Gaussian 09 GINC-KIMIK2062 CBGUSER 000129674 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1285999999999 0 1 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3339.inp" -scrdir="/scratch/" chk=000129674.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129674 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 16 10 25 12 27 9 11 14 13 14 11 16 15 16 15 28 29 9 10 17 18 19 20 12 21 13 22 23 15 24 26 1.4272 0.9725 1.4236 0.9724 1.458 1.3568 1.3609 1.3723 1.3167 1.3416 1.3508 1.3548 1.355 1.4055 1.011 1.0109 1.5336 1.5327 1.0973 1.0982 1.0966 1.096 1.5261 1.0958 1.3857 1.0947 1.0942 1.3913 1.0816 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 9 9 11 13 11 15 15 15 28 9 9 9 10 10 17 3 3 3 8 8 19 1 1 1 8 8 12 3 3 5 2 2 2 10 10 22 4 4 11 3 3 4 6 6 7 5 5 6 1 2 3 3 3 4 5 6 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 14 14 14 15 15 15 16 16 16 25 27 11 14 14 14 16 16 28 29 29 10 17 18 17 18 18 8 19 20 19 20 20 8 12 21 12 21 21 5 13 13 10 22 23 22 23 23 11 15 15 4 24 24 7 13 13 6 26 26 107.4127 107.4864 126.3511 125.5243 108.1246 104.8486 110.4564 117.5094 120.3559 119.2282 120.4159 114.0738 109.4268 107.9284 109.2827 109.2711 106.5851 113.8194 106.8926 107.2051 110.2951 111.1034 107.2129 108.8617 108.703 107.2337 111.0811 110.3428 110.5099 128.1008 104.6651 127.2341 108.8713 107.0626 108.8807 111.091 111.8529 108.9433 110.7303 132.3913 116.8784 111.6313 122.9076 125.461 120.2002 119.0878 120.7119 128.8339 115.6555 115.5106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 27 27 27 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 13 13 16 16 11 11 16 16 15 15 28 28 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 1 1 1 8 8 8 21 21 21 3 3 5 5 4 4 11 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 14 14 11 11 16 16 15 15 16 16 15 15 15 15 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 13 13 13 13 15 15 15 15 8 12 21 10 22 23 8 19 20 8 19 20 5 13 5 13 4 24 4 24 11 15 3 24 3 13 6 26 7 13 5 26 6 13 6 13 3 19 20 3 19 20 3 19 20 1 12 21 1 12 21 1 12 21 2 22 23 2 22 23 2 22 23 4 15 4 15 6 7 6 7 -179.0316 -57.904 61.5881 61.0959 -178.7244 -61.0881 -89.9714 148.0022 33.3071 89.9972 -32.0292 -146.7243 0.03 -179.9772 -179.9431 0.0497 179.9714 -0.1204 -0.0552 179.853 -0.0023 179.9799 0.0348 -179.8706 179.9991 0.0079 -0.0017 -179.991 179.9357 -0.0248 0.0108 -179.9999 179.9739 -0.0662 0.0608 -179.9794 -177.1391 -57.0124 61.7329 -54.381 65.7457 -175.509 61.2279 -178.6454 -59.9001 -57.9943 -177.6548 59.4296 179.169 59.5085 -63.4071 62.8943 -56.7662 -179.6818 59.1821 -58.4753 179.5493 178.9371 61.2798 -60.6956 -58.2436 -175.901 62.1236 -0.0299 179.9848 179.9629 -0.0223 -179.9515 0.0883 0.0299 -179.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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= 7503 NPrTT= 38601 LenC2= 6599 LenP2D= 21999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.45D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00259 0.00315 0.00338 0.00949 0.01292 0.01594 0.01620 0.01621 0.02012 0.02195 0.02224 0.02273 0.02316 0.02360 0.02439 0.02740 0.03686 0.03959 0.04271 0.04386 0.04823 0.05269 0.05464 0.05680 0.06078 0.07438 0.08002 0.09403 0.11553 0.11876 0.12889 0.13727 0.15928 0.15988 0.16005 0.16008 0.16035 0.16521 0.17067 0.18793 0.21601 0.22323 0.22374 0.23340 0.23833 0.24814 0.24990 0.25043 0.25643 0.26208 0.29059 0.29598 0.30019 0.33885 0.33954 0.34032 0.34101 0.34194 0.34316 0.34431 0.35454 0.35802 0.37651 0.39348 0.41788 0.41961 0.44939 0.45423 0.45816 0.45825 0.47111 0.50603 0.51247 0.52094 0.52659 0.52935 0.53137 0.54554 0.56418 0.60951 RFO step: Lambda=-1.77271826D-07. 1 2 3 0.00160217 0.00000187 0.00000000 0.00000163 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 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 2.77621 1.88149 2.79747 1.87249 2.78791 2.64497 2.65246 2.65951 2.54554 2.58307 2.58223 2.59853 2.58940 2.58824 1.92298 1.92320 2.91972 2.90080 2.09340 2.08838 2.08971 2.08322 2.91005 2.11301 2.68940 2.08329 2.09529 2.69506 2.05699 2.06777 1.86028 1.91015 2.20607 2.22402 1.85308 1.80941 1.94866 2.06518 2.09173 2.07667 2.11473 1.93934 1.91611 1.89351 1.90815 1.91694 1.88907 1.95744 1.87592 1.91125 1.93299 1.89988 1.88494 1.88169 1.90433 1.90335 1.96631 1.91253 1.89485 2.24203 1.83756 2.20360 1.91278 1.82148 1.94668 1.92092 1.94633 1.91175 1.94148 2.30820 2.03350 1.98324 2.12226 2.17766 2.07556 2.07573 2.13190 2.23970 2.02660 2.01688 -2.78613 -0.64536 1.42175 1.34763 -2.87887 -0.81636 -1.13939 3.01519 0.97172 1.99621 -0.13239 -2.17586 -0.00380 3.14065 -3.14044 0.00401 -3.14044 0.00923 -0.00386 -3.13738 0.00083 -3.13691 0.00187 3.13509 -3.13395 0.00422 -0.00267 3.14025 -3.14157 0.00055 0.00045 3.14072 -3.13567 0.00538 -0.00469 3.13636 -3.04284 -0.94714 1.12268 -0.92987 1.16583 -3.04753 1.13130 -3.05619 -0.98637 -0.93212 -3.03438 1.13732 -3.04977 1.13117 -0.98033 1.16307 -0.93918 -3.05068 0.91645 -1.07714 3.08064 3.00565 1.01207 -1.11334 -1.15597 3.13363 1.00823 -0.00312 3.13529 3.14125 -0.00352 3.13841 -0.00264 0.00082 -3.14022 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00003 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 -0.00006 0.00000 0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00007 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00011 0.00017 -0.00017 0.00005 -0.00010 -0.00006 0.00013 0.00015 -0.00027 0.00000 0.00007 -0.00009 -0.00016 0.00002 0.00006 -0.00023 0.00010 0.00022 0.00003 0.00003 -0.00006 -0.00003 -0.00006 0.00008 0.00000 0.00003 -0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00009 -0.00028 0.00003 0.00078 0.00073 0.00072 -0.00145 -0.00163 -0.00147 -0.00200 -0.00218 -0.00202 -0.00070 -0.00057 -0.00024 -0.00011 0.00088 0.00062 0.00041 0.00016 0.00043 0.00026 -0.00052 -0.00025 -0.00003 -0.00018 0.00026 -0.00025 0.00001 0.00007 -0.00022 0.00029 0.00013 0.00006 0.00004 -0.00003 -0.00028 0.00001 -0.00006 -0.00003 0.00025 0.00019 -0.00010 0.00018 0.00011 0.00098 0.00120 0.00101 0.00066 0.00089 0.00070 0.00077 0.00100 0.00080 -0.00097 -0.00087 -0.00088 -0.00131 -0.00121 -0.00122 -0.00118 -0.00108 -0.00109 -0.00020 -0.00005 -0.00007 0.00007 0.00018 0.00024 -0.00001 0.00006 0.00009 0.00000 0.00008 0.00004 -0.00005 -0.00011 -0.00002 0.00002 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00004 -0.00003 -0.00002 0.00005 -0.00011 0.00006 0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00015 0.00003 -0.00020 0.00016 0.00005 0.00000 -0.00004 0.00002 -0.00004 0.00000 0.00004 0.00004 -0.00023 0.00016 -0.00015 0.00019 0.00000 -0.00029 -0.00003 0.00018 0.00006 0.00007 0.00003 0.00029 -0.00007 -0.00018 0.00001 -0.00021 0.00015 -0.00005 0.00000 0.00005 0.00013 -0.00006 -0.00010 -0.00008 0.00008 0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00129 0.00144 0.00148 -0.00197 -0.00202 -0.00208 0.00017 0.00030 0.00018 0.00111 0.00123 0.00112 0.00090 0.00043 0.00012 -0.00034 -0.00013 -0.00096 0.00065 -0.00017 0.00041 0.00025 -0.00065 0.00020 -0.00064 -0.00008 0.00074 -0.00132 0.00067 0.00034 -0.00090 0.00115 -0.00045 -0.00011 -0.00020 0.00014 -0.00056 -0.00075 -0.00064 -0.00087 -0.00107 -0.00095 -0.00092 -0.00111 -0.00099 -0.00098 -0.00110 -0.00115 -0.00062 -0.00074 -0.00079 -0.00064 -0.00076 -0.00081 -0.00065 -0.00061 -0.00064 -0.00032 -0.00028 -0.00031 -0.00048 -0.00044 -0.00047 -0.00003 0.00010 -0.00049 -0.00036 0.00037 0.00003 0.00021 -0.00013 0.00003 0.00001 0.00006 -0.00001 -0.00005 -0.00009 -0.00008 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00013 0.00006 0.00001 -0.00002 -0.00001 0.00008 -0.00012 0.00004 -0.00001 -0.00003 -0.00006 0.00000 0.00001 -0.00016 -0.00004 -0.00020 0.00016 0.00004 0.00005 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00015 -0.00006 -0.00001 -0.00010 0.00008 -0.00006 -0.00016 0.00012 -0.00010 0.00006 0.00013 -0.00006 0.00013 -0.00005 -0.00012 -0.00022 -0.00011 0.00037 -0.00002 0.00003 -0.00001 0.00009 -0.00012 -0.00003 -0.00008 0.00011 0.00001 -0.00009 0.00009 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00138 0.00116 0.00151 -0.00118 -0.00130 -0.00136 -0.00128 -0.00133 -0.00128 -0.00089 -0.00095 -0.00090 0.00020 -0.00014 -0.00012 -0.00046 0.00074 -0.00033 0.00106 -0.00001 0.00084 0.00051 -0.00116 -0.00005 -0.00066 -0.00026 0.00100 -0.00157 0.00068 0.00041 -0.00112 0.00144 -0.00032 -0.00004 -0.00016 0.00012 -0.00083 -0.00075 -0.00070 -0.00091 -0.00082 -0.00077 -0.00102 -0.00093 -0.00088 -0.00001 0.00010 -0.00014 0.00004 0.00015 -0.00009 0.00013 0.00024 -0.00001 -0.00162 -0.00148 -0.00152 -0.00163 -0.00149 -0.00153 -0.00166 -0.00152 -0.00156 -0.00023 0.00004 -0.00056 -0.00029 0.00055 0.00027 0.00021 -0.00007 2.77624 1.88150 2.79753 1.87247 2.78786 2.64488 2.65238 2.65950 2.54555 2.58304 2.58228 2.59853 2.58939 2.58827 1.92298 1.92319 2.91972 2.90067 2.09346 2.08839 2.08969 2.08321 2.91013 2.11289 2.68944 2.08327 2.09526 2.69500 2.05699 2.06778 1.86012 1.91010 2.20588 2.22418 1.85312 1.80946 1.94868 2.06519 2.09170 2.07668 2.11476 1.93949 1.91605 1.89350 1.90805 1.91702 1.88900 1.95728 1.87605 1.91115 1.93305 1.90001 1.88488 1.88182 1.90428 1.90323 1.96609 1.91242 1.89522 2.24200 1.83759 2.20359 1.91287 1.82135 1.94666 1.92084 1.94643 1.91176 1.94140 2.30829 2.03350 1.98320 2.12231 2.17766 2.07554 2.07574 2.13191 2.23966 2.02660 2.01693 -2.78475 -0.64419 1.42326 1.34645 -2.88016 -0.81772 -1.14067 3.01385 0.97044 1.99532 -0.13334 -2.17676 -0.00361 3.14051 -3.14056 0.00355 -3.13969 0.00890 -0.00280 -3.13739 0.00167 -3.13641 0.00071 3.13504 -3.13462 0.00396 -0.00167 3.13868 -3.14090 0.00096 -0.00067 -3.14102 -3.13598 0.00534 -0.00485 3.13647 -3.04368 -0.94789 1.12198 -0.93078 1.16501 -3.04830 1.13028 -3.05712 -0.98725 -0.93213 -3.03428 1.13717 -3.04972 1.13132 -0.98042 1.16320 -0.93895 -3.05068 0.91482 -1.07862 3.07912 3.00402 1.01057 -1.11487 -1.15763 3.13211 1.00667 -0.00335 3.13534 3.14069 -0.00381 3.13896 -0.00237 0.00103 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000017 0.006409 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.047449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 16 10 25 12 27 9 11 14 13 14 11 16 15 16 15 28 29 9 10 17 18 19 20 12 21 13 22 23 15 24 26 1.4691 0.9956 1.4804 0.9909 1.4753 1.3997 1.4036 1.4074 1.347 1.3669 1.3665 1.3751 1.3703 1.3696 1.0176 1.0177 1.5451 1.535 1.1078 1.1051 1.1058 1.1024 1.5399 1.1182 1.4232 1.1024 1.1088 1.4262 1.0885 1.0942 -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 = -0.0001|-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 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 10 12 9 9 11 13 11 15 15 15 28 9 9 9 10 10 17 3 3 3 8 8 19 1 1 1 8 8 12 3 3 5 2 2 2 10 10 22 4 4 11 3 3 4 6 6 7 5 5 6 1 2 3 3 3 4 5 6 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 14 14 14 15 15 15 16 16 16 25 27 11 14 14 14 16 16 28 29 29 10 17 18 17 18 18 8 19 20 19 20 20 8 12 21 12 21 21 5 13 13 10 22 23 22 23 23 11 15 15 4 24 24 7 13 13 6 26 26 106.5862 109.4433 126.3986 127.427 106.1737 103.6716 111.6501 118.3259 119.8475 118.9846 121.1651 111.1158 109.7853 108.4903 109.3292 109.8326 108.2355 112.1533 107.4825 109.5067 110.752 108.8548 107.999 107.8131 109.1099 109.0541 112.6614 109.5801 108.5667 128.4586 105.2843 126.2568 109.594 104.3628 111.5366 110.0606 111.5163 109.5351 111.2387 132.25 116.5109 113.6311 121.5965 124.7706 118.9206 118.9303 122.1492 128.3256 116.1155 115.5589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 27 27 27 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 13 13 16 16 11 11 16 16 15 15 28 28 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 1 1 1 8 8 8 21 21 21 3 3 5 5 4 4 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 10 10 10 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 14 14 11 11 16 16 15 15 16 16 15 15 15 15 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 13 13 13 13 15 15 15 8 12 21 10 22 23 8 19 20 8 19 20 5 13 5 13 4 24 4 24 11 15 3 24 3 13 6 26 7 13 5 26 6 13 6 13 3 19 20 3 19 20 3 19 20 1 12 21 1 12 21 1 12 21 2 22 23 2 22 23 2 22 23 4 15 4 15 6 7 6 -159.6335 -36.9761 81.46 77.2137 -164.9469 -46.7738 -65.2824 172.7576 55.6754 114.3743 -7.5857 -124.6678 -0.218 179.9458 -179.9342 0.2296 -179.9338 0.529 -0.2214 -179.7587 0.0477 -179.732 0.1074 179.6275 -179.5623 0.2418 -0.1531 179.9231 -179.9989 0.0314 0.026 -180.0499 -179.6605 0.3082 -0.2687 179.7 -174.3421 -54.2672 64.3248 -53.2776 66.7972 -174.6107 64.8185 -175.1066 -56.5146 -53.4067 -173.8569 65.1635 -174.7387 64.811 -56.1685 66.639 -53.8112 -174.7908 52.5085 -61.7154 176.5078 172.2111 57.9872 -63.7895 -66.2323 179.5438 57.7671 -0.1786 179.6391 179.9804 -0.2018 179.8177 -0.151 0.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1285999999999 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783941 0.000000 4.306237 6.233008 0.000000 6.493200 8.170213 2.215163 0.000000 4.810631 7.066019 2.426289 3.567841 0.000000 7.226377 9.323942 4.009397 3.698693 2.440538 0.000000 8.623836 10.488258 4.599082 3.040574 4.237257 2.393054 0.000000 2.408379 3.762032 2.506736 4.448384 3.743375 5.846073 6.784168 0.000000 2.939855 4.971648 1.457961 3.614629 3.051056 5.147553 6.026558 1.533638 0.000000 1.427165 2.400221 3.874936 5.894448 4.943567 7.212148 8.282650 1.532701 2.572723 0.000000 4.974752 7.054622 1.356766 2.269288 1.341560 2.676956 3.668619 3.385879 2.512259 4.776066 0.000000 2.400558 1.423588 5.028758 6.882910 5.907252 8.064567 9.144836 2.522085 3.911772 1.526122 5.815829 0.000000 6.269496 8.182401 2.170954 1.372290 2.443307 2.367292 2.430769 4.437158 3.596995 5.908174 1.385732 6.884035 0.000000 5.405411 7.029032 1.360879 1.316748 3.509894 4.436807 4.278019 3.379469 2.506666 4.734857 2.200358 5.804493 2.131462 0.000000 7.305310 9.276120 3.475919 2.528515 2.831768 1.354822 1.405505 5.602758 4.832065 7.066239 2.366283 7.964819 1.391316 3.507436 0.000000 6.090289 8.293335 3.531494 4.006132 1.350834 1.354981 3.614304 5.013682 4.368064 6.246618 2.211620 7.111233 2.657104 4.351406 2.316757 0.000000 3.353634 4.062246 2.725688 4.234548 4.337083 6.146138 6.735060 1.097307 2.162310 2.159641 3.714561 2.752611 4.485673 3.172399 5.703523 5.512473 0.000000 2.678821 4.037311 2.753772 4.604241 3.263997 5.334699 6.517014 1.098228 2.143616 2.160175 3.200163 2.730917 4.309378 3.773251 5.283145 4.428976 1.760156 0.000000 3.277718 5.128785 2.063308 3.886769 3.996169 5.955603 6.572919 2.172819 1.096567 2.810047 3.301553 4.234047 4.175630 2.635987 5.490831 5.277293 2.539271 3.061061 0.000000 2.659288 5.151493 2.066935 4.235370 2.751424 5.054187 6.284039 2.182591 1.096013 2.858097 2.658414 4.245645 3.927399 3.298725 4.989936 4.081674 3.079780 2.490366 1.764941 0.000000 2.040674 2.651802 4.170713 6.090727 5.610098 7.841786 8.717382 2.172049 2.828550 1.095835 5.266284 2.168364 6.306859 4.829143 7.562690 6.946257 2.521104 3.072699 2.622740 3.216630 0.000000 2.660834 2.034541 5.190251 7.026530 5.640111 7.733067 8.988715 2.791429 4.213930 2.174773 5.742262 1.094655 6.840538 6.081923 7.780298 6.737004 3.131414 2.547200 4.772195 4.424046 3.081563 0.000000 3.364722 2.057166 5.194064 6.801486 6.343865 8.330580 9.159624 2.797964 4.247088 2.183893 6.062972 1.094176 6.967673 5.741647 8.086102 7.513957 2.578068 3.097813 4.481772 4.812029 2.545618 1.781332 0.000000 5.549260 6.901388 2.149729 2.134550 4.498978 5.513649 5.175074 3.540157 2.809502 4.708786 3.232462 5.756014 3.184995 1.081635 4.537069 5.415048 3.130913 4.176989 2.552945 3.741236 4.579338 6.208030 5.568697 0.000000 0.972474 2.371611 5.236318 7.413717 5.757479 8.181395 9.594096 3.249051 3.832579 1.952731 5.941978 2.529519 7.232351 6.285203 8.276214 7.021972 4.081183 3.554015 4.013197 3.552889 2.281552 2.885637 3.538524 6.339928 0.000000 6.374136 8.606510 4.453615 5.089977 2.066513 2.068547 4.459241 5.629164 5.086745 6.717367 3.199326 7.504937 3.741576 5.382387 3.278405 1.084809 6.236141 4.933202 6.034935 4.632691 7.494436 7.017140 8.008322 6.430399 7.251749 0.000000 3.085637 0.972394 6.355792 8.246690 7.464771 9.730549 10.752286 3.976047 5.052387 2.555826 7.318665 1.950398 8.398392 7.034526 9.576393 8.744418 4.173771 4.481902 4.999278 5.308934 2.382765 2.836396 2.299532 6.768370 2.614632 9.135624 0.000000 8.893462 10.640223 4.692377 2.764758 4.830648 3.305241 1.011021 6.913969 6.150162 8.420969 4.016306 9.289871 2.646896 4.078686 2.105673 4.419639 6.730700 6.776176 6.564379 6.547007 8.755160 9.230798 9.207013 4.827417 9.853099 5.342923 10.829029 0.000000 9.389652 11.289188 5.501814 4.048426 4.809414 2.596736 1.010926 7.630074 6.899021 9.119128 4.458916 9.945103 3.336208 5.270103 2.094038 3.940557 7.623241 7.274892 7.495153 7.074007 9.607868 9.714405 9.989643 6.182846 10.361266 4.600966 11.601252 1.754715 0.000000 1.3947177 0.2186067 0.2010858 -13.99600 -13.99100 -9.98766 -9.96516 -9.96481 -9.96480 -9.95307 -9.95226 -9.94740 -9.92643 -9.91310 -0.98351 -0.97643 -0.94539 -0.91098 -0.86102 -0.83281 -0.79544 -0.73604 -0.71135 -0.67875 -0.62338 -0.61052 -0.59586 -0.55986 -0.54278 -0.51523 -0.49971 -0.48795 -0.47074 -0.46344 -0.45740 -0.43993 -0.43171 -0.41174 -0.40847 -0.40447 -0.38526 -0.38014 -0.37464 -0.35697 -0.33927 -0.32417 -0.31799 -0.29919 -0.28429 -0.25514 -0.25134 -0.24927 -0.24094 -0.22738 -0.22290 -0.19879 -0.19660 -0.05684 -0.02857 0.00138 0.01994 0.06500 0.07061 0.07566 0.08338 0.09822 0.10387 0.11499 0.11829 0.12193 0.12805 0.13121 0.13819 0.14892 0.15735 0.16007 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0.04148 0.21951 0.13482 1.17424 0.81424 0.73339 0.64938 0.76348 0.98681 0.91415 0.02785 0.19687 0.12423 1.17440 0.81409 0.74693 0.52203 0.91428 0.80370 0.85375 0.15609 0.01522 0.09137 1.17417 0.81400 0.77002 0.22289 0.89164 0.90497 0.85441 0.08222 -0.01898 0.20058 1.17434 0.81416 0.74612 0.59110 0.73465 0.98009 0.90716 0.05485 0.28583 0.09284 1.17410 0.81394 0.75687 0.31491 0.94038 0.86863 0.88887 0.03260 0.08776 0.22582 1.17430 0.81417 0.77686 0.42598 0.88819 0.89182 0.83623 0.14235 0.12374 0.20723 1.17439 0.81406 0.77708 0.24886 0.87795 0.89901 0.78193 0.09324 0.02221 0.16671 1.17441 0.81421 0.78222 0.46465 0.84087 0.97312 0.76489 0.21315 0.15930 0.21046 0.51590 0.27219 0.51176 0.23773 0.51852 0.27816 0.50906 0.19837 0.52510 0.28090 0.51583 0.23543 0.52152 0.28492 0.51623 0.21471 0.49203 0.15299 0.52088 0.23129 0.49950 0.16276 0.49047 0.17103 0.49205 0.18372 2.4015 -4.6356 0.0451 5.2209 -81.4463 -97.2505 -93.9842 -10.2004 7.5601 -1.2006 9.4473 -6.3568 -3.0905 -10.2004 7.5601 -1.2006 -91.4546 2.8828 4.4894 10.2446 -89.0094 21.6648 -3.3990 0.0463 2.5979 -3.9133 -5022.2207 -794.1901 -310.3958 -177.4390 455.7202 -24.6209 -6.2350 -5.0708 -1.3588 -1086.3848 -973.4291 -191.3113 62.4537 -3.0016 8.8723 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 0 210.1285999999999 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802192 0.000000 4.250464 6.291580 0.000000 6.544143 8.444366 2.302276 0.000000 4.804310 6.746702 2.491442 3.652747 0.000000 7.258024 9.091656 4.104471 3.777321 2.463140 0.000000 8.653777 10.507636 4.690399 3.103483 4.242405 2.363967 0.000000 2.427827 3.843368 2.506541 4.627302 3.394438 5.619834 6.745876 0.000000 2.843792 4.996202 1.475298 3.722083 3.127439 5.249423 6.127614 1.545050 0.000000 1.469105 2.468159 3.854526 6.030923 4.714156 7.057363 8.262543 1.535035 2.540147 0.000000 4.952017 6.955720 1.399659 2.336059 1.366901 2.727511 3.702113 3.211229 2.566356 4.662402 0.000000 2.451721 1.480356 5.064557 7.142945 5.487721 7.753152 9.114690 2.559144 3.921545 1.539930 5.653729 0.000000 6.293218 8.231629 2.243802 1.407354 2.488933 2.412911 2.447179 4.411576 3.684978 5.899466 1.423168 6.887825 0.000000 5.420847 7.336586 1.403622 1.347043 3.580856 4.513935 4.351445 3.616693 2.581409 4.894154 2.241355 6.116146 2.165946 0.000000 7.351664 9.236982 3.577203 2.591068 2.873431 1.375083 1.369638 5.516343 4.944642 7.018508 2.423080 7.865774 1.426165 3.577481 0.000000 6.107520 7.938675 3.621374 4.101030 1.366459 1.370254 3.606564 4.687751 4.462809 6.020676 2.261380 6.661097 2.715476 4.437022 2.357227 0.000000 3.389489 4.218291 2.717087 4.449594 3.839025 5.760879 6.626971 1.107778 2.184736 2.170069 3.442271 2.841257 4.394438 3.503684 5.510467 5.009500 0.000000 2.729583 4.088746 2.785385 4.833945 2.740331 5.021571 6.469533 1.105122 2.165987 2.174560 2.985887 2.760796 4.291191 4.056630 5.170976 3.949805 1.792943 0.000000 3.123787 5.143503 2.092740 3.979223 4.173267 6.145912 6.729854 2.195631 1.105826 2.754952 3.420331 4.232949 4.301294 2.665094 5.664002 5.476257 2.578986 3.091837 0.000000 2.510323 5.084406 2.116107 4.322827 3.091510 5.343274 6.461782 2.168717 1.102392 2.805000 2.859865 4.190399 4.092936 3.303147 5.220966 4.418793 3.085725 2.459854 1.786476 0.000000 2.116860 2.756909 4.149354 6.181523 5.490075 7.750794 8.704006 2.181063 2.827478 1.118159 5.195848 2.172140 6.299861 4.936764 7.537191 6.822381 2.481621 3.097055 2.587381 3.248092 0.000000 2.718890 2.053404 5.203241 7.280003 5.104258 7.332774 8.916906 2.796658 4.193364 2.179765 5.526079 1.102429 6.812389 6.384725 7.630296 6.162559 3.200417 2.542046 4.747101 4.322181 3.092354 0.000000 3.426723 2.150800 5.284247 7.151866 5.855581 7.945667 9.136634 2.867297 4.315228 2.203008 5.891263 1.108780 6.989151 6.172840 7.966477 6.969701 2.703809 3.158031 4.548796 4.818372 2.514617 1.806159 0.000000 5.574795 7.385705 2.180826 2.161432 4.577067 5.597811 5.264147 3.935148 2.880946 4.988465 3.278240 6.269814 3.225984 1.088511 4.613984 5.507307 3.738569 4.609826 2.520402 3.667006 4.784112 6.711895 6.273182 0.000000 0.995642 2.230297 5.236306 7.526506 5.684759 8.145799 9.613299 3.256127 3.822817 1.996160 5.915515 2.430117 7.268617 6.390383 8.300167 6.949276 4.116097 3.497307 4.016655 3.489429 2.493081 2.711235 3.481606 6.496962 0.000000 6.401152 8.113042 4.549318 5.194518 2.093048 2.090137 4.452564 5.239158 5.186561 6.434392 3.257265 6.909128 3.809274 5.478331 3.324661 1.094219 5.644727 4.346629 6.251981 5.009145 7.342586 6.256929 7.283787 6.533232 7.150381 0.000000 3.291703 0.990879 6.601485 8.681194 7.363859 9.688662 10.940461 4.217542 5.286162 2.791213 7.414068 2.037118 8.622004 7.510386 9.713515 8.599677 4.444642 4.670775 5.234315 5.481880 2.673400 2.877941 2.352197 7.418908 2.754915 8.862517 0.000000 8.942137 10.794303 4.789538 2.813452 4.849851 3.287754 1.017599 6.976097 6.263602 8.480986 4.055495 9.405790 2.654945 4.152889 2.073337 4.426177 6.770482 6.853969 6.714234 6.691845 8.799046 9.320849 9.371014 4.920942 9.919002 5.350829 11.144800 0.000000 9.407649 11.231308 5.590472 4.117854 4.798255 2.547133 1.017711 7.540016 6.993168 9.055149 4.487605 9.833019 3.357634 5.347129 2.064591 3.909424 7.443607 7.158886 7.657575 7.264108 9.563161 9.549320 9.863788 6.276926 10.348712 4.563834 11.714213 1.772886 0.000000 1.3034301 0.2214605 0.2013680 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= 179 179 179 180 180 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 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= 7503 NPrTT= 38601 LenC2= 6606 LenP2D= 21934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.50D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -773.720704120819 -773.743219247676 -0.022515126857 -773.940641349853 -0.197422102178 -773.948579836664 -0.007938486811 -773.966927836185 -0.018347999521 -773.969525495128 -0.002597658943 -773.969725538911 -0.000200043783 -773.969744176156 -0.000018637244 -773.969745884118 -0.000001707963 -773.969914196970 -0.000168312852 -773.969914253311 -0.000000056341 -773.969914366563 -0.000000113252 -773.969914444139 -0.000000077576 -773.969914448064 -0.000000003924 -773.969914448457 -0.000000000393 -773.969914448496 -0.000000000039 -773.969914448513 -0.000000000017 -773.969914449 17 7.716397885958e+02 -3.966112249366e+03 1.341405687854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44814788e-01 -1.82378599e+00 1.77482585e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018915618 0.017007406 0.014276218 0.025792682 0.020285671 0.003990957 0.047356089 0.002530668 0.011086060 -0.031863584 -0.031148472 -0.009978730 0.007970250 0.014145205 0.002693136 -0.012252985 0.005581184 -0.003347857 0.022769415 0.017964436 0.006781509 -0.002874157 0.003890093 -0.000144202 0.005106006 0.001886002 0.008841311 -0.016795297 -0.001672703 -0.013760921 0.007550608 0.013732428 0.001490081 -0.014339155 -0.009381941 -0.007372855 -0.012822124 -0.007476368 -0.003840749 0.007184436 -0.023440517 -0.000009325 -0.047883356 -0.016830568 -0.013576365 0.000877502 0.018237713 0.001130080 0.000783246 -0.006341495 -0.003596059 0.000454865 0.005400430 -0.002652637 0.003620549 -0.004827584 0.004270549 0.003725013 0.005010493 0.000310454 0.004343040 -0.016801626 0.001307639 -0.001448320 0.004699630 0.000038074 -0.006364470 -0.008622298 -0.008120678 0.002337967 -0.003608818 0.000998155 0.016780456 0.007737422 0.002499988 -0.000680116 0.007005565 0.000113802 0.010933190 -0.013679010 0.006894724 0.002669778 -0.005759136 0.000598993 -0.004015910 0.004476189 -0.000921350 0.047883356 0.012876004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.989357030231 -773.989962047490 -0.000605017259 -773.989960986325 0.000001061165 -773.989966943187 -0.000005956862 -773.989939048821 0.000027894366 -773.989938176022 0.000000872798 -773.989939396829 -0.000001220807 -773.989939394234 0.000000002595 -773.989939412197 -0.000000017963 -773.989939413374 -0.000000001178 -773.989939413394 -0.000000000020 -773.989939413396 -0.000000000002 -773.989939413 12 7.705293116728e+02 -3.943348283203e+03 1.330917532749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13235 0.85948 0.94240 0.92846 1.09968 1.20617 1.13209 0.33842 0.42469 0.40675 1.13238 0.85948 0.94751 0.91024 1.01085 1.11123 1.30714 0.28862 0.35420 0.52485 1.15922 0.83098 0.83150 0.70253 0.99202 0.98284 1.10593 0.11378 0.05902 0.38182 1.15983 0.83027 0.88752 0.77640 1.01392 1.00231 0.88465 0.11139 0.15391 0.26840 1.15975 0.83031 0.88612 0.74388 1.08832 0.94345 0.89740 0.21109 0.00052 0.27695 1.15972 0.83040 0.88365 0.72741 1.04692 0.97419 0.91778 0.14899 0.05842 0.31699 1.15905 0.83135 0.82064 0.73833 0.97657 1.00484 1.17452 0.20906 0.20006 0.49754 1.17426 0.81420 0.72567 0.62390 0.85541 0.94475 0.87697 0.03758 0.21780 0.13130 1.17430 0.81425 0.73476 0.65405 0.74507 0.97269 0.92307 0.02872 0.17522 0.13386 1.17446 0.81409 0.74383 0.53443 0.90444 0.85930 0.77550 0.11549 0.07830 0.03706 1.17428 0.81407 0.76654 0.27331 0.87864 0.88052 0.83716 0.06351 -0.02354 0.18966 1.17443 0.81417 0.74369 0.62535 0.71185 0.96981 0.90046 0.06079 0.26347 0.13654 1.17420 0.81401 0.75175 0.38196 0.91770 0.85063 0.87627 0.04674 0.07283 0.22166 1.17441 0.81421 0.77868 0.42989 0.85595 0.87968 0.83288 0.13105 0.12445 0.21473 1.17442 0.81408 0.77824 0.24497 0.87251 0.89143 0.78437 0.05877 0.03433 0.17798 1.17447 0.81424 0.78202 0.47281 0.83311 0.95664 0.76441 0.20728 0.15254 0.21380 0.51101 0.28231 0.50722 0.22656 0.51388 0.28829 0.50701 0.20738 0.51557 0.30451 0.51255 0.24096 0.51345 0.28369 0.51273 0.22293 0.47649 0.15998 0.51579 0.24202 0.48791 0.16648 0.48714 0.17027 0.48710 0.18182 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.470495 -0.446504 -0.159640 -0.088597 -0.037808 -0.064478 -0.611959 -0.401833 -0.355984 -0.036902 0.145853 -0.400553 -0.107743 -0.235914 0.168895 -0.371315 0.206679 0.266225 0.197824 0.285617 0.179923 0.246490 0.202863 0.264340 0.363533 0.242188 0.345615 0.342590 0.331087 0.00000 8.61221173e-01 -1.61098144e+00 -4.72157896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1890 -4.0947 -1.2001 4.7957 -74.9737 -96.4491 -95.6674 -10.4066 -0.9261 -0.4102 14.0563 -7.4190 -6.6374 -10.4066 -0.9261 -0.4102 -70.4345 13.4954 -1.0920 10.8458 -83.4236 -23.8744 -4.1206 1.0644 4.0630 -0.4918 -4448.2289 -813.3313 -364.5227 -321.9577 116.8286 -80.8035 63.3774 -70.2894 91.8480 -1117.6010 -977.6720 -201.5671 115.7270 -11.5419 -18.5528 0 -773.9899394 8.283E-9 3.523E-5 10.4505431,-5.5158301,-4.9347129,-7.7370296,-0.6885687,-0.3049817 C01 [X(C9H13N5O2)] 0.8612212 -1.6109814 -0.4721579 @ 0.000023981 -0.000029435 0.000012164 -0.000000468 0.000022343 -0.000051512 -0.000034506 -0.000024825 -0.000096530 0.000035887 0.000025626 -0.000109810 0.000004692 -0.000025122 0.000031938 0.000002179 -0.000012995 0.000032069 -0.000024043 -0.000002198 -0.000008711 0.000047985 0.000016344 0.000019919 -0.000000537 0.000023697 -0.000000736 -0.000022943 -0.000014292 -0.000000447 0.000077152 -0.000012179 0.000072256 0.000014906 -0.000025449 -0.000010532 -0.000095713 -0.000024813 0.000031029 0.000010370 0.000034368 0.000120332 0.000033856 0.000026094 0.000027147 0.000002783 0.000003896 -0.000143106 0.000007193 -0.000019589 -0.000017246 0.000000626 -0.000006040 -0.000000156 -0.000000756 0.000003095 -0.000003686 -0.000011109 -0.000002466 0.000009816 -0.000046745 0.000016273 0.000020463 -0.000001613 -0.000001269 0.000005743 0.000009173 0.000010652 0.000000489 -0.000003794 -0.000000516 -0.000003052 -0.000012352 0.000002780 -0.000012460 -0.000007721 0.000011974 0.000041838 -0.000019922 0.000001186 0.000038589 0.000008810 0.000000686 -0.000003972 0.000002629 0.000002174 -0.000001836 210.1285999999999 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000129674 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1285999999999 0 1 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4069.inp" -scrdir="/scratch/" chk=000129674-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129674 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000147 0.000048 0.017591 0.005939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.9115025860 186 436 186 59 59 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 0 210.1285999999999 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802192 0.000000 4.250464 6.291580 0.000000 6.544143 8.444366 2.302276 0.000000 4.804311 6.746701 2.491442 3.652747 0.000000 7.258024 9.091655 4.104471 3.777321 2.463140 0.000000 8.653777 10.507635 4.690399 3.103483 4.242405 2.363967 0.000000 2.427827 3.843367 2.506542 4.627302 3.394438 5.619834 6.745877 0.000000 2.843792 4.996201 1.475298 3.722084 3.127439 5.249423 6.127614 1.545051 0.000000 1.469106 2.468158 3.854526 6.030923 4.714156 7.057363 8.262543 1.535034 2.540146 0.000000 4.952018 6.955720 1.399659 2.336059 1.366901 2.727511 3.702113 3.211230 2.566357 4.662403 0.000000 2.451721 1.480356 5.064557 7.142945 5.487721 7.753152 9.114690 2.559144 3.921545 1.539930 5.653729 0.000000 6.293218 8.231628 2.243802 1.407354 2.488932 2.412911 2.447179 4.411577 3.684978 5.899466 1.423168 6.887825 0.000000 5.420848 7.336586 1.403622 1.347043 3.580855 4.513935 4.351445 3.616694 2.581409 4.894155 2.241355 6.116146 2.165947 0.000000 7.351664 9.236982 3.577204 2.591068 2.873431 1.375084 1.369637 5.516344 4.944642 7.018509 2.423080 7.865774 1.426165 3.577481 0.000000 6.107520 7.938675 3.621375 4.101030 1.366459 1.370253 3.606564 4.687751 4.462809 6.020677 2.261380 6.661098 2.715475 4.437022 2.357227 0.000000 3.389490 4.218291 2.717088 4.449595 3.839025 5.760879 6.626971 1.107778 2.184737 2.170069 3.442271 2.841257 4.394439 3.503684 5.510468 5.009501 0.000000 2.729583 4.088745 2.785385 4.833946 2.740331 5.021571 6.469533 1.105121 2.165988 2.174561 2.985888 2.760796 4.291190 4.056630 5.170977 3.949806 1.792943 0.000000 3.123787 5.143502 2.092740 3.979223 4.173267 6.145912 6.729854 2.195631 1.105825 2.754951 3.420331 4.232949 4.301295 2.665095 5.664002 5.476257 2.578987 3.091837 0.000000 2.510324 5.084406 2.116107 4.322827 3.091511 5.343274 6.461782 2.168718 1.102392 2.805000 2.859865 4.190400 4.092936 3.303147 5.220966 4.418793 3.085726 2.459855 1.786475 0.000000 2.116860 2.756909 4.149353 6.181523 5.490075 7.750793 8.704006 2.181062 2.827478 1.118158 5.195848 2.172140 6.299861 4.936764 7.537191 6.822381 2.481621 3.097055 2.587380 3.248092 0.000000 2.718890 2.053404 5.203241 7.280003 5.104258 7.332774 8.916905 2.796657 4.193364 2.179765 5.526079 1.102429 6.812389 6.384725 7.630296 6.162558 3.200417 2.542046 4.747101 4.322181 3.092355 0.000000 3.426723 2.150799 5.284247 7.151867 5.855581 7.945667 9.136634 2.867297 4.315228 2.203008 5.891263 1.108779 6.989151 6.172840 7.966477 6.969701 2.703808 3.158031 4.548796 4.818373 2.514618 1.806159 0.000000 5.574795 7.385704 2.180826 2.161432 4.577066 5.597811 5.264147 3.935148 2.880946 4.988465 3.278240 6.269814 3.225984 1.088511 4.613984 5.507307 3.738569 4.609826 2.520402 3.667006 4.784111 6.711895 6.273182 0.000000 0.995641 2.230297 5.236306 7.526506 5.684759 8.145799 9.613299 3.256126 3.822816 1.996159 5.915515 2.430117 7.268617 6.390383 8.300167 6.949277 4.116097 3.497307 4.016655 3.489430 2.493080 2.711235 3.481606 6.496961 0.000000 6.401152 8.113042 4.549318 5.194518 2.093048 2.090137 4.452564 5.239158 5.186561 6.434392 3.257265 6.909128 3.809274 5.478331 3.324661 1.094219 5.644727 4.346629 6.251981 5.009145 7.342586 6.256929 7.283787 6.533232 7.150381 0.000000 3.291702 0.990879 6.601485 8.681194 7.363859 9.688661 10.940460 4.217541 5.286161 2.791213 7.414068 2.037118 8.622003 7.510386 9.713515 8.599677 4.444642 4.670774 5.234314 5.481880 2.673400 2.877941 2.352197 7.418907 2.754915 8.862517 0.000000 8.942138 10.794302 4.789539 2.813452 4.849850 3.287753 1.017600 6.976097 6.263602 8.480986 4.055495 9.405790 2.654944 4.152889 2.073337 4.426177 6.770482 6.853969 6.714234 6.691845 8.799046 9.320848 9.371014 4.920941 9.919002 5.350829 11.144800 0.000000 9.407650 11.231308 5.590473 4.117854 4.798255 2.547133 1.017711 7.540016 6.993168 9.055150 4.487605 9.833019 3.357634 5.347128 2.064591 3.909424 7.443608 7.158886 7.657576 7.264108 9.563161 9.549320 9.863788 6.276927 10.348712 4.563834 11.714213 1.772886 0.000000 C9H13N5O2 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 0 210.1285999999999 AuxInfo=1/0/N:8,9,12,16,14,10,13,15,11,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:29OONN2N2N2NCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s8;s1s8;s3s5;s2s10;s4s11;s3s4;s6s7s13;s5s6;s8;s8;s9;s9;s10;s12;s12;s14;s1;s16;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3034302 0.2214605 0.2013679 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= 7503 NPrTT= 38601 LenC2= 6606 LenP2D= 21934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.50D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -773.756184400458 -773.760946717569 -0.004762317111 -773.953936493371 -0.192989775802 -773.958783287684 -0.004846794312 -773.986507353676 -0.027724065992 -773.989652984886 -0.003145631210 -773.989911883603 -0.000258898717 -773.989939311384 -0.000027427781 -773.989942026430 -0.000002715046 -773.989954912411 -0.000012885980 -773.989954871724 0.000000040687 -773.989955069061 -0.000000197337 -773.989955117649 -0.000000048589 -773.989955121594 -0.000000003944 -773.989955121867 -0.000000000274 -773.989955121925 -0.000000000057 -773.989955121926 -0.000000000001 -773.989955122 17 7.705291754015e+02 -3.943347982836e+03 1.330917349726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 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= 8.33D-15 1.11D-09 XBig12= 3.60D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.01D+02 2.72D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 5.94D-01 6.97D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 4.48D-04 2.06D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 7.02D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 6.28D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.16D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.527 -8.502 142.384 -13.561 -5.805 84.079 336.972 -12.668 289.536 -44.530 -21.051 140.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387.500S Wed Jul 5 07:37:42 2017 -18.78527 -18.75844 -14.06644 -14.02156 -14.00333 -13.99763 -13.99212 -9.99138 -9.97065 -9.96936 -9.96426 -9.96058 -9.95626 -9.94958 -9.93365 -9.90985 -0.95470 -0.95397 -0.92336 -0.89891 -0.85789 -0.82579 -0.78845 -0.72849 -0.69913 -0.67359 -0.61593 -0.60180 -0.58743 -0.54495 -0.54035 -0.51244 -0.49122 -0.47537 -0.46275 -0.46041 -0.45411 -0.43197 -0.42041 -0.40468 -0.40177 -0.39754 -0.38002 -0.37401 -0.36311 -0.34860 -0.33356 -0.32055 -0.31351 -0.30025 -0.28567 -0.25798 -0.25293 -0.24664 -0.23479 -0.22894 -0.22019 -0.19783 -0.19471 -0.05826 -0.03425 -0.00560 0.01170 0.06158 0.06429 0.07193 0.08058 0.10072 0.10224 0.10623 0.11243 0.11414 0.12434 0.12819 0.13247 0.14055 0.15187 0.15783 0.16707 0.17393 0.18376 0.19299 0.19816 0.20297 0.22403 0.22809 0.23087 0.24032 0.25471 0.26195 0.27038 0.27482 0.28282 0.29125 0.29464 0.30301 0.31604 0.32292 0.33092 0.33611 0.34642 0.34922 0.36968 0.37217 0.37897 0.38875 0.40124 0.41040 0.41200 0.42637 0.43303 0.44049 0.45182 0.46396 0.48160 0.49514 0.51839 0.52844 0.54534 0.55467 0.58361 0.59438 0.60711 0.61955 0.62366 0.63076 0.64515 0.66430 0.68528 0.68952 0.70231 0.72151 0.74473 0.76124 0.79108 0.81185 0.82007 0.82869 0.83489 0.84091 0.87102 0.88477 0.91029 0.93351 0.94485 0.95437 0.95539 0.97626 0.98510 1.00929 1.01910 1.03837 1.07051 1.08147 1.10368 1.12995 1.15998 1.17038 1.20040 1.21307 1.24353 1.30699 1.32231 1.37881 1.42026 1.46601 1.47882 1.54615 1.59923 1.69555 22.34926 22.44555 22.46307 22.50136 22.54724 22.58012 22.59164 22.65100 22.71267 31.45223 31.47986 31.52588 31.54830 31.56588 41.44945 41.51184 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.470496 -0.446504 -0.159677 -0.088599 -0.037628 -0.064388 -0.611953 -0.401703 -0.356131 -0.036860 0.145644 -0.400589 -0.107687 -0.235796 0.168830 -0.371450 0.206665 0.266186 0.197843 0.285650 0.179895 0.246503 0.202874 0.264310 0.363533 0.242212 0.345616 0.342602 0.331096 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 O O N N N N N C C C C C C C C C -0.106963 -0.100888 -0.159677 -0.088599 -0.037628 -0.064388 0.061746 0.071148 0.127362 0.143035 0.145644 0.048789 -0.107687 0.028515 0.168830 -0.129239 0.00000 -8.05333563e-01 1.41260150e+00 -9.57020072e-01 1.89527003e+02 -8.50175643e+00 1.42384070e+02 -1.35609046e+01 -5.80494096e+00 8.40792122e+01 -2.8918 -0.0003 0.0001 0.0006 2.8845 5.3703 24.4156 37.7973 44.1870 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 24.3938 37.7611 44.1838 84.5551 120.6481 134.7494 163.1155 197.2261 208.2619 248.9707 275.6984 296.7443 318.0386 325.1761 394.0480 474.3008 505.5189 509.3376 513.4265 534.8554 544.3585 549.5390 558.2187 591.0859 643.6456 668.6434 698.8049 740.4858 792.0406 794.7933 820.4274 840.7738 855.7369 926.4697 927.9388 955.6400 959.5096 1018.2973 1030.3105 1049.8198 1064.3057 1091.2295 1115.7171 1172.0074 1186.0131 1223.6740 1227.4677 1262.9446 1263.9805 1294.4195 1299.5050 1313.7306 1315.2206 1331.2046 1342.1511 1353.3989 1365.9910 1375.0079 1379.0933 1401.5598 1432.1440 1447.4116 1455.6603 1465.6314 1481.5233 1542.9612 1578.3339 1630.6986 2886.8609 2986.8009 2995.6471 3017.2755 3062.2998 3093.0126 3096.5092 3163.1555 3225.4828 3492.3659 3541.2195 3561.6248 3696.9523 4.9290 4.0830 5.5682 3.8131 5.3414 2.4394 5.5416 4.4698 3.7839 4.4705 4.4291 3.5702 1.1249 5.3635 4.0535 2.1176 1.2258 8.7449 3.0264 1.6109 1.0557 2.1925 3.6472 4.5068 4.6544 9.1042 6.2876 3.6140 3.3229 1.6747 2.0102 2.8071 7.2055 2.9119 1.4342 2.0793 2.4775 4.2750 3.4233 1.6486 2.5804 3.2343 1.6388 2.6354 1.6841 1.7569 2.2805 1.4985 1.1221 1.5671 3.8705 2.3305 1.7243 1.3593 1.7911 1.3048 1.5132 1.4485 4.7451 1.7192 2.5336 1.1058 1.7712 1.2884 1.5063 5.8392 1.9520 2.7080 1.0828 1.0643 1.0612 1.0629 1.0987 1.1012 1.1030 1.0919 1.0982 1.0649 1.0441 1.0663 1.1056 0.0017 0.0034 0.0064 0.0161 0.0458 0.0261 0.0869 0.1024 0.0967 0.1633 0.1984 0.1852 0.0670 0.3341 0.3708 0.2807 0.1846 1.3366 0.4700 0.2715 0.1843 0.3901 0.6696 0.9277 1.1361 2.3982 1.8090 1.1675 1.2282 0.6233 0.7972 1.1691 3.1088 1.4726 0.7276 1.1188 1.3439 2.6117 2.1410 1.0705 1.7221 2.2692 1.2019 2.1328 1.3957 1.5500 2.0244 1.4082 1.0563 1.5470 3.8510 2.3698 1.7573 1.4193 1.9010 1.4081 1.6636 1.6135 5.3172 1.9897 3.0616 1.3649 2.2112 1.6306 1.9479 8.1906 2.8651 4.2427 5.3170 5.5940 5.6107 5.7015 6.0703 6.2068 6.2313 6.4371 6.7315 7.6523 7.7147 7.9697 8.9031 1.1571 2.0881 1.5915 7.8058 3.5852 6.1177 0.4042 3.1007 6.6592 0.4832 15.8993 2.8540 98.6959 4.3677 14.2133 7.2173 273.0902 3.3556 33.9640 93.9830 0.3102 90.2597 1.8733 9.4095 44.2272 4.5092 4.8156 15.7774 21.8003 4.7276 3.4673 21.1544 1.2856 86.4617 13.1916 2.8229 14.0325 27.0683 16.9966 9.3043 43.0829 21.4287 46.9206 17.4362 16.4762 42.5795 27.9007 34.0879 11.4682 15.6813 52.5299 18.2857 50.2942 14.6783 31.1490 2.4360 63.0673 7.8686 6.4653 29.3919 65.9427 2.3924 6.6878 8.4287 35.4430 57.2748 34.0759 597.3915 81.7880 24.1287 35.5627 30.7914 5.2466 5.5082 25.9869 17.4632 0.3473 24.0515 119.0482 9.2480 48.3105 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.21 0.03 0.05 -0.16 0.09 0.00 0.05 -0.05 0.07 0.02 0.13 -0.09 0.02 -0.18 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