 -1.01360 1.01387 -1.11405 3.14076 -1.01364 -3.14157 1.11325 3.13858 -1.01862 1.01114 1.00755 3.13353 -1.11990 -1.01518 1.11080 3.14056 3.11314 0.99977 -1.03925 -1.03821 3.13161 1.09259 0.98009 -1.13328 3.11088 3.08350 -1.05609 0.97025 0.95649 3.10008 -1.15676 -1.06522 1.07837 3.10471 3.05285 -0.09465 -1.08931 2.04638 0.89345 -2.25405 2.12104 -1.01051 -0.02059 3.13104 -2.06044 1.09120 3.13946 1.06222 -1.06673 -1.01929 -3.09652 1.05770 1.01483 -1.06240 3.09182 3.13709 -1.01863 1.00999 1.01849 -3.13722 -1.10860 -1.02713 1.10034 3.12896 -3.13503 0.00673 -0.00377 3.13798 1.04522 -3.14095 -1.04394 -1.08212 1.01489 3.11190 -3.11104 -1.01402 1.08299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000006 0.009986 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.492300e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 11 13 11 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 13 15 34 35 36 37 17 38 16 39 40 41 42 43 44 45 1.3999 1.4947 1.2527 1.5453 1.5453 1.1099 1.11 1.5453 1.1101 1.1103 1.5443 1.1104 1.1106 1.5452 1.11 1.1103 1.5407 1.1072 1.1067 1.5527 1.11 1.1084 1.5205 1.1086 1.1072 1.5141 1.1075 1.1112 1.5286 1.5475 1.1071 1.1071 1.1062 1.1061 1.3571 1.1025 1.5437 1.1089 1.109 1.1062 1.1052 1.1061 1.0961 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 14 14 32 1 1 2 13 13 13 15 15 34 1 1 1 12 12 36 10 10 17 12 12 12 16 16 39 15 15 15 41 41 42 14 14 44 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 2 9 9 15 34 35 34 35 35 12 36 37 36 37 37 17 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 45 116.1579 113.1791 109.3128 109.3364 109.2516 109.2973 106.2271 113.3527 109.3002 109.2522 109.2485 109.2176 106.222 113.0046 109.1593 109.1264 109.5815 109.4921 106.2516 113.1097 109.3331 109.3091 109.3525 109.2721 106.2325 112.1576 109.8311 109.9402 109.4345 109.3289 105.9565 112.9416 109.3216 109.753 109.2157 109.0355 106.3588 113.2561 110.6049 111.1652 107.7739 108.2076 105.4726 112.7382 109.6948 108.2043 109.897 109.3627 106.7514 122.8451 110.4115 126.7425 111.8099 109.2178 109.2343 109.7968 109.7938 106.8587 107.0929 108.5074 108.5013 112.2792 112.3163 108.0223 125.6111 115.5408 118.8456 112.3601 109.4838 109.4709 109.4981 109.4887 106.3592 111.0155 111.3516 110.9929 107.8244 107.6588 107.8358 121.734 121.5062 116.7598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 8 8 32 32 33 33 15 15 15 34 34 34 35 35 35 13 13 13 34 34 34 35 35 35 10 10 38 38 12 12 12 39 39 39 40 40 1 1 1 1 1 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 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 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 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 2 9 12 36 37 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 1 2 1 2 1 2 17 38 17 38 17 38 1 36 37 1 36 37 1 36 37 16 39 40 16 39 40 16 39 40 44 45 44 45 41 42 43 41 42 43 41 42 -0.4407 179.2453 179.5306 -59.0563 58.0765 -179.8545 58.0276 -57.8111 -57.8418 -179.9597 64.2016 58.0572 -64.0608 -179.8995 179.7713 -58.0227 57.7033 57.7244 179.9304 -64.3436 -58.1185 64.0875 179.8135 179.5428 -58.3477 57.5538 -58.3105 63.7991 179.7005 57.4801 179.5897 -64.5089 -179.9056 58.172 -58.0411 58.1251 -63.7973 179.9897 -58.0429 -179.9654 63.8216 179.8185 -58.3697 57.9275 57.7198 179.5316 -64.1712 -58.1718 63.6401 179.9373 178.4648 57.3641 -59.4562 -59.3866 179.5127 62.6924 56.2517 -64.849 178.3307 176.6678 -60.5155 55.5867 54.7963 177.613 -66.2848 -61.0384 61.7782 177.8804 175.0584 -5.2708 -62.2573 117.4135 51.3433 -128.9859 121.4872 -57.9284 -1.2163 179.3681 -118.0939 62.4905 179.8642 60.8599 -61.1175 -58.4124 -177.4166 60.6059 58.1332 -60.871 177.1515 179.8021 -58.3023 57.9275 58.4126 -179.6918 -63.4619 -58.7897 63.1059 179.3358 -179.61 0.3889 -0.212 179.7869 59.8927 -179.9577 -59.8088 -61.9948 58.1549 178.3037 -178.2429 -58.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306579 0.000000 6.205892 5.244050 0.000000 7.415044 6.697022 1.530478 0.000000 4.888311 4.368569 1.530218 2.527527 0.000000 8.714572 7.720501 2.525400 1.530191 3.886602 0.000000 3.717238 2.848809 2.526853 3.888376 1.531805 5.051823 0.000000 9.972290 9.149985 3.908093 2.559790 5.086652 1.531892 6.401107 0.000000 2.344361 2.432815 3.896978 5.070992 2.544010 6.386606 1.528580 7.628924 0.000000 11.266169 10.246810 5.084138 3.929328 6.413302 2.559303 7.609692 1.530658 8.933271 0.000000 1.366082 1.223364 5.065689 6.389002 3.900709 7.590273 2.538900 8.924894 1.512768 10.147359 0.000000 2.402592 4.212402 8.606863 9.789285 7.265272 11.110867 6.117465 12.346091 4.728960 13.658540 3.667802 0.000000 1.431249 2.715459 7.426486 8.715830 6.200597 9.949925 4.901109 11.263393 3.678198 12.506415 2.366094 1.522033 0.000000 12.470334 11.595326 6.372134 5.059974 7.586434 3.879891 8.883855 2.500414 10.127764 1.500766 11.413717 14.842612 13.756630 0.000000 3.765613 5.148169 9.927763 11.176351 8.650969 12.447744 7.407809 13.731247 6.107714 15.002779 4.882476 1.526137 2.522094 16.227550 0.000000 4.920373 6.570915 11.124134 12.289235 9.769385 13.625167 8.634603 14.844189 7.240432 16.170041 6.163699 2.518130 3.872812 17.338589 1.520249 0.000000 13.486276 12.583789 7.379499 6.089874 8.603829 4.896928 9.890528 3.576954 11.143611 2.507170 12.421274 15.862000 14.769486 1.337539 17.244486 18.357252 0.000000 6.365890 5.190602 1.096885 2.160126 2.159797 2.742435 2.743061 4.173268 4.165183 5.173428 5.166224 8.741596 7.497460 6.522565 9.999810 11.248983 7.608848 0.000000 6.406470 5.220724 1.096817 2.161822 2.161457 2.763061 2.764467 4.201395 4.194623 5.214939 5.197708 8.793911 7.545361 6.567600 10.053781 11.298888 7.436822 1.765269 0.000000 7.530364 7.004329 2.163076 1.096512 2.768044 2.160486 4.194156 2.804264 5.217375 4.233427 6.593442 9.864379 8.869135 5.200888 11.283272 12.333959 6.081925 3.067205 2.503682 0.000000 7.474613 6.969595 2.161690 1.096709 2.747868 2.158690 4.165963 2.784228 5.172986 4.208601 6.551128 9.795205 8.808989 5.166718 11.214120 12.264911 6.313457 2.513524 3.067492 1.765201 0.000000 5.027530 4.796638 2.162453 2.767731 1.096614 4.191733 2.162260 5.234258 2.786643 6.625244 4.193552 7.333891 6.381898 7.703968 8.757194 9.794417 8.621725 3.066696 2.502604 2.555365 3.087883 0.000000 4.998943 4.793992 2.161119 2.746954 1.096795 4.163722 2.160208 5.190478 2.764768 6.574852 4.181402 7.292953 6.350649 7.643842 8.718935 9.757803 8.749162 2.513101 3.066988 3.086879 2.510518 1.765596 0.000000 8.866782 7.711751 2.753944 2.157233 4.180157 1.097112 5.180562 2.155991 6.579617 2.790318 7.686601 11.265332 10.047435 4.177238 12.557572 13.777646 4.967604 3.070703 2.536641 2.499245 3.062419 4.382205 4.702202 0.000000 8.801359 7.655863 2.734774 2.156342 4.153432 1.097206 5.137735 2.153736 6.527632 2.773244 7.629817 11.186978 9.974146 4.159697 12.475933 13.698235 5.271233 2.493256 3.072090 3.062929 2.509386 4.703175 4.337362 1.761194 0.000000 4.022877 2.779303 2.759901 4.186638 2.161522 5.185413 1.097381 6.596379 2.158089 7.710204 2.768628 6.359264 5.058605 9.038361 7.556792 8.840809 9.947248 3.075116 2.543105 4.389572 4.708508 2.503443 3.065827 5.079239 5.334287 0.000000 4.013682 2.783878 2.740691 4.160282 2.162333 5.142613 1.097404 6.545122 2.155802 7.646087 2.771661 6.338793 5.042119 8.969117 7.536592 8.826922 10.038788 2.498838 3.075818 4.709960 4.345503 3.067682 2.517033 5.333555 4.991729 1.758201 0.000000 10.002224 9.338472 4.183674 2.772111 5.185647 2.153931 6.560088 1.097787 7.682783 2.160187 9.027828 12.336120 11.321479 2.724698 13.747557 14.809247 3.959025 4.356235 4.721111 3.114116 2.544865 5.395995 5.054791 3.057685 2.503735 6.926792 6.652016 0.000000 10.077386 9.396344 4.207413 2.788224 5.224121 2.154297 6.607752 1.097689 7.744372 2.160416 9.091157 12.425613 11.402371 2.732768 13.839027 14.901724 3.525230 4.717184 4.399374 2.584369 3.109584 5.139087 5.390002 2.494725 3.056385 6.744288 6.923248 1.759998 0.000000 2.565938 3.113256 4.188408 5.193548 2.782532 6.563419 2.156218 7.706831 1.095923 9.054626 2.124497 4.769761 3.917199 10.178429 6.197390 7.223252 11.265264 4.352448 4.728067 5.410313 5.061188 3.135348 2.551878 6.927105 6.644296 3.061744 2.493326 7.603706 7.870666 0.000000 2.580394 3.115606 4.200377 5.212032 2.778164 6.596211 2.156973 7.748452 1.095919 9.108179 2.123645 4.797299 3.941082 10.237944 6.223823 7.240466 11.180337 4.712534 4.396309 5.125522 5.376102 2.570754 3.095633 6.730360 6.908744 2.501607 3.060781 7.845052 7.708023 1.782523 0.000000 11.392553 10.244352 5.206898 4.221927 6.603996 2.787089 7.702053 2.161266 9.080654 1.096723 10.226279 13.793183 12.591226 2.151605 15.101782 16.307834 2.641164 5.354591 5.104357 4.430640 4.743685 6.760101 6.936549 2.568669 3.089619 7.645677 7.778274 3.066326 2.516666 9.329600 9.217223 0.000000 11.341000 10.211182 5.204170 4.221282 6.586520 2.802015 7.677927 2.161202 9.042438 1.096425 10.186854 13.727067 12.534512 2.121437 15.033819 16.237501 3.180042 5.059187 5.403486 4.765051 4.399459 6.967692 6.689217 3.137933 2.566547 7.826029 7.556685 2.503256 3.066231 9.117611 9.344503 1.762830 0.000000 2.624341 4.612146 8.655375 9.762560 7.260491 11.130859 6.227059 12.313641 4.786317 13.666347 3.920418 1.097241 2.149426 14.807338 2.166131 2.743253 15.776608 8.924789 8.802692 9.715123 9.801875 7.163902 7.332595 11.255033 11.313600 6.412741 6.627789 12.329881 12.295925 4.902060 4.601319 13.778421 13.821942 0.000000 2.636070 4.617688 8.638963 9.740407 7.254259 11.097670 6.222274 12.272740 4.787909 13.615037 3.930183 1.097188 2.151864 14.750007 2.166681 2.769359 15.818335 8.732563 8.959268 9.853407 9.623545 7.373938 7.116385 11.357535 11.142804 6.642407 6.385234 12.165450 12.381660 4.575066 4.930833 13.836169 13.655984 1.750501 0.000000 2.070304 2.684450 7.558357 8.895862 6.434784 10.056212 5.071646 11.404731 4.014305 12.590583 2.641081 2.159958 1.096246 13.872727 2.777396 4.192762 14.931466 7.468953 7.724146 9.177990 8.946804 6.788877 6.524454 10.189402 9.960175 5.294593 4.972264 11.430848 11.645789 4.138289 4.529179 12.702018 12.522889 3.061236 2.497530 0.000000 2.069375 2.683775 7.591672 8.935578 6.457183 10.107725 5.091827 11.464389 4.027887 12.661276 2.640140 2.160210 1.096342 13.949543 2.767927 4.168020 14.900850 7.710613 7.551464 9.041679 9.157645 6.571084 6.779989 10.086123 10.168259 5.010184 5.298951 11.624421 11.567839 4.519643 4.176382 12.651319 12.720940 2.501661 3.063440 1.788103 0.000000 12.615922 11.868180 6.665007 5.287927 7.772741 4.280220 9.120995 2.840314 10.289334 2.221678 11.617052 14.955765 13.927204 1.086946 16.364038 17.429677 2.088454 6.768329 7.022888 5.476210 5.165702 7.924702 7.675736 4.804608 4.475773 9.398716 9.174721 2.621167 3.137495 10.224255 10.425377 3.111486 2.565092 14.937749 14.783711 14.020944 14.201591 0.000000 4.082033 5.169080 10.072085 11.362904 8.863598 12.579820 7.564245 13.894533 6.354875 15.121101 5.058338 2.160210 2.771447 16.374194 1.096111 2.147302 17.431657 10.024357 10.233632 11.572126 11.367857 9.099704 8.889040 12.718270 12.512155 7.758641 7.533460 13.884514 14.086604 6.377734 6.648309 15.242338 15.072536 3.071388 2.509712 2.575567 3.125665 16.491706 0.000000 4.059322 5.131373 10.065008 11.364285 8.851411 12.588477 7.546262 13.912767 6.336967 15.146961 5.027418 2.160826 2.746149 16.407871 1.096297 2.144800 17.374810 10.169913 10.071663 11.438269 11.505392 8.914727 9.050663 12.602963 12.642866 7.535637 7.716725 14.014000 13.994443 6.606237 6.393455 15.166855 15.201952 2.529377 3.072450 3.100476 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1.26320 0.12055 0.37502 0.45528 1.13248 0.85920 0.97507 0.84170 1.31638 1.07128 1.01250 0.43642 0.19827 0.37094 1.17426 0.81419 0.72505 0.60431 0.86683 0.88385 0.92322 0.04661 0.13695 0.21977 1.17426 0.81419 0.72511 0.60331 0.86826 0.88425 0.92172 0.04931 0.13978 0.22006 1.17426 0.81419 0.72437 0.60579 0.86890 0.88477 0.92079 0.04696 0.13741 0.20700 1.17427 0.81419 0.72511 0.60348 0.86734 0.88471 0.92128 0.04512 0.14214 0.20924 1.17425 0.81423 0.72402 0.60442 0.85348 0.89023 0.93403 0.04559 0.11090 0.23534 1.17428 0.81421 0.72651 0.60079 0.86021 0.88580 0.92458 0.03441 0.13914 0.22933 1.17420 0.81412 0.72599 0.63508 0.86559 0.90372 0.93646 0.08746 0.16388 0.22971 1.17424 0.81419 0.72833 0.63253 0.87304 0.88936 0.92991 0.07740 0.13262 0.21539 1.17457 0.81392 0.80455 0.22481 0.87294 0.87154 0.72306 0.05120 0.07645 0.17002 1.17424 0.81421 0.72661 0.59911 0.86540 0.88497 0.93510 0.04978 0.12518 0.20342 1.17433 0.81417 0.74756 0.59463 0.73990 0.90031 0.98097 0.00711 0.10299 0.20924 1.17448 0.81408 0.76286 0.43253 0.88196 0.82493 0.87493 0.03139 0.13496 0.11550 1.17424 0.81430 0.72577 0.58751 0.86064 0.89111 0.92812 0.05443 0.12778 0.18907 1.17422 0.81435 0.72676 0.67086 0.90003 0.89859 0.92554 0.17701 0.17774 0.22747 1.17442 0.81425 0.75519 0.57029 0.90152 0.85012 0.87863 0.18554 0.27763 0.20443 0.51905 0.27800 0.51908 0.27541 0.51941 0.27647 0.51938 0.28074 0.51953 0.28105 0.51949 0.28429 0.51954 0.27772 0.51919 0.28481 0.51689 0.26475 0.51696 0.26628 0.51922 0.28146 0.51813 0.26545 0.51234 0.24517 0.51240 0.24540 0.51744 0.27381 0.51599 0.27846 0.51622 0.27609 0.51640 0.27447 0.51806 0.26492 0.51798 0.26526 0.52204 0.25351 0.51868 0.27992 0.51860 0.28149 0.51520 0.27133 0.51572 0.26382 0.51521 0.27111 0.51862 0.26444 0.51871 0.25582 -1.4045 -1.5620 0.2467 2.1150 -101.4017 -114.3546 -103.3913 3.1428 0.7456 -1.2743 4.9809 -7.9721 2.9912 3.1428 0.7456 -1.2743 -227.5733 -3.0216 0.6113 15.7021 -6.5054 2.8429 -4.0965 3.7594 1.8424 -12.5150 -20934.2118 -509.4554 -212.0118 -320.6963 -40.5283 -4.1460 0.1706 14.9163 -0.7846 -3650.7642 -3431.3139 -103.9682 -103.6530 13.9817 -4.8141 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 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330497 0.000000 6.310647 5.363051 0.000000 7.538199 6.831172 1.545305 0.000000 4.958535 4.438947 1.545256 2.579838 0.000000 8.874469 7.901064 2.582425 1.545271 3.963857 0.000000 3.778182 2.909593 2.576388 3.959575 1.544279 5.158804 0.000000 10.116825 9.324585 3.963084 2.578696 5.158504 1.545157 6.502560 0.000000 2.399256 2.481958 3.945535 5.139747 2.559932 6.489440 1.540696 7.718365 0.000000 11.446840 10.460396 5.164810 3.966048 6.509840 2.582390 7.741177 1.552699 9.055365 0.000000 1.399904 1.252691 5.132438 6.472133 3.925441 7.714653 2.556496 9.037206 1.520517 10.296905 0.000000 2.431865 4.248013 8.740503 9.942383 7.366719 11.299699 6.206634 12.518440 4.814454 13.867780 3.734278 0.000000 1.494730 2.753517 7.585833 8.895551 6.325027 10.167403 5.011188 11.469608 3.789185 12.749324 2.457411 1.528600 0.000000 12.669574 11.823504 6.476884 5.131633 7.711102 3.930753 9.037446 2.553566 10.270741 1.514088 11.580137 15.070558 14.018055 0.000000 3.831057 5.226439 10.102256 11.366482 8.787065 12.678960 7.535593 13.945088 6.228386 15.257729 4.993127 1.547508 2.547374 16.497729 0.000000 4.999537 6.668079 11.305236 12.484893 9.915763 13.859032 8.774323 15.056185 7.372504 16.422132 6.286799 2.568136 3.925401 17.605760 1.543686 0.000000 13.698865 12.858965 7.523195 6.192939 8.757522 4.988608 10.076781 3.654382 11.309694 2.554849 12.617905 16.090212 15.048062 1.357138 17.519349 18.616733 0.000000 6.506662 5.299558 1.109935 2.180467 2.179631 2.811258 2.802089 4.249921 4.234389 5.281710 5.247861 8.925022 7.686470 6.642934 10.221489 11.487552 7.772056 0.000000 6.490113 5.357807 1.109959 2.180790 2.180241 2.813323 2.805912 4.256175 4.238177 5.286180 5.265320 8.891911 7.682856 6.671191 10.198765 11.443170 7.587111 1.775531 0.000000 7.610045 7.137268 2.180444 1.110124 2.809286 2.179744 4.250093 2.809288 5.258742 4.255040 6.655083 9.959567 9.010789 5.268090 11.418192 12.462733 6.175954 3.095987 2.536123 0.000000 7.621882 7.091945 2.179974 1.110329 2.806915 2.179495 4.245863 2.802365 5.253489 4.252197 6.639238 9.986762 9.011684 5.234812 11.436183 12.501053 6.404318 2.536104 3.095966 1.775919 0.000000 5.067584 4.896976 2.178798 2.807137 1.110426 4.250191 2.183408 5.276388 2.791342 6.688644 4.220509 7.390542 6.486586 7.801516 8.854485 9.888578 8.744375 3.094371 2.533725 2.578977 3.129640 0.000000 5.092486 4.837507 2.178474 2.804166 1.110565 4.246514 2.182357 5.268160 2.789345 6.682277 4.202814 7.433892 6.494796 7.774041 8.884366 9.943316 8.902127 2.534358 3.094628 3.128479 2.573017 1.776693 0.000000 9.009451 7.904958 2.815570 2.180780 4.256522 1.110042 5.283491 2.180931 6.677402 2.807736 7.810494 11.423793 10.246964 4.233967 12.762926 13.978385 5.074629 3.140120 2.590209 2.533536 3.095659 4.445985 4.785819 0.000000 9.013608 7.855857 2.809095 2.180675 4.250622 1.110320 5.273422 2.180096 6.667843 2.810147 7.790258 11.441784 10.241104 4.200893 12.772700 14.006967 5.358136 2.580799 3.133014 3.095790 2.537794 4.783886 4.439867 1.775967 0.000000 4.060543 2.887695 2.813331 4.256875 2.184197 5.287609 1.107172 6.694894 2.175942 7.832528 2.802402 6.407781 5.145755 9.187635 7.653734 8.941121 10.135070 3.131612 2.586986 4.452648 4.788380 2.543718 3.099633 5.177182 5.461052 0.000000 4.091779 2.786593 2.813814 4.255496 2.185224 5.285121 1.106672 6.688857 2.174206 7.827466 2.776330 6.457671 5.156268 9.164773 7.688229 9.001429 10.271100 2.583575 3.136403 4.790755 4.447003 3.100868 2.543978 5.470725 5.164373 1.767548 0.000000 10.178828 9.514365 4.250263 2.810826 5.276483 2.180505 6.679543 1.110007 7.794428 2.185746 9.156208 12.553360 11.558568 2.761765 14.000960 15.069396 4.009082 4.439052 4.789329 3.140104 2.576733 5.458132 5.149701 3.096415 2.532620 7.043583 6.809032 0.000000 10.178919 9.560559 4.259385 2.813469 5.284641 2.184844 6.692188 1.108352 7.806264 2.182177 9.177963 12.540507 11.568107 2.806762 13.996036 15.046163 3.616390 4.791489 4.459287 2.587937 3.127894 5.166843 5.452890 2.542853 3.098389 6.831402 7.049537 1.775833 0.000000 2.656218 3.146623 4.245943 5.265566 2.799661 6.677301 2.192009 7.801791 1.108597 9.191161 2.137776 4.905451 4.059968 10.327953 6.355608 7.397513 11.430650 4.444245 4.783659 5.441033 5.142664 3.117764 2.569727 7.037161 6.804691 3.101630 2.554024 7.719328 7.927781 0.000000 2.578435 3.207055 4.266774 5.294769 2.824144 6.704287 2.198087 7.835820 1.107235 9.222045 2.142439 4.811062 4.013867 10.377323 6.283012 7.296591 11.338252 4.798388 4.460509 5.178336 5.469832 2.599369 3.147171 6.834379 7.053492 2.549107 3.103793 7.956787 7.766137 1.763486 0.000000 11.574482 10.493467 5.311061 4.271414 6.712834 2.836103 7.850639 2.190110 9.213142 1.107531 10.394556 13.990933 12.837891 2.158816 15.351259 16.544044 2.682061 5.496692 5.198119 4.453538 4.801341 6.828799 7.056429 2.608007 3.169758 7.785062 7.984784 3.101604 2.526693 9.476807 9.334397 0.000000 11.517768 10.384165 5.243256 4.223521 6.653513 2.775248 7.778864 2.173429 9.147654 1.111241 10.314483 13.946807 12.769106 2.154758 15.297326 16.510516 3.248000 5.123400 5.419329 4.762146 4.425188 7.006704 6.777781 3.088116 2.542671 7.907672 7.706948 2.540481 3.088096 9.251885 9.443432 1.780709 0.000000 2.647491 4.635625 8.746872 9.880588 7.341039 11.267171 6.284446 12.436158 4.862422 13.811280 3.973370 1.107082 2.162479 14.980639 2.186525 2.804275 15.941069 9.065160 8.843018 9.775357 9.974381 7.199357 7.473931 11.348057 11.514777 6.408364 6.714022 12.511540 12.361422 5.045913 4.606339 13.896164 13.977193 0.000000 2.645428 4.645680 8.782854 9.899863 7.353083 11.303542 6.316829 12.457406 4.856335 13.847007 3.976475 1.107140 2.162734 14.994458 2.186531 2.807230 16.056315 8.941262 9.068571 9.939968 9.821432 7.407805 7.254552 11.533335 11.426266 6.698336 6.529557 12.394980 12.496689 4.694432 4.901980 14.056123 13.913185 1.778292 0.000000 2.123129 2.708564 7.736875 9.088133 6.558087 10.302865 5.191499 11.638606 4.111212 12.874821 2.718493 2.200569 1.106221 14.166027 2.836361 4.272398 15.249624 7.679165 7.894747 9.331931 9.148138 6.892514 6.648443 10.429312 10.258010 5.412239 5.099646 11.683032 11.838413 4.252892 4.590209 13.004217 12.800112 3.102561 2.539189 0.000000 2.122968 2.689887 7.692607 9.063611 6.541109 10.259506 5.148772 11.612334 4.115122 12.832928 2.711267 2.200944 1.106110 14.147938 2.838907 4.272262 15.124043 7.821208 7.629901 9.151649 9.309763 6.662839 6.885258 10.219639 10.354210 5.043695 5.332788 11.803983 11.691051 4.637092 4.267221 12.826899 12.867095 2.537697 3.102903 1.790067 0.000000 12.795979 12.049093 6.734476 5.333167 7.869432 4.299333 9.242853 2.869403 10.405716 2.224292 11.749974 15.175872 14.167202 1.102521 16.620938 17.692865 2.121587 6.843544 7.095816 5.528212 5.202800 8.002028 7.775474 4.837529 4.471362 9.518684 9.330367 2.626393 3.203877 10.345014 10.545044 3.121809 2.585504 15.118416 15.019781 14.279364 14.380327 0.000000 4.140464 5.234585 10.266830 11.570398 9.004430 12.841977 7.701561 14.139794 6.469567 15.419179 5.160100 2.183863 2.779312 16.680979 1.108927 2.180693 17.750206 10.267131 10.408722 11.724763 11.596970 9.202617 9.045917 12.962989 12.840759 7.878395 7.695835 14.159593 14.274833 6.521268 6.703635 15.546342 15.379909 3.100105 2.539191 2.613729 3.167748 16.774292 0.000000 4.139911 5.221716 10.233548 11.551784 8.992491 12.807523 7.672392 14.118939 6.472080 15.384694 5.154890 2.183757 2.776176 16.666389 1.109008 2.180633 17.644032 10.372127 10.210274 11.583952 11.724699 9.034258 9.220741 12.795963 12.916672 7.630723 7.849596 14.259625 14.154869 6.776751 6.489493 15.399468 15.435038 2.541433 3.100064 3.159488 2.613227 16.860519 1.775497 0.000000 5.151889 6.970646 11.387586 12.501296 9.955123 13.912483 8.900844 15.056174 7.448013 16.455370 6.479112 2.833410 4.251864 17.591666 2.198040 1.106186 18.638450 11.549294 11.629837 12.497107 12.419633 9.950718 9.859570 14.117926 14.044333 9.198605 9.100573 14.988381 15.060188 7.307759 7.404583 16.649711 16.532711 3.165549 2.620457 4.492450 4.834069 17.610109 2.546333 3.107286 0.000000 5.947751 7.423960 12.252757 13.474144 10.897463 14.820612 9.698794 16.050580 8.342058 17.393035 7.172523 3.532552 4.742598 18.602932 2.201505 1.105156 19.616447 12.396034 12.358776 13.476775 13.508551 10.901431 10.947187 14.915218 14.937953 9.821913 9.872496 16.078859 16.061377 8.396002 8.307506 17.496025 17.455535 3.820480 3.822964 4.963604 4.964160 18.703014 2.526170 2.525677 1.787020 0.000000 5.150402 6.960087 11.356325 12.482838 9.943145 13.879394 8.874417 15.035337 7.449116 16.421754 6.473954 2.832368 4.248958 17.576608 2.197691 1.106103 18.535622 11.642238 11.450462 12.363156 12.538539 9.793150 10.020011 13.962732 14.113109 8.985121 9.230737 15.082320 14.944699 7.536840 7.208984 16.510745 16.583218 2.616158 3.168919 4.831641 4.487446 17.691592 3.107040 2.546250 1.785899 1.787082 0.000000 14.584857 13.828136 8.472189 7.083158 9.646456 5.959359 11.011771 4.540732 12.196579 3.550320 13.540704 16.960310 15.959366 2.146611 18.410407 19.471431 1.096056 8.729942 8.592161 7.023824 7.194123 9.601917 9.721961 6.119092 6.322453 11.114766 11.218410 4.719491 4.437038 12.264447 12.200622 3.774905 4.167898 16.797085 16.887398 16.168234 16.069780 2.465780 18.649682 18.566083 19.459018 20.486464 19.377279 0.000000 13.766692 12.847710 7.600809 6.377096 8.881301 5.118898 10.128669 3.979868 11.401435 2.827765 12.659996 16.154837 15.082178 2.145475 17.557626 18.680751 1.097494 7.894992 7.503568 6.301059 6.765009 8.825578 9.157903 4.963283 5.547003 10.066752 10.358146 4.581780 3.851422 11.626374 11.396067 2.496992 3.562401 15.974207 16.195364 15.317218 15.078341 3.111233 17.816715 17.613936 18.766586 19.663263 18.571913 1.867902 0.000000 3.0023551 0.0648218 0.0639367 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= 201 201 201 201 202 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8770 LenP2D= 27252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 200 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.321156164253 -737.397611157410 -0.076454993158 -737.678777578265 -0.281166420855 -736.540013247882 1.138764330383 -737.697543045052 -1.157529797170 -737.820320247839 -0.122777202787 -737.822609722689 -0.002289474850 -737.822893163538 -0.000283440849 -737.822918600153 -0.000025436615 -737.823224805342 -0.000306205189 -737.823224641029 0.000000164313 -737.823224953798 -0.000000312768 -737.823225004533 -0.000000050736 -737.823225017477 -0.000000012944 -737.823225018721 -0.000000001244 -737.823225018724 -0.000000000003 -737.823225018730 -0.000000000005 -737.823225019 17 7.349359413932e+02 -3.898312312180e+03 1.334868783346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52587613e-01 -6.14527591e-01 9.70433747e-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 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003281658 -0.018616967 -0.000467425 -0.008777808 0.042872542 -0.000907097 -0.000534843 -0.010850800 -0.000135842 0.003351877 0.008884804 0.000123880 -0.004770222 0.008897699 0.000315872 0.003869698 -0.003833739 0.000617124 -0.001930697 -0.001151749 -0.000412631 -0.006478370 0.000798419 -0.000163345 0.004998524 0.006117411 -0.001298393 0.000911169 -0.004756994 0.001488950 0.029678726 -0.032945537 0.002337418 0.006420933 -0.000395489 -0.000374280 -0.027615937 0.004465780 0.000358253 -0.006735980 0.007154423 0.003036583 0.001551870 -0.001541624 -0.000189110 -0.005560224 0.000263986 0.000368172 0.012280680 -0.003287636 -0.006519598 -0.000092084 0.005079420 0.005719703 0.000151958 0.005202318 -0.005633491 -0.000109570 -0.005411052 -0.006023201 -0.000570618 -0.005479695 0.005884795 0.000541436 -0.005573045 -0.006096522 0.000579086 -0.005728268 0.005970949 -0.000004958 0.005562407 -0.005961168 -0.000774888 0.005668633 0.006069024 -0.000077518 0.004561661 -0.004208581 0.000176286 0.004491723 0.004283152 0.000215951 -0.005321670 0.005743981 0.001714676 -0.004494209 -0.005190943 -0.001805154 -0.007755740 0.002793961 -0.001418480 -0.008048156 -0.002811145 0.002171764 0.003721645 -0.005188448 -0.002794244 0.005833250 0.007172374 0.000074389 -0.003238143 -0.006250248 0.000350163 -0.003150289 0.006214158 -0.000155758 0.007079463 0.003773474 -0.000607968 0.006929778 -0.003702585 -0.002111803 -0.005914671 0.007843431 -0.000114564 0.005815234 0.005648771 0.000116459 0.006013773 -0.005446843 -0.000276521 -0.005088689 0.005142091 -0.007618097 0.000964350 0.000071484 -0.000185802 -0.004810922 -0.005383751 0.007609961 -0.003817272 -0.001860034 0.001074843 0.004833638 -0.006752920 0.042872542 0.007529965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.834417062135 -737.834439228494 -0.000022166359 -737.834439358956 -0.000000130461 -737.834439349866 0.000000009090 -737.834439382211 -0.000000032345 -737.834439382918 -0.000000000707 -737.834439383036 -0.000000000117 -737.834439383027 0.000000000009 -737.834439383 8 7.338679029076e+02 -3.864579497578e+03 1.318710911634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.797954 -18.754880 -10.021886 -9.949302 -9.909329 -9.900464 -9.899236 -9.897645 -9.892639 -9.891214 -9.889409 -9.888757 -9.886671 -9.886341 -9.886204 -9.885978 -9.885867 -0.999482 -0.922616 -0.736409 -0.729726 -0.722480 -0.702674 -0.676903 -0.660110 -0.632496 -0.595934 -0.572172 -0.540631 -0.525095 -0.514533 -0.512662 -0.492554 -0.489067 -0.442701 -0.436145 -0.430653 -0.421571 -0.407797 -0.401094 -0.395211 -0.384616 -0.379650 -0.375849 -0.367113 -0.356577 -0.355389 -0.347809 -0.338286 -0.327359 -0.319241 -0.316523 -0.308915 -0.304515 -0.299357 -0.296040 -0.292855 -0.289580 -0.286978 -0.285884 -0.279301 -0.276816 -0.272743 -0.263797 -0.250329 -0.221178 -0.217476 -0.039506 -0.017547 0.052573 0.079974 0.085073 0.087409 0.088865 0.095113 0.106087 0.113829 0.119721 0.127379 0.129387 0.132618 0.136577 0.139387 0.143328 0.148806 0.150766 0.154539 0.163701 0.166614 0.169274 0.174261 0.174426 0.176120 0.181545 0.186872 0.187669 0.194284 0.195505 0.196578 0.197691 0.203330 0.206854 0.214980 0.225354 0.229836 0.236226 0.237372 0.239225 0.241301 0.248051 0.255305 0.260100 0.266715 0.271774 0.277475 0.280560 0.295104 0.299812 0.302490 0.303376 0.306782 0.309418 0.318092 0.321155 0.324083 0.330083 0.336461 0.347766 0.355988 0.361141 0.363444 0.375356 0.383078 0.386430 0.398220 0.404612 0.415307 0.422115 0.437318 0.442203 0.456484 0.462184 0.472634 0.480708 0.488265 0.495325 0.502965 0.503891 0.511887 0.513256 0.532192 0.538637 0.548649 0.568947 0.591377 0.600736 0.632980 0.681761 0.703969 0.750398 0.780317 0.809585 0.834583 0.838684 0.844897 0.849161 0.871781 0.886919 0.915197 0.923688 0.933673 0.951534 0.965043 0.975538 0.978882 0.980876 0.988081 1.003918 1.011753 1.018997 1.020017 1.033004 1.043667 1.068975 1.079150 1.094831 1.101325 1.117400 1.124576 1.129533 1.140010 1.152635 1.165384 1.170246 1.174224 1.175869 1.187295 1.205354 1.229106 1.235225 1.277923 1.307891 1.356510 1.388400 1.410368 1.456669 1.547185 1.652194 1.748234 22.403871 22.432218 22.482575 22.519821 22.563858 22.571111 22.599257 22.630686 22.636029 22.657689 22.664850 22.679605 22.685600 22.692799 22.696776 41.513273 41.547302 29.115671 29.117129 15.957125 15.958996 15.955770 15.957194 15.959165 15.957337 15.957576 15.958031 15.958085 15.958316 15.958210 15.958444 15.957591 15.957048 15.957732 2.486303 2.814447 1.366026 1.390021 1.379449 1.425499 1.473020 1.482132 1.482402 1.517320 1.540761 1.498536 1.240269 1.274362 1.204389 1.697734 1.314659 1.007822 1.485726 0.841809 0.899098 0.991303 1.921313 1.038173 1.033623 1.257466 1.216913 1.165444 1.205814 1.210982 1.244244 1.242204 1.269551 1.249279 1.231011 1.483164 1.376199 1.221339 1.302116 1.652990 1.387541 1.119254 1.087043 1.175525 1.065419 1.007810 1.553142 2.243880 2.408926 1.151080 2.252044 1.313117 2.065584 1.133152 0.909547 1.006401 1.035118 1.041865 0.998328 1.070596 1.045659 1.102071 1.130994 1.127604 1.390588 1.201949 1.298827 1.263564 1.089769 1.359723 1.278719 1.050488 1.136933 1.430959 0.883680 1.293156 1.201966 1.246110 1.225566 1.090927 1.130474 1.163515 1.230062 1.840467 1.322512 1.245332 1.510264 1.307262 1.446942 1.681059 1.568321 1.594308 1.422433 1.006487 1.527075 1.527469 1.419043 1.197341 1.379530 1.300558 1.082991 1.435288 1.344088 1.042807 1.267553 1.321645 1.754600 1.481829 1.553484 1.396845 1.740069 1.542424 1.528872 1.881971 1.613159 1.273218 1.894677 1.894906 2.132340 1.560418 2.227851 2.344348 1.682402 2.214688 2.296711 2.286501 1.679992 2.570494 2.540571 1.635815 1.558965 2.931854 2.749710 2.474311 1.768685 1.192214 2.098279 1.911946 2.742324 1.893540 2.208398 2.364899 2.557999 2.136128 2.368561 3.037765 2.740070 2.779331 3.054018 2.871384 2.938112 2.768847 3.036711 3.016143 3.079418 3.011635 3.083633 2.535321 3.027643 3.098259 2.951321 2.947390 2.574634 2.933636 2.823498 2.520810 2.597100 2.575870 2.645017 2.554639 2.547726 2.588031 2.678695 2.710619 2.610659 2.564822 2.554694 2.583126 2.581709 2.644778 2.720295 2.816606 2.625645 2.810390 2.831294 2.834516 2.791247 2.820421 2.805192 2.839237 5.060041 5.249672 57.404459 57.399592 57.411135 57.413648 57.415096 57.405873 57.412444 57.396964 57.399577 57.373520 57.391814 57.376416 57.375155 57.375006 57.390569 105.850308 105.841468 7.338679029076D+02 PT3527.400S Sun Jun 4 08:54:58 2017 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 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225785 -0.214239 -0.395053 -0.400263 -0.384436 -0.386890 -0.386481 -0.389245 -0.536208 -0.467020 0.216937 -0.378017 -0.271191 -0.047638 -0.352961 -0.692551 -0.612037 0.202952 0.205509 0.204119 0.199885 0.199423 0.196222 0.202736 0.196002 0.218359 0.216765 0.199321 0.216416 0.242487 0.242205 0.208749 0.205555 0.207683 0.209135 0.217021 0.216761 0.224451 0.201402 0.199911 0.213465 0.220467 0.213672 0.216937 0.225470 0.00000 -9.90046 -9.89924 -9.89765 -9.89264 -9.89121 -9.88941 -9.88876 -9.88667 -9.88634 -9.88620 -9.88598 -9.88587 -0.99948 -0.92262 -0.73641 -0.72973 -0.72248 -0.70267 -0.67690 -0.66011 -0.63250 -0.59593 -0.57217 -0.54063 -0.52509 -0.51453 -0.51266 -0.49255 -0.48907 -0.44270 -0.43615 -0.43065 -0.42157 -0.40780 -0.40109 -0.39521 -0.38462 -0.37965 -0.37585 -0.36711 -0.35658 -0.35539 -0.34781 -0.33829 -0.32736 -0.31924 -0.31652 -0.30892 -0.30452 -0.29936 -0.29604 -0.29286 -0.28958 -0.28698 -0.28588 -0.27930 -0.27682 -0.27274 -0.26380 -0.25033 -0.22118 -0.21748 -0.03951 -0.01755 0.05257 0.07997 0.08507 0.08741 0.08887 0.09511 0.10609 0.11383 0.11972 0.12738 0.12939 0.13262 0.13658 0.13939 0.14333 0.14881 0.15077 0.15454 0.16370 0.16661 0.16927 0.17426 0.17443 0.17612 0.18155 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0.29690 -0.54075 0.65566 -1.69052 -1.34079 0.15493 -0.38234 -0.14428 -0.00094 0.00019 -0.01975 0.02490 0.00099 -0.00414 0.01493 0.00334 0.02229 -0.01782 0.02359 -0.00790 -0.02755 -0.01384 -0.02247 -0.00930 0.08274 -0.00010 -0.00001 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85926 0.95195 0.89997 0.97271 1.18253 1.25637 0.15553 0.38920 0.46569 1.13253 0.85916 0.97658 0.85706 1.31260 1.05205 1.01190 0.44567 0.21181 0.37978 1.17431 0.81421 0.72338 0.62040 0.85742 0.87825 0.91643 0.04743 0.14053 0.21271 1.17431 0.81421 0.72352 0.61937 0.85878 0.87787 0.91481 0.04827 0.14386 0.20706 1.17430 0.81422 0.72288 0.62148 0.86008 0.87847 0.91408 0.04596 0.14063 0.19569 1.17431 0.81422 0.72379 0.61875 0.85844 0.87819 0.91530 0.04665 0.14064 0.20367 1.17428 0.81425 0.72328 0.61775 0.84442 0.88514 0.93118 0.04818 0.11119 0.22892 1.17432 0.81423 0.72530 0.61629 0.84933 0.87908 0.91889 0.03879 0.14029 0.22451 1.17424 0.81415 0.72461 0.65201 0.85576 0.89835 0.93240 0.08224 0.16045 0.22766 1.17429 0.81421 0.72623 0.64958 0.86214 0.88244 0.92361 0.07710 0.13784 0.20980 1.17468 0.81392 0.80625 0.25804 0.85869 0.85409 0.70918 0.04522 0.06463 0.17779 1.17428 0.81424 0.72590 0.61102 0.85675 0.87897 0.93138 0.05122 0.12103 0.20305 1.17444 0.81415 0.74832 0.61799 0.71049 0.89137 0.97357 0.01897 0.10446 0.20916 1.17452 0.81412 0.76247 0.44646 0.86987 0.80493 0.88452 0.03621 0.14347 0.09814 1.17430 0.81432 0.72393 0.60751 0.84850 0.88262 0.92053 0.05891 0.13139 0.18354 1.17426 0.81437 0.72511 0.68508 0.89281 0.88929 0.91849 0.18087 0.17815 0.22843 1.17446 0.81429 0.75418 0.58488 0.89095 0.83185 0.88559 0.18936 0.27929 0.19352 0.51360 0.29026 0.51361 0.29002 0.51377 0.29137 0.51377 0.29417 0.51385 0.29489 0.51373 0.29646 0.51387 0.28946 0.51353 0.29533 0.51256 0.27384 0.51210 0.26932 0.51389 0.29178 0.51358 0.27423 0.50649 0.25056 0.50715 0.24810 0.51302 0.28145 0.51000 0.29162 0.51182 0.28156 0.51179 0.28149 0.51294 0.26699 0.51283 0.26618 0.51564 0.27275 0.51361 0.28959 0.51356 0.28977 0.51064 0.27752 0.51110 0.27037 0.51068 0.27744 0.51328 0.27327 0.51301 0.26965 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 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265619 -0.239155 -0.385061 -0.382063 -0.367793 -0.373957 -0.378587 -0.381046 -0.521873 -0.457241 0.237536 -0.367838 -0.262906 -0.034711 -0.345545 -0.686876 -0.598379 0.196132 0.196365 0.194853 0.192062 0.191263 0.189804 0.196674 0.191133 0.213605 0.218576 0.194328 0.212184 0.242948 0.244754 0.205531 0.198380 0.206627 0.206722 0.220074 0.220986 0.211608 0.196797 0.196669 0.211839 0.218529 0.211884 0.213449 0.217340 0.00000 -5.03249121e-01 -6.35153782e-01 2.96979984e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2791 -1.6144 0.0755 2.0611 -100.7299 -114.7394 -103.8005 3.5748 1.2098 -1.8767 5.6933 -8.3161 2.6228 3.5748 1.2098 -1.8767 -240.9348 -4.2562 -4.1561 13.0345 -11.3847 -1.6794 -0.6269 3.4202 -1.1633 -8.3716 -21472.0922 -536.7501 -221.2146 -321.0699 -27.3356 10.2058 -19.3186 33.4716 -17.2268 -3791.9868 -3533.7565 -110.4934 -105.4349 30.0974 -1.6436 0 -737.8344394 5.957E-9 1.469E-5 4.2328505,-6.1828315,1.949981,2.6577891,0.899435,-1.3952961 C01 [X(C15H28O2)] -0.5032491 -0.6351538 0.029698 @ 0.000016163 0.000044653 -0.000016526 -0.000002399 0.000067961 0.000020419 -0.000001365 -0.000009467 0.000005231 -0.000000828 0.000003392 0.000000143 0.000001886 0.000003948 -0.000002019 0.000004210 0.000001483 0.000004206 -0.000003345 0.000005252 0.000009786 0.000000843 -0.000002029 -0.000002600 0.000018455 0.000003300 0.000014432 -0.000002342 -0.000008462 0.000011500 -0.000037044 -0.000105928 0.000006925 -0.000004401 -0.000006202 -0.000005420 0.000015660 -0.000026816 0.000024904 0.000002595 -0.000004254 -0.000016524 0.000007460 0.000004366 0.000002862 -0.000011330 -0.000005973 -0.000015521 -0.000002862 0.000001350 -0.000000810 -0.000000459 -0.000008134 0.000012178 0.000000651 0.000012406 0.000008988 -0.000000905 0.000003383 -0.000010909 0.000000860 -0.000010367 -0.000007926 0.000000133 0.000002783 -0.000010377 0.000000233 -0.000009389 -0.000007465 -0.000001254 0.000008869 0.000009223 0.000000299 -0.000009115 0.000010331 0.000001657 0.000007507 0.000011526 -0.000004603 -0.000010636 0.000008754 -0.000000071 -0.000009804 -0.000007553 -0.000001024 0.000005792 -0.000010135 -0.000002604 -0.000015117 -0.000014275 -0.000002371 0.000007948 -0.000012722 -0.000001166 0.000010301 0.000006571 0.000000358 -0.000004236 0.000011213 -0.000000305 0.000013063 -0.000009404 0.000002415 -0.000002248 -0.000007048 0.000001661 0.000003654 0.000003871 -0.000000264 0.000011585 0.000005899 -0.000003564 -0.000013004 -0.000006320 -0.000002888 -0.000010418 0.000006918 0.000000766 0.000014009 0.000008187 0.000001828 -0.000007394 -0.000014342 0.000002810 0.000003064 -0.000002649 0.000003620 0.000014329 -0.000014259 0.000001954 0.000008048 -0.000009418 0.000000878 0.000016547 0.000000158 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000061027 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26176.inp" -scrdir="/scratch/" chk=000061027-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061027 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000186 0.000044 0.075349 0.025775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.1662434812 226 520 226 67 67 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 45 45 45 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 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330497 0.000000 6.310646 5.363051 0.000000 7.538199 6.831171 1.545304 0.000000 4.958535 4.438947 1.545256 2.579837 0.000000 8.874469 7.901064 2.582425 1.545271 3.963856 0.000000 3.778182 2.909592 2.576388 3.959574 1.544280 5.158805 0.000000 10.116825 9.324585 3.963085 2.578697 5.158504 1.545157 6.502560 0.000000 2.399256 2.481957 3.945535 5.139747 2.559933 6.489441 1.540697 7.718365 0.000000 11.446840 10.460395 5.164809 3.966048 6.509839 2.582389 7.741176 1.552698 9.055365 0.000000 1.399903 1.252691 5.132438 6.472133 3.925442 7.714653 2.556496 9.037207 1.520517 10.296905 0.000000 2.431865 4.248014 8.740502 9.942382 7.366719 11.299699 6.206634 12.518440 4.814454 13.867780 3.734277 0.000000 1.494730 2.753517 7.585832 8.895550 6.325027 10.167403 5.011187 11.469608 3.789184 12.749323 2.457411 1.528600 0.000000 12.669573 11.823504 6.476884 5.131633 7.711101 3.930753 9.037446 2.553566 10.270741 1.514088 11.580137 15.070558 14.018054 0.000000 3.831057 5.226440 10.102256 11.366482 8.787066 12.678960 7.535593 13.945088 6.228386 15.257728 4.993127 1.547509 2.547375 16.497729 0.000000 4.999538 6.668079 11.305236 12.484893 9.915764 13.859032 8.774323 15.056185 7.372504 16.422132 6.286799 2.568137 3.925402 17.605760 1.543686 0.000000 13.698865 12.858964 7.523195 6.192940 8.757522 4.988608 10.076781 3.654382 11.309695 2.554849 12.617906 16.090212 15.048062 1.357138 17.519349 18.616733 0.000000 6.506662 5.299558 1.109935 2.180466 2.179631 2.811258 2.802089 4.249921 4.234390 5.281709 5.247861 8.925022 7.686469 6.642934 10.221490 11.487552 7.772056 0.000000 6.490113 5.357807 1.109959 2.180790 2.180240 2.813323 2.805912 4.256175 4.238178 5.286180 5.265321 8.891911 7.682856 6.671191 10.198765 11.443170 7.587111 1.775530 0.000000 7.610045 7.137267 2.180444 1.110125 2.809286 2.179744 4.250093 2.809288 5.258743 4.255040 6.655083 9.959567 9.010789 5.268090 11.418192 12.462733 6.175954 3.095987 2.536124 0.000000 7.621882 7.091945 2.179975 1.110329 2.806915 2.179496 4.245863 2.802365 5.253489 4.252197 6.639239 9.986761 9.011684 5.234812 11.436183 12.501054 6.404319 2.536105 3.095966 1.775919 0.000000 5.067584 4.896976 2.178798 2.807136 1.110426 4.250191 2.183409 5.276388 2.791342 6.688644 4.220509 7.390541 6.486586 7.801516 8.854485 9.888578 8.744375 3.094371 2.533726 2.578977 3.129641 0.000000 5.092486 4.837506 2.178474 2.804166 1.110565 4.246514 2.182356 5.268161 2.789345 6.682276 4.202814 7.433891 6.494795 7.774041 8.884366 9.943315 8.902128 2.534358 3.094628 3.128480 2.573018 1.776693 0.000000 9.009451 7.904958 2.815571 2.180780 4.256522 1.110042 5.283492 2.180930 6.677403 2.807735 7.810495 11.423793 10.246964 4.233967 12.762926 13.978385 5.074628 3.140120 2.590210 2.533537 3.095659 4.445985 4.785819 0.000000 9.013608 7.855856 2.809095 2.180675 4.250622 1.110320 5.273422 2.180096 6.667844 2.810147 7.790258 11.441784 10.241104 4.200893 12.772700 14.006968 5.358136 2.580799 3.133014 3.095791 2.537794 4.783886 4.439868 1.775967 0.000000 4.060543 2.887695 2.813330 4.256875 2.184197 5.287608 1.107173 6.694894 2.175942 7.832527 2.802402 6.407781 5.145755 9.187635 7.653735 8.941122 10.135070 3.131611 2.586986 4.452648 4.788380 2.543718 3.099633 5.177183 5.461052 0.000000 4.091778 2.786592 2.813814 4.255496 2.185224 5.285122 1.106672 6.688857 2.174206 7.827466 2.776330 6.457670 5.156267 9.164773 7.688228 9.001429 10.271101 2.583576 3.136403 4.790756 4.447003 3.100868 2.543977 5.470726 5.164373 1.767549 0.000000 10.178828 9.514364 4.250263 2.810826 5.276483 2.180505 6.679543 1.110008 7.794428 2.185746 9.156209 12.553360 11.558568 2.761765 14.000961 15.069396 4.009083 4.439053 4.789329 3.140104 2.576733 5.458132 5.149702 3.096415 2.532620 7.043583 6.809033 0.000000 10.178918 9.560558 4.259385 2.813469 5.284640 2.184843 6.692187 1.108352 7.806264 2.182176 9.177963 12.540507 11.568106 2.806762 13.996036 15.046162 3.616390 4.791488 4.459286 2.587936 3.127893 5.166842 5.452890 2.542852 3.098388 6.831401 7.049537 1.775832 0.000000 2.656218 3.146622 4.245943 5.265566 2.799662 6.677301 2.192009 7.801791 1.108597 9.191161 2.137776 4.905451 4.059968 10.327953 6.355608 7.397513 11.430651 4.444245 4.783659 5.441033 5.142665 3.117765 2.569727 7.037162 6.804691 3.101630 2.554023 7.719328 7.927781 0.000000 2.578436 3.207055 4.266773 5.294768 2.824144 6.704286 2.198087 7.835820 1.107235 9.222044 2.142439 4.811062 4.013867 10.377323 6.283013 7.296591 11.338252 4.798388 4.460509 5.178335 5.469832 2.599369 3.147170 6.834379 7.053492 2.549106 3.103793 7.956787 7.766137 1.763487 0.000000 11.574482 10.493467 5.311061 4.271414 6.712833 2.836102 7.850639 2.190109 9.213142 1.107531 10.394557 13.990933 12.837891 2.158816 15.351260 16.544044 2.682060 5.496692 5.198119 4.453538 4.801341 6.828800 7.056429 2.608006 3.169758 7.785062 7.984785 3.101604 2.526692 9.476807 9.334396 0.000000 11.517768 10.384165 5.243256 4.223521 6.653512 2.775248 7.778864 2.173429 9.147655 1.111241 10.314483 13.946806 12.769106 2.154758 15.297327 16.510516 3.248000 5.123400 5.419329 4.762146 4.425188 7.006704 6.777781 3.088115 2.542671 7.907672 7.706948 2.540481 3.088096 9.251885 9.443432 1.780708 0.000000 2.647491 4.635626 8.746872 9.880587 7.341040 11.267172 6.284447 12.436159 4.862422 13.811280 3.973370 1.107081 2.162479 14.980639 2.186525 2.804275 15.941069 9.065160 8.843018 9.775358 9.974382 7.199358 7.473931 11.348058 11.514778 6.408364 6.714022 12.511541 12.361422 5.045913 4.606340 13.896165 13.977194 0.000000 2.645428 4.645680 8.782854 9.899862 7.353084 11.303542 6.316829 12.457406 4.856335 13.847006 3.976475 1.107140 2.162735 14.994458 2.186531 2.807230 16.056315 8.941262 9.068571 9.939968 9.821432 7.407805 7.254552 11.533336 11.426266 6.698336 6.529557 12.394980 12.496689 4.694431 4.901981 14.056123 13.913185 1.778292 0.000000 2.123129 2.708564 7.736875 9.088133 6.558087 10.302865 5.191499 11.638606 4.111211 12.874821 2.718493 2.200569 1.106221 14.166027 2.836362 4.272399 15.249624 7.679166 7.894747 9.331931 9.148138 6.892515 6.648442 10.429313 10.258010 5.412239 5.099646 11.683032 11.838413 4.252892 4.590209 13.004217 12.800112 3.102561 2.539189 0.000000 2.122968 2.689887 7.692607 9.063611 6.541109 10.259507 5.148772 11.612334 4.115121 12.832928 2.711267 2.200944 1.106110 14.147939 2.838907 4.272262 15.124043 7.821209 7.629902 9.151650 9.309764 6.662839 6.885258 10.219640 10.354211 5.043696 5.332788 11.803984 11.691051 4.637092 4.267222 12.826900 12.867096 2.537697 3.102903 1.790067 0.000000 12.795979 12.049093 6.734477 5.333168 7.869432 4.299333 9.242853 2.869403 10.405717 2.224292 11.749975 15.175872 14.167202 1.102520 16.620938 17.692865 2.121587 6.843544 7.095816 5.528212 5.202800 8.002028 7.775475 4.837529 4.471362 9.518684 9.330367 2.626393 3.203877 10.345014 10.545043 3.121808 2.585505 15.118417 15.019781 14.279364 14.380328 0.000000 4.140465 5.234586 10.266830 11.570398 9.004431 12.841977 7.701562 14.139794 6.469567 15.419179 5.160100 2.183864 2.779313 16.680979 1.108927 2.180694 17.750207 10.267131 10.408722 11.724763 11.596970 9.202617 9.045916 12.962989 12.840759 7.878396 7.695835 14.159594 14.274833 6.521268 6.703636 15.546343 15.379910 3.100104 2.539192 2.613729 3.167747 16.774293 0.000000 4.139912 5.221716 10.233548 11.551783 8.992492 12.807523 7.672392 14.118939 6.472079 15.384693 5.154891 2.183757 2.776176 16.666389 1.109008 2.180633 17.644032 10.372127 10.210275 11.583952 11.724700 9.034259 9.220740 12.795963 12.916673 7.630723 7.849596 14.259625 14.154869 6.776751 6.489493 15.399468 15.435038 2.541433 3.100064 3.159488 2.613227 16.860520 1.775497 0.000000 5.151889 6.970647 11.387585 12.501296 9.955124 13.912483 8.900844 15.056174 7.448013 16.455370 6.479112 2.833409 4.251865 17.591665 2.198039 1.106186 18.638450 11.549294 11.629837 12.497106 12.419633 9.950718 9.859570 14.117926 14.044333 9.198605 9.100572 14.988381 15.060188 7.307758 7.404584 16.649711 16.532710 3.165548 2.620457 4.492450 4.834068 17.610110 2.546333 3.107286 0.000000 5.947751 7.423961 12.252757 13.474143 10.897464 14.820613 9.698795 16.050580 8.342058 17.393035 7.172523 3.532553 4.742599 18.602932 2.201505 1.105156 19.616447 12.396034 12.358776 13.476775 13.508551 10.901432 10.947187 14.915219 14.937954 9.821914 9.872496 16.078860 16.061377 8.396002 8.307506 17.496025 17.455535 3.820480 3.822964 4.963604 4.964160 18.703014 2.526170 2.525676 1.787021 0.000000 5.150402 6.960088 11.356326 12.482838 9.943146 13.879395 8.874417 15.035337 7.449116 16.421754 6.473954 2.832369 4.248959 17.576608 2.197691 1.106103 18.535623 11.642238 11.450463 12.363157 12.538540 9.793150 10.020011 13.962733 14.113110 8.985122 9.230737 15.082321 14.944699 7.536840 7.208984 16.510746 16.583218 2.616158 3.168919 4.831642 4.487446 17.691593 3.107040 2.546251 1.785899 1.787082 0.000000 14.584857 13.828136 8.472189 7.083158 9.646456 5.959359 11.011771 4.540732 12.196579 3.550320 13.540705 16.960309 15.959365 2.146612 18.410407 19.471431 1.096056 8.729942 8.592161 7.023824 7.194123 9.601917 9.721961 6.119092 6.322452 11.114766 11.218411 4.719491 4.437039 12.264448 12.200622 3.774905 4.167898 16.797086 16.887398 16.168234 16.069781 2.465779 18.649682 18.566084 19.459017 20.486465 19.377280 0.000000 13.766692 12.847709 7.600809 6.377097 8.881301 5.118898 10.128669 3.979867 11.401435 2.827765 12.659995 16.154836 15.082177 2.145475 17.557626 18.680750 1.097493 7.894992 7.503567 6.301059 6.765009 8.825578 9.157903 4.963282 5.547002 10.066751 10.358146 4.581779 3.851422 11.626374 11.396067 2.496991 3.562400 15.974207 16.195364 15.317217 15.078341 3.111232 17.816715 17.613935 18.766585 19.663263 18.571913 1.867902 0.000000 C15H28O2 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 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,10,12,8,6,4,3,5,7,9,13,11,2,1/CRV:1.3,3.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;;s1s12;s10;s12;s15;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0023549 0.0648218 0.0639367 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= 12561 NPrTT= 61866 LenC2= 8770 LenP2D= 27252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 202 202 203 203 203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.360977403727 -737.396752304334 -0.035774900607 -737.661321936767 -0.264569632433 -736.553366795410 1.107955141357 -737.727380645110 -1.174013849700 -737.831309598448 -0.103928953338 -737.833702710319 -0.002393111871 -737.834569314648 -0.000866604328 -737.834594562356 -0.000025247708 -737.834301431153 0.000293131202 -737.834300189864 0.000001241290 -737.834301840984 -0.000001651120 -737.834301813194 0.000000027790 -737.834301851811 -0.000000038617 -737.834301854206 -0.000000002395 -737.834301854255 -0.000000000049 -737.834301854250 0.000000000005 -737.834301854 17 7.338682038244e+02 -3.864579772306e+03 1.318711023146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023570. IVT= 175416 IEndB= 175416 NGot= 4160749568 MDV= 3831574427 LenX= 3831574427 LenY= 3831522910 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861367. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.85D+02 6.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.51D+01 3.37D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.62D-01 4.23D-02. 134 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 8.02D-05 8.17D-04. 55 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.66D-09 5.27D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.64D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.984 2.450 143.576 -8.513 1.673 133.624 282.594 4.374 258.129 -21.535 2.040 238.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.800S Sun Jun 4 08:58:37 2017 -18.79796 -18.75488 -10.02188 -9.94930 -9.90933 -9.90046 -9.89924 -9.89765 -9.89264 -9.89121 -9.88941 -9.88875 -9.88667 -9.88634 -9.88620 -9.88598 -9.88587 -0.99948 -0.92262 -0.73640 -0.72972 -0.72248 -0.70267 -0.67690 -0.66011 -0.63249 -0.59593 -0.57217 -0.54063 -0.52510 -0.51453 -0.51266 -0.49255 -0.48907 -0.44270 -0.43615 -0.43065 -0.42157 -0.40780 -0.40109 -0.39521 -0.38461 -0.37965 -0.37585 -0.36711 -0.35657 -0.35539 -0.34781 -0.33828 -0.32736 -0.31924 -0.31652 -0.30891 -0.30451 -0.29936 -0.29604 -0.29285 -0.28958 -0.28698 -0.28589 -0.27930 -0.27682 -0.27275 -0.26379 -0.25033 -0.22118 -0.21747 -0.03950 -0.01755 0.05257 0.07997 0.08507 0.08741 0.08886 0.09511 0.10609 0.11383 0.11972 0.12738 0.12939 0.13262 0.13658 0.13939 0.14333 0.14881 0.15077 0.15454 0.16371 0.16662 0.16928 0.17426 0.17443 0.17612 0.18155 0.18687 0.18767 0.19429 0.19551 0.19658 0.19769 0.20333 0.20686 0.21498 0.22536 0.22984 0.23623 0.23737 0.23923 0.24130 0.24805 0.25530 0.26010 0.26671 0.27177 0.27748 0.28056 0.29510 0.29981 0.30249 0.30338 0.30678 0.30942 0.31809 0.32115 0.32408 0.33007 0.33646 0.34777 0.35598 0.36114 0.36344 0.37535 0.38307 0.38643 0.39822 0.40461 0.41530 0.42212 0.43732 0.44221 0.45648 0.46218 0.47263 0.48071 0.48826 0.49532 0.50297 0.50389 0.51189 0.51326 0.53219 0.53863 0.54866 0.56894 0.59137 0.60074 0.63298 0.68176 0.70397 0.75040 0.78032 0.80958 0.83459 0.83870 0.84490 0.84916 0.87178 0.88693 0.91520 0.92369 0.93368 0.95154 0.96505 0.97555 0.97888 0.98088 0.98808 1.00392 1.01176 1.01900 1.02002 1.03301 1.04367 1.06898 1.07915 1.09483 1.10132 1.11740 1.12458 1.12953 1.14001 1.15264 1.16538 1.17025 1.17423 1.17587 1.18730 1.20536 1.22911 1.23523 1.27792 1.30790 1.35651 1.38841 1.41037 1.45668 1.54719 1.65220 1.74823 22.40388 22.43222 22.48257 22.51983 22.56387 22.57111 22.59927 22.63069 22.63604 22.65769 22.66486 22.67962 22.68561 22.69281 22.69678 41.51327 41.54730 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 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265620 -0.239164 -0.384988 -0.381997 -0.367725 -0.373885 -0.378503 -0.380968 -0.521874 -0.457159 0.237548 -0.367817 -0.262926 -0.034783 -0.345497 -0.686831 -0.598383 0.196097 0.196328 0.194820 0.192027 0.191230 0.189769 0.196636 0.191096 0.213578 0.218547 0.194298 0.212150 0.242939 0.244747 0.205511 0.198349 0.206617 0.206715 0.220058 0.220987 0.211626 0.196785 0.196654 0.211820 0.218515 0.211869 0.213448 0.217356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.265620 -0.239164 0.007437 0.004851 0.013274 0.013846 0.053622 0.025480 -0.034189 -0.053299 0.237548 0.045515 0.178119 0.176844 0.047942 -0.044627 -0.167578 0.00000 5.05095948e-01 -6.27663764e-01 -9.20489340e-02 2.41983526e+02 2.44974203e+00 1.43576158e+02 -8.51325879e+00 1.67325939e+00 1.33624265e+02 -50.1769 -37.7280 -7.6391 -1.3036 -0.0017 0.0014 0.0019 8.6455 16.7224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.9362 -13.8365 13.8434 19.3260 23.2982 34.7747 53.7339 60.6211 73.9710 91.5601 95.6757 99.5979 114.8839 134.3537 137.2879 146.8550 174.5972 181.4868 234.2601 234.9217 264.6120 301.9920 351.0416 397.3146 410.8918 449.5300 463.1122 513.8581 548.4364 637.0351 677.5019 717.2605 721.2333 736.6202 739.5552 780.9371 794.2191 841.5464 855.2512 909.5975 910.6980 921.0696 927.4007 929.3144 939.6220 982.3291 993.7461 1002.0460 1006.1199 1037.6410 1041.1242 1042.0593 1065.3609 1076.6327 1079.6176 1082.3611 1093.3971 1110.6341 1123.9166 1128.4067 1146.7526 1174.9605 1199.7338 1208.3721 1210.5646 1235.7015 1242.1381 1264.8942 1269.3773 1270.2063 1273.5765 1279.2880 1281.2894 1285.4950 1290.3126 1293.2914 1296.1136 1307.3464 1331.9364 1342.4080 1348.1176 1353.6246 1360.7010 1373.2581 1389.8966 1425.8815 1438.9006 1455.9003 1458.3777 1460.6756 1462.5313 1467.1798 1470.4255 1470.8499 1477.8082 1479.0573 1480.2480 1485.1596 1489.3152 1640.0805 1657.9111 2948.4626 2950.0762 2951.4543 2952.6377 2960.5721 2966.6571 2968.4013 2975.5077 2983.2358 2983.6440 2989.5813 2990.5170 2993.3114 2999.3667 3002.9542 3011.6655 3014.5957 3026.7061 3032.6437 3042.2517 3043.8505 3060.4317 3068.3829 3069.5696 3076.1649 3076.7346 3088.9616 3192.4446 1.8108 2.3690 4.1823 2.4904 4.0659 2.7826 3.7132 2.9674 2.2982 2.2603 2.1632 2.5944 2.8622 2.0602 2.2538 4.2987 3.0242 2.8523 1.1652 3.6566 3.7279 3.8209 3.3009 2.8110 2.9280 2.6347 2.9735 3.5229 2.6748 1.5468 5.8042 1.0616 1.0961 1.0699 1.1623 1.2626 1.1387 1.3302 5.8562 1.8226 1.3866 2.0042 6.9563 1.1647 1.3396 1.3736 4.4868 1.2803 2.1795 3.5191 2.0793 2.1973 2.4595 2.5150 2.1688 2.2058 3.5261 1.4611 2.6126 3.0532 1.4863 1.9326 1.4188 1.4203 1.3475 1.3504 1.3408 1.2129 1.1635 1.2893 1.3065 1.0756 1.1121 1.0798 1.1932 1.1035 1.1349 1.3815 1.4370 1.4321 1.5865 1.6541 1.6632 1.6320 1.2203 1.1772 1.0859 1.0917 1.0698 1.0758 1.0748 1.0769 1.0964 1.0695 1.0423 1.0999 1.0649 1.1008 1.0889 9.8054 4.7420 1.0587 1.0590 1.0615 1.0591 1.0596 1.0603 1.0585 1.0365 1.0633 1.0946 1.0597 1.0981 1.0600 1.0566 1.0993 1.1003 1.1001 1.1002 1.1020 1.1036 1.1034 1.1031 1.1043 1.0798 1.0994 1.1045 1.0737 1.1144 0.0021 0.0003 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