Gaussian 09 GINC-KIMIK2077 CBGUSER 000047548 EM64L-G09RevD.01 14-May-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 204.1405999999999 0 1 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32613.inp" -scrdir="/scratch/" chk=000047548.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 000047548 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 5 9 5 10 7 11 24 14 33 34 6 8 7 17 18 19 20 21 22 23 10 12 13 14 25 26 15 27 16 28 29 30 16 31 32 1.4489 1.3621 1.449 1.3618 1.458 1.4561 1.0197 1.4589 1.0195 1.0195 1.5283 1.5281 1.5239 1.0978 1.0978 1.096 1.0956 1.0962 1.095 1.095 1.376 1.3795 1.3796 1.5257 1.0975 1.0973 1.3968 1.084 1.3969 1.0839 1.0957 1.0958 1.406 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 7 7 11 14 14 33 1 1 1 2 2 6 5 5 5 7 7 17 3 3 3 6 6 19 5 5 5 21 21 22 1 1 10 2 2 9 3 3 3 14 14 25 9 9 15 10 10 16 4 4 4 11 11 29 12 12 16 13 13 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 11 24 24 33 34 34 2 6 8 6 8 8 7 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 10 12 12 9 13 13 14 25 26 25 26 26 15 27 27 16 28 28 11 29 30 29 30 30 16 31 31 15 32 32 101.3996 101.3998 110.897 109.8845 109.8442 109.6365 109.6415 105.9112 112.5633 108.395 108.3943 108.3967 108.3982 110.7079 111.0918 109.7884 109.7049 109.236 109.0377 107.9185 110.0497 109.1807 108.9147 110.3636 110.0275 108.2647 110.4478 111.3139 111.3346 107.1334 107.1329 109.302 112.3103 125.9139 121.7757 112.3269 125.9131 121.76 110.1621 110.1137 109.8332 109.6766 109.2461 107.7679 117.6197 121.5261 120.8541 117.6212 121.5301 120.8487 110.1712 108.9092 108.9134 110.6427 110.6938 107.4397 120.6158 119.7946 119.5897 120.6076 119.7939 119.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 5 5 10 10 10 5 5 11 11 11 24 24 24 7 7 7 24 24 24 33 33 33 34 34 34 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 6 6 6 5 5 5 17 17 17 18 18 18 1 1 12 12 1 1 10 10 2 2 9 9 3 3 3 25 25 25 26 26 26 9 9 27 27 10 10 28 28 12 12 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 9 9 5 5 5 10 10 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 8 10 12 1 6 8 9 13 6 19 20 6 19 20 14 25 26 14 25 26 11 29 30 11 29 30 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 3 19 20 3 19 20 3 19 20 2 13 2 13 15 27 15 27 16 28 16 28 4 29 30 4 29 30 4 29 30 16 31 16 31 15 32 15 32 13 32 13 32 0.0441 119.9341 -119.8474 -0.0305 179.9788 -0.0402 -119.9292 119.849 0.0201 -179.9931 179.5712 -59.1535 58.8787 -58.7945 62.4807 -179.4871 -178.4486 60.4567 -58.0696 59.8935 -61.2012 -179.7275 57.8827 179.4056 -63.7061 -57.9917 63.5312 -179.5805 -59.6013 179.4647 61.0291 62.8614 -58.0727 -176.5083 -178.367 60.6989 -57.7367 61.3356 -179.7854 -57.5561 -61.1276 57.7515 179.9807 -179.8982 -61.0192 61.2101 -179.2096 60.2251 -59.1889 -57.951 -178.5163 62.0698 59.7669 -60.7984 179.7876 0.0071 -179.9803 179.9983 0.0109 179.9997 0.0084 0.0099 -179.9814 179.9884 -0.0097 -0.0259 179.9759 179.2527 58.7669 -60.2232 -59.3916 -179.8774 61.1325 58.5207 -61.9651 179.0448 -0.0146 179.9992 179.9767 -0.0094 0.0207 -179.9984 -179.9811 -0.0002 -0.0007 -179.9816 179.9855 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7909 LenP2D= 25875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00304 0.00376 0.00427 0.00436 0.00652 0.00919 0.00927 0.02038 0.02055 0.02086 0.02089 0.02192 0.02234 0.02251 0.02259 0.02341 0.02344 0.02490 0.03487 0.03971 0.04371 0.04529 0.04606 0.04839 0.05445 0.05622 0.05655 0.05696 0.05708 0.08555 0.08762 0.08987 0.09116 0.09203 0.09763 0.11789 0.12383 0.12617 0.12761 0.13175 0.14728 0.15700 0.15896 0.15996 0.16000 0.16000 0.16002 0.16018 0.16033 0.16074 0.19617 0.21833 0.21925 0.22000 0.22154 0.22602 0.22873 0.24029 0.24449 0.24908 0.25550 0.29568 0.29765 0.30116 0.31019 0.33924 0.33938 0.33961 0.34004 0.34042 0.34133 0.34170 0.34201 0.34239 0.34262 0.34346 0.35177 0.35203 0.35515 0.35529 0.36113 0.37303 0.37407 0.38147 0.41349 0.43064 0.44133 0.44392 0.44424 0.45875 0.46477 0.48090 0.49411 0.49558 0.53575 RFO step: Lambda=-1.15539619D-08. 1 2 0.00164927 0.00000092 0.00000064 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.86489 2.67008 2.85978 2.67030 2.79708 2.79323 1.94855 2.78492 1.93605 1.93545 2.88795 2.88517 2.91075 2.08869 2.09473 2.10920 2.08882 2.08448 2.08493 2.08532 2.67163 2.64095 2.64077 2.93258 2.11962 2.09548 2.69081 2.06598 2.69074 2.06594 2.08826 2.09612 2.67246 2.06915 2.06914 1.85164 1.85290 2.00446 1.94061 1.93866 1.99917 1.99591 1.95361 1.83547 1.90589 1.89366 1.91043 1.89518 2.01471 1.99266 1.90015 1.87131 1.90363 1.92165 1.87044 1.91644 1.97605 1.88586 1.91037 1.90314 1.87021 1.92236 1.92116 1.92187 1.89813 1.89736 1.90253 1.92948 2.22626 2.12722 1.92963 2.22545 2.12790 1.93894 1.97695 1.88655 1.89758 1.90097 1.85999 2.03986 2.11706 2.12627 2.03964 2.11687 2.12667 2.00823 1.90079 1.88851 1.89597 1.90684 1.85775 2.11590 2.07829 2.08899 2.11584 2.07829 2.08905 0.20337 2.25201 -1.82179 -0.13210 3.03238 -0.20267 -2.24823 1.82144 0.13034 -3.03332 3.02538 -1.11692 0.95156 -1.03780 1.10308 -3.11163 -3.10036 1.04111 -1.01566 0.96184 -1.17987 3.04653 1.09649 -3.05378 -1.04118 -1.19179 0.94112 2.95373 -1.06926 3.08233 1.06426 0.93148 -1.20012 3.06500 3.07551 0.94391 -1.07416 0.98107 3.07392 -1.11127 -1.00509 1.08776 -3.09743 3.12599 -1.06434 1.03365 3.10723 0.92796 -1.11280 -1.04627 3.05765 1.01689 1.00152 -1.17775 3.06468 0.00133 -3.11964 3.12155 0.00058 3.11874 -0.02244 0.00239 -3.13879 -3.12033 0.02144 -0.00308 3.13869 3.14025 1.00474 -1.01513 -0.95605 -3.09155 1.17175 1.06420 -1.07131 -3.09118 -0.00280 3.13691 3.13838 -0.00509 0.00263 -3.13687 -3.13914 0.00454 0.00030 3.13980 -3.13940 0.00009 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00006 0.00012 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00010 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00010 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00000 0.00004 0.00000 -0.00006 0.00001 -0.00005 0.00006 0.00002 0.00003 0.00002 0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00007 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00155 -0.00152 -0.00149 0.00100 0.00080 0.00155 0.00152 0.00148 -0.00099 -0.00080 0.00031 0.00034 0.00031 0.00035 0.00037 0.00034 -0.00005 -0.00004 -0.00005 -0.00009 -0.00008 -0.00009 0.00016 0.00019 0.00020 0.00007 0.00011 0.00012 0.00022 0.00017 0.00017 0.00027 0.00022 0.00022 0.00025 0.00021 0.00021 0.00014 0.00016 0.00016 0.00014 0.00017 0.00017 0.00013 0.00016 0.00016 -0.00005 -0.00004 -0.00006 0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 -0.00001 -0.00019 0.00018 0.00000 0.00016 0.00018 -0.00006 -0.00004 -0.00015 -0.00018 0.00006 0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 0.00006 0.00006 0.00004 0.00004 -0.00006 -0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00007 0.00006 -0.00002 -0.00003 -0.00006 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00001 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0.00008 -0.00008 0.00012 -0.00009 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00014 0.00013 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00004 -0.00004 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00006 0.00001 -0.00002 -0.00004 -0.00001 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00004 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00001 -0.00006 0.00001 0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00159 -0.00165 -0.00161 0.00103 0.00082 0.00159 0.00160 0.00158 -0.00101 -0.00081 0.00057 0.00054 0.00054 0.00061 0.00058 0.00058 -0.00011 -0.00012 -0.00011 -0.00016 -0.00017 -0.00016 0.00046 0.00045 0.00047 0.00052 0.00052 0.00053 0.00027 0.00025 0.00023 0.00026 0.00024 0.00021 0.00026 0.00024 0.00021 0.00019 0.00020 0.00023 0.00018 0.00019 0.00022 0.00022 0.00023 0.00026 -0.00013 -0.00008 -0.00010 -0.00015 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00001 -0.00020 0.00018 -0.00001 0.00019 0.00019 -0.00004 -0.00004 -0.00017 -0.00019 0.00005 0.00003 -0.00018 -0.00017 -0.00025 -0.00020 -0.00019 -0.00027 -0.00022 -0.00021 -0.00029 0.00003 0.00004 0.00004 0.00005 -0.00006 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00001 2.86497 2.67000 2.85990 2.67021 2.79703 2.79317 1.94855 2.78491 1.93604 1.93545 2.88797 2.88510 2.91077 2.08869 2.09474 2.10922 2.08883 2.08448 2.08493 2.08532 2.67156 2.64099 2.64081 2.93258 2.11962 2.09548 2.69076 2.06598 2.69069 2.06594 2.08826 2.09611 2.67249 2.06915 2.06914 1.85178 1.85303 2.00444 1.94064 1.93869 1.99915 1.99589 1.95359 1.83548 1.90590 1.89364 1.91037 1.89520 2.01475 1.99264 1.90012 1.87133 1.90367 1.92161 1.87047 1.91644 1.97601 1.88587 1.91037 1.90315 1.87022 1.92236 1.92122 1.92188 1.89811 1.89732 1.90252 1.92953 2.22623 2.12720 1.92969 2.22541 2.12788 1.93898 1.97691 1.88657 1.89758 1.90094 1.85999 2.03990 2.11702 2.12627 2.03968 2.11684 2.12667 2.00819 1.90081 1.88845 1.89598 1.90689 1.85778 2.11588 2.07831 2.08899 2.11582 2.07831 2.08905 0.20178 2.25036 -1.82340 -0.13108 3.03320 -0.20108 -2.24663 1.82302 0.12933 -3.03413 3.02595 -1.11638 0.95210 -1.03719 1.10367 -3.11105 -3.10047 1.04100 -1.01577 0.96168 -1.18004 3.04638 1.09695 -3.05333 -1.04071 -1.19127 0.94164 2.95426 -1.06898 3.08259 1.06449 0.93174 -1.19988 3.06521 3.07576 0.94415 -1.07395 0.98126 3.07412 -1.11104 -1.00491 1.08795 -3.09721 3.12622 -1.06410 1.03391 3.10710 0.92787 -1.11290 -1.04642 3.05754 1.01677 1.00140 -1.17783 3.06458 0.00132 -3.11984 3.12173 0.00057 3.11893 -0.02226 0.00236 -3.13883 -3.12050 0.02125 -0.00303 3.13872 3.14007 1.00457 -1.01538 -0.95624 -3.09175 1.17149 1.06398 -1.07152 -3.09147 -0.00277 3.13696 3.13841 -0.00504 0.00258 -3.13692 -3.13917 0.00451 0.00032 3.13980 -3.13940 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.007454 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.786625e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 5 9 5 10 7 11 24 14 33 34 6 8 7 17 18 19 20 21 22 23 10 12 13 14 25 26 15 27 16 28 29 30 16 31 32 1.516 1.4129 1.5133 1.4131 1.4802 1.4781 1.0311 1.4737 1.0245 1.0242 1.5282 1.5268 1.5403 1.1053 1.1085 1.1161 1.1054 1.1031 1.1033 1.1035 1.4138 1.3975 1.3974 1.5519 1.1217 1.1089 1.4239 1.0933 1.4239 1.0932 1.1051 1.1092 1.4142 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 7 7 11 14 14 33 1 1 1 2 2 6 5 5 5 7 7 17 3 3 3 6 6 19 5 5 5 21 21 22 1 1 10 2 2 9 3 3 3 14 14 25 9 9 15 10 10 16 4 4 4 11 11 29 12 12 16 13 13 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 11 24 24 33 34 34 2 6 8 6 8 8 7 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 10 12 12 9 13 13 14 25 26 25 26 26 15 27 27 16 28 28 11 29 30 29 30 30 16 31 31 15 32 32 106.0913 106.1633 114.8474 111.1886 111.077 114.544 114.3571 111.9335 105.1644 109.1994 108.4986 109.4596 108.5859 115.4346 114.1707 108.8707 107.2179 109.07 110.1027 107.1685 109.804 113.2192 108.0517 109.4561 109.0417 107.155 110.1431 110.0743 110.115 108.7551 108.7104 109.0068 110.5508 127.5553 121.8807 110.5594 127.5088 121.9196 111.0931 113.2709 108.0911 108.7232 108.9176 106.5698 116.8754 121.2984 121.8261 116.8626 121.2879 121.8495 115.0633 108.9075 108.2036 108.631 109.2537 106.4411 121.2323 119.0771 119.6905 121.2289 119.0773 119.6937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 5 5 10 10 10 5 5 11 11 11 24 24 24 7 7 7 24 24 24 33 33 33 34 34 34 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 6 6 6 5 5 5 17 17 17 18 18 18 1 1 12 12 1 1 10 10 2 2 9 9 3 3 3 25 25 25 26 26 26 9 9 27 27 10 10 28 28 12 12 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 5 9 9 5 5 5 10 10 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 8 10 12 1 6 8 9 13 6 19 20 6 19 20 14 25 26 14 25 26 11 29 30 11 29 30 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 3 19 20 3 19 20 3 19 20 2 13 2 13 15 27 15 27 16 28 16 28 4 29 30 4 29 30 4 29 30 16 31 16 31 15 32 15 32 13 32 13 11.6523 129.0309 -104.381 -7.5689 173.7428 -11.6123 -128.814 104.361 7.4679 -173.7966 173.3417 -63.9946 54.5203 -59.4618 63.2019 -178.2832 -177.6373 59.6515 -58.1933 55.1094 -67.6018 174.5534 62.8241 -174.969 -59.6553 -68.2845 53.9224 169.236 -61.2639 176.6046 60.9777 53.3698 -68.7617 175.6114 176.2135 54.0819 -61.545 56.211 176.1228 -63.6712 -57.5876 62.3242 -177.4698 179.1062 -60.982 59.224 178.0311 53.168 -63.7588 -59.9466 175.1903 58.2634 57.3831 -67.4801 175.5931 0.0761 -178.7421 178.8514 0.0332 178.6905 -1.286 0.137 -179.8395 -178.7816 1.2284 -0.1765 179.8334 179.9232 57.5676 -58.1628 -54.7774 -177.1331 67.1366 60.9742 -61.3815 -177.1118 -0.1605 179.7318 179.8158 -0.2919 0.1508 -179.7297 -179.8593 0.2603 0.0173 179.897 -179.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410405 0.000000 4.227717 4.239663 0.000000 7.521368 7.521148 3.727107 0.000000 1.448881 1.449020 3.799876 7.362974 0.000000 2.415055 2.415192 2.443691 6.145024 1.528301 0.000000 2.890367 2.924004 1.458021 4.847241 2.516796 1.523914 0.000000 2.414873 2.415044 4.958072 8.647510 1.528092 2.514432 3.869952 0.000000 1.362078 2.274094 4.765384 7.721559 2.175922 3.264968 3.326455 3.264010 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0.81169 0.89480 0.91931 0.21586 0.13864 -0.00800 1.17436 0.81416 0.75303 0.51010 0.81168 0.89492 0.91915 0.21604 0.13878 -0.00879 0.51127 0.25324 0.51511 0.28746 0.52216 0.26554 0.52034 0.23970 0.51143 0.25184 0.51092 0.25670 0.51120 0.25944 0.51402 0.25326 0.52225 0.30110 0.52036 0.27329 0.51645 0.22950 0.51634 0.22836 0.51733 0.24463 0.52055 0.27658 0.51942 0.24743 0.51944 0.24719 0.51193 0.23774 0.51162 0.23524 -1.6997 0.3390 1.0900 2.0474 -117.9867 -87.3197 -93.2843 -3.1144 4.3068 -1.9603 -18.4565 12.2105 6.2460 -3.1144 4.3068 -1.9603 -220.7399 1.3841 -1.4944 -21.1247 -9.9570 14.5226 -8.8293 14.9299 0.8691 -5.9893 -6378.4793 -1399.9621 -441.9445 -332.1499 54.8243 -27.6763 -1.5546 -3.1902 0.1031 -972.7207 -794.1095 -304.1549 -15.3116 5.3555 -27.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405999 0.000000 4.347635 4.329272 0.000000 7.902615 7.756914 3.834021 0.000000 1.516033 1.513330 3.857466 7.599990 0.000000 2.481469 2.483265 2.471487 6.292864 1.528235 0.000000 3.025259 2.951273 1.480152 5.041080 2.575989 1.540304 0.000000 2.469441 2.468605 5.054011 8.868987 1.526765 2.582767 3.957860 0.000000 1.412945 2.323488 5.140971 8.430541 2.341410 3.493263 3.695876 3.261564 0.000000 2.323273 1.413060 5.131171 8.349764 2.340401 3.493713 3.659862 3.261664 1.413766 0.000000 5.384627 5.263247 1.478111 2.552983 5.062682 3.826402 2.492854 6.382537 5.939400 5.874273 0.000000 2.521250 3.648402 6.205889 9.219462 3.710363 4.795002 4.818806 4.495187 1.397533 2.457410 6.836026 0.000000 3.648334 2.520762 6.188613 9.067132 3.708845 4.795216 4.761677 4.495305 2.457788 1.397435 6.719250 2.890741 0.000000 6.742612 6.654239 2.498816 1.473715 6.345690 4.958365 3.854139 7.534493 7.420157 7.372328 1.551855 8.329839 8.241789 0.000000 3.759888 4.187735 7.108545 9.879310 4.687021 5.811862 5.698434 5.451846 2.404115 2.788771 7.576650 1.423915 2.472933 9.114760 0.000000 4.187931 3.759517 7.101101 9.809976 4.686457 5.811935 5.674831 5.451961 2.789204 2.403835 7.525270 2.473008 1.423877 9.075415 1.414206 0.000000 3.437729 2.785708 2.710622 6.375984 2.156342 1.105287 2.169487 2.786023 4.341470 4.057375 4.064167 5.703441 5.257896 5.011967 6.614580 6.431433 0.000000 2.691765 3.426632 2.707400 6.473407 2.137084 1.108485 2.185168 2.818058 3.970745 4.290334 4.135459 5.155217 5.654177 5.077145 6.338143 6.542975 1.781491 0.000000 2.624816 3.208110 2.176987 5.323394 2.780792 2.182564 1.116143 4.243111 3.189277 3.487870 2.846561 4.090952 4.561532 4.278528 5.030228 5.224404 3.091479 2.571016 0.000000 3.466221 2.627000 2.103956 5.140000 2.851586 2.169171 1.105356 4.249294 3.768583 3.345462 2.690589 4.896298 4.220634 4.118318 5.526019 5.246196 2.480243 3.090536 1.787564 0.000000 2.680333 2.691590 5.969928 9.749821 2.169714 3.521945 4.743547 1.103061 3.081064 3.087555 7.223404 4.130871 4.140972 8.463271 4.956597 4.960819 3.799036 3.803693 4.873628 4.922438 0.000000 3.436416 2.729863 5.212876 8.955841 2.169017 2.855506 4.263421 1.103300 4.128845 3.806677 6.552249 5.421446 4.915678 7.606082 6.248919 6.040867 2.610978 3.218345 4.789762 4.413518 1.793490 0.000000 2.741952 3.436043 5.212154 9.038908 2.169689 2.842870 4.294468 1.103504 3.820278 4.137352 6.615507 4.933219 5.430929 7.650997 6.057891 6.262780 3.123383 2.629138 4.512930 4.822087 1.793156 1.796669 0.000000 4.456659 4.891666 1.031130 4.081729 4.118444 2.692181 2.087428 5.176554 5.446711 5.661217 2.084289 6.459053 6.825138 2.687755 7.505531 7.662320 3.033758 2.486825 2.518840 2.977977 6.134588 5.416518 5.114178 0.000000 5.333016 5.541538 2.180126 2.776158 5.325177 4.260252 2.816943 6.733382 5.785573 5.898686 1.121655 6.483601 6.688056 2.187200 7.208378 7.299076 4.738022 4.495097 2.715491 3.086836 7.485356 7.065504 6.936984 2.546669 0.000000 5.629429 5.059124 2.105319 2.820126 5.177685 4.089046 2.719901 6.526255 5.976302 5.667823 1.108878 6.892444 6.336559 2.180291 7.452361 7.206838 4.194296 4.649711 3.182874 2.444867 7.303344 6.601739 6.929766 2.977641 1.788052 0.000000 2.832914 4.498896 6.543463 9.499565 4.248524 5.219182 5.261305 4.947842 2.176187 3.451469 7.180113 1.093269 3.983964 8.609817 2.205589 3.470576 6.213697 5.364000 4.412034 5.528812 4.618480 5.969200 5.162117 6.640144 6.727394 7.383868 0.000000 4.498417 2.831834 6.514490 9.238494 4.245763 5.219165 5.168952 4.947480 3.451629 2.175971 6.983783 3.983941 1.093248 8.459620 3.470650 2.205781 5.479765 6.183912 5.159092 4.443799 4.633777 5.142243 5.975035 7.254654 7.070229 6.450243 5.077129 0.000000 7.060191 6.706548 2.718015 2.109129 6.433044 4.991878 4.102782 7.493029 7.783075 7.596344 2.173738 8.817563 8.477295 1.105061 9.595283 9.443978 4.800664 5.158738 4.765703 4.275061 8.470197 7.406031 7.632892 2.980467 3.094662 2.504422 9.173408 8.591477 0.000000 6.799851 7.054200 2.734089 2.103220 6.514448 5.084912 4.142007 7.623934 7.626404 7.760219 2.184916 8.501040 8.744409 1.109220 9.415895 9.524206 5.225050 4.959566 4.456359 4.659795 8.584054 7.766703 7.581008 2.484341 2.558986 3.094579 8.652180 9.068074 1.773522 0.000000 4.678493 5.281819 8.023838 10.626275 5.722290 6.824388 6.654783 6.443268 3.398862 3.883644 8.410802 2.177581 3.459088 9.936224 1.094948 2.175514 7.666813 7.285205 5.898745 6.513387 5.895273 7.278463 6.979744 8.381235 7.940794 8.309251 2.532733 4.370767 10.484341 10.209165 0.000000 5.281999 4.678026 8.012119 10.512076 5.721450 6.824458 6.618992 6.443438 3.884070 3.398616 8.328822 3.459169 2.177542 9.872305 2.175543 1.094940 7.386301 7.598414 6.189749 6.090739 5.901557 6.961165 7.292284 8.628230 8.085792 7.917235 4.370634 2.533062 10.238632 10.385108 2.498943 0.000000 7.971123 8.042676 4.208543 1.024513 7.861231 6.631379 5.293462 9.195531 8.443739 8.482588 2.860870 9.096110 9.168961 2.115612 9.743087 9.776306 6.870782 6.764353 5.363100 5.448851 10.027244 9.395446 9.339608 4.374714 2.663424 3.227583 9.297153 9.422077 2.999708 2.455655 10.408146 10.462960 0.000000 8.236585 7.809858 4.229854 1.024197 7.843220 6.600313 5.311892 9.131169 8.642257 8.405342 2.897670 9.447479 8.999035 2.113248 9.983881 9.778982 6.597572 6.932793 5.666226 5.196227 9.979083 9.147323 9.412090 4.679489 3.216505 2.758113 9.827463 9.058211 2.428188 2.990309 10.743242 10.404813 1.697792 0.000000 0.8639793 0.2220910 0.1969382 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7760 LenP2D= 25152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.681501705361 -726.767895197215 -0.086393491854 -726.984379781005 -0.216484583790 -726.995378555044 -0.010998774038 -727.017843061725 -0.022464506681 -727.018958216128 -0.001115154403 -727.018982271876 -0.000024055747 -727.018990901244 -0.000008629368 -727.019282545506 -0.000291644262 -727.019282824213 -0.000000278707 -727.019282854878 -0.000000030664 -727.019283057384 -0.000000202507 -727.019283064108 -0.000000006724 -727.019283064272 -0.000000000164 -727.019283064341 -0.000000000068 -727.019283064335 0.000000000006 -727.019283064 16 7.248212025815e+02 -3.928781239990e+03 1.360110299903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68714022e-01 1.33368018e-01 4.28829477e-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 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003365888 -0.008503685 0.013064562 0.004743551 -0.008685887 -0.012585756 -0.000903892 -0.003573262 -0.013151012 0.011073893 0.009892178 0.001488525 0.041527260 -0.087365487 0.000483493 0.001153623 0.006881067 -0.001281089 0.000400167 -0.006853153 -0.000954089 -0.008202821 -0.000189852 -0.000126636 -0.017957407 0.031222526 0.022989924 -0.018252756 0.031556714 -0.022584198 0.006897720 -0.014380554 -0.002238573 -0.001749976 0.003163429 0.014156655 -0.001891304 0.003239113 -0.014051671 -0.001691997 0.002274996 -0.002310185 -0.006638155 0.012124360 -0.003850171 -0.006465730 0.011905927 0.003892475 0.000390906 -0.001882568 -0.003554362 -0.000895268 -0.004634771 0.004691562 -0.010300007 0.007183985 0.008987699 -0.001178338 0.003026295 -0.005257726 -0.006147609 0.002114644 -0.000018939 0.003576415 -0.001591750 -0.004015383 0.003518235 -0.001605276 0.004040840 0.004296803 -0.007809847 0.005850198 -0.000836315 0.013099302 0.010747775 -0.002611019 0.002514562 -0.005534177 0.000793274 -0.001615389 0.006574652 0.000798777 -0.001632078 -0.006646424 -0.000671342 -0.004012048 -0.003912474 0.002384203 -0.004757602 0.005231675 -0.002256400 0.004021802 0.003005380 -0.002301594 0.004075387 -0.003038009 0.003286869 0.005444548 0.011171527 0.002744344 0.005352373 -0.011266068 0.087365487 0.012783700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.047540234633 -727.047576969379 -0.000036734745 -727.047670720279 -0.000093750901 -727.047669546751 0.000001173529 -727.047671557779 -0.000002011029 -727.047671565355 -0.000000007576 -727.047671601775 -0.000000036420 -727.047671603825 -0.000000002050 -727.047671603934 -0.000000000109 -727.047671603902 0.000000000031 -727.047671604 10 7.234608295436e+02 -3.858400651125e+03 1.326052358808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85923 0.94957 0.93532 1.18742 1.10448 1.11123 0.36633 0.29708 0.34074 1.13241 0.85923 0.94904 0.93773 1.18990 1.09285 1.12135 0.37011 0.28609 0.34731 1.15936 0.83100 0.83251 0.76832 0.91294 1.01841 1.11142 0.11259 0.24572 0.28845 1.15929 0.83125 0.83399 0.73466 1.17516 0.95666 0.94899 0.54400 0.21944 0.14875 1.17477 0.81365 0.77247 0.48203 0.92748 0.83119 0.63022 0.06904 -0.02666 0.03391 1.17426 0.81413 0.72713 0.62845 0.84586 0.89686 0.93771 0.07440 0.12875 0.17891 1.17431 0.81425 0.72978 0.63139 0.78876 0.88963 0.95549 0.01860 0.11447 0.26059 1.17421 0.81426 0.72749 0.68716 0.92006 0.87308 0.93657 0.20949 0.13386 0.21294 1.17438 0.81397 0.77219 0.30184 0.83202 0.82185 0.90916 0.10286 0.04473 0.02538 1.17439 0.81397 0.77244 0.30167 0.82290 0.83531 0.90467 0.10172 0.03992 0.02636 1.17438 0.81423 0.73532 0.60460 0.85976 0.82679 0.93050 0.04738 0.12534 0.22489 1.17433 0.81415 0.74696 0.54366 0.83351 0.85536 0.94298 0.16098 0.11804 0.17339 1.17433 0.81415 0.74696 0.54433 0.83454 0.85385 0.94358 0.16023 0.11966 0.17232 1.17435 0.81428 0.73019 0.61881 0.83324 0.83717 0.94969 0.08458 0.11771 0.25096 1.17440 0.81420 0.75305 0.51940 0.83495 0.85797 0.91198 0.19623 0.16014 -0.00619 1.17440 0.81420 0.75306 0.51929 0.83318 0.86088 0.91085 0.18927 0.17191 -0.01114 0.50776 0.26176 0.50934 0.29159 0.51258 0.27560 0.51431 0.25282 0.50735 0.25181 0.50656 0.26261 0.50674 0.26599 0.50722 0.25691 0.51220 0.31712 0.51558 0.28152 0.51174 0.24010 0.51165 0.23978 0.51373 0.25784 0.51537 0.28981 0.51546 0.25716 0.51545 0.25705 0.50324 0.23246 0.50303 0.22981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283833 -0.286024 -0.280717 -0.552177 0.291912 -0.406470 -0.377265 -0.689109 0.201624 0.206656 -0.343198 -0.363379 -0.363959 -0.410983 -0.216142 -0.215910 0.230472 0.199068 0.211823 0.232872 0.240847 0.230834 0.227277 0.235871 0.170680 0.202900 0.248167 0.248569 0.228432 0.194818 0.227386 0.227505 0.264299 0.267155 0.00000 -4.34734334e-01 1.51895967e-01 2.34960084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1050 0.3861 0.5972 1.3140 -109.9166 -86.8324 -92.8827 1.4801 1.6861 -1.9092 -13.3727 9.7115 3.6612 1.4801 1.6861 -1.9092 -182.9261 -9.3459 -6.3919 -6.0391 40.4980 0.7579 -2.8902 12.1328 -2.4083 -7.8918 -7228.6490 -1251.7628 -452.2777 16.1997 -25.6719 93.8328 0.1461 5.2809 -1.9430 -990.6897 -918.5378 -276.8307 -27.0148 12.0553 0.6266 0 -727.0476716 8.671E-9 1.165E-5 -9.9422822,7.2202544,2.7220279,1.1004098,1.2535826,-1.4194224 C01 [X(C12H18N2O2)] -0.4347343 0.151896 0.2349601 @ -0.000025003 0.000017753 -0.000008901 -0.000026355 0.000028037 0.000001741 -0.000010458 0.000017197 0.000004374 -0.000006782 -0.000005653 0.000000224 0.000012410 -0.000020181 0.000006355 0.000002301 -0.000008590 -0.000004075 0.000019901 0.000003569 0.000000359 0.000010791 0.000006222 -0.000003890 0.000027170 -0.000019642 -0.000011867 0.000028921 -0.000025094 0.000009981 -0.000013760 -0.000014286 0.000000054 -0.000022383 0.000029668 -0.000013546 -0.000023505 0.000028602 0.000013978 0.000010501 -0.000005725 0.000002021 0.000010547 -0.000011598 0.000030432 0.000014985 -0.000006500 -0.000029509 -0.000007165 -0.000001282 -0.000002431 -0.000000155 0.000002075 -0.000002048 -0.000002266 0.000002874 0.000001879 -0.000000448 -0.000000922 -0.000001382 -0.000004722 -0.000001608 -0.000002841 -0.000006371 0.000001100 -0.000001911 -0.000006739 0.000000559 -0.000002617 0.000001789 -0.000007827 -0.000005126 -0.000001688 -0.000004256 0.000003145 0.000005214 0.000000745 0.000000273 0.000002443 -0.000001428 0.000001406 0.000004086 0.000002744 -0.000001177 -0.000000582 -0.000005859 0.000001205 0.000001372 0.000003387 0.000002759 0.000000991 0.000004311 -0.000002024 0.000001610 0.000005533 0.000003814 0.000005485 -0.000011593 0.000002795 -0.000002133 -0.000002332 0.000006552 204.1405999999999 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000047548 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20222.inp" -scrdir="/scratch/" chk=000047548-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 000047548 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000018 0.014874 0.004844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.962081e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.8397886677 196 456 196 60 60 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405999 0.000000 4.347635 4.329272 0.000000 7.902615 7.756914 3.834022 0.000000 1.516033 1.513329 3.857466 7.599990 0.000000 2.481469 2.483265 2.471487 6.292865 1.528236 0.000000 3.025259 2.951273 1.480152 5.041081 2.575989 1.540304 0.000000 2.469441 2.468605 5.054011 8.868988 1.526764 2.582768 3.957861 0.000000 1.412945 2.323488 5.140971 8.430542 2.341410 3.493264 3.695876 3.261564 0.000000 2.323273 1.413060 5.131171 8.349764 2.340402 3.493713 3.659862 3.261664 1.413767 0.000000 5.384627 5.263247 1.478111 2.552983 5.062682 3.826402 2.492854 6.382537 5.939401 5.874273 0.000000 2.521250 3.648401 6.205889 9.219462 3.710363 4.795001 4.818806 4.495188 1.397532 2.457410 6.836026 0.000000 3.648334 2.520761 6.188613 9.067132 3.708845 4.795216 4.761678 4.495305 2.457788 1.397435 6.719250 2.890741 0.000000 6.742613 6.654239 2.498817 1.473715 6.345691 4.958366 3.854140 7.534494 7.420158 7.372328 1.551855 8.329839 8.241790 0.000000 3.759888 4.187734 7.108545 9.879311 4.687021 5.811862 5.698434 5.451846 2.404115 2.788771 7.576650 1.423915 2.472932 9.114761 0.000000 4.187930 3.759517 7.101100 9.809976 4.686457 5.811935 5.674831 5.451961 2.789204 2.403834 7.525270 2.473008 1.423876 9.075415 1.414206 0.000000 3.437730 2.785708 2.710621 6.375984 2.156342 1.105287 2.169487 2.786024 4.341471 4.057375 4.064166 5.703441 5.257896 5.011968 6.614580 6.431433 0.000000 2.691765 3.426633 2.707400 6.473407 2.137085 1.108485 2.185168 2.818059 3.970745 4.290334 4.135459 5.155217 5.654177 5.077146 6.338143 6.542975 1.781491 0.000000 2.624815 3.208110 2.176987 5.323395 2.780792 2.182564 1.116142 4.243110 3.189277 3.487870 2.846561 4.090951 4.561532 4.278529 5.030227 5.224403 3.091479 2.571015 0.000000 3.466221 2.627001 2.103956 5.140000 2.851587 2.169171 1.105356 4.249295 3.768584 3.345462 2.690589 4.896299 4.220634 4.118319 5.526019 5.246196 2.480244 3.090536 1.787564 0.000000 2.680333 2.691590 5.969927 9.749821 2.169714 3.521945 4.743547 1.103061 3.081064 3.087555 7.223403 4.130871 4.140972 8.463272 4.956598 4.960819 3.799036 3.803693 4.873628 4.922438 0.000000 3.436416 2.729863 5.212876 8.955840 2.169017 2.855506 4.263420 1.103300 4.128845 3.806677 6.552248 5.421447 4.915679 7.606082 6.248920 6.040867 2.610977 3.218345 4.789761 4.413518 1.793491 0.000000 2.741952 3.436043 5.212154 9.038909 2.169689 2.842870 4.294468 1.103505 3.820278 4.137352 6.615507 4.933219 5.430930 7.650998 6.057891 6.262780 3.123383 2.629138 4.512929 4.822088 1.793155 1.796670 0.000000 4.456659 4.891666 1.031129 4.081729 4.118445 2.692181 2.087428 5.176554 5.446711 5.661217 2.084289 6.459052 6.825138 2.687755 7.505531 7.662320 3.033757 2.486825 2.518840 2.977977 6.134587 5.416518 5.114178 0.000000 5.333016 5.541538 2.180127 2.776158 5.325177 4.260252 2.816943 6.733382 5.785573 5.898686 1.121655 6.483600 6.688056 2.187200 7.208378 7.299076 4.738022 4.495097 2.715492 3.086836 7.485356 7.065504 6.936985 2.546669 0.000000 5.629430 5.059124 2.105319 2.820126 5.177686 4.089046 2.719901 6.526256 5.976303 5.667823 1.108878 6.892444 6.336560 2.180291 7.452361 7.206838 4.194296 4.649711 3.182875 2.444867 7.303344 6.601739 6.929767 2.977641 1.788052 0.000000 2.832914 4.498895 6.543462 9.499566 4.248524 5.219182 5.261305 4.947842 2.176186 3.451469 7.180113 1.093268 3.983964 8.609817 2.205590 3.470576 6.213697 5.364000 4.412034 5.528812 4.618481 5.969200 5.162117 6.640144 6.727394 7.383869 0.000000 4.498417 2.831834 6.514489 9.238494 4.245763 5.219165 5.168952 4.947479 3.451629 2.175970 6.983782 3.983941 1.093249 8.459620 3.470650 2.205782 5.479765 6.183911 5.159091 4.443799 4.633777 5.142242 5.975035 7.254654 7.070229 6.450243 5.077129 0.000000 7.060191 6.706549 2.718016 2.109129 6.433044 4.991879 4.102782 7.493029 7.783076 7.596344 2.173737 8.817563 8.477295 1.105060 9.595283 9.443978 4.800664 5.158738 4.765704 4.275061 8.470198 7.406031 7.632893 2.980467 3.094661 2.504422 9.173409 8.591477 0.000000 6.799851 7.054200 2.734089 2.103220 6.514448 5.084912 4.142007 7.623934 7.626404 7.760219 2.184916 8.501039 8.744409 1.109221 9.415894 9.524206 5.225050 4.959566 4.456359 4.659795 8.584054 7.766702 7.581008 2.484340 2.558986 3.094579 8.652180 9.068074 1.773522 0.000000 4.678492 5.281818 8.023838 10.626275 5.722289 6.824387 6.654783 6.443268 3.398861 3.883644 8.410802 2.177581 3.459088 9.936225 1.094948 2.175514 7.666813 7.285205 5.898744 6.513388 5.895273 7.278463 6.979744 8.381235 7.940794 8.309252 2.532732 4.370767 10.484341 10.209164 0.000000 5.281999 4.678025 8.012119 10.512077 5.721450 6.824457 6.618992 6.443437 3.884070 3.398616 8.328822 3.459169 2.177542 9.872306 2.175542 1.094941 7.386302 7.598414 6.189749 6.090740 5.901557 6.961165 7.292284 8.628230 8.085792 7.917236 4.370634 2.533062 10.238632 10.385109 2.498943 0.000000 7.971123 8.042677 4.208544 1.024514 7.861232 6.631379 5.293463 9.195532 8.443739 8.482589 2.860871 9.096110 9.168961 2.115613 9.743087 9.776306 6.870783 6.764354 5.363101 5.448851 10.027245 9.395446 9.339609 4.374715 2.663424 3.227583 9.297153 9.422077 2.999708 2.455656 10.408146 10.462961 0.000000 8.236585 7.809858 4.229855 1.024197 7.843221 6.600313 5.311892 9.131169 8.642257 8.405342 2.897671 9.447479 8.999036 2.113247 9.983880 9.778982 6.597572 6.932793 5.666226 5.196227 9.979083 9.147323 9.412090 4.679489 3.216505 2.758113 9.827464 9.058211 2.428187 2.990309 10.743242 10.404814 1.697792 0.000000 C12H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,15,16,12,13,6,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:34OONNCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s3s6;s5;s1;s2s9;s3;s9;s10;s4s11;s12;s13s15;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s12;s13;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8639793 0.2220910 0.1969382 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= 8778 NPrTT= 44346 LenC2= 7760 LenP2D= 25152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.735251942236 -726.808334489291 -0.073082547055 -727.013398778993 -0.205064289702 -727.024274386774 -0.010875607781 -727.046087693075 -0.021813306301 -727.047564453379 -0.001476760304 -727.047612595290 -0.000048141911 -727.047623750770 -0.000011155480 -727.047668159287 -0.000044408517 -727.047668305910 -0.000000146623 -727.047668440426 -0.000000134516 -727.047668577138 -0.000000136712 -727.047668585712 -0.000000008574 -727.047668585954 -0.000000000242 -727.047668585965 -0.000000000011 -727.047668585967 -0.000000000002 -727.047668586 16 7.234608268298e+02 -3.858400615628e+03 1.326052331545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203060. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.24D+02 8.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 6.18D+01 2.01D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 3.49D-01 7.61D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 7.66D-05 9.97D-04. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 8.75D-09 1.24D-05. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.10D-12 8.45D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.70D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.123 -29.084 151.028 2.139 1.809 131.585 228.120 -75.101 255.464 6.725 6.672 274.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1784.500S 2017-05-14T07:09:17.000+02:00 -18.80059 -18.80052 -13.97749 -13.96822 -10.02540 -9.96407 -9.96377 -9.91630 -9.91470 -9.91164 -9.91153 -9.91126 -9.90726 -9.90696 -9.90605 -9.89958 -1.01693 -0.93477 -0.82139 -0.79024 -0.78364 -0.73177 -0.68207 -0.67552 -0.65451 -0.62712 -0.56755 -0.55851 -0.55612 -0.54270 -0.53469 -0.47530 -0.45439 -0.45076 -0.43754 -0.43442 -0.42003 -0.40327 -0.39877 -0.39369 -0.38210 -0.36950 -0.36748 -0.36355 -0.35767 -0.34941 -0.33085 -0.32934 -0.32385 -0.31465 -0.31295 -0.30647 -0.30165 -0.29922 -0.29176 -0.27399 -0.21770 -0.18139 -0.17249 -0.16463 -0.03567 -0.02583 0.04013 0.05232 0.05882 0.06966 0.07164 0.09315 0.10617 0.10943 0.11686 0.12920 0.13309 0.13353 0.14067 0.14391 0.14664 0.15104 0.15360 0.15734 0.16630 0.17422 0.17679 0.18195 0.18878 0.18992 0.19379 0.20103 0.21343 0.21721 0.22422 0.22676 0.23835 0.24341 0.25068 0.25390 0.27069 0.27774 0.28327 0.29393 0.30484 0.30706 0.32583 0.33225 0.33987 0.35281 0.35644 0.35767 0.36420 0.37051 0.37455 0.38162 0.38747 0.39421 0.39528 0.41178 0.41357 0.42255 0.43762 0.44279 0.45502 0.46530 0.47044 0.48130 0.49858 0.50329 0.51610 0.54146 0.55474 0.58709 0.59905 0.60445 0.62417 0.62547 0.63048 0.63552 0.66154 0.70007 0.73401 0.78746 0.80574 0.81865 0.83984 0.84982 0.86925 0.88595 0.89873 0.91014 0.92648 0.93415 0.95424 0.96216 0.97561 0.97814 0.99650 1.01044 1.01827 1.03736 1.04754 1.07404 1.08239 1.08537 1.11204 1.11227 1.12774 1.14906 1.15549 1.16909 1.19222 1.19451 1.22076 1.24081 1.27865 1.29730 1.35338 1.40269 1.45331 1.57795 1.77292 1.84116 22.28175 22.46237 22.52261 22.53365 22.56232 22.59606 22.61964 22.62303 22.62947 22.65723 22.67010 22.76547 31.46307 31.52171 41.56730 41.58464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283830 -0.286034 -0.280722 -0.552173 0.291898 -0.406487 -0.377230 -0.689107 0.201644 0.206715 -0.343231 -0.363396 -0.363993 -0.410973 -0.216138 -0.215911 0.230474 0.199064 0.211817 0.232865 0.240847 0.230833 0.227276 0.235872 0.170687 0.202905 0.248170 0.248575 0.228433 0.194815 0.227383 0.227503 0.264298 0.267155 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 C C C C C C C C C C C C -0.283830 -0.286034 -0.044851 -0.020720 0.291898 0.023050 0.067451 0.009848 0.201644 0.206715 0.030361 -0.115226 -0.115419 0.012276 0.011244 0.011592 0.00000 4.37520827e-01 -1.44879428e-01 2.34150063e-01 1.62122971e+02 -2.90837666e+01 1.51027566e+02 2.13930783e+00 1.80874539e+00 1.31585472e+02 -8.1152 -2.2504 0.0006 0.0006 0.0009 6.6544 21.3814 32.1237 49.4979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1166 32.0859 49.4137 71.8085 87.2294 120.9638 147.0250 157.4534 175.6989 203.6061 227.0110 259.9359 264.6464 268.2653 294.8102 337.5838 413.0458 415.6171 442.7138 460.8313 521.5960 549.7194 556.2315 581.6420 593.1591 646.6982 690.3937 705.2312 726.4956 730.2481 743.3536 778.3818 803.4389 808.7419 839.1146 842.6387 912.9865 933.0689 958.0631 958.6829 994.2820 1006.6800 1008.2142 1032.8817 1061.9966 1073.9751 1099.1483 1105.2138 1128.4437 1135.2404 1151.9867 1162.2492 1187.4882 1224.8816 1229.5052 1243.8704 1270.0315 1271.6518 1286.9212 1292.0075 1320.0024 1327.5842 1358.8065 1384.6193 1393.4103 1410.1464 1441.6272 1443.6749 1451.6753 1459.5753 1460.9048 1463.9264 1466.8540 1484.2225 1499.2892 1605.1219 1624.6544 1644.0204 2839.8185 2897.7356 2974.5580 2994.5173 2996.4677 3000.7484 3033.5050 3056.7048 3065.6663 3105.8930 3106.7067 3138.8521 3156.9439 3174.1498 3181.4798 3412.1629 3461.4387 3587.8226 5.3302 4.4082 1.6445 4.0044 3.5152 1.8859 2.8340 3.7036 2.8417 1.0777 3.5994 1.1563 3.1265 4.3558 3.1901 4.1028 3.4193 3.2017 3.2127 3.0800 4.3074 4.1700 4.2739 1.6211 7.4601 5.0502 1.3024 4.8010 6.4345 4.1780 1.2251 1.1056 3.3805 1.8514 4.6245 1.3459 1.3760 1.7167 1.2827 1.2142 1.9765 2.4283 2.0234 2.4053 2.7415 3.3341 2.4794 1.7625 1.9494 2.1156 3.8911 1.1042 2.4602 2.3346 1.6757 2.9756 1.2515 1.4233 1.2384 1.1615 1.3116 1.3040 1.4131 1.2580 1.4761 4.8391 1.0819 2.4522 1.2093 1.0652 1.0537 1.0972 3.4018 1.0910 1.0811 7.8853 7.8937 1.0899 1.0710 1.0702 1.0683 1.0599 1.0833 1.0381 1.0876 1.1004 1.0998 1.1002 1.1004 1.0858 1.0918 1.0950 1.0992 1.0736 1.0445 1.0978 0.0014 0.0027 0.0024 0.0122 0.0158 0.0163 0.0361 0.0541 0.0517 0.0263 0.1093 0.0460 0.1290 0.1847 0.1634 0.2755 0.3437 0.3259 0.3710 0.3854 0.6905 0.7425 0.7791 0.3231 1.5465 1.2444 0.3657 1.4068 2.0009 1.3127 0.3989 0.3947 1.2857 0.7135 1.9185 0.5630 0.6758 0.8806 0.6937 0.6575 1.1512 1.4499 1.2118 1.5119 1.8217 2.2658 1.7649 1.2685 1.4626 1.6064 3.0424 0.8788 2.0440 2.0637 1.4925 2.7125 1.1893 1.3561 1.2084 1.1424 1.3465 1.3542 1.5373 1.4210 1.6886 5.6695 1.3247 3.0113 1.5015 1.3370 1.3250 1.3854 4.3126 1.4160 1.4318 11.9697 12.2759 1.7356 5.0886 5.2945 5.5691 5.5998 5.7309 5.5073 5.8968 6.0578 6.0898 6.2531 6.2573 6.3032 6.4112 6.5002 6.5551 7.3647 7.3736 8.3263 0.0468 0.2551 5.1978 2.7280 1.0789 5.0952 1.3999 0.4745 0.2958 0.2798 3.1183 50.0404 10.2050 4.6418 2.7046 0.2011 25.4970 1.2079 12.1483 0.2736 8.5070 0.1462 25.9164 336.1155 0.1342 0.2873 82.2058 2.8549 8.8587 9.6086 113.7843 1.3787 52.7592 30.6402 6.9237 0.2292 6.4293 9.8000 0.0048 1.8109 2.7471 16.8920 17.1450 14.0311 7.0704 42.6652 15.9397 22.7010 35.1508 55.4634 85.6447 21.1611 7.1810 256.2051 67.8072 22.4798 8.0556 1.3025 4.3463 0.6421 12.5342 12.4429 10.6951 36.1039 5.8358 11.1742 5.0683 3.3477 15.8332 4.2136 9.0816 9.5094 200.6783 3.9370 4.4205 1.4520 3.1324 32.6281 109.1461 83.6722 26.6571 13.3274 52.1596 16.5039 12.6206 44.1507 17.8133 17.9767 17.7204 2.2272 19.6412 11.7090 6.3889 2.3510 1.3045 0.3863 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.09 0.00 0.06 0.12 -0.01 0.06 0.02 -0.04 0.17 -0.16 0.05 0.04 0.10 0.00 0.04 0.08 -0.02 0.07 0.06 -0.03 0.03 0.11 0.02 -0.06 0.01 0.00 -0.05 0.03 0.00 0.12 -0.03 0.00 -0.16 -0.07 0.00 -0.12 -0.03 0.00 0.11 -0.11 0.01 -0.24 -0.14 0.01 -0.22 -0.12 0.01 0.04 0.07 -0.02 0.02 0.08 -0.02 0.08 0.07 -0.02 0.10 0.07 -0.03 0.03 0.12 0.03 0.03 0.12 0.03 0.02 0.10 0.03 0.04 0.02 -0.05 0.17 0.00 0.01 0.14 -0.04 0.00 -0.17 -0.08 0.01 -0.11 -0.01 0.00 0.05 -0.14 0.00 0.09 -0.10 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