Gaussian 09 GINC-KIMIK2065 CBGUSER 000145714 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5369.inp" -scrdir="/scratch/" chk=000145714.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 000145714 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 4 5 5 7 8 4 14 15 16 17 6 18 9 10 19 20 21 22 23 24 11 25 12 26 13 27 13 28 29 1.4527 1.4526 1.4724 1.4894 1.4697 1.4715 1.492 1.0825 1.0824 1.083 1.082 1.5263 1.1002 1.3779 1.3778 1.0947 1.0967 1.0955 1.0969 1.0952 1.0949 1.3949 1.0853 1.3949 1.0851 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 5 7 1 1 4 4 14 1 1 3 3 16 1 1 1 2 2 6 5 5 9 2 2 2 19 19 20 2 2 2 22 22 23 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 5 7 8 8 14 15 14 15 15 16 17 16 17 17 2 6 18 6 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 110.0136 110.0771 112.3871 111.303 108.1629 121.2502 115.59 117.0274 117.8669 114.8347 115.457 120.9503 117.7147 118.549 114.274 112.677 107.9241 110.627 112.9035 106.0534 106.4886 118.7382 118.7552 122.5066 113.9816 109.2564 110.9479 107.009 109.3317 105.9301 109.204 113.6508 112.2562 106.9891 105.4606 108.8298 118.7473 122.1174 119.1263 118.7412 123.6132 117.6305 119.9989 120.004 119.9967 120.0016 120.0339 119.9638 120.0045 119.9996 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 14 14 15 15 1 1 2 2 18 18 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 15 16 17 2 6 18 2 6 18 1 6 18 1 6 18 19 20 21 19 20 21 22 23 24 22 23 24 16 17 16 17 9 10 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 -2.1831 -148.8327 149.0544 4.3301 54.6585 -179.9995 -63.8645 120.9343 -113.7238 2.4113 -177.4054 60.0048 -56.239 61.0962 -61.4936 -177.7374 -71.0189 169.3419 52.916 52.2556 -67.3836 176.1905 -172.9597 67.6786 -56.373 63.1117 -56.25 179.6984 -143.5109 1.0246 -0.0872 144.4484 150.0307 -30.0011 -84.7619 95.2064 31.2228 -148.8089 179.9902 -1.1094 0.0232 178.9235 -179.9821 -1.429 -0.0151 178.538 -0.018 179.7738 -178.9518 0.84 0.0018 179.6876 -178.6382 1.0476 0.0054 -179.9708 -179.7863 0.2374 0.0027 179.979 -179.6833 0.293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 6105 NPrTT= 30702 LenC2= 5861 LenP2D= 20289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.22D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00489 0.00731 0.00770 0.00866 0.01578 0.01929 0.02144 0.02156 0.02158 0.02159 0.02201 0.02253 0.02321 0.02340 0.02548 0.03557 0.04030 0.04575 0.04972 0.05930 0.06519 0.06817 0.06996 0.07106 0.07526 0.07627 0.11059 0.12348 0.13010 0.15434 0.15897 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16024 0.16031 0.16446 0.17571 0.18452 0.19397 0.19762 0.21622 0.22015 0.22023 0.23517 0.25221 0.28783 0.29985 0.32778 0.33491 0.33931 0.34050 0.34135 0.34184 0.34229 0.34271 0.34365 0.34722 0.35245 0.35270 0.35272 0.35368 0.35430 0.35451 0.35577 0.35663 0.35695 0.35764 0.35809 0.38901 0.42471 0.43437 0.46495 0.46949 0.49096 0.49489 RFO step: Lambda=-2.24814109D-07. 1 2 3 0.00129103 0.00000130 0.00000000 0.00000080 0.00000025 0.00000025 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 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 2.83936 2.84747 2.81630 2.81304 2.78450 2.79272 2.87922 2.07529 2.06779 2.06817 2.07660 2.90225 2.11660 2.67942 2.68148 2.11100 2.08899 2.09024 2.08922 2.10880 2.08162 2.67129 2.07506 2.66845 2.06904 2.67204 2.07134 2.67494 2.07161 2.07116 2.01267 2.01592 1.98847 2.01297 1.97481 2.05034 2.01579 2.05574 2.09894 2.00504 2.01711 2.05962 2.10275 2.04841 2.00356 1.87980 1.91288 1.95370 2.00294 1.83185 1.88278 2.08903 2.11934 2.07378 1.98993 1.90235 1.91701 1.88172 1.88571 1.88414 1.89982 1.98322 1.89749 1.88840 1.89729 1.89609 2.10867 2.08580 2.08866 2.10281 2.07077 2.10936 2.09415 2.09360 2.09541 2.10015 2.09083 2.09218 2.08678 2.09777 2.09862 -0.02441 -2.47936 2.48208 0.01485 1.42361 -2.66962 -0.58136 2.61363 -1.47960 0.60867 -2.88787 1.26001 -0.80358 1.06862 -1.06669 -3.13028 -1.22538 2.95461 0.89367 1.11922 -0.98397 -3.04491 -2.86985 1.30785 -0.80578 1.08036 -1.02512 -3.13875 -2.60448 -0.01282 -0.00236 2.58930 2.58690 -0.60418 -1.57896 1.51314 0.45568 -2.73540 3.08748 -0.06544 -0.00591 3.12435 -3.08843 0.07681 0.00409 -3.11385 0.00237 3.13616 -3.12787 0.00592 0.00126 -3.13413 3.11867 -0.01672 0.00306 3.13753 -3.13072 0.00374 -0.00486 -3.13933 3.13052 -0.00394 -0.00007 -0.00008 -0.00009 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00008 0.00008 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00004 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00010 -0.00016 -0.00011 -0.00007 -0.00007 0.00008 0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00009 0.00001 0.00010 0.00012 0.00009 -0.00006 0.00000 -0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00004 -0.00019 0.00000 0.00001 0.00004 0.00010 0.00005 0.00002 -0.00003 0.00001 0.00004 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00008 -0.00011 -0.00018 0.00139 0.00132 0.00139 0.00153 0.00145 0.00152 0.00013 0.00025 0.00010 -0.00012 -0.00001 -0.00015 0.00010 0.00014 0.00017 0.00030 0.00035 0.00038 0.00047 0.00045 0.00043 0.00023 0.00020 0.00018 0.00017 0.00022 -0.00010 -0.00005 -0.00065 -0.00063 -0.00087 -0.00085 -0.00069 -0.00067 0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00017 0.00001 -0.00015 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00004 0.00017 0.00012 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00058 -0.00037 -0.00034 -0.00003 -0.00001 0.00003 0.00016 0.00002 0.00007 -0.00003 0.00007 -0.00011 0.00004 0.00001 -0.00005 0.00003 -0.00003 -0.00001 -0.00007 0.00001 -0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00082 0.00081 -0.00007 0.00030 -0.00001 0.00035 0.00025 0.00002 0.00001 -0.00032 -0.00010 -0.00026 0.00034 -0.00005 0.00007 0.00012 0.00023 -0.00016 0.00022 -0.00017 -0.00026 -0.00009 0.00013 -0.00005 -0.00002 0.00003 -0.00016 0.00001 -0.00001 0.00016 -0.00004 -0.00004 -0.00019 0.00005 0.00027 -0.00005 0.00005 -0.00008 0.00003 0.00001 -0.00022 0.00020 -0.00003 -0.00004 0.00008 0.00002 -0.00008 0.00005 0.00000 0.00001 0.00000 0.00084 0.00057 -0.00111 -0.00072 -0.00025 0.00025 -0.00003 0.00057 0.00108 0.00080 0.00158 0.00105 0.00137 0.00135 0.00082 0.00114 -0.00012 -0.00014 -0.00026 0.00025 0.00023 0.00011 0.00058 0.00057 0.00078 0.00039 0.00037 0.00058 0.00001 0.00076 -0.00065 0.00009 0.00001 -0.00001 0.00049 0.00048 0.00023 0.00021 -0.00003 -0.00009 -0.00002 -0.00008 0.00005 0.00018 0.00003 0.00017 -0.00005 0.00007 0.00001 0.00013 0.00003 -0.00009 -0.00011 -0.00024 0.00012 0.00001 0.00000 -0.00011 -0.00011 0.00000 0.00002 0.00013 -0.00078 -0.00047 -0.00051 -0.00013 -0.00008 -0.00005 0.00024 0.00005 0.00006 -0.00004 0.00006 -0.00007 0.00008 -0.00001 -0.00006 0.00004 -0.00004 0.00000 -0.00006 0.00002 -0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00090 0.00079 0.00002 0.00031 0.00009 0.00047 0.00033 -0.00004 0.00001 -0.00038 -0.00007 -0.00029 0.00035 -0.00007 0.00011 -0.00007 0.00023 -0.00015 0.00026 -0.00008 -0.00021 -0.00007 0.00011 -0.00004 0.00001 0.00004 -0.00012 -0.00005 0.00001 0.00011 0.00001 0.00001 -0.00021 0.00002 0.00022 -0.00004 0.00004 -0.00008 0.00003 0.00000 -0.00014 0.00013 -0.00003 -0.00004 0.00007 0.00002 -0.00007 0.00005 -0.00001 0.00001 0.00000 0.00094 0.00049 -0.00122 -0.00090 0.00115 0.00157 0.00136 0.00210 0.00252 0.00232 0.00171 0.00129 0.00147 0.00123 0.00081 0.00098 -0.00002 0.00000 -0.00009 0.00056 0.00058 0.00049 0.00106 0.00101 0.00121 0.00061 0.00057 0.00077 0.00018 0.00098 -0.00075 0.00005 -0.00064 -0.00063 -0.00037 -0.00037 -0.00047 -0.00046 -0.00002 -0.00013 -0.00003 -0.00014 0.00004 0.00002 0.00004 0.00002 -0.00005 0.00007 0.00006 0.00018 0.00003 -0.00014 0.00005 -0.00012 0.00013 0.00001 0.00001 -0.00011 -0.00012 0.00000 0.00005 0.00017 2.83858 2.84700 2.81579 2.81290 2.78443 2.79267 2.87946 2.07534 2.06785 2.06812 2.07665 2.90218 2.11668 2.67941 2.68142 2.11104 2.08895 2.09023 2.08916 2.10882 2.08159 2.67123 2.07506 2.66839 2.06905 2.67201 2.07133 2.67490 2.07160 2.07115 2.01357 2.01671 1.98849 2.01327 1.97490 2.05081 2.01613 2.05570 2.09895 2.00466 2.01704 2.05932 2.10310 2.04834 2.00367 1.87973 1.91310 1.95355 2.00320 1.83177 1.88257 2.08896 2.11944 2.07375 1.98994 1.90239 1.91690 1.88167 1.88572 1.88426 1.89983 1.98323 1.89728 1.88842 1.89751 1.89605 2.10872 2.08572 2.08869 2.10282 2.07063 2.10949 2.09412 2.09356 2.09548 2.10017 2.09077 2.09223 2.08677 2.09777 2.09861 -0.02347 -2.47886 2.48086 0.01395 1.42475 -2.66805 -0.58000 2.61574 -1.47707 0.61099 -2.88616 1.26130 -0.80212 1.06984 -1.06588 -3.12930 -1.22540 2.95462 0.89358 1.11978 -0.98339 -3.04442 -2.86880 1.30886 -0.80456 1.08097 -1.02456 -3.13798 -2.60430 -0.01184 -0.00311 2.58935 2.58626 -0.60481 -1.57934 1.51277 0.45521 -2.73586 3.08746 -0.06558 -0.00595 3.12420 -3.08839 0.07683 0.00414 -3.11383 0.00231 3.13622 -3.12782 0.00609 0.00130 -3.13427 3.11873 -0.01684 0.00319 3.13753 -3.13071 0.00363 -0.00499 -3.13933 3.13057 -0.00377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000024 0.005128 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.264248e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 4 5 5 7 8 4 14 15 16 17 6 18 9 10 19 20 21 22 23 24 11 25 12 26 13 27 13 28 29 1.5025 1.5068 1.4903 1.4886 1.4735 1.4778 1.5236 1.0982 1.0942 1.0944 1.0989 1.5358 1.1201 1.4179 1.419 1.1171 1.1054 1.1061 1.1056 1.1159 1.1015 1.4136 1.0981 1.4121 1.0949 1.414 1.0961 1.4155 1.0963 1.096 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 5 7 1 1 4 4 14 1 1 3 3 16 1 1 1 2 2 6 5 5 9 2 2 2 19 19 20 2 2 2 22 22 23 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 5 7 8 8 14 15 14 15 15 16 17 16 17 17 2 6 18 6 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 115.3172 115.5038 113.9307 115.3345 113.1481 117.4756 115.4965 117.7853 120.2602 114.8801 115.5721 118.0073 120.4789 117.3653 114.7953 107.7044 109.5997 111.9386 114.76 104.957 107.8754 119.6925 121.4291 118.819 114.0145 108.9967 109.8368 107.8146 108.0432 107.9534 108.8516 113.63 108.7179 108.1972 108.7069 108.638 120.8182 119.5073 119.6714 120.4822 118.6464 120.8572 119.9861 119.9544 120.058 120.3298 119.796 119.8733 119.5637 120.1931 120.242 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 5 3 3 3 4 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 14 14 15 15 1 1 2 2 18 18 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 15 16 17 2 6 18 2 6 18 1 6 18 1 6 18 19 20 21 19 20 21 22 23 24 22 23 24 16 17 16 17 9 10 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 -1.3988 -142.0567 142.2125 0.8508 81.5667 -152.9582 -33.3093 149.7503 -84.7746 34.8743 -165.4628 72.193 -46.0419 61.2272 -61.117 -179.352 -70.2091 169.2868 51.2036 64.1268 -56.3773 -174.4605 -164.4305 74.9342 -46.1675 61.9 -58.7353 -179.837 -149.2256 -0.7344 -0.135 148.3562 148.2186 -34.6169 -90.4679 86.6966 26.1085 -156.7271 176.8997 -3.7497 -0.3388 179.0118 -176.9541 4.4011 0.2345 -178.4103 0.1355 179.6885 -179.214 0.339 0.0723 -179.5724 178.6868 -0.9579 0.1752 179.767 -179.3773 0.2144 -0.2787 -179.8702 179.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465280 0.000000 1.452729 2.837772 0.000000 1.452612 3.486632 1.492010 0.000000 1.472445 1.489447 2.396389 2.397222 0.000000 2.425060 2.513452 3.726540 3.394440 1.526281 0.000000 3.772162 1.469681 4.187907 4.649622 2.458829 2.983206 0.000000 2.939683 1.471465 3.421161 4.263303 2.444613 2.978326 2.381892 0.000000 3.651735 3.271687 4.834859 4.359324 2.500125 1.377934 3.121112 3.932953 0.000000 2.733522 3.362742 4.158362 3.857297 2.500195 1.377757 4.043718 3.256286 2.416064 0.000000 4.759459 4.513610 6.061614 5.496040 3.781918 2.386022 4.274479 4.902656 1.394855 2.789854 0.000000 4.097557 4.579990 5.537154 5.107101 3.781957 2.385860 4.988029 4.378444 2.789679 1.394930 2.415943 0.000000 4.937560 5.050547 6.354898 5.809085 4.281192 2.754911 5.083271 5.087895 2.415840 2.416079 1.394733 1.394896 0.000000 2.216720 2.581688 1.082496 2.205843 2.559927 4.063701 3.753435 3.419748 4.994155 4.749223 6.322025 6.130421 6.803487 0.000000 2.154181 3.615819 1.082437 2.215295 3.324967 4.531346 5.036090 3.848171 5.744010 4.703678 6.897815 6.059034 7.031255 1.824206 0.000000 2.152988 4.467300 2.214028 1.082993 3.325989 4.070055 5.675450 5.065145 5.066002 4.250807 6.051349 5.387508 6.188628 3.086035 2.501629 0.000000 2.213061 3.677107 2.222616 1.082047 2.556836 3.531514 4.571777 4.740298 4.187156 4.287932 5.373982 5.452947 5.914418 2.501132 3.102370 1.818570 0.000000 2.125976 2.082082 2.691014 2.382823 1.100156 2.119680 2.627962 3.363716 2.578370 3.317889 3.946034 4.464476 4.712988 2.612852 3.752549 3.385875 2.054300 0.000000 4.214770 2.160107 4.913887 5.225649 2.856692 2.793307 1.094673 2.622144 2.684367 3.728800 3.577749 4.415550 4.352579 4.650714 5.737429 6.182520 5.182466 3.158280 0.000000 4.556817 2.103742 4.732983 5.431338 3.394758 4.024956 1.096665 2.675380 4.184581 4.976420 5.263593 5.912540 6.035548 4.142346 5.472237 6.469610 5.388786 3.573058 1.761625 0.000000 4.045716 2.123978 4.371228 4.614234 2.672513 3.262486 1.095490 3.352395 3.108263 4.525821 4.333940 5.440935 5.362192 3.831146 5.337327 5.670893 4.283100 2.368535 1.786721 1.749927 0.000000 3.890220 2.104817 4.083588 5.122534 3.388936 4.004575 2.638303 1.096910 4.817723 4.316405 5.769980 5.358429 6.003577 3.874570 4.404518 5.952727 5.565743 4.173440 2.954593 2.459490 3.659084 0.000000 3.437820 2.158169 4.241900 4.837840 2.808314 2.742355 2.647981 1.095211 3.569688 2.792417 4.281453 3.658548 4.318729 4.364300 4.689602 5.573127 5.291696 3.766441 2.412734 3.055430 3.655547 1.762028 0.000000 2.597598 2.141116 2.981499 3.939936 2.699385 3.321396 3.361933 1.094886 4.508969 3.286816 5.447640 4.488765 5.439244 3.231864 3.138307 4.578716 4.636080 3.703536 3.659145 3.674829 4.228886 1.744218 1.781101 0.000000 4.035742 3.325303 4.987950 4.529524 2.721353 2.160298 2.862390 4.291184 1.085343 3.405258 2.144138 3.874832 3.393344 4.937926 5.992798 5.348330 4.126191 2.396563 2.597237 3.887323 2.492935 5.050167 4.105775 4.979611 0.000000 2.452066 3.492834 3.779547 3.672472 2.747402 2.175071 4.473590 3.110900 3.414569 1.085116 3.874129 2.127740 3.382733 4.516469 4.095583 3.927299 4.351797 3.708230 4.318010 5.295283 5.063105 4.150849 2.811345 2.786000 4.325399 0.000000 5.724233 5.302923 6.965641 6.353709 4.652662 3.373435 4.821071 5.787114 2.154126 3.875920 1.086069 3.400125 2.153939 7.138278 7.854568 6.930400 6.095788 4.642575 4.073936 5.751606 4.726646 6.575136 5.163175 6.422340 2.466283 4.960138 0.000000 4.728316 5.401388 6.141671 5.750992 4.653101 3.373486 5.913148 4.980273 3.875756 2.154525 3.399889 1.086086 2.153749 6.835389 6.510363 5.880315 6.222819 5.414949 5.335608 6.777375 6.447087 5.919158 4.221607 4.926940 4.960908 2.441924 4.296667 0.000000 5.986978 6.102798 7.416374 6.832213 5.367255 3.840974 6.057093 6.063400 3.400053 3.400248 2.153964 2.154071 1.086062 7.886486 8.062594 7.144243 6.930150 5.776654 5.244793 6.969361 6.329560 6.935362 5.216248 6.408566 4.287935 4.273174 2.480742 2.480313 0.000000 1.2436859 0.6146008 0.5224149 -9.90456 -9.89538 -9.89535 -9.89368 -9.89359 -9.89301 -9.89202 -9.88550 -0.91748 -0.84092 -0.78036 -0.69982 -0.67504 -0.64499 -0.63318 -0.57408 -0.55766 -0.54263 -0.53759 -0.50772 -0.47086 -0.44792 -0.43848 -0.42086 -0.40588 -0.39389 -0.39078 -0.37484 -0.36454 -0.35431 -0.33974 -0.33342 -0.32745 -0.31936 -0.31608 -0.30186 -0.29685 -0.28841 -0.27625 -0.22176 -0.22024 -0.18735 -0.16747 -0.02815 -0.02570 0.07262 0.08452 0.08937 0.10055 0.10621 0.11319 0.11465 0.11779 0.12064 0.13865 0.14749 0.14876 0.15771 0.15977 0.17722 0.18174 0.18738 0.19358 0.19433 0.20701 0.21473 0.22657 0.22874 0.24059 0.24752 0.25449 0.26152 0.28065 0.28395 0.28693 0.29494 0.30411 0.30883 0.31325 0.33004 0.33523 0.34139 0.34338 0.36766 0.37366 0.38123 0.38391 0.39292 0.39927 0.40358 0.41238 0.42596 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15973 0.83022 0.87295 0.84062 0.92028 0.96438 1.06414 0.06928 0.12572 0.26512 1.15947 0.83075 0.84161 0.75117 1.19032 0.89178 0.91679 0.39771 0.04987 0.01188 1.17417 0.81425 0.74992 0.57374 0.82117 0.94969 0.92374 0.08103 0.18089 0.17525 1.17420 0.81424 0.75093 0.57504 0.88013 0.92486 0.88493 0.12356 0.19664 0.15923 1.17438 0.81387 0.73450 0.66169 0.88179 0.78811 0.90992 0.07718 0.00733 0.22259 1.17431 0.81388 0.75770 0.33547 0.91418 0.82036 0.89438 -0.15559 0.11773 -0.12962 1.17424 0.81428 0.73519 0.68922 0.92973 0.85154 0.92106 0.20919 0.14555 0.19389 1.17422 0.81428 0.73245 0.69926 0.94973 0.95671 0.80006 0.22139 0.23506 0.09087 1.17431 0.81400 0.75129 0.52410 0.93581 0.81929 0.89763 0.05620 0.23135 0.22323 1.17433 0.81396 0.75406 0.52615 0.94340 0.80431 0.89703 0.02536 0.20077 0.20258 1.17437 0.81409 0.75407 0.51707 0.93402 0.80620 0.88722 0.06704 0.19433 0.11520 1.17438 0.81406 0.75381 0.52311 0.93221 0.80486 0.88910 -0.00677 0.21996 0.15997 1.17438 0.81412 0.75539 0.51482 0.94391 0.80583 0.87727 0.14494 0.17396 0.04141 0.51497 0.23055 0.52194 0.24003 0.52144 0.23570 0.52047 0.25247 0.52505 0.25478 0.51729 0.25822 0.51646 0.24751 0.51795 0.26144 0.51705 0.25742 0.51712 0.26193 0.51567 0.23208 0.52260 0.23158 0.51595 0.20418 0.52174 0.24944 0.52178 0.24897 0.52101 0.24820 0.0728 -0.8239 -0.7741 1.1328 -75.9401 -77.7075 -74.2087 1.3932 -0.7221 1.8639 0.0120 -1.7554 1.7434 1.3932 -0.7221 1.8639 -34.7753 6.1497 -2.8531 3.7640 13.4897 1.5837 -3.6091 2.8020 0.7785 -9.0859 -1869.7460 -828.7825 -455.1866 8.9292 16.9601 1.8239 -4.9147 -1.9823 12.7697 -478.6882 -390.7595 -212.9545 24.5075 -2.6052 -3.5761 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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405468 0.000000 1.502524 3.158443 0.000000 1.506815 3.729605 1.523619 0.000000 1.490320 1.488594 2.528589 2.534829 0.000000 2.472916 2.547469 3.801389 3.260323 1.535803 0.000000 3.739056 1.473496 4.361456 4.888220 2.483256 3.171803 0.000000 2.932681 1.477845 3.883076 4.433760 2.506518 3.093586 2.463185 0.000000 3.731661 3.400040 4.876548 4.265118 2.554686 1.417888 3.436989 4.133768 0.000000 2.888493 3.392610 4.374467 3.683672 2.577775 1.418978 4.230574 3.342170 2.442049 0.000000 4.887803 4.640262 6.135651 5.350593 3.861957 2.462173 4.611615 5.109909 1.413585 2.826259 0.000000 4.274073 4.632120 5.740644 4.894916 3.873503 2.457709 5.228584 4.490609 2.818890 1.412084 2.445014 0.000000 5.109561 5.150050 6.503582 5.618482 4.381306 2.846693 5.391964 5.261268 2.448573 2.452833 1.413983 1.415516 0.000000 2.232980 3.113566 1.098197 2.255535 2.672787 4.099005 4.026859 4.138830 4.950920 4.954870 6.306724 6.306542 6.890366 0.000000 2.206885 3.790117 1.094227 2.280139 3.421330 4.661882 5.076972 4.210980 5.843464 5.022121 7.061798 6.394623 7.301206 1.847840 0.000000 2.211767 4.598268 2.282708 1.094426 3.428107 3.889017 5.845339 5.061996 4.947679 3.949616 5.854936 5.034497 5.896075 3.181169 2.630149 0.000000 2.243468 4.039624 2.251263 1.098889 2.690825 3.239960 4.941335 4.985814 3.906849 3.918202 4.983253 4.987939 5.449545 2.540705 3.173852 1.847716 0.000000 2.173219 2.081127 2.659841 2.674282 1.120057 2.160841 2.569830 3.413797 2.638534 3.440287 4.040747 4.601631 4.846246 2.403681 3.698153 3.715160 2.435414 0.000000 4.274296 2.181480 5.145900 5.415391 2.891896 3.010663 1.117094 2.823652 2.963668 3.985701 3.904485 4.726458 4.696323 4.920628 5.912193 6.312156 5.390433 3.063590 0.000000 4.482861 2.110365 4.952168 5.706913 3.417361 4.190265 1.105446 2.682328 4.505165 5.115603 5.608969 6.109143 6.326092 4.564664 5.506697 6.647599 5.859809 3.545698 1.795969 0.000000 3.959690 2.121511 4.325994 4.831284 2.678701 3.483360 1.106105 3.412849 3.510621 4.751050 4.774282 5.747116 5.761921 3.761474 5.152147 5.875011 4.681731 2.276057 1.799110 1.788653 0.000000 3.802544 2.112381 4.479900 5.282165 3.424599 4.149208 2.724682 1.105565 5.084999 4.433963 6.065919 5.529193 6.259978 4.605950 4.653599 5.929535 5.862875 4.181698 3.205462 2.472932 3.696700 0.000000 3.567586 2.179770 4.746619 5.025076 2.950383 2.969968 2.777599 1.115931 3.852159 2.981584 4.570566 3.862365 4.576897 5.049240 5.149030 5.584779 5.490698 3.891625 2.679617 3.069493 3.810577 1.799483 0.000000 2.485513 2.107667 3.444200 3.958663 2.654614 3.268052 3.400303 1.101547 4.538200 3.212661 5.483472 4.445023 5.448030 3.964265 3.578945 4.401547 4.705970 3.675209 3.812701 3.685607 4.217953 1.793562 1.801226 0.000000 4.066850 3.474051 4.950107 4.495179 2.746687 2.179418 3.185240 4.503088 1.098072 3.437843 2.177328 3.916890 3.441379 4.782160 5.985242 5.328034 3.970255 2.394150 2.808014 4.251547 2.936227 5.332798 4.381990 5.029451 0.000000 2.551631 3.449830 4.011426 3.442092 2.768223 2.168386 4.570304 3.117759 3.428691 1.094887 3.920890 2.186028 3.449646 4.770930 4.449616 3.530502 3.970457 3.777998 4.523970 5.333332 5.170219 4.169635 2.936577 2.643743 4.334536 0.000000 5.846623 5.450677 7.004666 6.221391 4.732404 3.452386 5.183805 6.018185 2.178754 3.922334 1.096106 3.440202 2.180227 7.064926 7.979197 6.764479 5.721619 4.725299 4.394061 6.149825 5.211568 6.911002 5.465565 6.483280 2.504465 5.016888 0.000000 4.920625 5.440895 6.384471 5.516571 4.751566 3.448386 6.139426 5.066859 3.915111 2.175819 3.438844 1.096251 2.179740 7.067516 6.909946 5.468023 5.731055 5.565266 5.651557 6.947849 6.737049 6.060361 4.389977 4.871166 5.013077 2.518468 4.347098 0.000000 6.174101 6.210093 7.571635 6.628391 5.477225 3.942701 6.381997 6.243735 3.442978 3.446112 2.181597 2.183502 1.096010 7.975149 8.353097 6.828356 6.434042 5.920520 5.603196 7.280700 6.756151 7.209831 5.472625 6.428170 4.347487 4.357416 2.514201 2.513556 0.000000 1.1325452 0.5971652 0.4988370 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= 161 161 161 161 161 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 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= 6105 NPrTT= 30702 LenC2= 5849 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -537.216083943864 -537.297940729960 -0.081856786096 -537.428077217701 -0.130136487742 -537.426399268000 0.001677949702 -537.430498525231 -0.004099257231 -537.430748411471 -0.000249886240 -537.430762060546 -0.000013649075 -537.430809844710 -0.000047784165 -537.430810151962 -0.000000307251 -537.430810135964 0.000000015998 -537.430810257814 -0.000000121850 -537.430810262923 -0.000000005110 -537.430810263315 -0.000000000391 -537.430810263354 -0.000000000040 -537.430810263345 0.000000000009 -537.430810263 15 5.356839759640e+02 -2.875319275060e+03 9.891461848994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86586483e-02 -3.24132653e-01 -3.04535430e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021967147 -0.026068344 0.014673941 -0.002019702 0.004437877 0.007434702 0.040517731 0.005770191 0.000791877 0.013709182 0.037636228 -0.013146472 -0.025190897 -0.008776962 -0.001076929 0.045317195 -0.000163005 -0.006618544 0.012145796 -0.006082888 -0.006662306 0.013406112 -0.004824256 0.010826220 -0.017804716 -0.005239924 -0.012950376 -0.016253998 0.010353163 0.024477718 -0.009713170 -0.006138041 -0.009238293 -0.005416681 0.004598606 0.008996402 -0.014228594 0.001626523 0.001591685 -0.000387646 -0.010195435 -0.000213567 0.005513444 0.001355649 0.007038023 -0.001976718 0.008993540 -0.001005999 -0.003295902 -0.003550069 -0.009067011 0.004836859 -0.005139539 -0.008559306 -0.012221218 0.000025127 0.001240113 0.004293083 -0.004244930 0.003741944 -0.000970822 0.002794226 -0.006309148 0.002770691 -0.006645703 -0.000166331 -0.011583767 0.000846434 0.002700608 0.000489662 0.007363907 -0.001879125 0.004851767 -0.002387210 -0.005209346 0.009653318 0.001616543 -0.002818903 -0.004874129 -0.002456167 -0.004496458 -0.002623811 0.003591691 0.005343773 -0.006975918 0.000902767 0.000561107 0.045317195 0.011556236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.454669393956 -537.454683122655 -0.000013728699 -537.454682635322 0.000000487333 -537.454683335149 -0.000000699827 -537.454683342862 -0.000000007713 -537.454683346392 -0.000000003530 -537.454683346767 -0.000000000375 -537.454683346782 -0.000000000015 -537.454683346771 0.000000000011 -537.454683347 9 5.346647021913e+02 -2.838063422205e+03 9.711885393928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -13.997031 -13.986380 -9.956390 -9.922540 -9.920131 -9.907282 -9.904753 -9.902750 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0.688286 0.715613 0.747475 0.767122 0.828440 0.857244 0.893258 0.903164 0.906689 0.921570 0.936593 0.955410 0.968402 1.003909 1.013375 1.033402 1.045794 1.058428 1.074488 1.098354 1.127187 1.129884 1.132687 1.147600 1.178136 1.183663 1.247158 1.262285 1.270130 1.312372 1.327106 1.361771 1.495147 1.535891 1.544771 22.318629 22.475263 22.534292 22.561163 22.564075 22.601895 22.618096 22.642502 22.672190 22.693874 22.785380 31.533187 31.549965 22.047490 22.049007 15.959112 15.957421 15.957116 15.957639 15.954797 15.955814 15.956110 15.954867 15.955843 15.957425 15.954466 1.713923 1.764410 1.506286 1.591913 1.596828 1.626762 1.434449 1.572761 1.400691 1.472842 1.498312 1.384945 0.995307 1.238323 1.118087 1.289377 1.127284 1.377375 1.159915 1.294926 1.225593 1.222442 1.081109 1.066362 1.122901 1.220375 1.076413 1.371984 1.357516 1.468551 1.589840 1.140505 1.203742 1.690858 1.712338 1.454898 1.373658 1.584585 1.469262 1.363745 1.275841 1.393269 1.351469 1.234491 1.271422 1.192885 1.152434 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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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.112457 -0.041349 -0.443846 -0.483745 -0.271363 0.457206 -0.663903 -0.674031 -0.427223 -0.341949 -0.263616 -0.264682 -0.246047 0.254476 0.238023 0.242865 0.227058 0.220165 0.224489 0.236026 0.220610 0.225529 0.220949 0.252253 0.245821 0.279868 0.228824 0.229259 0.230791 0.00000 -9.90728 -9.90475 -9.90275 -9.90165 -9.90127 -9.90082 -9.89576 -9.89529 -0.88518 -0.82659 -0.76912 -0.69414 -0.66896 -0.64239 -0.62947 -0.56610 -0.55401 -0.54034 -0.53575 -0.50060 -0.46050 -0.44315 -0.43815 -0.41636 -0.40275 -0.38883 -0.38573 -0.36999 -0.36620 -0.35267 -0.33637 -0.33019 -0.32702 -0.31591 -0.31289 -0.30844 -0.29437 -0.28378 -0.27956 -0.22108 -0.21821 -0.18856 -0.15736 -0.03453 -0.03297 0.06694 0.07192 0.08799 0.08845 0.09810 0.10279 0.11290 0.11515 0.12136 0.13124 0.13829 0.14357 0.14968 0.15898 0.16719 0.17153 0.18274 0.19212 0.19836 0.20495 0.20999 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15980 0.83028 0.86933 0.85123 0.89555 0.90601 1.10633 0.09799 0.09027 0.33659 1.15938 0.83091 0.83206 0.72699 1.21735 0.88917 0.90766 0.43014 0.05211 0.01814 1.17430 0.81429 0.75074 0.58975 0.82494 0.90317 0.91269 0.08806 0.14163 0.19585 1.17430 0.81432 0.74873 0.59582 0.87976 0.86662 0.89553 0.13278 0.13533 0.18049 1.17444 0.81394 0.73422 0.67089 0.86593 0.79081 0.89704 0.06951 0.01797 0.23557 1.17441 0.81398 0.75695 0.38578 0.90147 0.80123 0.88042 -0.14750 0.11040 -0.15782 1.17428 0.81434 0.73430 0.69133 0.93053 0.83990 0.90841 0.22176 0.13200 0.18635 1.17427 0.81434 0.73218 0.70083 0.93742 0.96029 0.78532 0.21544 0.23146 0.09164 1.17439 0.81405 0.75128 0.55409 0.92015 0.80326 0.89014 0.06450 0.24421 0.20972 1.17439 0.81402 0.75346 0.55246 0.93166 0.79499 0.88618 0.04720 0.20604 0.18955 1.17441 0.81414 0.75422 0.52804 0.92160 0.79636 0.88662 0.06233 0.19413 0.10845 1.17441 0.81412 0.75369 0.53389 0.91759 0.79908 0.88751 -0.00419 0.22511 0.14792 1.17442 0.81417 0.75518 0.53246 0.93415 0.79542 0.87235 0.14012 0.18587 0.03698 0.51230 0.26991 0.51524 0.25221 0.51506 0.24910 0.51245 0.26962 0.51525 0.28873 0.50960 0.27811 0.51261 0.26272 0.51371 0.27223 0.51324 0.26898 0.50989 0.28541 0.51007 0.23146 0.51666 0.25524 0.51274 0.22163 0.51654 0.26033 0.51642 0.26037 0.51615 0.25730 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.143372 -0.063920 -0.395416 -0.423687 -0.270321 0.480670 -0.633195 -0.643188 -0.425779 -0.349941 -0.240296 -0.249130 -0.241127 0.217785 0.232543 0.235840 0.217931 0.196025 0.212291 0.224668 0.214056 0.217783 0.204703 0.258471 0.228092 0.265631 0.223128 0.223206 0.226550 0.00000 -3.15355156e-02 -1.03882021e-01 -4.26736056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0802 -0.2640 -1.0847 1.1192 -75.5853 -77.1555 -75.0202 0.6328 -1.4039 2.3417 0.3350 -1.2352 0.9001 0.6328 -1.4039 2.3417 -35.1641 9.4230 -3.9223 4.2314 15.4374 -2.9130 -5.9834 2.1544 3.6089 -7.5278 -1866.2114 -919.8862 -491.2877 39.9270 5.6971 37.2761 19.3458 -9.6876 34.9562 -504.6934 -402.3824 -235.5861 35.4595 -2.6908 3.7028 0 -537.4546833 3.902E-9 5.694E-5 0.2491013,-0.9183064,0.6692051,0.4704588,-1.0437796,1.7409644 C01 [X(C11H16N2)] -0.0315355 -0.103882 -0.4267361 @ 0.000098197 -0.000046865 -0.000350083 -0.000009186 0.000034452 -0.000006751 -0.000129031 0.000002428 0.000104713 0.000040233 0.000037830 0.000132707 -0.000054973 0.000081063 0.000165711 0.000099678 0.000009209 0.000008653 0.000030934 -0.000051478 -0.000003770 0.000045057 -0.000059486 0.000082141 -0.000069954 -0.000006433 -0.000003884 -0.000115214 0.000012199 0.000027109 0.000020432 -0.000000288 -0.000007884 0.000011684 -0.000014638 -0.000050583 0.000016710 -0.000001059 0.000014446 0.000020270 0.000011190 0.000003204 0.000033996 -0.000007405 -0.000019900 -0.000026790 -0.000016082 -0.000011845 -0.000015035 -0.000034759 -0.000014091 -0.000003867 -0.000008560 -0.000004469 0.000000022 0.000000774 0.000001472 -0.000012060 0.000018027 0.000010922 -0.000005423 0.000021983 0.000011532 -0.000022343 0.000015905 -0.000027324 0.000001329 0.000008422 -0.000001301 -0.000026154 0.000009200 -0.000025534 0.000012318 0.000003594 -0.000001660 0.000038194 -0.000002793 -0.000028731 0.000008999 -0.000005808 -0.000000147 0.000005873 -0.000007754 -0.000001623 0.000006104 -0.000002866 -0.000003032 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000145714 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27641.inp" -scrdir="/scratch/" chk=000145714-Freq.chk nprocshared=8 mem=21GB #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 000145714 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000449 0.000085 0.041613 0.013725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.453017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.7554722387 162 376 162 48 48 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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405468 0.000000 1.502524 3.158443 0.000000 1.506815 3.729605 1.523620 0.000000 1.490321 1.488594 2.528589 2.534829 0.000000 2.472916 2.547469 3.801389 3.260323 1.535803 0.000000 3.739057 1.473496 4.361455 4.888220 2.483256 3.171803 0.000000 2.932682 1.477845 3.883076 4.433760 2.506518 3.093587 2.463186 0.000000 3.731662 3.400040 4.876548 4.265118 2.554687 1.417888 3.436989 4.133769 0.000000 2.888493 3.392610 4.374467 3.683673 2.577775 1.418978 4.230574 3.342171 2.442049 0.000000 4.887803 4.640262 6.135651 5.350592 3.861957 2.462173 4.611615 5.109909 1.413584 2.826259 0.000000 4.274073 4.632120 5.740644 4.894916 3.873503 2.457709 5.228584 4.490609 2.818890 1.412084 2.445013 0.000000 5.109561 5.150050 6.503582 5.618482 4.381305 2.846693 5.391964 5.261269 2.448573 2.452833 1.413983 1.415516 0.000000 2.232981 3.113566 1.098197 2.255535 2.672787 4.099005 4.026858 4.138830 4.950921 4.954870 6.306724 6.306543 6.890366 0.000000 2.206885 3.790117 1.094227 2.280139 3.421330 4.661882 5.076972 4.210980 5.843465 5.022121 7.061798 6.394623 7.301206 1.847840 0.000000 2.211768 4.598269 2.282708 1.094426 3.428107 3.889017 5.845339 5.061996 4.947680 3.949617 5.854936 5.034497 5.896075 3.181169 2.630149 0.000000 2.243468 4.039625 2.251263 1.098889 2.690825 3.239960 4.941335 4.985814 3.906850 3.918203 4.983253 4.987939 5.449545 2.540705 3.173852 1.847716 0.000000 2.173219 2.081127 2.659841 2.674282 1.120057 2.160841 2.569829 3.413797 2.638535 3.440287 4.040747 4.601631 4.846247 2.403680 3.698153 3.715160 2.435414 0.000000 4.274296 2.181480 5.145899 5.415390 2.891896 3.010663 1.117094 2.823652 2.963668 3.985701 3.904485 4.726458 4.696322 4.920628 5.912192 6.312156 5.390433 3.063590 0.000000 4.482861 2.110365 4.952168 5.706913 3.417361 4.190265 1.105446 2.682328 4.505165 5.115603 5.608969 6.109144 6.326093 4.564664 5.506697 6.647599 5.859810 3.545698 1.795970 0.000000 3.959690 2.121511 4.325994 4.831283 2.678701 3.483361 1.106105 3.412849 3.510621 4.751050 4.774282 5.747116 5.761921 3.761474 5.152147 5.875011 4.681731 2.276056 1.799110 1.788654 0.000000 3.802544 2.112380 4.479900 5.282164 3.424599 4.149208 2.724682 1.105564 5.084999 4.433963 6.065918 5.529193 6.259978 4.605950 4.653599 5.929535 5.862875 4.181697 3.205461 2.472932 3.696700 0.000000 3.567586 2.179769 4.746619 5.025076 2.950383 2.969968 2.777599 1.115931 3.852159 2.981583 4.570565 3.862365 4.576896 5.049241 5.149031 5.584780 5.490698 3.891624 2.679617 3.069493 3.810577 1.799483 0.000000 2.485513 2.107667 3.444200 3.958664 2.654614 3.268052 3.400303 1.101547 4.538201 3.212661 5.483472 4.445023 5.448031 3.964265 3.578945 4.401548 4.705971 3.675209 3.812701 3.685607 4.217954 1.793561 1.801226 0.000000 4.066850 3.474050 4.950107 4.495179 2.746687 2.179419 3.185239 4.503089 1.098072 3.437843 2.177329 3.916890 3.441380 4.782159 5.985241 5.328034 3.970255 2.394150 2.808014 4.251548 2.936226 5.332797 4.381989 5.029451 0.000000 2.551631 3.449830 4.011426 3.442092 2.768224 2.168387 4.570304 3.117760 3.428692 1.094887 3.920889 2.186029 3.449646 4.770931 4.449617 3.530502 3.970457 3.777999 4.523971 5.333333 5.170219 4.169636 2.936578 2.643743 4.334537 0.000000 5.846623 5.450677 7.004666 6.221391 4.732404 3.452386 5.183805 6.018185 2.178754 3.922335 1.096106 3.440202 2.180227 7.064926 7.979197 6.764479 5.721619 4.725300 4.394061 6.149825 5.211568 6.911002 5.465565 6.483280 2.504465 5.016888 0.000000 4.920624 5.440895 6.384471 5.516571 4.751566 3.448386 6.139426 5.066859 3.915111 2.175819 3.438844 1.096251 2.179741 7.067516 6.909946 5.468023 5.731055 5.565267 5.651557 6.947850 6.737050 6.060360 4.389977 4.871166 5.013078 2.518468 4.347099 0.000000 6.174101 6.210093 7.571635 6.628391 5.477225 3.942701 6.381997 6.243735 3.442978 3.446113 2.181597 2.183502 1.096011 7.975149 8.353097 6.828356 6.434042 5.920521 5.603196 7.280701 6.756152 7.209831 5.472626 6.428170 4.347488 4.357416 2.514201 2.513557 0.000000 C11H16N2 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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,3,4,6,5,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s2;s2;s6;s6;s9;s10;s11s12;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1325451 0.5971651 0.4988370 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= 6105 NPrTT= 30702 LenC2= 5849 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -537.259289220304 -537.332389326189 -0.073100105886 -537.451455829132 -0.119066502943 -537.450490119671 0.000965709461 -537.454533925860 -0.004043806189 -537.454759428493 -0.000225502632 -537.454774563744 -0.000015135251 -537.454776351163 -0.000001787419 -537.454701629356 0.000074721806 -537.454701885108 -0.000000255752 -537.454701850377 0.000000034731 -537.454701945771 -0.000000095394 -537.454701949494 -0.000000003723 -537.454701949759 -0.000000000265 -537.454701949791 -0.000000000032 -537.454701949779 0.000000000012 -537.454701950 16 5.346645882046e+02 -2.838063221287e+03 9.711884588941e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 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= 6.08D-15 1.11D-09 XBig12= 2.52D+02 7.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 5.12D+01 1.28D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 2.15D-01 5.13D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 4.18D-05 7.43D-04. 42 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 5.75D-09 6.41D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 2.35D-13 3.51D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 2.39D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.380 -4.221 111.529 -1.420 -11.097 114.414 272.716 -11.950 175.405 -3.435 -36.289 223.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.600S 2017-07-21T14:02:37.000+02:00 -13.99703 -13.98638 -9.95639 -9.92253 -9.92012 -9.90729 -9.90476 -9.90276 -9.90166 -9.90127 -9.90082 -9.89576 -9.89530 -0.88517 -0.82659 -0.76912 -0.69414 -0.66897 -0.64239 -0.62947 -0.56610 -0.55401 -0.54034 -0.53576 -0.50060 -0.46050 -0.44315 -0.43815 -0.41636 -0.40275 -0.38883 -0.38573 -0.36999 -0.36620 -0.35267 -0.33637 -0.33018 -0.32702 -0.31592 -0.31289 -0.30844 -0.29437 -0.28378 -0.27956 -0.22108 -0.21821 -0.18856 -0.15736 -0.03453 -0.03297 0.06696 0.07192 0.08800 0.08845 0.09810 0.10279 0.11290 0.11515 0.12136 0.13124 0.13829 0.14357 0.14968 0.15899 0.16719 0.17152 0.18275 0.19211 0.19836 0.20495 0.20998 0.21688 0.22948 0.23165 0.23692 0.24400 0.24693 0.26846 0.26894 0.27487 0.28263 0.29680 0.30030 0.30395 0.31795 0.32473 0.33572 0.34182 0.35142 0.36735 0.36972 0.37187 0.37530 0.39020 0.39614 0.40669 0.41054 0.41494 0.42663 0.44203 0.46237 0.48233 0.48690 0.50353 0.51519 0.53946 0.55276 0.57276 0.58138 0.60853 0.62428 0.63379 0.64635 0.67816 0.68830 0.71562 0.74746 0.76711 0.82845 0.85724 0.89326 0.90316 0.90669 0.92156 0.93659 0.95541 0.96841 1.00391 1.01337 1.03340 1.04578 1.05842 1.07450 1.09836 1.12718 1.12989 1.13268 1.14759 1.17813 1.18366 1.24716 1.26229 1.27013 1.31238 1.32710 1.36178 1.49517 1.53590 1.54475 22.31862 22.47527 22.53429 22.56116 22.56407 22.60189 22.61809 22.64250 22.67219 22.69387 22.78537 31.53319 31.54997 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.143238 -0.063896 -0.395452 -0.423599 -0.270593 0.480782 -0.633193 -0.643244 -0.425850 -0.349952 -0.240325 -0.249057 -0.241122 0.217791 0.232553 0.235815 0.217934 0.195989 0.212304 0.224667 0.214057 0.217784 0.204716 0.258518 0.228082 0.265663 0.223131 0.223178 0.226556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.143238 -0.063896 0.054893 0.030151 -0.074603 0.480782 0.017834 0.037774 -0.197769 -0.084288 -0.017195 -0.025879 -0.014566 0.00000 3.15394804e-02 7.06088416e-02 -4.33622982e-01 1.59379814e+02 -4.22130783e+00 1.11529091e+02 -1.42035041e+00 -1.10971323e+01 1.14413605e+02 -8.6274 -0.0008 -0.0007 -0.0006 6.9242 10.7767 47.4105 65.1634 88.8292 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 47.2563 65.1601 88.7723 99.5544 149.3280 172.6381 227.1765 239.8207 248.7346 293.2199 313.2746 345.5632 369.3123 407.3742 410.5391 480.2872 542.4026 615.7561 634.6949 707.4478 754.6748 761.9152 816.8649 831.3284 848.8550 852.1221 857.6533 925.2845 977.1813 982.0680 987.8104 991.2422 995.1336 1023.2080 1030.7211 1043.0546 1069.9382 1074.1203 1078.6436 1091.1386 1122.8595 1137.8022 1144.0120 1170.2009 1182.2742 1190.0648 1196.3066 1256.2107 1269.9207 1292.1042 1334.5980 1352.0353 1385.8107 1413.3568 1434.9646 1438.9345 1456.0968 1462.4302 1472.8257 1477.8292 1478.3552 1482.1123 1495.1713 1590.3295 1609.6811 2855.7500 2880.2928 2895.4528 3009.2099 3025.9327 3058.8258 3065.6087 3070.0186 3100.1981 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6.0719 1.3420 1.3952 2.6005 1.3149 1.3595 1.4342 2.4450 1.5596 1.3714 1.3890 9.0223 9.2687 5.1975 5.1475 5.2020 5.7426 5.8250 5.7941 6.0929 5.8903 6.2177 6.1868 6.2403 6.3274 6.4113 6.4836 6.5834 6.6593 0.1221 1.9009 1.5869 1.0591 1.1534 0.7412 2.6674 0.5045 1.4753 0.0734 0.3210 20.0867 1.9648 0.7450 5.0151 10.2174 9.3419 0.1439 15.2301 51.8965 36.1750 10.6067 8.3803 13.8273 5.5316 6.5529 0.0572 6.5465 0.8749 14.9450 21.6540 27.5571 0.3636 41.2056 46.6705 6.2547 6.2261 9.5398 11.8308 3.6354 4.5487 0.9942 2.9258 0.6520 3.5003 7.4974 10.6859 36.8133 3.2564 34.3806 21.5247 7.3138 2.1284 13.3867 5.6252 13.0643 14.6590 5.1633 22.0304 7.4528 3.7918 5.8997 14.6698 1.3904 4.5597 58.4756 72.7049 105.9127 52.5797 52.9666 30.3121 36.3502 35.0164 12.3721 10.4734 0.4007 28.6213 29.9415 18.3341 2.9141 38.5373 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.03 0.01 0.00 -0.04 -0.02 0.01 0.07 -0.04 -0.02 0.07 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.08 -0.03 -0.12 0.12 0.07 -0.06 0.02 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