Gaussian 09 GINC-KIMIK2070 CBGUSER 000018882 EM64L-G09RevD.01 25-Apr-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 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26250.inp" -scrdir="/scratch/" chk=000018882.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 000018882 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 12 12 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 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 0 0 2 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 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 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 5 5 9 10 20 8 15 16 13 7 8 10 9 11 17 18 12 19 13 21 14 22 14 23 24 25 26 27 28 29 1.2544 1.2545 1.3766 1.3691 1.0107 1.4653 1.4615 1.4615 1.4207 1.423 1.4769 1.3759 1.3966 1.4091 1.0973 1.0986 1.3995 1.0811 1.3996 1.0863 1.3977 1.0849 1.3935 1.088 1.0974 1.0941 1.0963 1.0961 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 15 1 1 2 7 7 8 6 6 9 4 4 4 6 6 17 3 3 7 3 3 6 7 7 13 9 9 14 5 5 11 12 12 13 4 4 4 24 24 25 4 4 4 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 20 20 15 16 16 2 13 13 8 10 10 9 11 11 6 17 18 17 18 18 7 12 12 6 19 19 13 21 21 14 22 22 11 14 14 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.1882 124.8687 124.9431 110.3489 110.3574 110.5638 122.0867 118.959 118.9542 126.5426 107.7197 125.7376 107.0616 134.1667 118.7717 109.8994 109.8522 111.2488 109.2853 110.1408 106.3401 107.1107 130.2375 122.6518 107.9198 120.3314 131.748 119.1989 118.8822 121.9188 117.5573 121.4311 121.0116 119.532 119.6833 120.7847 121.0356 117.2542 121.7102 110.0418 112.3262 112.7894 104.3399 107.1284 109.7526 112.2173 110.6088 110.6357 108.3433 108.3541 106.474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 20 9 9 20 20 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 7 7 7 7 21 21 9 9 22 22 5 5 11 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 7 12 6 19 6 19 6 17 18 6 17 18 24 25 26 24 25 26 27 28 29 27 28 29 11 14 11 14 9 11 9 11 4 17 18 4 17 18 3 19 3 19 3 12 3 12 13 21 13 21 14 22 14 22 5 14 5 14 13 23 13 23 12 23 12 23 0.0034 179.9948 179.957 -0.0516 0.0146 179.7355 -179.939 -0.218 -60.0046 179.7217 62.2487 177.502 57.2282 -60.2448 -170.7401 73.4865 -51.1816 -48.3678 -164.1412 71.1907 61.9486 -59.1685 -176.9017 -60.4187 178.4643 60.731 179.9585 -0.0053 -0.0589 179.9774 179.9372 -0.0892 0.0283 -179.9981 -89.8946 30.7221 147.1972 89.9985 -149.3848 -32.9097 -0.0263 -179.7035 -179.9361 0.3866 -0.0193 179.9885 -179.9977 0.0101 -179.9781 0.1239 -0.0069 -179.9049 -179.9951 0.009 -0.0048 179.9993 -179.9645 -0.0012 -0.0698 179.8936 -0.0036 179.9959 179.9923 -0.0082 179.9699 -0.0296 0.0066 -179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 6805 LenP2D= 22892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00405 0.00833 0.00881 0.01416 0.01654 0.01921 0.01954 0.01982 0.02025 0.02054 0.02093 0.02106 0.02134 0.02149 0.02264 0.02352 0.02802 0.04000 0.05190 0.06679 0.07029 0.07098 0.07428 0.07552 0.09740 0.10336 0.13354 0.13578 0.15854 0.15966 0.16000 0.16001 0.16004 0.16008 0.16017 0.16063 0.16169 0.16666 0.18063 0.18951 0.22202 0.22780 0.22824 0.24054 0.24701 0.24872 0.24957 0.25012 0.25083 0.25988 0.33861 0.33922 0.33992 0.34069 0.34145 0.34175 0.34338 0.34442 0.35054 0.35140 0.35343 0.35410 0.35904 0.36863 0.37150 0.38634 0.38957 0.40248 0.41279 0.41739 0.44060 0.45493 0.45874 0.46383 0.46422 0.47485 0.50085 0.51401 0.78715 0.81562 RFO step: Lambda=-2.15475861D-07. 1 2 0.00088242 0.00000038 0.00000066 0.00000062 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 D63 D64 D65 D66 D67 D68 2.44789 2.44446 2.63235 2.66004 1.92341 2.80676 2.79003 2.78999 2.79174 2.75001 2.84936 2.63004 2.72852 2.66962 2.09561 2.12145 2.67453 2.05707 2.66215 2.06400 2.65031 2.06905 2.69660 2.06468 2.08659 2.08487 2.11724 2.11691 2.08797 2.08665 1.90714 2.19016 2.18587 1.97202 1.95292 1.96044 2.15449 2.06184 2.06686 2.21415 1.85682 2.21054 1.87725 2.32134 2.08457 1.97060 1.86275 1.95526 1.90863 1.90389 1.85858 1.86715 2.28046 2.13557 1.91640 2.11033 2.25644 2.04929 2.11858 2.11510 2.05549 2.12442 2.10328 2.07048 2.06210 2.15060 2.09080 2.12103 2.07134 1.91007 1.91679 1.97253 1.88762 1.88798 1.88679 1.97949 1.91676 1.91145 1.88614 1.88318 1.88420 -0.00217 3.14157 -3.14030 0.00343 0.00357 3.14080 -3.14146 -0.00424 -1.11829 3.06737 1.03952 2.93146 0.83394 -1.19391 3.05642 0.98677 -1.12160 -0.99726 -3.06691 1.10790 1.12446 -0.98778 -3.05408 -1.11513 3.05581 0.98952 3.13320 -0.00383 -0.00888 3.13726 -3.08031 0.06972 0.00204 -3.13111 -0.88371 1.18731 -3.06962 2.32874 -1.88342 0.14284 -0.00341 -3.14016 3.07910 -0.05765 0.00007 3.13974 3.13458 -0.00894 -3.13933 0.02447 0.01151 -3.10788 3.14031 -0.00121 0.00114 -3.14037 3.13922 -0.00717 -0.02453 3.11226 0.00352 -3.14153 -3.13815 -0.00001 3.13631 -0.00192 -0.00051 -3.13874 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00007 0.00000 -0.00001 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00009 -0.00006 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00012 -0.00001 -0.00008 -0.00007 0.00003 -0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00007 0.00010 0.00021 -0.00007 0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00013 -0.00006 0.00011 0.00002 -0.00001 0.00008 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00006 -0.00008 0.00024 -0.00016 0.00003 0.00000 -0.00002 -0.00004 -0.00006 0.00010 -0.00006 0.00021 -0.00014 -0.00009 -0.00006 -0.00003 0.00021 0.00006 -0.00007 -0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00008 0.00088 0.00040 0.00036 -0.00012 -0.00067 -0.00040 -0.00016 0.00012 0.00011 0.00020 0.00008 -0.00021 -0.00012 -0.00023 -0.00044 -0.00061 -0.00045 -0.00018 -0.00034 -0.00019 0.00001 0.00007 -0.00004 -0.00016 -0.00010 -0.00021 -0.00003 -0.00002 -0.00008 -0.00007 0.00014 -0.00012 0.00036 0.00010 -0.00024 -0.00038 -0.00028 -0.00051 -0.00065 -0.00055 0.00017 -0.00013 0.00040 0.00010 -0.00076 -0.00033 -0.00054 -0.00011 0.00041 0.00027 0.00012 -0.00002 0.00059 0.00027 0.00005 -0.00027 -0.00006 -0.00008 0.00008 0.00007 0.00000 -0.00017 0.00032 0.00015 0.00000 0.00017 0.00001 0.00018 -0.00007 -0.00009 -0.00010 -0.00003 -0.00003 0.00015 0.00014 -0.00003 -0.00006 -0.00005 0.00002 0.00004 -0.00011 -0.00004 -0.00003 -0.00020 0.00001 -0.00003 0.00018 -0.00011 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00005 -0.00014 -0.00004 -0.00004 0.00007 -0.00001 -0.00006 -0.00016 0.00001 -0.00032 0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00008 0.00001 0.00003 -0.00004 -0.00005 0.00002 -0.00015 0.00024 -0.00001 -0.00003 0.00000 -0.00013 0.00013 -0.00009 0.00003 0.00006 -0.00009 0.00035 -0.00025 -0.00002 -0.00011 0.00013 -0.00011 0.00000 0.00011 -0.00011 0.00029 -0.00019 0.00022 -0.00002 0.00000 -0.00003 -0.00009 -0.00009 0.00018 -0.00022 -0.00010 0.00009 0.00004 0.00002 0.00002 -0.00008 0.00084 0.00074 0.00045 -0.00027 -0.00037 -0.00109 -0.00061 -0.00089 -0.00078 -0.00005 -0.00033 -0.00022 0.00140 0.00132 0.00144 0.00101 0.00093 0.00105 -0.00029 -0.00036 -0.00019 0.00018 0.00011 0.00028 0.00037 0.00035 -0.00018 -0.00020 0.00042 0.00014 0.00072 0.00045 0.00149 0.00164 0.00174 0.00114 0.00129 0.00138 -0.00072 0.00008 -0.00042 0.00037 -0.00046 -0.00037 -0.00023 -0.00014 0.00050 0.00044 0.00020 0.00014 0.00010 0.00016 -0.00001 0.00005 -0.00014 -0.00012 -0.00007 -0.00005 0.00010 0.00020 0.00003 0.00014 -0.00001 -0.00011 -0.00003 -0.00014 0.00001 0.00000 -0.00011 -0.00002 -0.00003 0.00013 0.00010 0.00003 0.00006 -0.00006 -0.00006 -0.00003 -0.00009 -0.00008 -0.00005 -0.00017 -0.00002 -0.00003 0.00013 -0.00011 -0.00003 0.00001 0.00000 -0.00001 -0.00009 -0.00003 0.00001 -0.00012 -0.00005 -0.00005 0.00002 0.00004 -0.00007 -0.00022 0.00011 -0.00011 -0.00007 0.00004 0.00003 -0.00011 0.00004 0.00010 -0.00003 0.00001 0.00002 -0.00018 -0.00004 -0.00005 0.00026 -0.00001 0.00005 0.00003 -0.00013 0.00010 -0.00006 0.00005 0.00001 -0.00017 0.00059 -0.00041 0.00001 -0.00011 0.00010 -0.00015 -0.00006 0.00021 -0.00017 0.00050 -0.00033 0.00013 -0.00008 -0.00003 0.00018 -0.00003 -0.00016 0.00013 -0.00020 -0.00011 0.00006 0.00003 0.00010 0.00090 0.00032 0.00120 0.00063 -0.00022 -0.00067 -0.00053 -0.00097 -0.00050 -0.00069 -0.00070 -0.00026 -0.00045 -0.00045 0.00096 0.00071 0.00099 0.00083 0.00058 0.00087 -0.00028 -0.00030 -0.00024 0.00002 0.00000 0.00007 0.00034 0.00032 -0.00026 -0.00027 0.00055 0.00002 0.00108 0.00055 0.00125 0.00127 0.00146 0.00063 0.00064 0.00083 -0.00054 -0.00005 -0.00003 0.00047 -0.00122 -0.00070 -0.00077 -0.00025 0.00090 0.00071 0.00032 0.00012 0.00069 0.00043 0.00003 -0.00022 -0.00020 -0.00019 0.00000 0.00002 0.00010 0.00003 0.00035 0.00028 -0.00001 0.00005 -0.00002 0.00004 2.44790 2.44446 2.63224 2.66002 1.92339 2.80689 2.79013 2.79001 2.79180 2.74995 2.84930 2.63001 2.72843 2.66954 2.09557 2.12128 2.67451 2.05705 2.66228 2.06389 2.65028 2.06907 2.69659 2.06467 2.08651 2.08484 2.11725 2.11678 2.08792 2.08660 1.90717 2.19021 2.18581 1.97180 1.95304 1.96033 2.15442 2.06188 2.06689 2.21404 1.85686 2.21064 1.87722 2.32135 2.08459 1.97042 1.86271 1.95521 1.90889 1.90387 1.85863 1.86719 2.28033 2.13567 1.91634 2.11038 2.25645 2.04912 2.11917 2.11469 2.05550 2.12430 2.10338 2.07033 2.06204 2.15081 2.09063 2.12154 2.07101 1.91020 1.91671 1.97250 1.88780 1.88795 1.88662 1.97962 1.91657 1.91134 1.88620 1.88321 1.88430 -0.00127 -3.14130 -3.13910 0.00406 0.00335 3.14013 3.14120 -0.00521 -1.11879 3.06668 1.03882 2.93121 0.83349 -1.19437 3.05738 0.98748 -1.12061 -0.99643 -3.06633 1.10876 1.12418 -0.98808 -3.05431 -1.11510 3.05582 0.98959 3.13354 -0.00351 -0.00914 3.13699 -3.07976 0.06974 0.00312 -3.13056 -0.88246 1.18858 -3.06816 2.32937 -1.88278 0.14367 -0.00395 -3.14021 3.07908 -0.05718 -0.00115 3.13904 3.13380 -0.00919 -3.13842 0.02518 0.01183 -3.10776 3.14100 -0.00077 0.00118 -3.14059 3.13902 -0.00736 -0.02452 3.11228 0.00362 -3.14150 -3.13780 0.00027 3.13630 -0.00187 -0.00053 -3.13870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.003891 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.931573e-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 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 5 5 9 10 20 8 15 16 13 7 8 10 9 11 17 18 12 19 13 21 14 22 14 23 24 25 26 27 28 29 1.2954 1.2936 1.393 1.4076 1.0178 1.4853 1.4764 1.4764 1.4773 1.4552 1.5078 1.3918 1.4439 1.4127 1.1089 1.1226 1.4153 1.0886 1.4087 1.0922 1.4025 1.0949 1.427 1.0926 1.1042 1.1033 1.1204 1.1202 1.1049 1.1042 -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 = -0.0001|-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 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 9 9 10 8 8 15 1 1 2 7 7 8 6 6 9 4 4 4 6 6 17 3 3 7 3 3 6 7 7 13 9 9 14 5 5 11 12 12 13 4 4 4 24 24 25 4 4 4 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 20 20 15 16 16 2 13 13 8 10 10 9 11 11 6 17 18 17 18 18 7 12 12 6 19 19 13 21 21 14 22 22 11 14 14 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.2713 125.4871 125.2413 112.9885 111.8943 112.3249 123.443 118.1346 118.4224 126.8614 106.388 126.6544 107.5587 133.0029 119.4368 112.9069 106.7276 112.0279 109.3563 109.0848 106.4889 106.98 130.6605 122.3594 109.8017 120.913 129.2848 117.4156 121.3855 121.1864 117.7708 121.7201 120.509 118.6296 118.1496 123.2202 119.794 121.5263 118.6793 109.439 109.8238 113.0176 108.1526 108.1735 108.1049 113.4166 109.8225 109.5181 108.0679 107.8985 107.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 20 20 9 9 20 20 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 7 7 7 7 21 21 9 9 22 22 5 5 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 7 12 6 19 6 19 6 17 18 6 17 18 24 25 26 24 25 26 27 28 29 27 28 29 11 14 11 14 9 11 9 11 4 17 18 4 17 18 3 19 3 19 3 12 3 12 13 21 13 21 14 22 14 22 5 14 5 14 13 23 13 23 12 23 12 -0.1242 -180.0014 -179.9262 0.1966 0.2048 179.9543 180.0074 -0.2431 -64.0733 175.7471 59.5599 167.9606 47.781 -68.4062 175.1201 56.5379 -64.2631 -57.1388 -175.7211 63.4779 64.4269 -56.5959 -174.9858 -63.892 175.0852 56.6953 179.5194 -0.2197 -0.509 179.7518 -176.4889 3.9949 0.1168 -179.3994 -50.6329 68.0281 -175.876 133.4272 -107.9117 8.1841 -0.1953 -179.9177 176.4196 -3.3028 0.0042 179.8939 179.5979 -0.5123 -179.8702 1.402 0.6594 -178.0684 179.9265 -0.0692 0.0655 -179.9301 179.8641 -0.4109 -1.4054 178.3196 0.2017 -179.9964 -179.8026 -0.0007 179.6973 -0.1102 -0.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195264 0.000000 6.288252 6.199722 0.000000 7.272276 5.878816 4.364587 0.000000 1.254376 1.254536 5.540140 6.085962 0.000000 6.106973 5.246758 2.219599 2.408630 5.035061 0.000000 4.728015 4.128421 2.230864 3.341968 3.721612 1.423047 0.000000 6.841987 5.535413 3.651265 1.465277 5.652119 1.476916 2.590205 0.000000 4.911989 4.920291 1.376567 4.414336 4.184703 2.267560 1.396614 3.703392 0.000000 6.903454 6.372814 1.369101 3.296926 5.965162 1.375866 2.260508 2.539293 2.251706 0.000000 3.570358 2.720526 3.557501 3.879018 2.436655 2.608574 1.409052 3.288892 2.414611 3.655277 0.000000 4.118046 4.734847 2.518414 5.634823 3.722016 3.611935 2.453205 4.988266 1.399498 3.621813 2.830464 0.000000 2.305966 2.306045 4.121437 5.205938 1.420678 3.812581 2.422472 4.667311 2.764046 4.612708 1.399576 2.429806 0.000000 2.720449 3.566025 3.722954 5.941741 2.433291 4.194105 2.800377 5.356147 2.392122 4.597347 2.428383 1.397746 1.393500 0.000000 8.124565 6.994285 4.199904 1.461491 7.019096 2.834618 3.913374 2.402568 4.613570 3.113722 4.765083 5.877523 5.982789 6.449539 0.000000 8.210453 6.541726 5.764122 1.461450 6.983313 3.706799 4.630925 2.402660 5.802053 4.613978 4.949046 7.003748 6.296282 7.191017 2.402553 0.000000 6.399305 4.879864 4.287097 2.107886 5.170998 2.110896 2.749906 1.097314 4.043914 3.360955 3.004467 5.176111 4.385976 5.288281 3.357939 2.629996 0.000000 7.790291 6.502319 4.005410 2.126236 6.613321 2.122659 3.414241 1.098634 4.342025 2.728786 4.242877 5.687399 5.595380 6.192383 2.691509 2.675611 1.757677 0.000000 7.984226 7.413869 2.130320 3.620609 7.041490 2.245609 3.327158 2.984263 3.265572 1.081131 4.706366 4.587187 5.693666 5.643225 3.107686 4.792701 3.931903 2.809429 0.000000 6.901865 7.042850 1.010705 5.243706 6.279839 3.192586 3.205886 4.579792 2.123033 2.116859 4.474801 2.868384 4.863832 4.222600 4.886397 6.640395 5.262599 4.820267 2.496164 0.000000 3.940071 2.447108 4.385715 3.571718 2.692582 2.926098 2.155054 3.090488 3.394636 4.192488 1.086339 3.916672 2.178688 3.422272 4.716336 4.378479 2.524105 4.073585 5.162869 5.356782 0.000000 4.778038 5.694680 2.857197 6.511006 4.598052 4.436130 3.436354 5.874837 2.172367 4.154873 3.915378 1.084915 3.415731 2.166403 6.581791 7.918587 6.151652 6.487028 4.985342 2.818945 5.001570 0.000000 2.443117 3.934227 4.626520 6.997192 2.686680 5.276673 3.888033 6.441153 3.368061 5.611041 3.423367 2.128408 2.172388 1.087961 7.484153 8.234463 6.341155 7.276575 6.633121 4.979775 4.337783 2.455209 0.000000 8.739996 7.553801 5.159858 2.107056 7.650204 3.874196 4.829869 3.354882 5.527234 4.159104 5.542136 6.712937 6.711828 7.217018 1.097449 2.566649 4.190825 3.645751 4.106300 5.794414 5.410830 7.402660 8.214503 0.000000 7.677776 6.820085 3.485516 2.132601 6.663822 2.634409 3.503941 2.795973 3.937673 2.651026 4.470202 5.129419 5.534825 5.807395 1.094133 3.357886 3.774681 3.237481 2.760408 4.092751 4.653116 5.742339 6.799021 1.730987 0.000000 8.893626 7.778654 4.347713 2.139899 7.779932 3.123600 4.415910 2.628194 5.012866 3.108153 5.420988 6.358195 6.673152 7.066521 1.096331 2.785610 3.653341 2.450884 2.749974 4.931791 5.403387 6.992294 8.119649 1.764947 1.791607 0.000000 9.069622 7.420993 6.065771 2.132792 7.833861 4.075193 5.203369 2.701326 6.299195 4.789752 5.686640 7.587498 7.071204 7.899130 2.690691 1.096133 3.024893 2.507188 4.750490 6.879631 5.169226 8.454397 8.968388 2.898170 3.749730 2.626062 0.000000 7.836667 5.989814 6.188513 2.112856 6.592417 4.007647 4.722388 2.655177 6.024295 5.118200 4.761889 7.135175 6.085005 7.134976 3.361952 1.095851 2.406169 3.027034 5.441840 7.130280 3.996644 8.122379 8.149582 3.591444 4.207523 3.777893 1.777205 0.000000 8.676703 7.005961 6.444319 2.113128 7.482461 4.515158 5.347608 3.362931 6.469557 5.353794 5.596145 7.614120 6.869476 7.764657 2.669480 1.095771 3.628538 3.695875 5.504256 7.285104 5.018270 8.510621 8.772504 2.361205 3.592204 3.192386 1.777260 1.755748 0.000000 0.8637216 0.3299322 0.2506821 -9.95604 -9.95558 -9.94661 -9.92610 -9.92569 -9.92402 -9.92101 -9.91863 -9.90913 -9.90745 -9.90679 -1.12875 -0.95804 -0.93794 -0.85459 -0.81274 -0.75178 -0.73905 -0.68664 -0.65286 -0.65046 -0.64258 -0.58119 -0.56200 -0.54098 -0.52309 -0.50406 -0.47482 -0.47466 -0.46036 -0.44171 -0.43531 -0.42618 -0.42035 -0.40946 -0.40409 -0.40076 -0.38668 -0.37043 -0.35928 -0.35131 -0.33196 -0.32767 -0.32463 -0.31959 -0.31290 -0.26786 -0.25245 -0.24490 -0.23453 -0.21869 -0.20104 -0.16829 -0.11373 -0.06303 -0.00882 0.00762 0.03353 0.07581 0.08716 0.09219 0.10610 0.10850 0.11676 0.12137 0.12354 0.13806 0.14127 0.14405 0.15342 0.15960 0.16459 0.17610 0.18057 0.18963 0.19698 0.20192 0.21790 0.22057 0.22971 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0.83370 -0.05994 -0.00215 0.18142 1.17430 0.81408 0.75559 0.50781 0.89352 0.90459 0.82847 0.19698 0.10610 0.24022 1.17432 0.81390 0.74984 0.60291 0.90941 0.96720 0.75267 0.17821 0.21811 0.20885 1.17429 0.81412 0.74546 0.53240 0.90647 0.94263 0.79970 0.00196 0.15965 0.24291 1.17424 0.81393 0.76490 0.30672 0.87892 0.87683 0.87949 -0.13603 -0.16260 0.20140 1.17432 0.81405 0.75089 0.56122 0.96067 0.90380 0.77429 0.15643 0.08802 0.21937 1.17424 0.81431 0.73417 0.68591 0.89732 0.89754 0.90868 0.18850 0.16609 0.18570 1.17425 0.81429 0.73651 0.67108 0.90273 0.85401 0.94420 0.18762 0.12467 0.22704 0.51924 0.24791 0.51956 0.28034 0.51717 0.20190 0.49685 0.19055 0.51053 0.19520 0.51830 0.24193 0.51039 0.20428 0.51646 0.25656 0.51711 0.22828 0.51839 0.29669 0.51838 0.29097 0.51708 0.25087 0.51675 0.24793 6.5423 6.0024 -0.2977 8.8836 -102.8001 -83.1688 -95.1431 -9.6489 -0.5886 3.0102 -9.0961 10.5352 -1.4391 -9.6489 -0.5886 3.0102 80.0162 83.0554 -0.0311 23.8649 47.5797 -0.7141 -14.0632 -3.7626 4.9575 -1.5918 -4157.6210 -1262.0668 -249.1710 -115.2213 28.7897 15.5130 8.8269 5.8545 -9.9260 -888.1417 -665.3655 -289.7277 -7.4155 -15.0039 20.6140 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279946 0.000000 6.368962 6.298762 0.000000 6.729724 5.107886 4.695358 0.000000 1.295368 1.293553 5.617568 5.466542 0.000000 6.200385 5.312912 2.290361 2.494581 5.102241 0.000000 4.790856 4.180970 2.280329 3.156234 3.763372 1.455244 0.000000 6.957276 5.603399 3.752487 1.485274 5.733705 1.507814 2.650246 0.000000 4.976245 5.009887 1.392980 4.471552 4.248058 2.338864 1.443872 3.805197 0.000000 6.982170 6.442640 1.407634 3.704912 6.026573 1.391755 2.279820 2.591534 2.283882 0.000000 3.646047 2.769798 3.611587 3.342125 2.482226 2.630163 1.412703 3.328689 2.466866 3.676010 0.000000 4.166184 4.827815 2.551983 5.596732 3.782298 3.693697 2.505063 5.098860 1.415302 3.674012 2.895902 0.000000 2.380177 2.382209 4.141595 4.707710 1.477326 3.832019 2.411016 4.712976 2.771006 4.618940 1.408749 2.447871 0.000000 2.763798 3.659505 3.760066 5.682859 2.491560 4.266673 2.841652 5.457877 2.412417 4.643566 2.494697 1.402484 1.426978 0.000000 7.177524 5.761276 4.824306 1.476421 6.000706 3.023522 3.659393 2.469556 4.726138 3.911071 3.980438 5.815966 5.195040 6.005243 0.000000 7.648369 5.741339 6.064589 1.476397 6.358892 3.795518 4.492269 2.453813 5.858674 4.975702 4.484793 6.963129 5.827835 6.939485 2.452668 0.000000 6.955258 5.492902 4.279151 2.093788 5.721358 2.147481 3.015315 1.108950 4.213896 3.222352 3.466885 5.418152 4.821018 5.656948 3.394656 2.568130 0.000000 8.036668 6.721164 4.071808 2.171881 6.829772 2.154230 3.534966 1.122624 4.467284 2.710760 4.393206 5.844028 5.751038 6.376589 2.768046 2.818954 1.787946 0.000000 8.070718 7.481498 2.177331 4.197549 7.107255 2.245098 3.349576 3.004227 3.308435 1.088557 4.726798 4.654679 5.706575 5.701590 4.296159 5.322120 3.643484 2.689535 0.000000 6.996059 7.158487 1.017827 5.659145 6.373906 3.265891 3.266378 4.682089 2.150000 2.161211 4.544016 2.916324 4.902313 4.273711 5.685728 7.023118 5.206794 4.868350 2.556236 0.000000 3.992984 2.452191 4.470054 2.827936 2.706679 2.977073 2.189939 3.156963 3.469357 4.246807 1.092223 3.987680 2.184272 3.481984 3.664346 3.724598 3.168311 4.273148 5.212155 5.451252 0.000000 4.822470 5.795208 2.901307 6.581171 4.663678 4.534386 3.502170 6.001211 2.198035 4.227126 3.990795 1.094896 3.445946 2.173685 6.707069 7.973892 6.347654 6.644204 5.078192 2.878991 5.082516 0.000000 2.396425 3.957339 4.706448 6.704366 2.670538 5.358946 3.932905 6.538039 3.420819 5.688558 3.461555 2.182472 2.174038 1.092583 6.993502 7.927267 6.704652 7.467676 6.728927 5.087952 4.353544 2.529665 0.000000 7.195606 5.666601 5.733369 2.117574 6.049403 3.982317 4.367165 3.415613 5.465694 4.938720 4.381875 6.400052 5.475692 6.395167 1.104178 2.681200 4.202970 3.792673 5.378897 6.598286 3.910879 7.317327 7.301548 0.000000 6.679156 5.580307 4.041759 2.121750 5.590074 2.651988 3.088298 2.699965 3.931672 3.351190 3.565100 4.964871 4.641285 5.256197 1.103267 3.403571 3.716336 3.080170 3.850140 4.853783 3.542020 5.789937 6.229611 1.787587 0.000000 8.258768 6.866057 5.198765 2.174562 7.086058 3.508515 4.434250 2.816261 5.375985 4.124229 4.964128 6.568303 6.205581 6.919590 1.120398 2.792507 3.778989 2.648601 4.223256 5.964432 4.697764 7.382305 7.932085 1.801722 1.800206 0.000000 8.707936 6.848354 6.463221 2.179264 7.419488 4.250420 5.203921 2.803699 6.479974 5.229228 5.413917 7.690558 6.791698 7.815490 2.801559 1.120218 2.985099 2.709516 5.349454 7.357276 4.750303 8.648514 8.838775 3.129520 3.818637 2.678033 0.000000 7.519141 5.536357 6.296956 2.122953 6.228432 4.016597 4.608505 2.680692 6.010551 5.252391 4.476232 7.064151 5.788817 6.958903 3.404677 1.104907 2.311860 3.167251 5.648558 7.273598 3.643350 8.097555 7.922020 3.670265 4.227679 3.813901 1.800961 0.000000 7.668353 5.653653 6.804021 2.118578 6.408751 4.593309 5.083770 3.405308 6.465912 5.812685 4.846425 7.454134 6.080523 7.278043 2.678998 1.104208 3.576628 3.828491 6.222402 7.773218 3.973016 8.488652 8.198980 2.431523 3.670979 3.116099 1.798465 1.786720 0.000000 0.7039403 0.3810990 0.2631768 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6840 LenP2D= 22949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.06D-04 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= 184 184 184 184 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.240457578857 -740.282967088164 -0.042509509306 -738.333695452326 1.949271635838 -740.358887185103 -2.025191732776 -739.101182688236 1.257704496866 -740.555407952638 -1.454225264402 -740.438118052585 0.117289900053 -740.583073617497 -0.144955564912 -740.617201371305 -0.034127753808 -740.617845476089 -0.000644104783 -740.618151991958 -0.000306515870 -740.618172546688 -0.000020554729 -740.618174559526 -0.000002012838 -740.618204827040 -0.000030267514 -740.618202499520 0.000002327520 -740.618205674985 -0.000003175465 -740.618205771301 -0.000000096316 -740.618205919353 -0.000000148051 -740.618205942841 -0.000000023489 -740.618205943732 -0.000000000891 -740.618205943809 -0.000000000076 -740.618205943840 -0.000000000031 -740.618205943830 0.000000000010 -740.618205944 23 7.383958903580e+02 -3.870922041127e+03 1.320389180725e+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. 2.57392973e+00 2.36154012e+00 -1.17119487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 -0.048925302 0.018897017 0.011873675 0.019122535 -0.048467357 -0.011821723 -0.011990594 0.030214025 0.007926754 0.000544217 -0.006553252 0.005992314 0.003516332 0.001519050 -0.000317522 0.013351298 -0.011136232 -0.012993499 -0.010439329 -0.023887240 -0.001501639 -0.007975410 -0.003650720 -0.000482814 -0.011623559 0.026252599 0.006851525 0.011024350 -0.000313523 -0.005513443 0.013011881 -0.008004954 -0.003919766 -0.003815039 -0.000913076 0.000436381 0.028506499 0.006003962 -0.004135733 -0.012240782 0.031859633 0.007597115 0.000384660 -0.005197894 0.019851328 -0.004558245 -0.009810308 0.004736171 -0.001808707 -0.006402146 -0.001308455 0.011666447 0.004414327 -0.008298809 0.005161860 -0.001425942 -0.001564380 -0.000620131 0.006596181 0.001228046 -0.003560591 -0.006130319 0.000317753 -0.003086583 0.005807692 0.001552928 -0.004767717 -0.005123257 0.000032307 0.002994920 -0.005753336 0.002154205 -0.004646172 0.005207021 -0.002766195 0.009918067 0.008295200 -0.008217861 0.012618786 0.001295400 -0.008662573 -0.004031643 -0.002556698 -0.004197024 0.002267951 -0.001035851 0.005150934 0.048925302 0.012348073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -740.640787077495 -740.640826418212 -0.000039340717 -740.640825619909 0.000000798303 -740.640856489377 -0.000030869468 -740.640851298032 0.000005191346 -740.640856779558 -0.000005481526 -740.640856867735 -0.000000088177 -740.640856940998 -0.000000073263 -740.640856942331 -0.000000001334 -740.640856942361 -0.000000000030 -740.640856942386 -0.000000000025 -740.640856942422 -0.000000000036 -740.640856942 12 7.371823537689e+02 -3.851377355521e+03 1.311558241701e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13275 0.85884 0.98945 0.92907 0.89489 1.35485 1.03884 0.20742 0.44918 0.36921 1.13275 0.85884 0.99014 0.92782 1.27085 0.95328 1.06443 0.40614 0.23261 0.38032 1.15912 0.83116 0.82684 0.72497 0.98456 0.99779 1.13951 0.13820 0.15876 0.43895 1.15941 0.83094 0.83384 0.72663 1.19069 0.91934 0.89654 0.40157 0.08287 0.04819 1.15967 0.83046 0.89343 0.65547 0.96455 0.98145 0.96019 0.11073 0.12883 0.30304 1.17431 0.81395 0.74850 0.37241 0.88621 0.90344 0.82248 -0.20444 -0.15159 0.21578 1.17430 0.81378 0.74659 0.51185 0.90372 0.90601 0.81802 -0.07707 -0.13258 0.21182 1.17431 0.81414 0.72781 0.68611 0.91546 0.86062 0.86718 0.19964 0.12634 0.12723 1.17434 0.81392 0.76170 0.31916 0.90040 0.86936 0.81908 -0.06930 -0.00093 0.18471 1.17436 0.81414 0.75239 0.53382 0.85695 0.90839 0.83008 0.19211 0.12057 0.25296 1.17436 0.81388 0.75231 0.61291 0.90081 0.97527 0.74108 0.13971 0.22596 0.20129 1.17432 0.81415 0.74496 0.53915 0.89510 0.94078 0.79943 0.01438 0.14387 0.23953 1.17436 0.81396 0.76277 0.37194 0.88533 0.83433 0.86062 -0.15522 -0.16145 0.21863 1.17437 0.81407 0.75201 0.57453 0.95196 0.89400 0.76923 0.14879 0.07740 0.22248 1.17429 0.81434 0.73298 0.69392 0.91951 0.93454 0.82288 0.20124 0.21776 0.11234 1.17430 0.81434 0.73457 0.68308 0.89663 0.84099 0.93726 0.18451 0.12670 0.22048 0.51239 0.26068 0.51053 0.30126 0.51385 0.21056 0.49230 0.19465 0.50216 0.17740 0.51345 0.24919 0.50691 0.20953 0.51313 0.25900 0.51256 0.24125 0.50852 0.30717 0.50894 0.30490 0.51332 0.25880 0.51272 0.25693 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 C C C C C C C C C C C H H H H H H H H H H H H H -0.224498 -0.217191 -0.399859 -0.090010 0.012177 0.418960 0.123569 -0.498839 0.227562 -0.435784 -0.537575 -0.305664 0.394740 -0.378842 -0.623810 -0.612860 0.226933 0.188210 0.275588 0.313047 0.320441 0.237364 0.283565 0.227873 0.246192 0.184310 0.186161 0.227885 0.230355 0.00000 2.30501576e+00 2.46607110e+00 -5.73280785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8588 6.2681 -1.4571 8.7027 -99.2530 -82.5955 -95.0065 -11.0875 1.5420 0.8593 -6.9680 9.6895 -2.7215 -11.0875 1.5420 0.8593 18.2976 96.2220 -11.3571 15.5050 39.5112 -23.1258 -15.2809 -7.3719 -18.4568 -14.3711 -3479.5964 -1458.7460 -361.2160 -75.7560 197.5762 9.5702 91.6236 157.6451 117.6858 -830.3062 -617.1445 -347.9799 57.3440 49.9977 12.7505 0 -740.6408569 4.629E-9 4.187E-5 -5.180551,7.2039083,-2.0233573,-8.2432822,1.1464446,0.6388672 C01 [X(C11H13N3O2)] 2.3050158 2.4660711 -0.5732808 @ 0.000042265 -0.000029361 -0.000038338 -0.000033305 0.000038299 -0.000026487 -0.000045583 -0.000021112 0.000023327 -0.000041412 -0.000043716 -0.000030599 0.000009587 -0.000044564 0.000083436 -0.000020865 0.000010395 -0.000081845 0.000001633 0.000043199 0.000112199 0.000014833 0.000073100 -0.000057400 0.000029354 -0.000060888 -0.000090803 -0.000001721 0.000038898 0.000062578 0.000199351 -0.000036069 -0.000025218 -0.000005850 -0.000016003 -0.000022600 -0.000066363 0.000040015 -0.000012749 -0.000021581 0.000058248 0.000011516 0.000002770 -0.000022947 0.000005290 0.000058516 0.000002638 0.000001054 0.000027539 -0.000001508 0.000011821 -0.000060852 -0.000018851 0.000017640 -0.000023538 -0.000000748 -0.000018926 0.000009611 -0.000007242 0.000049855 -0.000080484 0.000007865 0.000022861 0.000015646 0.000006763 0.000013318 -0.000000146 -0.000055723 0.000007623 0.000020534 0.000018159 -0.000009984 0.000010097 -0.000003865 -0.000002275 -0.000006128 0.000004505 0.000003484 -0.000038636 -0.000011598 -0.000000462 -0.000001601 0.000016666 0.000006253 0.000006327 0.000015444 -0.000014570 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018882 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19593.inp" -scrdir="/scratch/" chk=000018882-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 000018882 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 12 12 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 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 0 0 2 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 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| 0.000163 0.000054 0.050456 0.012439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.729075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.9959386555 186 436 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279946 0.000000 6.368962 6.298761 0.000000 6.729723 5.107885 4.695357 0.000000 1.295367 1.293552 5.617568 5.466542 0.000000 6.200385 5.312912 2.290361 2.494580 5.102241 0.000000 4.790855 4.180970 2.280329 3.156233 3.763372 1.455244 0.000000 6.957276 5.603400 3.752486 1.485274 5.733706 1.507814 2.650246 0.000000 4.976245 5.009886 1.392980 4.471552 4.248058 2.338864 1.443872 3.805197 0.000000 6.982170 6.442640 1.407633 3.704911 6.026574 1.391756 2.279820 2.591534 2.283882 0.000000 3.646047 2.769798 3.611587 3.342124 2.482227 2.630162 1.412702 3.328689 2.466866 3.676010 0.000000 4.166183 4.827815 2.551984 5.596731 3.782299 3.693697 2.505063 5.098860 1.415302 3.674012 2.895902 0.000000 2.380177 2.382209 4.141595 4.707709 1.477327 3.832019 2.411015 4.712976 2.771006 4.618940 1.408750 2.447871 0.000000 2.763798 3.659504 3.760066 5.682858 2.491560 4.266673 2.841652 5.457877 2.412417 4.643566 2.494696 1.402485 1.426978 0.000000 7.177524 5.761276 4.824305 1.476421 6.000707 3.023522 3.659393 2.469557 4.726138 3.911071 3.980438 5.815966 5.195040 6.005243 0.000000 7.648369 5.741339 6.064588 1.476397 6.358892 3.795518 4.492269 2.453813 5.858674 4.975702 4.484793 6.963128 5.827835 6.939484 2.452668 0.000000 6.955257 5.492901 4.279151 2.093788 5.721358 2.147481 3.015315 1.108950 4.213897 3.222352 3.466884 5.418152 4.821017 5.656948 3.394656 2.568130 0.000000 8.036667 6.721164 4.071807 2.171881 6.829773 2.154229 3.534966 1.122623 4.467284 2.710759 4.393206 5.844027 5.751037 6.376589 2.768045 2.818954 1.787947 0.000000 8.070717 7.481497 2.177330 4.197549 7.107255 2.245098 3.349575 3.004227 3.308435 1.088556 4.726797 4.654679 5.706574 5.701589 4.296158 5.322119 3.643484 2.689534 0.000000 6.996059 7.158487 1.017827 5.659145 6.373907 3.265891 3.266378 4.682089 2.150000 2.161211 4.544015 2.916324 4.902313 4.273711 5.685728 7.023118 5.206794 4.868349 2.556235 0.000000 3.992984 2.452190 4.470053 2.827936 2.706679 2.977073 2.189938 3.156963 3.469356 4.246807 1.092223 3.987679 2.184272 3.481983 3.664347 3.724599 3.168311 4.273148 5.212154 5.451252 0.000000 4.822470 5.795208 2.901307 6.581171 4.663679 4.534386 3.502170 6.001211 2.198034 4.227126 3.990795 1.094896 3.445946 2.173685 6.707068 7.973891 6.347654 6.644203 5.078191 2.878991 5.082515 0.000000 2.396425 3.957339 4.706448 6.704365 2.670538 5.358946 3.932905 6.538039 3.420819 5.688558 3.461555 2.182471 2.174038 1.092583 6.993502 7.927267 6.704652 7.467675 6.728927 5.087951 4.353543 2.529665 0.000000 7.195606 5.666601 5.733368 2.117574 6.049404 3.982317 4.367165 3.415613 5.465693 4.938720 4.381875 6.400052 5.475693 6.395167 1.104178 2.681199 4.202970 3.792673 5.378896 6.598285 3.910879 7.317326 7.301548 0.000000 6.679156 5.580307 4.041758 2.121750 5.590075 2.651988 3.088299 2.699966 3.931672 3.351190 3.565100 4.964871 4.641286 5.256198 1.103267 3.403571 3.716337 3.080170 3.850140 4.853783 3.542020 5.789937 6.229611 1.787587 0.000000 8.258768 6.866057 5.198764 2.174562 7.086058 3.508514 4.434250 2.816261 5.375984 4.124229 4.964128 6.568303 6.205581 6.919589 1.120397 2.792506 3.778990 2.648601 4.223255 5.964432 4.697764 7.382304 7.932085 1.801722 1.800206 0.000000 8.707936 6.848353 6.463220 2.179265 7.419488 4.250420 5.203921 2.803699 6.479974 5.229229 5.413917 7.690558 6.791698 7.815490 2.801559 1.120218 2.985099 2.709517 5.349454 7.357276 4.750303 8.648514 8.838775 3.129520 3.818637 2.678034 0.000000 7.519141 5.536358 6.296955 2.122953 6.228432 4.016597 4.608505 2.680693 6.010551 5.252391 4.476232 7.064151 5.788817 6.958903 3.404677 1.104908 2.311860 3.167251 5.648558 7.273598 3.643350 8.097555 7.922020 3.670265 4.227679 3.813901 1.800960 0.000000 7.668352 5.653652 6.804021 2.118578 6.408751 4.593309 5.083770 3.405309 6.465912 5.812686 4.846424 7.454134 6.080522 7.278043 2.678999 1.104209 3.576628 3.828492 6.222402 7.773218 3.973016 8.488652 8.198979 2.431523 3.670979 3.116100 1.798465 1.786720 0.000000 C11H13N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,11,10,8,6,13,7,9,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s7;s9;s5s11;s12s13;s4;s4;s8;s8;s10;s3;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7039404 0.3810990 0.2631768 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= 6840 LenP2D= 22949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.06D-04 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.264937176562 -740.311642756751 -0.046705580189 -740.251869839077 0.059772917674 -738.739683034199 1.512186804878 -740.567249974964 -1.827566940765 -739.986672928805 0.580577046158 -740.559125578250 -0.572452649445 -740.576275006257 -0.017149428006 -740.635043317296 -0.058768311040 -740.640134757454 -0.005091440158 -740.640898714708 -0.000763957254 -740.640931321801 -0.000032607094 -740.640935406477 -0.000004084676 -740.640888376142 0.000047030335 -740.640887639582 0.000000736560 -740.640888496805 -0.000000857223 -740.640888580286 -0.000000083481 -740.640888713717 -0.000000133430 -740.640888714824 -0.000000001107 -740.640888714925 -0.000000000101 -740.640888714927 -0.000000000002 -740.640888714938 -0.000000000011 -740.640888715 22 7.371822802551e+02 -3.851377337072e+03 1.311558229447e+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=154510275. 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= 8.25D-15 1.11D-09 XBig12= 6.10D+02 1.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 5.51D+02 8.17D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 1.40D+00 9.85D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 7.84D-04 3.56D-03. 62 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 1.29D-07 4.24D-05. 11 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 1.31D-11 6.16D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 3.94D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.807 17.492 178.314 -10.821 5.969 82.030 432.694 47.846 400.923 -36.991 25.542 131.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.900S 2017-04-25T02:06:02.000+02:00 -18.78092 -18.78074 -14.19249 -14.06664 -13.99585 -9.96322 -9.95850 -9.95195 -9.93521 -9.92936 -9.92510 -9.92475 -9.92413 -9.91951 -9.91356 -9.91021 -1.08923 -0.93314 -0.92041 -0.84189 -0.79833 -0.74209 -0.72370 -0.68283 -0.64611 -0.63859 -0.63725 -0.57532 -0.55582 -0.53883 -0.51530 -0.49845 -0.46895 -0.45633 -0.44979 -0.43429 -0.42765 -0.42078 -0.41665 -0.40660 -0.39768 -0.39331 -0.37775 -0.36907 -0.35608 -0.34825 -0.33274 -0.32791 -0.32298 -0.31713 -0.31431 -0.26578 -0.24947 -0.23954 -0.22689 -0.21957 -0.20291 -0.16733 -0.11850 -0.06352 -0.01840 0.00260 0.03204 0.06781 0.07627 0.08713 0.10050 0.10505 0.10850 0.11097 0.12090 0.13447 0.13799 0.14110 0.14662 0.15659 0.16088 0.16197 0.17088 0.17735 0.18795 0.19134 0.19474 0.20451 0.21470 0.22309 0.22485 0.24626 0.25186 0.25630 0.26469 0.27779 0.28916 0.29602 0.30781 0.31170 0.32241 0.32866 0.33422 0.33824 0.34692 0.35913 0.36392 0.36893 0.37234 0.37326 0.37997 0.38673 0.39777 0.40639 0.41182 0.43326 0.44652 0.46162 0.46330 0.47661 0.48845 0.50954 0.51490 0.54277 0.55454 0.57023 0.57697 0.58236 0.58796 0.61268 0.64210 0.65644 0.66470 0.66923 0.68854 0.69621 0.72929 0.75078 0.77298 0.78641 0.81070 0.81827 0.84028 0.84451 0.88541 0.89712 0.91415 0.93315 0.94977 0.95429 0.96345 0.98002 0.99062 1.02962 1.03971 1.07986 1.10134 1.10946 1.11972 1.13045 1.14507 1.16314 1.19709 1.21360 1.26032 1.27325 1.32971 1.36151 1.36824 1.42548 1.47831 1.50230 1.56700 1.77250 22.29181 22.49710 22.53466 22.55695 22.57446 22.59613 22.62075 22.64706 22.69883 22.73625 22.78275 31.36375 31.47791 31.51422 41.46741 41.57765 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 C C C C C C C C C C C H H H H H H H H H H H H H -0.224499 -0.217206 -0.399915 -0.089996 0.012160 0.418930 0.123566 -0.498801 0.227564 -0.435765 -0.537630 -0.305652 0.394756 -0.378864 -0.623773 -0.612868 0.226945 0.188198 0.275603 0.313048 0.320493 0.237351 0.283577 0.227863 0.246198 0.184299 0.186174 0.227881 0.230363 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 C C C C C C C C C C C -0.224499 -0.217206 -0.086867 -0.089996 0.012160 0.418930 0.123566 -0.083658 0.227564 -0.160162 -0.217137 -0.068301 0.394756 -0.095287 0.034588 0.031549 0.00000 2.29609931e+00 2.53847657e+00 8.72831901e-02 2.05807014e+02 1.74919730e+01 1.78313534e+02 -1.08211855e+01 5.96921176e+00 8.20304736e+01 -4.2514 -0.0012 -0.0008 -0.0007 6.0621 12.6126 36.0787 54.1791 66.1054 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 36.0509 54.1743 66.1000 80.4878 113.0621 163.2894 190.2222 229.0116 236.4604 270.1292 280.3549 322.5146 338.1251 346.1558 353.4182 426.2192 428.3933 468.5366 524.9488 542.0141 565.2555 569.0129 615.4974 650.9448 704.8618 732.7270 761.1667 774.7273 796.2366 813.7845 823.6256 826.2108 901.5209 948.7345 968.7324 975.4643 1020.3470 1035.6774 1040.5635 1090.1255 1092.5738 1107.0464 1133.0681 1136.7571 1172.7593 1214.8339 1228.3740 1236.9753 1262.0138 1268.6653 1291.1540 1320.7447 1363.0595 1367.2267 1399.0648 1417.7878 1425.9980 1441.0364 1459.4367 1460.3127 1472.7566 1474.7315 1476.0526 1483.1602 1486.0356 1566.0733 1587.5219 1629.1757 2823.3551 2848.0459 2863.1459 2985.8826 3021.2480 3030.2741 3080.4368 3089.1000 3147.3764 3187.8918 3191.0970 3223.9818 3607.2518 3.4915 8.7105 3.1132 4.5208 5.6937 3.5244 4.7670 1.3751 1.0649 2.6275 4.9046 2.9100 3.3330 4.2637 3.9336 3.0891 2.9675 3.4940 5.5077 1.4354 3.1703 3.7114 3.7261 5.9381 5.7178 6.4999 4.9601 4.5967 2.3160 3.3124 2.1565 1.8911 5.3140 1.4634 1.3201 1.8164 2.2811 1.5672 2.0391 1.4946 1.4210 3.3707 1.3729 1.3117 1.8982 7.6340 1.8717 1.6397 2.6112 1.7942 2.3897 2.1328 6.1487 1.5694 4.3580 1.1438 2.3977 1.1797 1.0747 1.0662 1.6596 1.8295 1.0764 5.2524 1.0580 6.6216 6.7020 7.2000 1.0707 1.0571 1.0572 1.0856 1.0724 1.0720 1.1011 1.1010 1.0906 1.0943 1.0933 1.0986 1.0810 0.0027 0.0151 0.0080 0.0173 0.0429 0.0554 0.1016 0.0425 0.0351 0.1130 0.2271 0.1783 0.2245 0.3010 0.2895 0.3306 0.3209 0.4519 0.8942 0.2484 0.5968 0.7080 0.8317 1.4825 1.6737 2.0561 1.6932 1.6255 0.8651 1.2925 0.8619 0.7606 2.5446 0.7761 0.7299 1.0183 1.3993 0.9904 1.3008 1.0465 0.9994 2.4339 1.0385 0.9987 1.5382 6.6380 1.6640 1.4782 2.4503 1.7014 2.3472 2.1919 6.7308 1.7285 5.0258 1.3546 2.8726 1.4434 1.3487 1.3396 2.1209 2.3442 1.3817 6.8074 1.3766 9.5684 9.9516 11.2594 5.0288 5.0521 5.1062 5.7023 5.7676 5.7998 6.1560 6.1900 6.3653 6.5524 6.5594 6.7281 8.2878 0.0997 0.1255 0.3913 1.4021 0.2474 1.6011 0.9202 1.5150 0.7442 1.5824 6.5592 7.4411 3.8150 1.2569 4.7409 6.7273 5.8012 0.4223 2.5721 78.3965 18.1996 11.5647 3.9854 14.9865 28.4328 8.8845 5.8522 3.2305 29.4283 10.3778 54.7390 10.6885 3.5870 19.1012 1.4884 7.9137 38.0833 18.8917 30.2002 33.6329 14.5500 6.0364 20.9481 7.5698 3.9895 431.2464 5.6171 14.5803 3.7547 10.8487 7.2405 3.6651 98.5142 60.6767 65.2735 4.6987 2.4417 4.6532 3.0452 14.8155 2.9221 19.2172 11.4223 5.6931 12.7254 8.0632 9.1987 35.4609 71.2999 65.8101 272.4760 23.5822 33.1979 30.4587 25.5467 35.7985 10.0935 2.8754 7.9153 0.8583 81.1585 8 8 7 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 0.06 -0.04 0.01 0.10 -0.02 0.13 -0.01 0.05 -0.04 -0.08 -0.02 -0.08 0.07 -0.02 0.05 0.03 0.05 0.04 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