Gaussian 09 GINC-KIMIK2035 CBGUSER 000289160 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.10609999999986 0 1 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15381.inp" -scrdir="/scratch/" chk=000289160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 11 12 9 24 10 25 13 26 14 15 11 14 15 14 17 27 10 11 18 12 19 20 13 21 22 23 16 17 28 29 1.4321 1.465 1.4145 0.9827 1.4228 0.9832 1.4289 0.9844 1.2143 1.2102 1.4936 1.4159 1.4642 1.4362 1.396 1.0248 1.5566 1.5562 1.1165 1.5449 1.11 1.1247 1.5291 1.118 1.1057 1.1095 1.4559 1.353 1.0921 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 10 13 11 11 14 14 14 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 7 7 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 7 6 6 7 15 15 17 8 8 16 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 26 14 15 15 17 27 27 10 11 18 11 18 18 9 12 19 12 19 19 7 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 7 8 8 7 16 16 17 28 28 16 29 29 110.8078 112.1031 110.4098 109.7732 119.8789 117.0871 122.7774 122.6179 116.4132 120.9664 112.2945 111.3666 103.333 104.6473 111.5803 113.865 112.4309 105.8757 108.8977 104.0468 111.4871 113.9797 108.434 107.2271 105.0108 114.539 107.7787 113.3326 104.5002 105.1724 107.8065 114.9908 111.082 112.5272 110.3596 109.4132 103.1344 111.8267 111.2397 110.5218 125.5363 118.1503 116.2895 117.6035 127.1444 115.2487 122.687 114.9965 122.3154 120.3755 116.5235 123.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 24 24 24 25 25 25 26 26 26 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 6 6 7 7 15 15 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 5 8 5 8 6 16 6 16 5 7 5 7 16 29 16 29 3 12 19 3 12 19 3 12 19 1 7 20 1 7 20 1 7 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 8 29 8 29 109.1624 -15.0102 -135.8384 28.1388 149.6231 -90.1099 -62.5389 54.4539 177.0829 58.9747 171.9537 -65.0926 -61.2116 62.2419 179.8819 -67.689 52.0037 179.1335 106.6541 -133.6532 -6.5234 -8.0255 173.793 177.9658 -0.2157 6.6352 -173.9918 -179.1992 0.1738 -178.5293 -0.2076 2.0432 -179.635 0.6832 -179.5237 -179.9149 -0.1217 -104.6152 141.2838 18.0045 134.4434 20.3425 -102.9369 10.8653 -103.2357 133.485 -125.8055 113.8302 -10.3974 -4.2516 -124.6159 111.1565 117.8439 -2.5204 -126.748 -147.8422 97.3986 -31.8516 -29.1514 -143.9106 86.8393 92.4858 -22.2734 -151.5235 80.8392 -41.2022 -165.3151 -164.7911 73.1674 -50.9454 -36.2578 -158.2992 77.588 179.6117 -0.7565 0.3087 179.9406 -0.7299 179.4911 179.6649 -0.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7330 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.84D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00398 0.00411 0.00686 0.00895 0.01047 0.01140 0.01280 0.01447 0.01490 0.01760 0.01976 0.02143 0.02295 0.03032 0.03408 0.03858 0.04050 0.04433 0.04923 0.05051 0.05235 0.05389 0.05793 0.05984 0.06034 0.06267 0.06479 0.08090 0.08787 0.10673 0.11608 0.12942 0.13925 0.15144 0.15590 0.15922 0.15998 0.16029 0.16332 0.16749 0.18214 0.19819 0.20586 0.21966 0.22064 0.23348 0.24242 0.25177 0.25522 0.25899 0.26928 0.27192 0.29483 0.31141 0.31260 0.31960 0.32227 0.32491 0.32736 0.33042 0.33882 0.34070 0.34549 0.35824 0.36017 0.36714 0.38469 0.39508 0.41705 0.42429 0.42697 0.43645 0.45100 0.45362 0.50677 0.50777 0.51169 0.52901 0.84830 0.98863 RFO step: Lambda=-4.90874475D-07. 1 2 3 0.00164069 0.00000169 0.00000000 0.00000147 0.00000066 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.78120 2.84792 2.75827 1.87528 2.74685 1.87324 2.76732 1.87488 2.38138 2.38789 2.80036 2.66525 2.75387 2.66872 2.61992 1.93123 2.92826 2.94115 2.07842 2.90177 2.10998 2.08951 2.88227 2.08716 2.10147 2.08327 2.75774 2.59161 2.05945 2.06515 1.90016 1.91940 1.89695 1.87271 2.06244 2.04030 2.17883 2.16433 1.99591 2.12294 1.99463 1.99914 1.82652 1.79722 1.89583 1.95211 1.98798 1.92127 1.93690 1.79485 1.89728 1.92034 1.93679 1.86278 1.88691 2.01615 1.81387 1.94492 1.79666 1.85352 1.89789 2.02649 1.92587 1.95156 1.94264 1.93857 1.84883 1.90951 1.91591 1.90737 2.17224 2.11109 1.99985 2.10124 2.17738 2.00456 2.10818 2.04995 2.12505 2.11060 2.03134 2.14125 2.11921 -0.09124 -2.18541 0.48504 2.62268 -1.55774 -1.18376 0.88401 3.02789 0.97834 2.98343 -1.16957 -0.91287 1.21944 -2.99453 -1.08790 1.03505 -3.11213 1.99565 -2.16457 -0.02857 -0.07077 3.07265 3.13389 -0.00588 0.06800 -3.07786 -3.13593 0.00140 -3.13455 0.00529 0.00462 -3.13872 -0.00004 3.14019 -3.13904 0.00119 -1.40238 2.80231 0.76699 2.70160 0.62310 -1.41221 0.62945 -1.44905 2.79882 -2.51112 1.60982 -0.45472 -0.33487 -2.49711 1.72153 1.69758 -0.46466 -2.52920 -2.80498 1.46138 -0.78214 -0.68056 -2.69739 1.34228 1.33824 -0.67859 -2.92211 1.06382 -1.08522 3.10502 3.04841 0.89937 -1.19357 -1.00385 3.13029 1.03735 3.14136 -0.00399 0.00425 -3.14110 -0.00501 3.13803 3.14050 0.00036 -0.00007 -0.00003 0.00009 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00006 0.00000 0.00012 0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00006 0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00016 -0.00011 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00009 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00009 0.00004 -0.00005 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00007 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00007 0.00006 0.00001 0.00005 0.00004 -0.00003 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00006 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00006 0.00004 0.00020 0.00005 0.00009 0.00006 -0.00002 0.00002 0.00014 0.00015 0.00003 0.00003 -0.00010 -0.00013 -0.00004 0.00000 -0.00019 0.00001 -0.00001 -0.00013 0.00007 0.00002 0.00002 0.00000 0.00005 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00016 0.00009 0.00005 -0.00031 0.00020 -0.00011 -0.00011 -0.00001 0.00002 -0.00001 0.00000 0.00018 0.00000 -0.00035 0.00001 0.00018 0.00011 0.00012 -0.00002 -0.00015 -0.00014 0.00007 0.00002 -0.00004 0.00002 0.00013 -0.00019 0.00005 -0.00023 -0.00003 0.00009 -0.00012 0.00009 0.00018 -0.00005 -0.00001 -0.00007 0.00020 -0.00003 -0.00005 -0.00003 -0.00005 0.00008 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0.00000 0.00002 0.00000 0.00029 0.00000 -0.00024 0.00062 0.00031 -0.00015 -0.00017 -0.00007 0.00004 0.00003 -0.00049 -0.00007 -0.00041 0.00023 0.00079 0.00002 0.00005 -0.00006 -0.00034 0.00054 -0.00004 -0.00009 -0.00005 0.00016 -0.00015 0.00017 -0.00022 0.00005 -0.00008 0.00039 0.00002 -0.00013 0.00010 -0.00027 0.00022 0.00012 -0.00011 -0.00026 0.00000 0.00004 0.00001 -0.00015 0.00015 -0.00014 0.00005 0.00009 0.00011 0.00006 -0.00017 -0.00009 0.00018 -0.00008 -0.00165 -0.00194 -0.00202 0.00057 0.00057 0.00049 -0.00234 -0.00246 -0.00277 -0.00361 -0.00294 -0.00333 -0.00310 -0.00319 -0.00315 0.00121 0.00152 0.00153 0.00102 0.00132 0.00133 -0.00055 0.00041 -0.00034 0.00061 -0.00057 0.00034 -0.00077 0.00015 -0.00009 -0.00100 0.00020 -0.00072 0.00058 0.00063 0.00028 0.00033 -0.00201 -0.00231 -0.00245 -0.00179 -0.00208 -0.00223 -0.00228 -0.00258 -0.00273 0.00298 0.00280 0.00293 0.00248 0.00230 0.00243 0.00355 0.00337 0.00350 0.00067 0.00030 0.00070 0.00101 0.00065 0.00104 0.00120 0.00083 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0.00178 0.00215 0.00216 -0.00104 0.00055 -0.00040 0.00118 -0.00148 0.00072 -0.00208 0.00012 -0.00009 -0.00162 0.00040 -0.00112 0.00069 0.00098 0.00015 0.00045 -0.00065 -0.00105 -0.00115 -0.00040 -0.00080 -0.00089 -0.00092 -0.00132 -0.00142 0.00203 0.00176 0.00202 0.00139 0.00112 0.00137 0.00235 0.00208 0.00233 -0.00045 -0.00057 -0.00040 -0.00001 -0.00013 0.00003 -0.00003 -0.00014 0.00002 0.00153 0.00132 0.00139 0.00126 0.00104 0.00111 0.00123 0.00101 0.00108 0.00116 0.00146 -0.00115 -0.00085 0.00080 0.00049 0.00048 0.00017 2.78093 2.84775 2.75859 1.87523 2.74723 1.87326 2.76742 1.87483 2.38154 2.38800 2.80071 2.66523 2.75385 2.66872 2.61997 1.93119 2.92822 2.94133 2.07834 2.90176 2.10988 2.08953 2.88226 2.08711 2.10137 2.08331 2.75759 2.59164 2.05944 2.06516 1.90029 1.91950 1.89676 1.87302 2.06295 2.04004 2.17855 2.16426 1.99597 2.12296 1.99414 1.99925 1.82611 1.79709 1.89663 1.95231 1.98813 1.92133 1.93654 1.79523 1.89710 1.92032 1.93677 1.86290 1.88679 2.01645 1.81346 1.94502 1.79635 1.85388 1.89800 2.02623 1.92606 1.95147 1.94281 1.93869 1.84864 1.90946 1.91587 1.90736 2.17221 2.11089 2.00008 2.10112 2.17732 2.00474 2.10822 2.05017 2.12479 2.11051 2.03158 2.14110 2.11825 -0.09265 -2.18695 0.48586 2.62323 -1.55703 -1.18564 0.88166 3.02557 0.97539 2.98110 -1.17213 -0.91600 1.21644 -2.99760 -1.08554 1.03779 -3.10938 1.99744 -2.16242 -0.02641 -0.07181 3.07320 3.13348 -0.00470 0.06652 -3.07714 -3.13801 0.00152 -3.13465 0.00367 0.00503 -3.13984 0.00065 3.14117 -3.13889 0.00163 -1.40303 2.80125 0.76585 2.70121 0.62230 -1.41310 0.62853 -1.45037 2.79740 -2.50909 1.61159 -0.45270 -0.33348 -2.49599 1.72291 1.69993 -0.46258 -2.52687 -2.80543 1.46081 -0.78254 -0.68057 -2.69752 1.34232 1.33821 -0.67873 -2.92209 1.06535 -1.08390 3.10641 3.04967 0.90041 -1.19246 -1.00263 3.13130 1.03843 -3.14066 -0.00252 0.00310 3.14124 -0.00421 3.13852 3.14099 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000033 0.006825 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233508e-06 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 11 12 9 24 10 25 13 26 14 15 11 14 15 14 17 27 10 11 18 12 19 20 13 21 22 23 16 17 28 29 1.4717 1.5071 1.4596 0.9924 1.4536 0.9913 1.4644 0.9921 1.2602 1.2636 1.4819 1.4104 1.4573 1.4122 1.3864 1.022 1.5496 1.5564 1.0999 1.5355 1.1166 1.1057 1.5252 1.1045 1.112 1.1024 1.4593 1.3714 1.0898 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 11 9 10 13 11 11 14 14 14 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 7 7 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 7 6 6 7 15 15 17 8 8 16 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 26 14 15 15 17 27 27 10 11 18 11 18 18 9 12 19 12 19 19 7 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 7 8 8 7 16 16 17 28 28 16 29 29 108.8709 109.9734 108.687 107.2982 118.1694 116.9007 124.8375 124.0071 114.3573 121.6354 114.2838 114.5426 104.6518 102.9729 108.6232 111.8474 113.9026 110.0805 110.9764 102.8372 108.7059 110.0272 110.97 106.7292 108.112 115.5168 103.9271 111.4356 102.9411 106.1991 108.7413 116.1091 110.3441 111.8163 111.3048 111.0721 105.93 109.4071 109.7735 109.2845 124.46 120.9567 114.5832 120.3924 124.7545 114.8526 120.7898 117.4532 121.7566 120.9285 116.3869 122.6846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 12 12 12 11 11 11 24 24 24 25 25 25 26 26 26 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 6 6 7 7 15 15 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 5 8 5 8 6 16 6 16 5 7 5 7 16 29 16 29 3 12 19 3 12 19 3 12 19 1 7 20 1 7 20 1 7 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 8 29 8 121.4219 -5.2274 -125.215 27.7906 150.2685 -89.252 -67.8242 50.6498 173.4854 56.0548 170.938 -67.0116 -52.3037 69.8689 -171.5738 -62.3323 59.3043 -178.3118 114.3425 -124.0209 -1.637 -4.0549 176.0497 179.5584 -0.337 3.8964 -176.3483 -179.6754 0.08 -179.5966 0.3029 0.2649 -179.8356 -0.0022 179.9197 -179.854 0.0679 -80.3504 160.5604 43.9455 154.7904 35.7011 -80.9137 36.0648 -83.0245 160.3606 -143.8768 92.2361 -26.0536 -19.1867 -143.0738 98.6365 97.264 -26.6231 -144.9127 -160.7132 83.7309 -44.8132 -38.993 -154.5489 76.907 76.6756 -38.8803 -167.4244 60.9522 -62.1785 177.9046 174.6609 51.5302 -68.3867 -57.5166 179.3526 59.4358 -180.0133 -0.2284 0.2436 180.0284 -0.2871 179.796 179.9375 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 232.10609999999986 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.455886 0.000000 3.530609 3.355656 0.000000 2.999529 5.918773 4.342638 0.000000 3.141788 4.245396 3.350104 4.802829 0.000000 3.589859 4.258606 6.281414 6.396250 4.628357 0.000000 2.373723 3.503452 4.425718 5.103185 2.340499 2.291479 0.000000 4.275092 5.536032 5.568354 6.207369 2.276512 4.053399 2.422575 0.000000 2.406815 1.414530 2.477416 4.842432 2.930921 3.992420 2.565842 4.460817 0.000000 2.380366 2.468704 1.422826 3.814726 3.331761 5.164763 3.611762 5.284912 1.556595 0.000000 1.432078 2.454951 3.603460 4.393781 2.886523 2.720856 1.493639 3.803852 1.556228 2.463725 0.000000 1.464973 3.621022 2.369320 2.429058 3.046787 4.937776 3.322157 4.817469 2.444786 1.544881 2.384852 0.000000 2.378443 4.694599 3.307468 1.428889 4.478650 5.923343 4.641908 6.141938 3.765889 2.592478 3.607552 1.529134 0.000000 3.019773 4.254442 4.234187 5.163551 1.214257 3.593564 1.415948 1.436178 3.076926 3.854195 2.518538 3.476887 4.883550 0.000000 3.374812 4.350112 5.844826 6.102958 3.662940 1.210233 1.464249 2.845318 3.758865 4.918247 2.523235 4.590586 5.743935 2.528599 0.000000 4.535971 5.623386 6.820690 6.979292 4.064910 2.390042 2.466259 2.385283 4.946259 6.077900 3.825300 5.644871 6.824220 2.854635 1.455932 0.000000 4.886353 6.103572 6.710108 7.020124 3.559706 3.596631 2.817340 1.395954 5.220887 6.223404 4.306042 5.734335 6.984847 2.484480 2.465394 1.353037 0.000000 3.183226 1.993942 2.535053 5.490703 2.448020 4.366027 2.650377 4.013050 1.116473 2.224390 2.252616 3.085831 4.535116 2.741469 3.894809 4.844174 4.896391 0.000000 2.957642 2.541159 2.068678 4.105536 4.433471 5.647927 4.442078 6.315110 2.218268 1.109956 3.095794 2.238851 2.707056 4.878969 5.613131 6.884344 7.167402 3.042262 0.000000 2.037184 2.541888 4.477988 4.954560 3.968081 2.185536 2.126449 4.546874 2.252390 3.192913 1.124699 3.197557 4.132311 3.427511 2.518173 3.965901 4.754546 3.064285 3.508603 0.000000 2.097077 4.278992 2.448234 2.579720 2.373687 5.293550 3.347438 4.259284 2.932499 2.208861 2.879656 1.117984 2.213158 3.042085 4.698933 5.512636 5.340840 3.204073 3.118898 3.874181 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13233 0.85938 0.93983 0.91327 1.06582 1.19288 1.18004 0.25010 0.35591 0.36914 1.13227 0.85951 0.94121 0.90247 1.31088 1.04090 1.11871 0.49927 0.29989 0.31561 1.13229 0.85949 0.94392 0.90754 1.33329 1.13356 0.99526 0.51017 0.37158 0.23308 1.13230 0.85953 0.94437 0.89200 1.15324 1.03792 1.26954 0.36513 0.30846 0.45985 1.13242 0.85923 0.96789 0.84988 1.14537 1.15771 1.11778 0.28655 0.39014 0.31625 1.13242 0.85924 0.97140 0.83594 1.28401 1.05636 1.07686 0.42973 0.29880 0.27167 1.15930 0.83088 0.82949 0.72782 0.98614 1.06211 1.01345 0.14059 0.31693 0.16828 1.15916 0.83116 0.82801 0.72815 0.98355 1.08361 1.04963 0.11075 0.34751 0.27524 1.17442 0.81401 0.74600 0.55093 0.89707 0.72953 0.93761 0.06442 0.02796 0.24589 1.17441 0.81405 0.74679 0.56231 0.89031 0.91912 0.75779 0.12650 0.17157 0.01191 1.17448 0.81396 0.74931 0.59252 0.75974 0.82750 0.93830 0.01647 0.09964 0.16151 1.17446 0.81389 0.75351 0.55708 0.78383 0.92486 0.84234 -0.00018 0.12538 0.05418 1.17437 0.81417 0.74548 0.62103 0.93477 0.73991 0.93154 0.17764 0.06201 0.18769 1.17441 0.81439 0.79470 0.12237 0.85184 0.81987 0.85024 0.05028 0.15471 0.12783 1.17450 0.81404 0.79888 0.19874 0.87150 0.82740 0.81852 0.02376 0.10612 0.10014 1.17424 0.81422 0.74625 0.51045 0.91188 0.85973 0.89963 0.15300 0.11663 0.10017 1.17443 0.81419 0.76932 0.44163 0.85982 0.86007 0.85968 0.08026 0.16998 0.10923 0.50622 0.18753 0.51501 0.25312 0.49817 0.22809 0.50118 0.19868 0.51366 0.28826 0.51168 0.26423 0.49073 0.17218 0.49028 0.15941 0.48998 0.16213 0.48470 0.16719 0.50613 0.23908 0.51010 0.23584 3.5136 0.1226 -1.3151 3.7536 -89.9335 -98.8819 -101.6232 26.6982 -10.1679 -1.6057 6.8794 -2.0690 -4.8104 26.6982 -10.1679 -1.6057 120.5513 25.2133 -19.3580 27.2628 -6.7193 -25.4584 7.0902 5.7690 -3.8534 -4.3929 -2999.4823 -1093.5720 -802.2250 221.9161 -17.1573 25.5728 -85.9814 -58.5785 35.7775 -713.2454 -661.7473 -264.1852 -48.1490 -37.5969 47.8828 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 0 232.10609999999986 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669017 0.000000 3.665158 3.231788 0.000000 2.859643 6.095000 4.551603 0.000000 3.005576 4.237214 4.142401 4.735862 0.000000 3.779242 4.070997 6.390661 6.458782 4.726498 0.000000 2.433733 3.396421 4.812910 5.121190 2.364017 2.362975 0.000000 4.265971 5.305534 6.255887 6.319100 2.326646 4.094420 2.375035 0.000000 2.430449 1.459612 2.517797 4.810882 3.002089 3.954400 2.570096 4.441097 0.000000 2.380259 2.528232 1.453573 3.870183 3.646397 5.084193 3.709737 5.508418 1.549566 0.000000 1.471747 2.537719 3.728686 4.311832 2.836828 2.777914 1.481884 3.738908 1.556388 2.430291 0.000000 1.507054 3.738120 2.450199 2.468566 3.147284 5.107124 3.493355 5.045217 2.411720 1.535548 2.423225 0.000000 2.424881 4.961691 3.263865 1.464401 4.504091 6.101662 4.783856 6.324254 3.795145 2.597235 3.664484 1.525229 0.000000 3.000021 4.145934 4.892335 5.208767 1.260174 3.670789 1.410388 1.412224 3.110908 4.099568 2.481632 3.679528 5.028280 0.000000 3.488231 4.105032 6.101055 6.162829 3.705830 1.263618 1.457283 2.831747 3.689159 4.904640 2.504753 4.762153 5.911152 2.541867 0.000000 4.654584 5.322581 7.233354 7.126559 4.140133 2.414295 2.457833 2.399452 4.889899 6.147038 3.808716 5.885549 7.055572 2.881125 1.459335 0.000000 4.942161 5.800586 7.275413 7.172734 3.607589 3.635409 2.777579 1.386402 5.167722 6.369841 4.257689 5.978369 7.205681 2.471151 2.461589 1.371423 0.000000 3.016862 2.037715 2.609974 5.220593 2.388530 4.469943 2.677816 3.983732 1.099854 2.167797 2.214964 2.824045 4.316876 2.726719 3.926323 4.879923 4.886641 0.000000 2.763070 2.674349 2.126398 4.100798 4.642534 5.167297 4.273342 6.319958 2.181194 1.116552 2.829557 2.186075 2.728199 4.927346 5.256362 6.617057 7.033582 3.063273 0.000000 2.097725 2.637248 4.408075 4.835412 3.895743 2.155264 2.051183 4.423744 2.214228 3.022362 1.105719 3.189037 4.170184 3.345420 2.418214 3.869074 4.639310 3.071945 3.026938 0.000000 2.135574 4.209450 2.603833 2.738601 2.497194 5.577037 3.594695 4.634745 2.787658 2.181058 2.908831 1.104477 2.190497 3.342324 4.991861 5.912175 5.749137 2.762994 3.097140 3.877822 0.000000 2.671643 4.909039 3.652173 2.133575 5.235599 5.956944 5.053087 6.880271 3.974657 2.794538 3.774102 2.165675 1.112049 5.572444 6.000335 7.262346 7.610394 4.722909 2.467948 3.986601 3.101010 0.000000 3.398143 5.435993 3.083787 2.060575 5.014262 7.083276 5.634022 7.041373 4.325286 2.923849 4.512398 2.163174 1.102418 5.731839 6.850637 7.974900 8.032037 4.716552 3.091598 5.084049 2.524996 1.806028 0.000000 3.731779 0.992358 3.701814 6.128869 4.906494 3.867665 3.708385 5.850017 2.026026 2.793534 2.679202 3.960066 4.980497 4.696144 4.196115 5.529581 6.202037 2.878761 2.544653 2.386563 4.641934 4.708790 5.532171 0.000000 4.337190 2.928272 0.991273 5.492699 4.670162 6.575154 5.165547 6.648851 2.675521 2.004697 4.106523 3.304391 4.158439 5.325002 6.360189 7.502041 7.601477 2.737407 2.432433 4.667849 3.501666 4.396242 3.994518 3.437779 0.000000 2.400926 5.943542 4.929567 0.992143 4.461232 5.720908 4.529443 5.739162 4.665869 4.007888 3.863864 2.573515 1.998209 4.714896 5.434187 6.354396 6.465525 5.118766 4.234254 4.310965 2.904517 2.441271 2.873943 5.934976 5.825092 0.000000 4.907250 5.992879 6.583179 6.649365 2.486442 5.115382 3.279991 1.021961 5.060901 6.016378 4.529443 5.483216 6.735298 2.056511 3.853246 3.330307 2.110172 4.441680 6.924357 5.319562 4.884425 7.413899 7.349118 6.626137 7.004784 6.149381 0.000000 5.542197 6.063972 8.203290 7.999589 5.229941 2.683051 3.445017 3.397035 5.791830 7.067838 4.682297 6.846586 7.955038 3.970879 2.187188 1.089816 2.154472 5.855238 7.440939 4.542901 6.944866 8.071810 8.914018 6.164907 8.430168 7.176867 4.250771 0.000000 5.982200 6.823764 8.267548 8.072186 4.439159 4.567887 3.867577 2.112607 6.218819 7.419865 5.347556 6.990123 8.196248 3.421545 3.472784 2.166507 1.092831 5.862608 8.112853 5.721364 6.683457 8.640619 9.004175 7.249305 8.589079 7.355291 2.410581 2.535159 0.000000 0.7121476 0.3171474 0.2893914 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7296 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.62D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.492526442311 -909.153762330123 0.338764112188 -909.769046763652 -0.615284433529 -909.863297400458 -0.094250636806 -909.885680255951 -0.022382855493 -909.890560868531 -0.004880612580 -909.890803313791 -0.000242445260 -909.890837869772 -0.000034555981 -909.890843073746 -0.000005203974 -909.890991615623 -0.000148541877 -909.890991010983 0.000000604639 -909.890992070283 -0.000001059299 -909.890992176818 -0.000000106535 -909.890992233941 -0.000000057123 -909.890992235974 -0.000000002034 -909.890992236119 -0.000000000145 -909.890992236150 -0.000000000030 -909.890992236138 0.000000000011 -909.890992236 18 9.066733071009e+02 -4.773591617715e+03 1.637044002969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38235508e+00 4.82239880e-02 -5.17401473e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001825206 0.009673636 0.018173420 0.003773836 -0.034444200 -0.003735993 -0.011595464 0.006382931 -0.021639890 -0.002685784 0.026867817 0.006642308 -0.055724103 0.006588890 -0.038208145 0.004029719 -0.046256978 0.062702316 0.015352679 0.004958494 -0.005719895 0.007032156 -0.006995841 0.014810926 0.003049888 0.007187149 -0.000962509 0.010608695 0.014951955 -0.002122689 0.010273004 0.003092131 0.000409926 -0.012113376 -0.004151391 0.000669817 -0.008158111 -0.001814025 -0.013154214 0.049059239 -0.002678765 0.027391744 -0.009377429 0.036662613 -0.054461272 0.008332535 -0.010154248 0.018594689 -0.004542384 0.011915557 -0.018191004 -0.006257161 0.006239932 0.009919539 0.003874115 -0.001539325 0.008757389 0.006733936 0.004597431 -0.015876904 -0.009746177 -0.008322153 0.001743535 0.001202449 -0.008932058 -0.002056127 0.004269668 -0.005120502 0.000507518 -0.002724695 -0.000743402 0.005845139 -0.001063692 -0.004665210 -0.003502179 0.004149586 0.000425555 0.002486738 -0.004031915 -0.003510863 0.001847110 0.000680152 0.001711970 -0.001692655 -0.002576159 -0.001927101 0.000821361 0.062702316 0.016918072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.915583233118 -909.915608538147 -0.000025305028 -909.915607198150 0.000001339996 -909.915608863335 -0.000001665184 -909.915608931506 -0.000000068171 -909.915608946535 -0.000000015029 -909.915608948231 -0.000000001696 -909.915608948339 -0.000000000108 -909.915608948356 -0.000000000017 -909.915608948342 0.000000000015 -909.915608948 10 9.059858528606e+02 -4.742178851840e+03 1.621559042389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.785731 -18.783624 -18.775089 -18.769957 -18.763627 -18.749780 -14.087913 -14.077243 -10.067877 -10.034013 -10.006491 -9.999172 -9.971912 -9.970319 -9.954100 -9.941335 -9.940048 -1.010332 -0.975843 -0.968743 -0.950095 -0.942056 -0.917348 -0.916751 -0.871404 -0.747933 -0.718620 -0.707741 -0.652463 -0.627608 -0.604557 -0.575761 -0.556286 -0.538000 -0.524631 -0.502549 -0.481964 -0.461210 -0.455677 -0.438276 -0.437144 -0.428027 -0.415776 -0.408591 -0.397621 -0.383830 -0.378355 -0.374451 -0.370361 -0.358457 -0.348067 -0.339593 -0.326873 -0.301322 -0.294652 -0.272161 -0.263752 -0.258763 -0.250740 -0.239690 -0.236918 -0.226461 -0.223956 -0.210053 -0.099185 -0.056682 0.001566 0.017292 0.031832 0.035277 0.049896 0.064478 0.070870 0.076865 0.095818 0.097790 0.114991 0.116813 0.125687 0.132124 0.139248 0.147469 0.150718 0.161251 0.164171 0.175940 0.182956 0.188811 0.202351 0.210048 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29.117201 29.118921 22.044210 22.044402 15.958887 15.957645 15.959043 15.956462 15.957686 15.957970 15.957113 15.958471 15.953898 2.231208 2.470010 2.395200 2.544387 2.605336 2.442397 2.334259 2.233136 1.778829 1.880762 1.749147 1.684421 1.824857 1.773908 1.696871 1.447792 1.581051 1.548377 1.548302 1.408506 1.582121 1.472782 1.683988 1.430916 1.663286 1.567148 1.669144 1.892591 1.768962 1.474949 2.028568 1.794236 1.645941 1.520656 1.569946 2.146321 2.235133 2.199141 2.153171 2.210963 2.343592 2.236685 2.350687 1.842270 2.297186 2.367799 2.253935 1.869967 2.221052 1.947798 1.363802 1.581760 2.066110 1.884221 1.679054 1.777908 1.791906 1.822956 2.019970 1.888630 2.234642 1.724525 1.623565 1.692478 1.626244 1.618852 1.938881 1.845440 1.693242 1.562092 2.043650 1.859996 1.398418 1.665469 2.398173 1.975674 1.873560 1.707472 1.984852 1.824590 1.599130 1.761699 1.544036 1.545472 2.006666 2.050797 2.262322 1.718993 2.007956 2.078784 1.895197 2.156247 2.267996 2.230710 1.771042 1.668082 2.246946 2.218975 2.387225 2.776061 2.079216 1.925402 1.897717 3.297028 2.096454 2.185228 2.354467 2.253935 2.141646 2.496611 2.389844 2.411623 2.349639 2.540655 2.690516 2.507093 2.644273 2.668899 2.759540 2.729052 2.692365 2.716450 2.612787 2.913421 2.935453 2.812679 3.023626 2.825298 2.868081 2.998194 2.893274 2.756869 2.854943 3.009989 2.806262 2.772590 2.932025 2.635317 2.817568 2.829438 2.913998 2.698040 2.729955 2.873860 2.772431 2.963242 2.900642 2.777231 2.962848 2.987698 3.285439 3.555616 3.666636 3.718337 4.870925 4.745256 5.163652 4.862482 5.143416 5.325120 57.402137 57.398579 57.414982 57.397672 57.411966 57.400122 57.386774 57.390064 57.377846 80.074897 80.074740 105.850852 105.851177 105.845927 105.844320 105.842033 105.841764 9.059858528606D+02 PT2355.100S 2018-04-13T19:38:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.258704 -0.420713 -0.420200 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0.22111 0.22931 0.23873 0.24605 0.24669 0.26660 0.27622 0.28847 0.29552 0.30388 0.30869 0.31417 0.32494 0.33022 0.34095 0.34348 0.35986 0.36727 0.37624 0.38490 0.39646 0.40082 0.41514 0.42652 0.43120 0.43609 0.46548 0.47017 0.48570 0.48988 0.49818 0.52126 0.54806 0.57308 0.57620 0.59167 0.62343 0.63621 0.64775 0.65290 0.68403 0.69196 0.71235 0.74525 0.76324 0.77309 0.77984 0.78424 0.78950 0.80390 0.82081 0.83288 0.85081 0.85992 0.87914 0.88376 0.90159 0.91142 0.91967 0.93255 0.95567 0.95860 0.97181 1.00840 1.01657 1.05140 1.06320 1.07764 1.09616 1.11843 1.12852 1.14483 1.16797 1.18217 1.21588 1.23849 1.30640 1.32706 1.37664 1.41440 1.53076 1.65470 1.66034 1.68318 1.71459 1.77682 1.82443 22.28051 22.37174 22.42687 22.48210 22.52271 22.56522 22.61188 22.64039 22.65205 31.41425 31.48044 41.48611 41.49666 41.51704 41.53683 41.54776 41.57214 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 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 -18.78573 -18.78362 -18.77509 -18.76996 -18.76363 -18.74978 -14.08791 -14.07724 -10.06788 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0.48547 0.16052 0.50605 0.23218 0.51170 0.22924 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.284307 -0.421207 -0.428979 -0.438889 -0.256786 -0.251981 -0.226632 -0.368441 -0.234579 -0.133621 -0.074460 -0.044048 -0.345230 0.247534 0.269898 -0.275251 -0.148065 0.324374 0.201681 0.260045 0.287323 0.182240 0.236409 0.338640 0.356217 0.353266 0.354014 0.261773 0.259063 0.00000 1.84568658e+00 -1.62265252e-01 -4.93284284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6913 -0.4124 -1.2538 4.8734 -89.1634 -98.8712 -105.0420 27.1058 -9.1947 -3.6748 8.5288 -1.1790 -7.3498 27.1058 -9.1947 -3.6748 150.7931 -6.9079 -14.5430 27.2652 -0.3230 -26.6923 14.3373 8.8660 -7.7452 -0.3188 -3171.4902 -1065.8010 -762.0139 210.6407 -37.1455 84.5706 -92.0682 -71.8522 4.8084 -758.2967 -707.6104 -286.7257 -77.4168 -12.6830 49.3068 0 -909.9156089 4.021E-9 5.701E-5 6.34095,-0.8765459,-5.464404,20.1525178,-6.8360607,-2.7321443 C01 [X(C9H12N2O6)] 1.8456866 -0.1622653 -0.4932843 @ 0.000012492 -0.000091137 -0.000022645 -0.000017650 -0.000114475 0.000010422 -0.000032197 -0.000033311 -0.000029627 0.000055728 -0.000016433 -0.000048629 -0.000008897 0.000027785 -0.000084803 -0.000039845 0.000070308 0.000050561 0.000060058 -0.000004055 -0.000040105 -0.000037909 -0.000031091 -0.000092948 -0.000053615 0.000091951 -0.000047770 0.000064439 -0.000069950 0.000007940 -0.000127902 0.000001204 0.000017068 0.000004303 0.000065706 0.000055981 -0.000006627 -0.000023594 -0.000016183 0.000060831 0.000144118 0.000267744 0.000052004 -0.000117778 -0.000182730 -0.000060609 0.000046979 0.000041977 0.000051345 -0.000008038 0.000020693 -0.000000123 -0.000050967 0.000033760 0.000006484 0.000027197 0.000004474 0.000018389 0.000039822 0.000010105 -0.000010107 -0.000002347 0.000007908 0.000027582 -0.000004171 -0.000015886 0.000000190 -0.000001933 0.000014307 0.000016084 0.000014576 -0.000006035 0.000024857 0.000018047 0.000012148 -0.000055060 0.000002149 0.000023473 -0.000004508 0.000003182 0.000000552 0.000005594 0.000015241 0.000006447 -0.000005333 0.000001017 0.000001800 232.10609999999986 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289160 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16043.inp" -scrdir="/scratch/" chk=000289160-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000085 0.023050 0.007464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.743045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.7183458752 194 456 194 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.10609999999986 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669017 0.000000 3.665159 3.231788 0.000000 2.859643 6.095000 4.551603 0.000000 3.005576 4.237214 4.142401 4.735861 0.000000 3.779241 4.070997 6.390662 6.458782 4.726498 0.000000 2.433733 3.396421 4.812910 5.121190 2.364016 2.362976 0.000000 4.265971 5.305534 6.255887 6.319100 2.326647 4.094419 2.375034 0.000000 2.430449 1.459612 2.517798 4.810882 3.002088 3.954400 2.570096 4.441097 0.000000 2.380259 2.528232 1.453573 3.870183 3.646396 5.084193 3.709737 5.508418 1.549566 0.000000 1.471747 2.537719 3.728686 4.311832 2.836828 2.777914 1.481884 3.738908 1.556387 2.430290 0.000000 1.507055 3.738120 2.450200 2.468566 3.147283 5.107124 3.493355 5.045217 2.411721 1.535549 2.423225 0.000000 2.424881 4.961691 3.263867 1.464400 4.504090 6.101662 4.783856 6.324255 3.795146 2.597235 3.664484 1.525230 0.000000 3.000022 4.145934 4.892335 5.208767 1.260174 3.670789 1.410388 1.412224 3.110908 4.099568 2.481633 3.679528 5.028280 0.000000 3.488231 4.105031 6.101055 6.162829 3.705830 1.263617 1.457283 2.831747 3.689159 4.904640 2.504753 4.762152 5.911152 2.541868 0.000000 4.654584 5.322580 7.233353 7.126559 4.140132 2.414295 2.457833 2.399451 4.889898 6.147037 3.808716 5.885548 7.055572 2.881125 1.459335 0.000000 4.942161 5.800585 7.275414 7.172734 3.607590 3.635410 2.777580 1.386402 5.167722 6.369841 4.257689 5.978369 7.205681 2.471151 2.461590 1.371423 0.000000 3.016862 2.037715 2.609975 5.220593 2.388530 4.469943 2.677815 3.983732 1.099854 2.167797 2.214964 2.824045 4.316876 2.726719 3.926323 4.879923 4.886641 0.000000 2.763070 2.674350 2.126398 4.100797 4.642534 5.167297 4.273341 6.319958 2.181194 1.116552 2.829556 2.186075 2.728199 4.927345 5.256361 6.617056 7.033582 3.063273 0.000000 2.097726 2.637248 4.408076 4.835412 3.895743 2.155264 2.051183 4.423744 2.214228 3.022362 1.105720 3.189037 4.170184 3.345420 2.418213 3.869073 4.639310 3.071946 3.026937 0.000000 2.135575 4.209450 2.603833 2.738601 2.497193 5.577037 3.594694 4.634745 2.787658 2.181058 2.908830 1.104476 2.190498 3.342324 4.991860 5.912174 5.749137 2.762995 3.097140 3.877822 0.000000 2.671643 4.909039 3.652173 2.133575 5.235599 5.956944 5.053087 6.880272 3.974657 2.794538 3.774102 2.165676 1.112049 5.572444 6.000334 7.262346 7.610394 4.722909 2.467948 3.986601 3.101010 0.000000 3.398144 5.435993 3.083788 2.060575 5.014262 7.083276 5.634023 7.041373 4.325287 2.923850 4.512398 2.163174 1.102419 5.731839 6.850637 7.974900 8.032037 4.716553 3.091599 5.084050 2.524997 1.806028 0.000000 3.731779 0.992358 3.701814 6.128869 4.906494 3.867666 3.708386 5.850017 2.026026 2.793534 2.679202 3.960066 4.980497 4.696145 4.196114 5.529582 6.202038 2.878761 2.544653 2.386563 4.641934 4.708790 5.532171 0.000000 4.337190 2.928272 0.991273 5.492698 4.670162 6.575154 5.165547 6.648852 2.675520 2.004697 4.106523 3.304392 4.158439 5.325002 6.360188 7.502040 7.601477 2.737407 2.432433 4.667849 3.501666 4.396242 3.994519 3.437778 0.000000 2.400926 5.943542 4.929568 0.992143 4.461232 5.720908 4.529443 5.739163 4.665869 4.007888 3.863864 2.573515 1.998208 4.714896 5.434187 6.354396 6.465525 5.118766 4.234253 4.310966 2.904517 2.441271 2.873943 5.934976 5.825092 0.000000 4.907250 5.992880 6.583179 6.649365 2.486442 5.115382 3.279991 1.021961 5.060901 6.016378 4.529443 5.483216 6.735298 2.056511 3.853246 3.330306 2.110171 4.441680 6.924357 5.319562 4.884425 7.413899 7.349119 6.626137 7.004784 6.149381 0.000000 5.542197 6.063971 8.203290 7.999589 5.229941 2.683051 3.445017 3.397034 5.791830 7.067837 4.682297 6.846585 7.955037 3.970879 2.187188 1.089816 2.154472 5.855237 7.440938 4.542900 6.944865 8.071810 8.914018 6.164908 8.430167 7.176867 4.250771 0.000000 5.982200 6.823763 8.267548 8.072186 4.439159 4.567886 3.867576 2.112606 6.218819 7.419864 5.347556 6.990122 8.196247 3.421544 3.472784 2.166507 1.092830 5.862607 8.112852 5.721363 6.683456 8.640619 9.004175 7.249305 8.589078 7.355291 2.410581 2.535158 0.000000 C9H12N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:16,17,13,12,15,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s6s7;s15;s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s4;s8;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7121476 0.3171474 0.2893914 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= 8001 NPrTT= 41434 LenC2= 7296 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.62D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.520662306147 -909.583771301350 -0.063108995203 -909.736283137197 -0.152511835848 -908.642876213011 1.093406924186 -909.825290501007 -1.182414287996 -909.899060950957 -0.073770449950 -909.914497091117 -0.015436140160 -909.915490218495 -0.000993127378 -909.915577219532 -0.000087001037 -909.915582964018 -0.000005744487 -909.915619377937 -0.000036413919 -909.915619247829 0.000000130108 -909.915619653076 -0.000000405246 -909.915619793837 -0.000000140761 -909.915619841655 -0.000000047819 -909.915619842658 -0.000000001003 -909.915619842787 -0.000000000129 -909.915619842796 -0.000000000009 -909.915619842803 -0.000000000007 -909.915619843 19 9.059858352250e+02 -4.742178676311e+03 1.621558875368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 1.88D+02 6.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 6.49D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 2.75D-01 5.38D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 1.61D-04 1.30D-03. 68 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 3.37D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 2.89D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 7.42D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.148 -4.029 107.407 -7.879 -18.073 118.259 239.034 -1.111 191.016 -29.337 -72.895 268.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.200S 2018-04-13T19:46:27.000+02:00 -18.78573 -18.78365 -18.77509 -18.76995 -18.76363 -18.74978 -14.08791 -14.07724 -10.06787 -10.03402 -10.00650 -9.99917 -9.97191 -9.97031 -9.95411 -9.94134 -9.94005 -1.01033 -0.97585 -0.96875 -0.95010 -0.94205 -0.91735 -0.91675 -0.87141 -0.74794 -0.71862 -0.70774 -0.65246 -0.62761 -0.60456 -0.57576 -0.55629 -0.53800 -0.52463 -0.50255 -0.48196 -0.46121 -0.45568 -0.43828 -0.43715 -0.42803 -0.41578 -0.40859 -0.39762 -0.38383 -0.37835 -0.37446 -0.37036 -0.35846 -0.34807 -0.33959 -0.32688 -0.30132 -0.29465 -0.27216 -0.26375 -0.25876 -0.25074 -0.23970 -0.23692 -0.22646 -0.22397 -0.21006 -0.09919 -0.05668 0.00157 0.01730 0.03184 0.03528 0.04990 0.06449 0.07087 0.07687 0.09582 0.09779 0.11498 0.11681 0.12568 0.13212 0.13925 0.14747 0.15072 0.16124 0.16416 0.17593 0.18294 0.18881 0.20234 0.21007 0.22109 0.22930 0.23874 0.24606 0.24671 0.26663 0.27626 0.28845 0.29550 0.30383 0.30866 0.31417 0.32493 0.33022 0.34098 0.34348 0.35986 0.36727 0.37625 0.38487 0.39646 0.40082 0.41512 0.42654 0.43119 0.43608 0.46548 0.47016 0.48571 0.48987 0.49819 0.52125 0.54807 0.57312 0.57619 0.59164 0.62344 0.63619 0.64774 0.65290 0.68404 0.69193 0.71237 0.74524 0.76321 0.77310 0.77984 0.78422 0.78949 0.80387 0.82080 0.83287 0.85077 0.85991 0.87914 0.88376 0.90158 0.91143 0.91966 0.93252 0.95567 0.95857 0.97178 1.00838 1.01655 1.05139 1.06318 1.07764 1.09614 1.11842 1.12851 1.14481 1.16794 1.18218 1.21586 1.23849 1.30641 1.32706 1.37665 1.41440 1.53076 1.65470 1.66034 1.68317 1.71459 1.77683 1.82444 22.28051 22.37174 22.42687 22.48210 22.52271 22.56522 22.61188 22.64040 22.65205 31.41425 31.48044 41.48611 41.49666 41.51704 41.53682 41.54776 41.57212 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.284315 -0.421251 -0.428943 -0.438861 -0.256823 -0.251913 -0.226631 -0.368453 -0.234448 -0.133827 -0.074308 -0.044058 -0.345294 0.247589 0.269782 -0.275308 -0.148051 0.324335 0.201698 0.260012 0.287366 0.182273 0.236439 0.338634 0.356211 0.353280 0.354014 0.261787 0.259064 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 O O O O N N C C C C C C C C C -0.284315 -0.082617 -0.072732 -0.085581 -0.256823 -0.251913 -0.226631 -0.014439 0.089887 0.067870 0.185704 0.243308 0.073419 0.247589 0.269782 -0.013521 0.111013 0.00000 1.81638263e+00 3.79846470e-01 4.82475215e-01 1.56147695e+02 -4.02881012e+00 1.07407310e+02 -7.87935903e+00 -1.80729287e+01 1.18259242e+02 -5.4511 -0.0004 0.0006 0.0008 2.9857 7.3045 44.1536 55.0313 57.3471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1175 55.0282 57.3432 85.8385 92.6625 145.9321 161.9253 173.1032 187.6540 212.2527 243.4873 287.2926 309.7626 314.8013 359.0707 364.9939 398.5949 432.5290 443.1434 446.9461 503.0345 522.9521 529.0607 542.1026 557.5535 580.7120 633.7525 645.7365 703.9296 725.7585 744.6469 803.3443 807.4930 853.7323 926.2458 949.3832 956.3423 980.4471 1001.3250 1012.3346 1039.9345 1046.8008 1057.5079 1061.9614 1084.2412 1096.4494 1120.5400 1163.9690 1181.7694 1189.2006 1223.8002 1227.9022 1256.2041 1272.9017 1289.5731 1311.7231 1324.2913 1339.1447 1353.4391 1369.3291 1374.9923 1382.1320 1400.7304 1409.4844 1449.4629 1457.1678 1593.7248 1645.0555 1667.1665 2913.4911 2952.3747 3026.9598 3054.2424 3087.4194 3104.9869 3179.0990 3220.3550 3536.8130 3548.9411 3556.8895 3557.7372 7.2567 6.2737 6.4764 6.1507 5.8872 5.6536 3.1948 5.6978 8.1817 4.1955 6.0899 2.4978 1.9243 3.2905 4.4129 1.1803 4.9367 3.6267 1.7465 2.2820 4.6179 8.0450 5.4157 6.1597 5.4957 3.7014 1.7000 3.7353 2.0978 6.8927 6.3955 2.0370 2.3886 6.1241 4.6630 1.2909 8.0499 3.5172 2.8159 4.5895 4.0899 2.6015 3.4551 2.4371 3.7254 3.9334 2.1677 2.3130 1.3346 1.3158 1.3610 1.3462 1.2140 1.2740 1.2953 1.2613 2.2281 1.3416 1.3955 1.5175 1.2209 1.2971 1.5781 1.6751 2.5825 1.0858 6.5443 7.8265 6.0401 1.0824 1.0691 1.0850 1.0851 1.0947 1.0865 1.0921 1.0982 1.0659 1.0657 1.0662 1.0785 0.0083 0.0112 0.0125 0.0267 0.0298 0.0709 0.0494 0.1006 0.1698 0.1114 0.2127 0.1215 0.1088 0.1921 0.3352 0.0926 0.4621 0.3998 0.2021 0.2686 0.6885 1.2963 0.8931 1.0665 1.0066 0.7354 0.4023 0.9177 0.6125 2.1391 2.0894 0.7746 0.9176 2.6299 2.3570 0.6855 4.3378 1.9920 1.6635 2.7712 2.6060 1.6796 2.2766 1.6193 2.5803 2.7861 1.6036 1.8463 1.0982 1.0964 1.2009 1.1959 1.1288 1.2162 1.2692 1.2786 2.3023 1.4176 1.5062 1.6765 1.3600 1.4599 1.8243 1.9607 3.1968 1.3583 9.7936 12.4790 9.8913 5.4134 5.4905 5.8574 5.9636 6.1479 6.1716 6.5032 6.7104 7.8560 7.9083 7.9475 8.0432 3.0702 6.6660 2.4392 0.0339 8.4728 0.2635 0.9455 0.4152 0.5546 5.6092 17.8271 15.8573 16.1795 17.4700 15.8381 255.8889 2.0291 33.7335 90.3702 90.8256 4.4372 8.5238 8.9541 24.4561 11.2294 7.8657 32.5241 27.6344 60.2758 5.9644 19.8625 22.1600 74.5908 26.0775 69.5024 0.2016 247.2951 8.9818 68.9516 7.7345 23.6337 44.9744 10.7063 10.7175 107.8874 22.3678 9.7521 58.0888 1.4720 49.1164 25.8046 22.0683 14.6574 12.7120 32.6399 21.8091 165.1331 34.9968 13.9988 7.0870 10.4745 26.4663 54.8291 12.5502 38.0534 5.4671 186.3301 466.4305 200.8720 46.6968 70.3829 16.6350 6.8089 18.7704 1.4851 4.6914 1.8553 9.0037 9.6899 11.9091 93.4424 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.07 0.03 0.11 -0.04 0.00 -0.06 0.15 -0.19 -0.12 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