Gaussian 09 GINC-KIMIK2077 CBGUSER 000224399 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20908.inp" -scrdir="/scratch/" chk=000224399.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224399 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 32 11 9 12 26 5 6 9 14 7 15 16 8 17 18 10 19 20 10 21 22 11 23 24 25 13 27 28 29 30 31 1.376 0.9931 1.2072 1.4792 1.4978 1.0277 1.5418 1.541 1.558 1.1178 1.5349 1.1072 1.1061 1.5339 1.1083 1.1061 1.5348 1.1061 1.1073 1.5349 1.107 1.106 1.5349 1.1246 1.1056 1.1069 1.5265 1.1141 1.1127 1.0965 1.0988 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 12 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 10 10 21 3 3 3 4 4 11 7 7 7 8 8 24 1 1 2 3 3 3 13 13 27 12 12 12 29 29 30 1 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 12 26 26 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 4 11 23 11 23 23 8 24 25 24 25 25 2 9 9 13 27 28 27 28 28 29 30 31 30 31 31 113.2185 113.3039 110.6412 110.8119 110.2117 110.4316 108.8091 109.9606 108.714 108.6691 110.7249 110.0514 110.7505 109.7819 109.5197 105.8988 110.8788 109.9043 110.0818 110.1449 110.0265 105.6785 111.4151 109.7015 109.8047 109.9581 109.7827 106.0361 111.3287 109.8751 109.7139 109.8248 109.973 105.9854 109.8921 111.0715 109.2003 108.8119 109.1936 108.6381 111.0888 109.9812 109.7637 110.0275 109.7377 106.1201 119.8313 110.0515 130.103 109.6058 107.3395 112.9811 110.0688 109.8666 106.8985 112.1517 111.3559 110.903 107.3851 107.4266 107.3865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 32 32 12 12 12 26 26 26 9 9 9 26 26 26 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 4 4 23 23 3 3 3 27 27 27 28 28 28 1 1 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 9 9 9 9 9 9 12 12 12 12 12 12 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 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 9 4 11 23 4 11 23 13 27 28 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 11 23 3 11 23 3 11 23 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 -1.3177 179.9221 170.3338 -69.2078 50.5834 -64.5203 55.9381 175.7293 169.3324 -71.1413 46.4509 44.2785 163.8047 -78.6031 57.0719 -64.4822 178.766 178.7633 57.2092 -59.5427 -62.0442 176.4017 59.6499 -57.1374 -179.1515 64.8476 -179.1079 58.878 -57.1229 62.0367 -59.9774 -175.9783 178.63 56.8144 -61.6155 -59.5304 178.6541 60.2241 59.3526 -62.4629 179.1071 -56.3655 -178.3631 65.481 65.3471 -56.6505 -172.8065 -178.7802 59.2222 -56.9337 56.353 -65.5374 178.3203 178.2265 56.3362 -59.8062 -65.6643 172.4453 56.303 55.1504 177.2089 -66.3952 176.9995 -60.942 55.4539 -66.7088 55.3497 171.7456 -55.0773 -177.1088 66.4835 66.8422 -55.1893 -171.597 -176.8943 61.0742 -55.3335 134.1919 -44.402 -104.7127 76.6934 14.0663 -164.5276 -67.3575 53.0118 172.5355 174.8055 -64.8252 54.6985 57.3501 177.7194 -62.7568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6368 LenP2D= 21404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.48D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00311 0.00340 0.00373 0.00465 0.00489 0.00577 0.00622 0.01807 0.01858 0.02004 0.02031 0.03535 0.03578 0.03660 0.03860 0.04134 0.04278 0.04534 0.04628 0.04762 0.04784 0.04824 0.05461 0.05478 0.05507 0.05541 0.05548 0.05606 0.05945 0.06313 0.06515 0.08026 0.08081 0.08096 0.08111 0.08166 0.08329 0.08653 0.08957 0.11745 0.12027 0.12071 0.12620 0.14270 0.14779 0.15887 0.15947 0.16002 0.16177 0.17575 0.17977 0.20413 0.21129 0.22016 0.22297 0.23920 0.25958 0.27121 0.27409 0.27736 0.27869 0.28837 0.28851 0.29208 0.29540 0.30345 0.31377 0.31908 0.32166 0.32231 0.32349 0.32879 0.32896 0.32911 0.32930 0.32956 0.33004 0.33016 0.33029 0.33067 0.33144 0.33821 0.34069 0.34163 0.35621 0.43143 0.48359 0.49278 0.89589 RFO step: Lambda=-1.33750306D-07. 1 2 3 0.00151226 0.00000275 0.00000000 0.00000313 0.00000179 0.00000179 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 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 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 D89 D90 D91 D92 2.65175 1.88474 2.36765 2.78845 2.80374 1.94988 2.93042 2.92879 2.94829 2.10351 2.92503 2.09756 2.09304 2.92224 2.08757 2.10012 2.92328 2.09268 2.09751 2.92381 2.09777 2.09280 2.91017 2.08968 2.09273 2.09753 2.90616 2.09237 2.11189 2.09139 2.08627 2.08796 1.90936 2.02155 1.92512 1.93967 1.92555 1.96701 1.87964 1.92341 1.89454 1.87105 1.94337 1.90451 1.93064 1.91307 1.90785 1.86262 1.94688 1.90899 1.89481 1.94240 1.90367 1.86466 1.94997 1.91648 1.90284 1.92521 1.90441 1.86269 1.94184 1.90824 1.91789 1.90628 1.92567 1.86211 1.93034 1.93929 1.89740 1.92154 1.89707 1.87676 1.93681 1.92336 1.90537 1.92726 1.90396 1.86549 2.12541 1.96386 2.19358 1.92744 1.87993 1.96772 1.91624 1.90538 1.86567 1.93845 1.92692 1.93291 1.88723 1.87939 1.89741 -0.03317 3.13486 2.97972 -1.16386 0.89816 -1.08146 1.05815 3.12017 -3.09956 -1.00710 1.04696 0.96889 3.06136 -1.16777 0.96966 -1.14435 3.09481 3.12782 1.01382 -1.03020 -1.09528 3.07390 1.02988 -0.97920 -3.13562 1.11892 3.12077 0.96434 -1.06430 1.07658 -1.07984 -3.10848 3.01782 0.86789 -1.18361 -1.10601 3.02724 0.97574 0.95270 -1.19723 3.03445 -0.96798 -3.10988 1.13830 1.14101 -1.00090 -3.03590 -3.10631 1.03496 -1.00004 0.98022 -1.12679 3.11817 3.11758 1.01057 -1.02766 -1.11268 3.06350 1.02527 0.95616 3.09649 -1.14290 3.09308 -1.04978 0.99401 -1.14920 0.99112 3.03492 -0.95906 -3.09713 1.14084 1.14910 -0.98896 -3.03418 -3.09251 1.05261 -0.99261 2.28883 -0.82508 -1.84967 1.31960 0.21437 -2.89954 -1.08667 1.00664 3.10910 3.12605 -1.06383 1.03864 1.08612 -3.10375 -1.00129 -0.00006 -0.00003 -0.00007 -0.00004 -0.00005 -0.00001 0.00004 -0.00004 0.00011 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00021 -0.00003 -0.00005 0.00003 -0.00010 -0.00004 -0.00004 0.00003 0.00004 0.00000 0.00001 -0.00003 0.00001 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0.00035 0.00025 0.00018 0.00004 0.00004 0.00010 0.00010 0.00010 0.00016 0.00008 0.00009 0.00015 -0.00002 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00006 -0.00009 -0.00006 -0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00004 -0.00007 -0.00001 -0.00009 0.00003 0.00000 0.00007 0.00007 0.00004 0.00011 0.00003 0.00000 0.00007 0.00054 0.00040 0.00049 0.00035 0.00046 0.00033 0.00171 0.00165 0.00183 0.00172 0.00166 0.00184 0.00178 0.00172 0.00190 -0.00007 -0.00006 -0.00011 -0.00014 -0.00012 0.00001 0.00018 -0.00016 0.00040 0.00003 -0.00001 0.00004 -0.00008 -0.00001 -0.00005 0.00006 -0.00012 0.00004 0.00002 -0.00011 0.00003 0.00002 0.00016 -0.00002 0.00000 0.00005 0.00004 -0.00006 0.00009 0.00008 0.00002 0.00002 0.00028 -0.00015 -0.00010 -0.00048 -0.00013 0.00021 -0.00003 0.00002 -0.00011 0.00002 0.00023 -0.00008 0.00011 0.00002 -0.00021 -0.00008 0.00002 -0.00004 -0.00010 0.00001 0.00016 -0.00005 -0.00008 0.00016 -0.00002 -0.00005 -0.00002 0.00002 0.00009 -0.00002 -0.00009 0.00008 -0.00012 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0.00126 0.00126 0.00146 -0.00028 -0.00009 -0.00016 -0.00012 -0.00021 -0.00003 0.00013 -0.00013 0.00044 0.00003 0.00000 0.00001 -0.00006 0.00000 -0.00003 0.00002 -0.00014 0.00004 0.00001 -0.00010 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00007 0.00009 -0.00002 0.00003 0.00046 -0.00006 -0.00013 -0.00034 -0.00008 0.00024 -0.00004 -0.00001 -0.00013 0.00001 0.00018 -0.00001 0.00009 0.00002 -0.00020 -0.00010 0.00001 -0.00004 -0.00006 0.00000 0.00015 -0.00006 -0.00005 0.00014 -0.00001 -0.00006 0.00000 -0.00003 0.00005 0.00002 -0.00006 0.00010 -0.00011 0.00001 -0.00013 0.00000 0.00003 0.00004 0.00001 0.00006 -0.00004 -0.00003 0.00006 -0.00006 0.00008 -0.00001 0.00030 -0.00027 -0.00002 0.00012 -0.00026 0.00013 -0.00007 0.00009 -0.00003 -0.00016 0.00048 -0.00002 -0.00022 -0.00016 0.00007 -0.00019 -0.00053 0.00218 0.00213 0.00222 0.00153 0.00149 0.00158 -0.00013 -0.00030 -0.00043 0.00041 0.00023 0.00011 -0.00019 -0.00033 -0.00026 -0.00010 -0.00023 -0.00016 0.00003 -0.00011 -0.00004 0.00016 0.00017 0.00031 -0.00008 -0.00006 0.00007 -0.00001 0.00001 0.00014 -0.00039 -0.00032 -0.00043 -0.00033 -0.00026 -0.00037 -0.00048 -0.00042 -0.00052 0.00011 0.00013 0.00008 0.00023 0.00025 0.00020 0.00002 0.00003 -0.00001 0.00013 -0.00004 -0.00002 0.00009 -0.00008 -0.00006 0.00011 -0.00007 -0.00005 -0.00002 -0.00014 -0.00013 0.00009 -0.00004 -0.00003 0.00002 -0.00010 -0.00009 -0.00016 -0.00006 -0.00006 -0.00004 0.00006 0.00006 -0.00004 0.00006 0.00007 -0.00018 -0.00054 -0.00033 -0.00069 -0.00025 -0.00061 0.00273 0.00266 0.00305 0.00302 0.00296 0.00334 0.00304 0.00298 0.00336 2.65147 1.88464 2.36749 2.78834 2.80353 1.94985 2.93055 2.92866 2.94873 2.10354 2.92502 2.09757 2.09298 2.92223 2.08754 2.10014 2.92315 2.09272 2.09753 2.92371 2.09779 2.09282 2.91022 2.08966 2.09274 2.09757 2.90615 2.09235 2.11196 2.09148 2.08625 2.08798 1.90982 2.02149 1.92499 1.93933 1.92547 1.96725 1.87960 1.92340 1.89441 1.87106 1.94354 1.90450 1.93073 1.91310 1.90765 1.86252 1.94689 1.90895 1.89475 1.94241 1.90382 1.86460 1.94992 1.91662 1.90283 1.92515 1.90441 1.86267 1.94189 1.90826 1.91782 1.90638 1.92555 1.86211 1.93020 1.93929 1.89742 1.92159 1.89708 1.87682 1.93677 1.92334 1.90543 1.92720 1.90404 1.86548 2.12571 1.96359 2.19355 1.92757 1.87967 1.96785 1.91617 1.90548 1.86564 1.93828 1.92740 1.93289 1.88701 1.87923 1.89748 -0.03336 3.13433 2.98189 -1.16173 0.90038 -1.07992 1.05964 3.12175 -3.09969 -1.00740 1.04654 0.96930 3.06159 -1.16766 0.96947 -1.14468 3.09456 3.12773 1.01358 -1.03037 -1.09525 3.07380 1.02984 -0.97904 -3.13545 1.11922 3.12069 0.96428 -1.06423 1.07657 -1.07983 -3.10835 3.01743 0.86757 -1.18403 -1.10635 3.02698 0.97537 0.95221 -1.19765 3.03393 -0.96786 -3.10976 1.13838 1.14125 -1.00065 -3.03569 -3.10630 1.03499 -1.00005 0.98035 -1.12683 3.11814 3.11767 1.01049 -1.02772 -1.11257 3.06343 1.02522 0.95614 3.09634 -1.14303 3.09316 -1.04982 0.99399 -1.14918 0.99102 3.03483 -0.95922 -3.09719 1.14078 1.14906 -0.98890 -3.03412 -3.09255 1.05267 -0.99255 2.28865 -0.82563 -1.85000 1.31891 0.21412 -2.90015 -1.08394 1.00930 3.11215 3.12907 -1.06087 1.04198 1.08917 -3.10078 -0.99793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.007172 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.971868e-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 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 32 11 9 12 26 5 6 9 14 7 15 16 8 17 18 10 19 20 10 21 22 11 23 24 25 13 27 28 29 30 31 1.4032 0.9974 1.2529 1.4756 1.4837 1.0318 1.5507 1.5498 1.5602 1.1131 1.5479 1.11 1.1076 1.5464 1.1047 1.1113 1.5469 1.1074 1.11 1.5472 1.1101 1.1075 1.54 1.1058 1.1074 1.11 1.5379 1.1072 1.1176 1.1067 1.104 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 12 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 10 10 21 3 3 3 4 4 11 7 7 7 8 8 24 1 1 2 3 3 3 13 13 27 12 12 12 29 29 30 1 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 12 26 26 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 4 11 23 11 23 23 8 24 25 24 25 25 2 9 9 13 27 28 27 28 28 29 30 31 30 31 31 109.3983 115.8261 110.3014 111.1351 110.3257 112.7014 107.6956 110.2034 108.549 107.2033 111.3468 109.1202 110.6176 109.6111 109.3116 106.7201 111.5479 109.3771 108.5647 111.2915 109.0724 106.8371 111.7253 109.806 109.0246 110.3065 109.1145 106.7244 111.2595 109.334 109.887 109.2217 110.3327 106.6909 110.6003 111.1134 108.7129 110.0964 108.6941 107.5304 110.9709 110.2005 109.1696 110.4238 109.0888 106.8846 121.7772 112.5206 125.6828 110.4344 107.7122 112.7419 109.7925 109.1704 106.895 111.0648 110.4044 110.7478 108.1302 107.6808 108.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D89 D90 D91 32 32 12 12 12 26 26 26 9 9 9 26 26 26 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 4 4 23 23 3 3 3 27 27 27 28 28 1 1 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 9 9 9 9 9 9 12 12 12 12 12 12 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 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 9 4 11 23 4 11 23 13 27 28 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 11 23 3 11 23 3 11 23 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 2 1 2 1 2 29 30 31 29 30 31 29 30 -1.9007 179.6144 170.7252 -66.6845 51.4606 -61.963 60.6273 178.7724 -177.5918 -57.7023 59.9866 55.5133 175.4028 -66.9083 55.5571 -65.5664 177.3197 179.2111 58.0875 -59.0263 -62.7548 176.1216 59.0078 -56.1041 -179.6579 64.1093 178.8067 55.2529 -60.98 61.6837 -61.8701 -178.1029 172.9084 49.7266 -67.8157 -63.37 173.4483 55.906 54.5854 -68.5963 173.8613 -55.461 -178.1832 65.2197 65.3751 -57.3471 -173.9441 -177.9787 59.299 -57.298 56.1627 -64.5602 178.6578 178.6243 57.9014 -58.8806 -63.7517 175.5253 58.7434 54.784 177.4155 -65.4834 177.2202 -60.1482 56.9528 -65.8443 56.7872 173.8883 -54.9502 -177.4523 65.3653 65.8388 -56.6634 -173.8458 -177.1878 60.31 -56.8724 131.1405 -47.2738 -105.9785 75.6072 12.2827 -166.1316 -62.2618 57.676 178.1382 179.1095 -60.9528 59.5095 62.2303 -177.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236834 0.000000 3.536626 3.004522 0.000000 3.333120 3.213186 2.486709 0.000000 3.214750 3.683395 3.846806 1.541795 0.000000 4.608757 4.637924 2.946833 1.540986 2.528528 0.000000 4.701589 4.918416 5.017887 2.531378 1.534877 2.957302 0.000000 5.746642 5.669804 4.366057 2.532260 2.960263 1.533908 2.531131 0.000000 2.386995 2.490074 1.479223 1.557989 2.545890 2.537938 3.910742 3.906064 0.000000 5.688678 5.947110 5.265303 2.968630 2.536087 2.534022 1.534803 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85940 0.95117 0.87460 1.24324 1.02358 1.19810 0.49242 0.22763 0.40928 1.13244 0.85922 0.97408 0.82339 1.04010 1.26055 1.11366 0.34726 0.40960 0.23935 1.15942 0.83087 0.83603 0.80083 0.95902 1.11168 0.95698 0.15276 0.37739 0.12350 1.17434 0.81404 0.72346 0.57865 0.83908 0.87615 0.89648 0.00636 0.01244 0.12312 1.17427 0.81419 0.72127 0.63663 0.87149 0.89141 0.90680 0.05880 0.17321 0.20009 1.17427 0.81420 0.72278 0.62339 0.88064 0.88495 0.90145 0.07071 0.16512 0.19324 1.17428 0.81423 0.72229 0.62402 0.87200 0.88651 0.90511 0.09928 0.12162 0.19587 1.17428 0.81423 0.72250 0.62237 0.86600 0.89271 0.90504 0.07659 0.14500 0.19881 1.17436 0.81397 0.72850 0.62961 0.87096 0.80074 0.92474 0.03131 0.03061 0.20957 1.17429 0.81427 0.72417 0.61191 0.89760 0.85994 0.90491 0.15356 0.05745 0.19036 1.17464 0.81372 0.81044 0.26075 0.74538 0.88242 0.81965 0.18380 0.12759 0.08641 1.17434 0.81429 0.73291 0.61518 0.80242 0.92054 0.90038 0.05497 0.14362 0.16432 1.17421 0.81434 0.72552 0.68183 0.91101 0.90494 0.90978 0.19987 0.18831 0.20671 0.51215 0.26329 0.51354 0.28327 0.51847 0.26296 0.51123 0.25130 0.51502 0.29494 0.51602 0.28555 0.51448 0.28833 0.51483 0.28834 0.51593 0.28391 0.50499 0.23860 0.51651 0.28382 0.51466 0.29259 0.50450 0.23588 0.51378 0.27439 0.51659 0.28682 0.51384 0.26791 0.51087 0.25639 0.51315 0.26741 0.47394 0.15703 -0.0690 0.2642 0.9298 0.9691 -77.1331 -77.4589 -83.0841 0.6449 -2.7655 3.3507 2.0923 1.7665 -3.8588 0.6449 -2.7655 3.3507 -19.9917 48.4630 1.5603 -11.7337 0.5260 6.1742 4.8312 -7.9766 7.4485 -7.7237 -2795.0887 -934.7805 -262.0684 -33.3123 -41.9352 -113.3816 25.8065 -24.3146 3.5034 -627.0093 -521.0779 -242.2597 13.1462 -25.3451 0.8108 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321766 0.000000 3.567871 2.980381 0.000000 3.420988 3.212441 2.496295 0.000000 3.335981 3.645309 3.879010 1.550713 0.000000 4.665678 4.659864 3.009730 1.549848 2.544875 0.000000 4.850301 4.907292 5.052859 2.558913 1.547858 2.975954 0.000000 5.847595 5.700166 4.418049 2.560040 2.984494 1.546381 2.549524 0.000000 2.448689 2.488429 1.475586 1.560167 2.589641 2.550745 3.959502 3.934597 0.000000 5.805659 5.957811 5.327523 3.001094 2.561545 2.553473 1.546936 1.547213 4.451424 0.000000 1.403244 1.252906 2.487178 2.541027 2.947440 3.908330 4.405500 5.099021 1.539998 5.318766 0.000000 3.836116 3.542249 1.483676 3.860000 5.093221 4.306604 6.397446 5.788269 2.507217 6.678919 3.081105 0.000000 5.337763 4.682307 2.481854 4.960764 6.352588 5.162220 7.514358 6.534604 3.841811 7.648138 4.470732 1.537874 0.000000 3.963399 3.044529 2.671607 1.113130 2.166363 2.176857 2.796056 2.802278 2.168055 3.366053 2.819424 4.119058 5.016945 0.000000 3.202817 4.181701 4.203876 2.182744 1.109983 2.822514 2.186602 3.401465 2.812091 2.849798 3.230123 5.226488 6.582034 3.085132 0.000000 2.884714 3.061428 4.160511 2.200242 1.107591 3.513204 2.180950 3.988092 2.841921 3.513406 2.583958 5.267159 6.580133 2.502252 1.779385 0.000000 5.117901 4.853903 2.613194 2.181393 3.501205 1.104693 3.987233 2.202779 2.741968 3.521178 4.206145 3.837473 4.412852 2.513507 3.818315 4.352900 0.000000 4.612235 5.122279 3.398391 2.175739 2.802051 1.111336 3.366866 2.179329 2.778992 2.818910 4.155792 4.448338 5.414073 3.089243 2.623163 3.819300 1.779499 0.000000 5.202286 5.506648 5.987734 3.516777 2.187188 3.979551 1.107399 3.512609 4.769001 2.192797 5.003838 7.262740 8.465504 3.804918 2.504629 2.511433 5.032277 4.188276 0.000000 5.265946 4.828072 5.193021 2.835158 2.178979 3.393182 1.109957 2.831791 4.278037 2.179340 4.601880 6.606447 7.606085 2.615500 3.095966 2.487673 4.232161 4.056986 1.779260 0.000000 6.234748 5.664942 4.547554 2.836179 3.398953 2.181800 2.833462 1.110091 4.253536 2.181074 5.297099 5.990037 6.592476 2.622367 4.084096 4.223412 2.523927 3.095007 3.844788 2.663878 0.000000 6.730419 6.685655 5.056705 3.517941 3.989310 2.186977 3.512808 1.107461 4.733245 2.193422 6.025228 6.328546 6.937320 3.812612 4.228169 5.036403 2.537330 2.505901 4.358744 3.843260 1.779031 0.000000 2.435522 3.318355 2.108830 2.182402 2.885759 2.739785 4.287918 4.193575 1.105811 4.608353 2.149490 2.696590 4.113293 3.078545 2.665454 3.276037 3.008957 2.504820 4.985489 4.843656 4.756200 4.845893 0.000000 6.830679 6.860154 6.313007 4.003106 3.520655 3.516265 2.191460 2.194559 5.503074 1.107424 6.319722 7.701232 8.597507 4.183751 3.859195 4.350125 4.369831 3.833439 2.537167 2.498582 2.503222 2.542271 5.709469 0.000000 5.822215 6.383268 5.627372 3.417651 2.843889 2.832377 2.180063 2.179255 4.652797 1.109966 5.564654 6.848780 7.897863 4.058496 2.682952 3.845406 3.840458 2.643878 2.502118 3.092040 3.092574 2.501034 4.542819 1.781136 0.000000 4.006828 2.760481 1.031831 2.723440 4.120394 3.390971 5.151926 4.585027 2.073295 5.532505 2.709359 2.090445 2.675288 2.456635 4.676334 4.273970 2.951005 4.034282 6.122138 5.068698 4.463041 5.295310 2.974734 6.427583 6.014270 0.000000 3.879871 4.208655 2.104008 4.102125 5.210475 4.340741 6.548344 5.878991 2.729047 6.705989 3.461680 1.107236 2.178120 4.617673 5.112429 5.495044 3.945690 4.202200 7.355202 6.930183 6.271208 6.314374 2.449575 7.766765 6.696383 2.978233 0.000000 3.421325 3.074582 2.175369 4.301413 5.339376 5.050751 6.740819 6.512320 2.828957 7.244310 2.802052 1.117565 2.177787 4.500553 5.479732 5.285650 4.732004 5.201352 7.517926 6.914244 6.680763 7.164869 3.074793 8.278018 7.427497 2.538557 1.787219 0.000000 5.657140 4.537139 2.771895 5.155212 6.566628 5.499215 7.652243 6.752896 4.173668 7.884749 4.618470 2.193934 1.106716 4.970789 6.962409 6.695182 4.739516 5.943651 8.626292 7.584116 6.631155 7.229027 4.691096 8.774474 8.275311 2.531747 3.105226 2.543058 0.000000 5.941894 5.374471 2.724445 5.001005 6.470475 4.868422 7.495119 6.160662 4.111093 7.406598 5.047271 2.183519 1.104006 5.091919 6.681803 6.868602 3.971085 5.100626 8.495106 7.613173 6.237920 6.403646 4.306671 8.308977 7.636278 2.986306 2.527590 3.100148 1.789988 0.000000 5.843035 5.375636 3.444031 5.926221 7.248955 6.137546 8.484652 7.553152 4.679091 8.633383 5.159605 2.188550 1.104898 6.048984 7.385344 7.430991 5.412404 6.273559 9.397849 8.624211 7.665222 7.922852 4.800833 9.609960 8.811152 3.705015 2.523891 2.505696 1.785607 1.795091 0.000000 0.997360 2.397760 4.323742 4.207239 3.984903 5.554442 5.417140 6.659306 3.314772 6.527426 1.973192 4.497094 5.933883 4.592075 3.934551 3.296964 6.010925 5.565784 5.657906 5.734112 6.967580 7.592922 3.420757 7.501582 6.592601 4.613820 4.640261 3.879800 6.144841 6.646804 6.370556 0.000000 1.0852686 0.4750290 0.3625729 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6356 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.58D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.519260963886 -596.648043138217 -0.128782174331 -596.797200752739 -0.149157614522 -595.958691550655 0.838509202084 -596.783210158025 -0.824518607370 -596.882329551152 -0.099119393127 -596.882703084934 -0.000373533782 -596.882863363054 -0.000160278120 -596.882877966031 -0.000014602977 -596.883240218689 -0.000362252658 -596.883240531802 -0.000000313113 -596.883240537224 -0.000000005421 -596.883240806349 -0.000000269125 -596.883240830803 -0.000000024454 -596.883240831372 -0.000000000569 -596.883240831437 -0.000000000064 -596.883240831422 0.000000000015 -596.883240831 17 5.942433818453e+02 -3.114475409158e+03 1.062059369514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71658308e-02 1.03936208e-01 3.65805720e-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 8 8 7 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 1 0.003028869 0.012372206 0.029579964 -0.020241604 0.006238845 -0.069022612 -0.007933169 0.004263966 0.011023441 -0.004670472 0.001063523 0.006402540 0.000906735 0.004277808 -0.004005635 -0.003960677 -0.008057426 -0.005399890 0.004883801 0.006400316 0.001186847 0.003558096 -0.006096046 0.002014232 0.001919617 -0.009315808 -0.004102132 0.007419787 -0.001060409 -0.001475100 0.014807021 -0.011939019 0.052760446 0.009337800 -0.005108817 0.001103912 -0.002890867 -0.003675387 0.001761725 -0.000755695 0.000641080 0.003537619 -0.000557244 -0.001691763 0.001390782 0.000035406 0.000614885 -0.000745422 -0.000299270 0.002615426 0.000537726 0.000623651 0.002391594 0.002720422 0.000911174 0.001074060 0.000346384 -0.000857014 -0.001048001 -0.001627853 -0.000515078 0.001226621 -0.001902599 0.000480246 -0.001304206 0.000441970 -0.000441169 0.000666733 -0.012640659 0.001663990 -0.000046116 -0.000576188 -0.001411260 0.000227454 0.001905432 -0.000157980 0.001055025 -0.003911099 -0.000735801 0.001484717 -0.003582431 -0.001074434 0.001857697 -0.001125613 -0.000577407 0.003616376 -0.005716227 0.003577056 -0.002822628 0.001034996 -0.005395392 0.000085405 0.002602179 -0.000678717 -0.000008110 -0.004517155 0.069022612 0.010517007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.890855378355 -596.890911849081 -0.000056470726 -596.890910172882 0.000001676199 -596.890912255068 -0.000002082186 -596.890912347216 -0.000000092148 -596.890912356318 -0.000000009103 -596.890912357695 -0.000000001377 -596.890912357722 -0.000000000026 -596.890912357745 -0.000000000023 -596.890912358 9 5.938608607144e+02 -3.100072922159e+03 1.055077284692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812063 -18.767173 -13.984671 -10.031851 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85933 0.95596 0.89002 1.24210 1.02706 1.16906 0.49299 0.24219 0.40054 1.13254 0.85915 0.97692 0.84816 1.03674 1.25562 1.08314 0.36799 0.41808 0.25568 1.15938 0.83094 0.83330 0.78756 0.95731 1.12680 0.95504 0.13515 0.38952 0.12303 1.17435 0.81404 0.72379 0.58055 0.83510 0.87195 0.89919 0.00113 0.01507 0.12978 1.17429 0.81420 0.72080 0.64618 0.86516 0.88791 0.90674 0.05913 0.16770 0.20082 1.17429 0.81420 0.72249 0.63089 0.87961 0.88247 0.89639 0.08123 0.16385 0.17909 1.17430 0.81424 0.72222 0.63140 0.86681 0.88308 0.90249 0.10203 0.12003 0.19185 1.17430 0.81424 0.72224 0.63064 0.85928 0.88982 0.90343 0.07527 0.14308 0.19637 1.17435 0.81398 0.73032 0.61376 0.86835 0.80147 0.93241 0.02968 0.03254 0.21203 1.17431 0.81428 0.72376 0.62118 0.89370 0.85427 0.90334 0.15032 0.05995 0.18824 1.17475 0.81372 0.81081 0.29426 0.72596 0.87400 0.80041 0.18923 0.12767 0.06771 1.17433 0.81431 0.73270 0.61323 0.80376 0.91211 0.91080 0.05521 0.13442 0.17670 1.17425 0.81434 0.72512 0.68581 0.90932 0.89073 0.90771 0.20267 0.17458 0.20633 0.51378 0.27289 0.51248 0.28720 0.51711 0.26904 0.51219 0.24785 0.51302 0.30708 0.51501 0.28693 0.51328 0.29251 0.51341 0.29357 0.51492 0.28607 0.51293 0.23405 0.51534 0.28559 0.51339 0.29771 0.50206 0.23925 0.51637 0.27069 0.51427 0.29030 0.51023 0.28080 0.50889 0.26162 0.50975 0.27780 0.47331 0.15494 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 O O N 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 H -0.411635 -0.234022 -0.298010 -0.044951 -0.442913 -0.424516 -0.408443 -0.408685 -0.208895 -0.383348 0.121487 -0.327581 -0.690858 0.213329 0.200321 0.213856 0.239952 0.179899 0.198061 0.194212 0.193017 0.199002 0.253019 0.199076 0.188902 0.258694 0.212943 0.195423 0.208967 0.229493 0.212457 0.371749 0.00000 2.03185760e-02 4.34523541e-02 3.71304790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0516 0.1104 0.9438 0.9516 -77.0723 -78.0998 -83.1946 0.6323 -2.6293 3.6551 2.3833 1.3558 -3.7391 0.6323 -2.6293 3.6551 -17.4802 44.3379 -4.9930 -9.8029 0.6268 4.3176 4.1299 -9.0242 9.6382 -8.2131 -2811.2838 -980.3997 -264.9376 -33.1156 -32.2404 -111.6180 19.4047 -10.6888 -13.7393 -641.4310 -524.8015 -251.2082 9.4483 -27.9947 1.1126 0 -596.8909124 5.771E-9 2.883E-5 1.7719039,1.0080101,-2.779914,0.4700697,-1.9548535,2.7174957 C01 [X(C10H19N1O2)] 0.0203186 0.0434524 0.3713048 @ -0.000011072 -0.000034721 -0.000063737 0.000032163 -0.000048082 0.000052509 0.000015572 0.000017808 0.000077463 0.000031620 -0.000032125 0.000002508 0.000033536 -0.000013159 -0.000028562 0.000007004 0.000014975 -0.000030150 0.000003131 0.000013050 0.000008334 0.000013299 0.000036454 -0.000014228 -0.000097447 -0.000050537 0.000022662 -0.000020699 0.000008679 -0.000000759 -0.000080874 0.000112164 -0.000025164 0.000025326 0.000028545 -0.000074933 0.000030286 -0.000025208 0.000069568 0.000006492 -0.000008428 -0.000007821 -0.000007949 0.000008136 0.000005764 0.000023632 -0.000011667 0.000006015 0.000006633 0.000012227 0.000004089 -0.000010895 0.000009528 0.000014307 0.000016057 0.000003527 -0.000000846 -0.000003027 0.000001288 -0.000002677 -0.000002587 0.000000924 -0.000003829 0.000008005 0.000005255 0.000010501 0.000000975 -0.000003562 -0.000002207 -0.000002533 0.000002108 -0.000004699 0.000002578 0.000008319 0.000011973 -0.000016532 -0.000003746 0.000008504 0.000027330 -0.000011442 -0.000019104 -0.000020562 0.000013327 0.000015071 0.000009767 -0.000010708 -0.000021699 -0.000020401 -0.000017691 -0.000014160 -0.000013056 -0.000000892 -0.000015610 0.000014229 -0.000024346 0.000020919 166.11249999999995 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000224399 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32495.inp" -scrdir="/scratch/" chk=000224399-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224399 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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| 0.000590 0.000116 0.073591 0.022323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.932668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.2438451906 168 388 168 51 51 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 32 32 32 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321766 0.000000 3.567870 2.980380 0.000000 3.420988 3.212441 2.496294 0.000000 3.335981 3.645309 3.879010 1.550713 0.000000 4.665677 4.659863 3.009730 1.549848 2.544875 0.000000 4.850301 4.907292 5.052859 2.558914 1.547858 2.975954 0.000000 5.847594 5.700166 4.418049 2.560041 2.984494 1.546381 2.549524 0.000000 2.448688 2.488429 1.475586 1.560167 2.589641 2.550745 3.959502 3.934598 0.000000 5.805659 5.957812 5.327523 3.001095 2.561545 2.553473 1.546936 1.547213 4.451424 0.000000 1.403243 1.252906 2.487177 2.541027 2.947440 3.908330 4.405501 5.099021 1.539998 5.318767 0.000000 3.836116 3.542250 1.483677 3.860000 5.093221 4.306604 6.397447 5.788270 2.507218 6.678920 3.081105 0.000000 5.337763 4.682306 2.481854 4.960764 6.352588 5.162220 7.514359 6.534604 3.841811 7.648138 4.470732 1.537873 0.000000 3.963400 3.044530 2.671607 1.113131 2.166363 2.176856 2.796057 2.802278 2.168056 3.366053 2.819426 4.119059 5.016945 0.000000 3.202816 4.181701 4.203876 2.182745 1.109982 2.822514 2.186602 3.401465 2.812091 2.849798 3.230123 5.226489 6.582035 3.085133 0.000000 2.884714 3.061429 4.160511 2.200242 1.107590 3.513203 2.180949 3.988092 2.841921 3.513406 2.583959 5.267160 6.580133 2.502253 1.779384 0.000000 5.117901 4.853903 2.613194 2.181393 3.501205 1.104693 3.987233 2.202779 2.741968 3.521179 4.206145 3.837473 4.412853 2.513507 3.818315 4.352900 0.000000 4.612235 5.122279 3.398391 2.175739 2.802052 1.111336 3.366867 2.179330 2.778993 2.818911 4.155793 4.448338 5.414073 3.089243 2.623163 3.819301 1.779499 0.000000 5.202286 5.506648 5.987734 3.516778 2.187188 3.979552 1.107399 3.512610 4.769001 2.192798 5.003838 7.262740 8.465504 3.804918 2.504629 2.511433 5.032277 4.188277 0.000000 5.265946 4.828072 5.193021 2.835159 2.178980 3.393183 1.109957 2.831791 4.278037 2.179340 4.601880 6.606448 7.606085 2.615500 3.095966 2.487672 4.232161 4.056987 1.779260 0.000000 6.234747 5.664942 4.547553 2.836179 3.398954 2.181800 2.833462 1.110091 4.253536 2.181075 5.297099 5.990037 6.592476 2.622367 4.084096 4.223412 2.523927 3.095008 3.844788 2.663879 0.000000 6.730419 6.685655 5.056705 3.517941 3.989310 2.186978 3.512809 1.107461 4.733246 2.193422 6.025229 6.328547 6.937321 3.812612 4.228170 5.036403 2.537330 2.505902 4.358745 3.843260 1.779030 0.000000 2.435522 3.318355 2.108830 2.182401 2.885759 2.739784 4.287918 4.193574 1.105811 4.608353 2.149491 2.696590 4.113293 3.078545 2.665454 3.276037 3.008957 2.504819 4.985489 4.843656 4.756200 4.845894 0.000000 6.830679 6.860154 6.313007 4.003106 3.520655 3.516266 2.191460 2.194559 5.503075 1.107423 6.319722 7.701232 8.597507 4.183751 3.859195 4.350124 4.369831 3.833440 2.537167 2.498582 2.503223 2.542271 5.709468 0.000000 5.822215 6.383268 5.627371 3.417651 2.843889 2.832376 2.180063 2.179255 4.652797 1.109966 5.564654 6.848780 7.897863 4.058496 2.682952 3.845406 3.840457 2.643878 2.502119 3.092040 3.092574 2.501034 4.542819 1.781135 0.000000 4.006828 2.760481 1.031831 2.723440 4.120395 3.390971 5.151927 4.585027 2.073296 5.532506 2.709360 2.090445 2.675288 2.456635 4.676334 4.273970 2.951006 4.034283 6.122139 5.068698 4.463041 5.295311 2.974735 6.427584 6.014270 0.000000 3.879871 4.208655 2.104009 4.102125 5.210475 4.340741 6.548345 5.878992 2.729048 6.705990 3.461680 1.107236 2.178120 4.617674 5.112430 5.495044 3.945690 4.202201 7.355203 6.930184 6.271208 6.314375 2.449575 7.766765 6.696383 2.978233 0.000000 3.421325 3.074582 2.175369 4.301413 5.339376 5.050750 6.740819 6.512321 2.828957 7.244311 2.802052 1.117565 2.177787 4.500554 5.479732 5.285650 4.732004 5.201352 7.517927 6.914244 6.680763 7.164869 3.074793 8.278018 7.427497 2.538557 1.787218 0.000000 5.657140 4.537138 2.771896 5.155212 6.566628 5.499215 7.652243 6.752896 4.173668 7.884750 4.618470 2.193934 1.106717 4.970789 6.962410 6.695182 4.739516 5.943652 8.626293 7.584116 6.631155 7.229027 4.691096 8.774475 8.275312 2.531747 3.105227 2.543058 0.000000 5.941895 5.374471 2.724446 5.001004 6.470475 4.868422 7.495120 6.160662 4.111093 7.406599 5.047271 2.183519 1.104006 5.091919 6.681804 6.868602 3.971085 5.100626 8.495107 7.613173 6.237920 6.403647 4.306671 8.308977 7.636278 2.986306 2.527591 3.100148 1.789988 0.000000 5.843034 5.375635 3.444032 5.926220 7.248955 6.137545 8.484652 7.553152 4.679091 8.633383 5.159605 2.188549 1.104898 6.048984 7.385344 7.430991 5.412404 6.273559 9.397849 8.624211 7.665221 7.922852 4.800832 9.609960 8.811152 3.705015 2.523890 2.505696 1.785607 1.795091 0.000000 0.997359 2.397760 4.323741 4.207238 3.984902 5.554441 5.417140 6.659305 3.314771 6.527426 1.973191 4.497094 5.933882 4.592075 3.934550 3.296963 6.010924 5.565783 5.657906 5.734112 6.967579 7.592922 3.420757 7.501582 6.592600 4.613820 4.640260 3.879800 6.144841 6.646804 6.370555 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,7,8,5,6,4,9,11,3,1,2/E:(4,5)(6,7)/CRV:10.3,13.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s7s8;s1s2s9;s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0852687 0.4750289 0.3625729 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= 6786 NPrTT= 33741 LenC2= 6356 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.58D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.532110551941 -596.653778093641 -0.121667541700 -596.758993736048 -0.105215642407 -595.745761838162 1.013231897887 -596.777031260745 -1.031269422584 -596.888286124655 -0.111254863910 -596.890394773950 -0.002108649295 -596.890845060266 -0.000450286316 -596.890877129739 -0.000032069473 -596.890878909887 -0.000001780147 -596.890962821413 -0.000083911526 -596.890962776949 0.000000044464 -596.890962930164 -0.000000153215 -596.890963002868 -0.000000072704 -596.890963008099 -0.000000005231 -596.890963008273 -0.000000000174 -596.890963008303 -0.000000000030 -596.890963008297 0.000000000005 -596.890963008 18 5.938606302270e+02 -3.100072625500e+03 1.055077187074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192933. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.22D+02 5.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 2.46D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 6.95D-02 2.57D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.42D-05 3.01D-04. 42 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 8.45D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 3.01D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.909 -0.532 122.729 1.107 -1.458 101.430 178.087 1.932 189.181 7.588 -3.583 203.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.300S Sat Dec 2 12:45:00 2017 -18.81207 -18.76717 -13.98467 -10.03185 -9.94122 -9.91957 -9.90375 -9.88770 -9.88649 -9.88431 -9.88422 -9.88397 -9.88085 -1.01564 -0.93560 -0.83091 -0.75006 -0.70004 -0.66236 -0.65693 -0.62620 -0.56524 -0.54109 -0.53940 -0.51759 -0.49091 -0.45583 -0.42971 -0.42284 -0.41385 -0.40267 -0.39206 -0.38220 -0.38055 -0.37487 -0.35170 -0.34246 -0.33646 -0.32465 -0.31761 -0.31714 -0.30869 -0.30315 -0.29208 -0.28949 -0.27691 -0.26847 -0.25663 -0.25237 -0.23445 -0.17641 -0.05342 0.03525 0.07574 0.09373 0.09694 0.10043 0.10709 0.11147 0.11249 0.12452 0.13218 0.13687 0.14308 0.15098 0.16050 0.16774 0.17069 0.18088 0.18277 0.18730 0.19313 0.19558 0.19660 0.20135 0.20677 0.21475 0.21812 0.22509 0.22566 0.24673 0.25319 0.26685 0.26879 0.28165 0.28979 0.29505 0.30182 0.30397 0.31784 0.32689 0.34115 0.35831 0.36064 0.37215 0.37965 0.38631 0.40332 0.41944 0.43209 0.43761 0.46742 0.46926 0.48154 0.49209 0.50116 0.51107 0.51715 0.52950 0.54236 0.56665 0.58968 0.60689 0.65552 0.70634 0.71215 0.71838 0.74194 0.76659 0.77667 0.82259 0.82954 0.83995 0.86244 0.89405 0.91214 0.95071 0.95625 0.96065 0.98468 1.00181 1.00827 1.03697 1.04949 1.06883 1.07602 1.08960 1.10778 1.11977 1.12089 1.12656 1.14093 1.16318 1.19056 1.21067 1.23204 1.24292 1.26262 1.29127 1.38246 1.44874 1.49740 1.58403 1.67996 1.74173 22.40606 22.51769 22.54009 22.59833 22.61369 22.63397 22.65967 22.67692 22.69405 22.70292 31.52845 41.46495 41.54830 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 O O N 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 H -0.411637 -0.234075 -0.298040 -0.045310 -0.442901 -0.424272 -0.408367 -0.408738 -0.209017 -0.383439 0.121645 -0.327621 -0.690812 0.213409 0.200351 0.213841 0.239915 0.179898 0.198064 0.194210 0.193045 0.199005 0.253059 0.199077 0.188932 0.258714 0.212957 0.195453 0.208957 0.229491 0.212451 0.371751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.039886 -0.234075 -0.039325 0.168099 -0.028709 -0.004459 -0.016093 -0.016688 0.044042 0.004571 0.121645 0.080790 -0.039911 0.00000 -2.60219612e-02 5.87942362e-02 -3.68826055e-01 1.34909420e+02 -5.32247023e-01 1.22729224e+02 1.10676719e+00 -1.45812039e+00 1.01429677e+02 -17.9165 -0.0009 -0.0002 0.0005 5.2601 10.2223 40.9774 52.3625 65.0150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6802 52.2657 64.8701 77.8812 83.2247 115.3128 159.6770 215.0927 238.2710 254.6951 263.9978 281.5538 313.9733 337.3746 418.5709 428.2708 445.5079 494.6835 537.3531 609.1386 632.8795 682.7305 717.3420 786.5043 798.5326 808.9130 833.7722 856.8139 880.2816 896.7440 921.7191 928.3485 960.2657 1029.3169 1038.8342 1050.8766 1054.7038 1079.9407 1081.7971 1103.8599 1113.7404 1119.2979 1146.9404 1168.1394 1192.3934 1217.4759 1237.5729 1256.2437 1258.9571 1264.3599 1280.2406 1305.2417 1316.6373 1327.7182 1332.2597 1334.6791 1339.9156 1341.5793 1360.3514 1373.7008 1391.0117 1455.3445 1458.8379 1462.1767 1462.6582 1471.0039 1474.0302 1478.9889 1480.5666 1493.3881 1644.9427 2880.1282 2945.0674 2959.1907 2964.7209 2964.9184 2966.1531 2967.3245 2981.2217 3010.1857 3022.1718 3026.0688 3027.9074 3030.4261 3039.5170 3054.3682 3074.7260 3092.9494 3415.7133 3483.3334 4.0970 4.9379 3.5716 2.0696 2.4561 5.0277 2.7957 1.8926 1.7718 3.3885 1.7614 3.5505 2.1710 3.3420 2.4986 2.6745 2.3948 2.6513 2.0571 2.8924 1.4241 1.5879 4.0796 1.4664 2.4519 1.1560 2.2748 3.1173 1.9613 1.4168 1.6345 2.0984 2.4598 2.6935 2.7587 1.7124 1.2699 1.4611 2.3534 2.0738 2.4619 1.7748 3.1449 1.9985 1.5699 1.4745 1.4374 1.2983 1.2297 1.2732 1.2770 1.2661 1.3117 1.4318 1.3968 1.4557 1.5357 1.4806 1.4706 1.3191 1.2518 1.1386 1.0906 1.0880 1.0880 1.0819 1.0668 1.0921 1.0652 1.0869 8.0483 1.0709 1.0793 1.0672 1.0601 1.0607 1.0661 1.0641 1.0365 1.0886 1.0969 1.0947 1.0947 1.0937 1.1020 1.0962 1.0987 1.1003 1.0735 1.0638 0.0040 0.0079 0.0089 0.0074 0.0100 0.0394 0.0420 0.0516 0.0593 0.1295 0.0723 0.1658 0.1261 0.2241 0.2579 0.2890 0.2800 0.3823 0.3500 0.6323 0.3361 0.4361 1.2369 0.5345 0.9212 0.4457 0.9317 1.3484 0.8955 0.6713 0.8182 1.0655 1.3364 1.6814 1.7541 1.1142 0.8323 1.0040 1.6227 1.4888 1.7993 1.3100 2.4374 1.6067 1.3151 1.2877 1.2971 1.2072 1.1484 1.1992 1.2331 1.2709 1.3398 1.4871 1.4607 1.5278 1.6244 1.5700 1.6034 1.4666 1.4271 1.4209 1.3675 1.3705 1.3714 1.3793 1.3657 1.4075 1.3758 1.4282 12.8309 5.2336 5.5154 5.5060 5.4902 5.4938 5.5266 5.5202 5.4278 5.8118 5.9026 5.9059 5.9133 5.9180 5.9985 6.0252 6.1196 6.2018 7.3790 7.6051 1.0357 0.9012 0.7665 1.3482 0.6360 0.1201 0.9351 0.1307 1.2431 3.4233 5.0844 0.2004 1.4162 4.8008 0.8581 0.2339 5.2174 8.0109 25.3723 16.2329 115.1009 126.8891 19.2158 0.1692 0.6157 7.2994 10.7884 6.4536 1.2096 8.8224 3.6750 1.6831 13.6518 224.7651 13.6003 0.4766 0.0211 1.8217 4.3104 5.9884 0.7866 27.3829 48.9201 10.4789 2.2159 1.2174 2.7798 2.5994 1.0225 8.8381 10.6478 3.4834 5.1749 11.5521 0.5460 2.4932 2.2386 0.6560 2.3117 3.8277 25.3561 27.1391 2.8627 5.2071 10.7797 13.1322 23.1279 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