Gaussian 09 GINC-KIMIK2073 CBGUSER 000087978 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25944.inp" -scrdir="/scratch/" chk=000087978.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 000087978 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 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 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 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 R36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 5 6 8 5 15 16 6 17 18 19 20 21 22 9 23 10 24 11 12 13 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4643 1.4643 1.3641 1.4642 1.4643 1.3641 1.5282 1.0971 1.0966 1.5283 1.0967 1.0969 1.0971 1.0967 1.0967 1.0969 1.3435 1.0867 1.3437 1.0867 1.5036 1.5024 1.5036 1.5023 1.0952 1.0949 1.0948 1.0926 1.0946 1.0955 1.095 1.0952 1.0949 1.0956 1.0926 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 3 3 4 5 5 6 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 9 2 2 10 7 7 11 8 8 13 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 6 8 8 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 23 23 10 24 24 11 12 12 13 14 14 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.9446 122.3907 122.3998 114.9471 122.3973 122.3925 109.8669 108.9446 111.2073 110.2013 109.3734 107.2108 109.8597 111.5373 109.213 108.8503 109.7967 107.5449 109.8599 108.9467 111.2088 110.2012 109.378 107.2099 109.8591 111.5295 109.215 108.8475 109.7966 107.5545 130.0891 110.4528 119.2053 130.0951 110.4553 119.1964 120.9227 124.063 115.0143 120.9209 124.0544 115.0246 112.2949 110.3085 110.2213 107.7021 107.6379 108.5495 113.185 110.1923 110.067 108.387 106.5386 108.2963 110.2155 112.3014 110.3066 107.6428 108.5443 107.7035 110.0714 113.183 110.1969 106.5285 108.3028 108.3833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 23 23 2 2 24 24 7 7 7 12 12 12 7 7 7 11 11 11 8 8 8 14 14 14 8 8 8 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 15 16 5 15 16 6 17 18 6 17 18 9 23 9 23 3 19 20 3 19 20 4 21 22 4 21 22 10 24 10 24 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 11 12 11 12 13 14 13 14 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 55.4914 -65.321 176.7261 -130.293 108.8946 -9.0583 -55.4898 -176.2779 64.9888 130.2952 9.5071 -109.2262 -120.0048 54.0565 53.7817 -132.157 55.505 -65.3042 176.7419 -130.2592 108.9315 -9.0224 -55.5068 -176.2859 64.9725 130.2572 9.478 -109.2636 -119.9972 54.0592 53.8116 -132.1319 -52.6059 67.4439 -174.9354 67.4458 -172.5043 -54.8837 -174.935 -54.8851 62.7355 52.6071 174.9905 -67.5196 175.0023 -62.6142 54.8757 -67.5177 54.8658 172.3556 179.956 -0.0131 6.3325 -173.6367 179.945 -0.0182 6.326 -173.6372 1.1931 -118.95 121.1948 -178.8351 61.0218 -58.8334 12.094 -109.4487 131.1809 -167.8768 70.5805 -48.7899 121.2048 1.1966 -118.9514 -58.8288 -178.837 61.015 131.1538 12.0778 -109.462 -48.8114 -167.8874 70.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7493 LenP2D= 24499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.19D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00212 0.00448 0.00705 0.00718 0.00759 0.00914 0.01125 0.01230 0.01339 0.01394 0.01629 0.02306 0.02519 0.02911 0.02962 0.03161 0.03363 0.04152 0.04596 0.04802 0.05511 0.05798 0.06129 0.06225 0.06823 0.06839 0.07023 0.07033 0.07176 0.07178 0.07344 0.07364 0.08319 0.08717 0.09041 0.09138 0.09196 0.09313 0.10263 0.12731 0.15518 0.15631 0.15919 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16072 0.16111 0.16160 0.16243 0.17505 0.21229 0.22446 0.22719 0.23113 0.24141 0.24620 0.25000 0.28241 0.29423 0.31755 0.31964 0.32080 0.32259 0.32936 0.33602 0.33919 0.34007 0.34025 0.34025 0.34050 0.34054 0.34064 0.34097 0.34181 0.34189 0.34208 0.34219 0.34251 0.34252 0.34275 0.34288 0.34294 0.34389 0.34419 0.34668 0.35181 0.35763 0.36409 0.36818 0.40853 0.44096 0.51252 0.53467 0.57870 0.60816 RFO step: Lambda=-1.62360418D-08. 1 2 0.00048436 0.00000013 0.00000016 0.00000013 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 R36 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 A63 A64 A65 A66 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 2.78938 2.77863 2.66944 2.78939 2.77865 2.66946 2.91260 2.10739 2.08952 2.92471 2.08311 2.10776 2.10739 2.08952 2.08310 2.10776 2.59442 2.08112 2.59443 2.08113 2.87693 2.87491 2.87692 2.87492 2.08813 2.09646 2.09807 2.07943 2.09867 2.09463 2.09808 2.08813 2.09646 2.09464 2.07942 2.09867 1.97880 2.06017 2.16836 1.97880 2.06013 2.16838 1.93741 1.93143 1.89962 1.90146 1.91205 1.88096 1.93191 1.90167 1.95030 1.89379 1.89018 1.89485 1.93741 1.93143 1.89962 1.90147 1.91204 1.88096 1.93190 1.90165 1.95031 1.89379 1.89018 1.89487 2.30379 1.94043 2.03813 2.30386 1.94039 2.03810 2.06885 2.22273 1.99161 2.06883 2.22277 1.99158 1.95518 1.93951 1.94639 1.88616 1.87345 1.85881 1.98179 1.95795 1.90686 1.88680 1.87067 1.85345 1.94639 1.95518 1.93950 1.87345 1.85881 1.88617 1.90685 1.98182 1.95795 1.87066 1.85345 1.88680 0.94788 -1.16567 3.05364 -2.58434 1.58529 -0.47859 -0.95738 -3.03852 1.15089 2.60286 0.52172 -1.57205 -2.49169 0.69639 0.21339 -2.88172 0.94788 -1.16569 3.05362 -2.58438 1.58523 -0.47865 -0.95737 -3.03850 1.15089 2.60293 0.52181 -1.57198 -2.49156 0.69656 0.21347 -2.88160 -0.91622 1.21489 -3.01459 1.21488 -2.93719 -0.88350 -3.01461 -0.88350 1.17020 0.93988 3.02575 -1.20372 3.02577 -1.17155 0.88217 -1.20372 0.88215 2.93586 -2.99400 0.14406 0.09904 -3.04609 -2.99396 0.14417 0.09904 -3.04602 -0.05048 -2.16225 2.04983 3.09419 0.98242 -1.08868 0.28797 -1.85778 2.37496 -2.85702 1.28042 -0.77004 2.04994 -0.05037 -2.16216 -1.08863 3.09425 0.98246 2.37494 0.28796 -1.85781 -0.76999 -2.85697 1.28044 0.00001 0.00001 0.00002 0.00001 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 0.00000 -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 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00002 -0.00001 0.00002 0.00000 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-0.00016 0.00039 0.00039 -0.00003 -0.00009 -0.00008 -0.00008 -0.00014 -0.00013 -0.00008 -0.00013 -0.00012 -0.00009 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00008 -0.00006 -0.00007 0.00006 0.00003 0.00007 0.00004 0.00002 -0.00004 0.00003 -0.00004 -0.00017 -0.00016 -0.00016 -0.00015 -0.00013 -0.00014 0.00019 0.00020 0.00019 0.00016 0.00017 0.00016 -0.00019 -0.00019 -0.00019 -0.00013 -0.00014 -0.00013 0.00016 0.00016 0.00018 0.00010 0.00009 0.00012 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00009 -0.00002 0.00005 -0.00006 -0.00005 -0.00004 0.00002 -0.00005 0.00002 0.00001 0.00004 -0.00007 -0.00005 0.00010 0.00002 -0.00005 0.00005 -0.00004 0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00006 -0.00005 0.00009 0.00002 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0.00032 0.00050 0.00006 0.00013 0.00008 0.00039 0.00047 0.00042 -0.00006 -0.00002 -0.00010 -0.00045 -0.00041 -0.00048 -0.00020 -0.00003 0.00020 0.00037 0.00001 -0.00004 0.00004 -0.00003 -0.00007 0.00000 0.00005 0.00000 0.00007 -0.00001 -0.00008 -0.00005 -0.00008 -0.00014 -0.00012 -0.00005 -0.00011 -0.00009 0.00022 0.00025 0.00003 0.00006 0.00016 0.00013 -0.00002 -0.00004 -0.00072 -0.00072 -0.00069 -0.00074 -0.00075 -0.00072 0.00006 0.00007 0.00010 0.00009 0.00010 0.00013 -0.00074 -0.00077 -0.00077 -0.00072 -0.00075 -0.00075 0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00002 2.78938 2.77865 2.66944 2.78938 2.77865 2.66945 2.91264 2.10740 2.08951 2.92472 2.08311 2.10777 2.10740 2.08951 2.08310 2.10777 2.59445 2.08112 2.59445 2.08112 2.87693 2.87490 2.87693 2.87490 2.08813 2.09648 2.09809 2.07943 2.09868 2.09463 2.09809 2.08813 2.09648 2.09463 2.07943 2.09868 1.97887 2.06021 2.16840 1.97887 2.06020 2.16837 1.93736 1.93144 1.89959 1.90144 1.91210 1.88101 1.93185 1.90164 1.95038 1.89379 1.89013 1.89490 1.93736 1.93144 1.89959 1.90144 1.91210 1.88101 1.93185 1.90163 1.95038 1.89379 1.89014 1.89490 2.30368 1.94049 2.03817 2.30367 1.94049 2.03818 2.06882 2.22270 1.99166 2.06882 2.22271 1.99165 1.95516 1.93952 1.94642 1.88617 1.87346 1.85877 1.98174 1.95797 1.90686 1.88682 1.87073 1.85343 1.94642 1.95517 1.93951 1.87346 1.85877 1.88618 1.90685 1.98176 1.95796 1.87073 1.85342 1.88681 0.94793 -1.16556 3.05370 -2.58391 1.58578 -0.47814 -0.95743 -3.03852 1.15080 2.60240 0.52132 -1.57255 -2.49181 0.69646 0.21371 -2.88122 0.94794 -1.16556 3.05370 -2.58399 1.58569 -0.47823 -0.95744 -3.03852 1.15080 2.60249 0.52140 -1.57246 -2.49175 0.69653 0.21367 -2.88123 -0.91620 1.21486 -3.01456 1.21485 -2.93727 -0.88350 -3.01456 -0.88350 1.17028 0.93987 3.02567 -1.20377 3.02569 -1.17169 0.88205 -1.20377 0.88203 2.93577 -2.99378 0.14431 0.09907 -3.04603 -2.99380 0.14430 0.09902 -3.04606 -0.05119 -2.16298 2.04914 3.09345 0.98167 -1.08940 0.28803 -1.85770 2.37505 -2.85693 1.28051 -0.76991 2.04919 -0.05114 -2.16293 -1.08936 3.09350 0.98171 2.37496 0.28793 -1.85781 -0.76999 -2.85703 1.28042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.002221 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.866534e-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 R36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 5 6 8 5 15 16 6 17 18 19 20 21 22 9 23 10 24 11 12 13 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4761 1.4704 1.4126 1.4761 1.4704 1.4126 1.5413 1.1152 1.1057 1.5477 1.1023 1.1154 1.1152 1.1057 1.1023 1.1154 1.3729 1.1013 1.3729 1.1013 1.5224 1.5213 1.5224 1.5213 1.105 1.1094 1.1103 1.1004 1.1106 1.1084 1.1103 1.105 1.1094 1.1084 1.1004 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 3 3 4 5 5 6 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 9 2 2 10 7 7 11 8 8 13 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 6 8 8 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 23 23 10 24 24 11 12 12 13 14 14 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.3771 118.039 124.2377 113.377 118.0365 124.2392 111.0057 110.6627 108.8403 108.9457 109.5524 107.7709 110.6903 108.9575 111.744 108.5062 108.2993 108.5669 111.0057 110.6629 108.84 108.9464 109.5518 107.771 110.6896 108.9567 111.7445 108.5061 108.2992 108.5679 131.9975 111.1782 116.7763 132.0012 111.176 116.7746 118.5364 127.3528 114.1106 118.5354 127.3555 114.1088 112.0237 111.1256 111.5202 108.0691 107.3408 106.502 113.5485 112.1823 109.2552 108.1056 107.1815 106.195 111.5199 112.0238 111.1253 107.3407 106.502 108.0697 109.2543 113.55 112.1825 107.181 106.1946 108.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 23 23 2 2 24 24 7 7 7 12 12 12 7 7 7 11 11 11 8 8 8 14 14 14 8 8 8 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 15 16 5 15 16 6 17 18 6 17 18 9 23 9 23 3 19 20 3 19 20 4 21 22 4 21 22 10 24 10 24 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 11 12 11 12 13 14 13 14 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 54.3095 -66.7882 174.9604 -148.072 90.8303 -27.4211 -54.8537 -174.0943 65.9413 149.1331 29.8925 -90.0719 -142.7635 39.9 12.2264 -165.1101 54.3097 -66.7891 174.9595 -148.0743 90.8268 -27.4245 -54.8535 -174.0931 65.9413 149.1371 29.8975 -90.0681 -142.7557 39.91 12.2308 -165.1035 -52.4953 69.6083 -172.7234 69.6075 -168.2889 -50.6206 -172.7243 -50.6206 67.0477 53.8514 173.3626 -68.9681 173.3639 -67.125 50.5444 -68.9679 50.5432 168.2126 -171.5436 8.2539 5.6744 -174.528 -171.5411 8.26 5.6746 -174.5242 -2.8921 -123.8881 117.4467 177.2842 56.2883 -62.3769 16.4996 -106.4427 136.0749 -163.6953 73.3624 -44.12 117.4528 -2.8858 -123.8825 -62.374 177.2873 56.2907 136.074 16.499 -106.4446 -44.1173 -163.6923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802882 0.000000 1.464300 2.449383 0.000000 1.464306 2.449524 2.469200 0.000000 2.449571 1.464197 1.528174 2.903874 0.000000 2.449578 1.464250 2.903784 1.528307 2.469100 0.000000 1.364085 4.110648 2.478892 2.479006 3.591836 3.591938 0.000000 4.110442 1.364056 3.591483 3.591572 2.478856 2.478846 5.445951 0.000000 2.454810 5.222726 3.597037 3.188541 4.839936 4.544635 1.343501 6.511294 0.000000 5.222941 2.455028 4.839893 4.544646 3.597189 3.188747 6.511851 1.343703 7.582419 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0.26256 0.52068 0.27996 0.52806 0.24443 0.52804 0.24450 0.51479 0.25707 0.51390 0.26921 0.51400 0.27235 0.51717 0.23629 0.51357 0.26806 0.51333 0.26939 0.51395 0.27245 0.51482 0.25701 0.51390 0.26922 0.51328 0.26949 0.51714 0.23632 0.51360 0.26801 -0.0003 -0.0491 -0.0001 0.0491 -89.0045 -83.7253 -87.9009 0.0013 1.3601 -0.0014 -2.1276 3.1516 -1.0240 0.0013 1.3601 -0.0014 -0.0005 -8.5094 0.0045 0.0061 4.0461 -0.0026 -0.0024 -6.5143 -0.0086 4.1166 -5354.9289 -526.4347 -407.1916 0.0553 35.9220 -0.0137 -0.0214 -6.2319 -0.0013 -986.2483 -965.7181 -164.1464 0.0040 -12.8975 0.0153 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 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871071 0.000000 1.476079 2.487049 0.000000 1.470390 2.483033 2.462359 0.000000 2.487046 1.476082 1.541284 2.906632 0.000000 2.483036 1.470398 2.906639 1.547688 2.462368 0.000000 1.412605 4.279357 2.476807 2.548479 3.730957 3.777575 0.000000 4.279369 1.412616 3.730959 3.777608 2.476786 2.548512 5.687773 0.000000 2.544720 5.340906 3.742475 3.173406 5.004819 4.594849 1.372910 6.739648 0.000000 5.340983 2.544769 5.004852 4.594988 3.742451 3.173528 6.739703 1.372912 7.696075 0.000000 3.865582 6.721329 4.909991 4.656946 6.209111 6.009485 2.489895 8.132250 1.522407 9.110581 0.000000 3.249081 5.639349 4.529934 3.202885 5.676999 4.689850 2.594960 6.951319 1.521338 7.758585 2.554298 0.000000 6.721360 3.865595 6.209089 6.009579 4.909932 4.657036 8.132267 2.489881 9.110554 1.522403 10.537399 9.145688 0.000000 5.639588 3.249227 5.677155 4.690204 4.529975 3.203180 6.951528 2.594998 7.758742 1.521344 9.145855 7.695609 2.554274 0.000000 2.141059 2.813428 1.115181 2.795992 2.176070 3.370069 3.016655 3.880361 4.074375 5.189616 5.285983 4.644903 6.250235 6.017089 0.000000 2.110822 3.433491 1.105724 3.401552 2.176900 3.883655 2.563050 4.593692 3.880639 5.885485 4.760145 4.954820 7.041521 6.580053 1.794145 0.000000 2.104830 3.418149 3.400157 1.102333 3.878582 2.166451 2.687228 4.647010 2.900732 5.271201 4.315796 2.668975 6.727322 5.067825 3.801342 4.202073 0.000000 2.149710 2.794964 2.803911 1.115378 3.360494 2.173344 3.100611 3.910240 3.534277 4.738493 5.054213 3.253095 6.012487 4.987675 2.678799 3.810979 1.800608 0.000000 2.813443 2.141065 2.176079 3.370077 1.115180 2.796010 3.880360 3.016609 5.189570 4.074298 6.250259 6.016895 5.285890 4.644844 3.088039 2.443783 4.146381 4.085210 0.000000 3.433482 2.110822 2.176892 3.883641 1.105725 3.401559 4.593698 2.563017 5.885480 3.880577 7.041572 6.579948 4.760035 4.954800 2.443761 2.555249 4.910714 4.141322 1.794147 0.000000 3.418144 2.104826 3.878576 2.166448 3.400155 1.102330 4.646971 2.687275 5.271045 2.900928 6.727198 5.067434 4.315952 2.669437 4.146353 4.910715 2.527248 2.420680 3.801356 4.202067 0.000000 2.794972 2.149725 3.360508 2.173345 2.803928 1.115379 3.910193 3.100627 4.738316 3.534347 6.012367 4.987250 5.054283 3.253269 4.085211 4.141347 2.420690 3.080967 2.678829 3.810999 1.800619 0.000000 2.081422 4.735669 2.640229 3.450021 3.867072 4.456200 1.101284 6.107969 2.111874 7.228158 2.622841 3.548525 8.585961 7.524154 3.306466 2.251034 3.676630 4.053500 3.833583 4.610372 5.433369 4.457696 0.000000 4.735635 2.081406 3.867036 4.456166 2.640214 3.450018 6.107937 1.101285 7.228082 2.111858 8.585932 7.523939 2.622789 3.548536 3.833514 4.610344 5.433346 4.457644 3.306463 2.251012 3.676617 4.053521 6.423076 0.000000 3.995399 6.826172 4.817763 5.052782 6.094396 6.278879 2.599597 8.229485 2.190977 9.274537 1.104993 3.516221 10.683529 9.393047 5.296164 4.429219 4.864667 5.550630 6.019628 6.854060 7.121625 6.201280 2.250231 8.609483 0.000000 4.587906 7.431043 5.526682 5.322818 6.931303 6.770627 3.250252 8.826414 2.183103 9.841212 1.109401 2.806158 11.226992 9.941062 5.710254 5.371745 5.021595 5.520572 7.092740 7.691268 7.429371 6.899955 3.409013 9.216532 1.792268 0.000000 4.499357 7.263332 5.690784 5.108016 6.859778 6.381297 3.217908 8.665945 2.188711 9.534238 1.110253 2.858918 11.006390 9.398169 6.161787 5.599699 4.550933 5.601142 6.794099 7.772208 7.030921 6.244157 3.400856 9.223624 1.784654 1.778530 0.000000 2.986301 4.970069 4.159123 2.582512 5.202796 4.060712 2.811335 6.199505 2.205216 6.976933 3.508634 1.100387 8.305213 6.976435 4.115136 4.791179 2.211224 2.345388 5.700326 6.063078 4.308837 4.563829 3.878478 6.760933 4.360664 3.743888 3.916426 0.000000 3.833402 6.044611 5.241004 3.570643 6.216028 4.891474 3.252208 7.323013 2.196275 7.979575 2.955811 1.110567 9.408933 7.702261 5.489797 5.700328 2.729483 3.781212 6.433451 7.201596 5.158888 5.018562 4.172383 8.018962 3.952266 3.335795 2.832182 1.789907 0.000000 4.155520 6.572145 5.298011 4.188803 6.559901 5.706287 3.365808 7.864102 2.157613 8.706151 2.689268 1.108432 10.046880 8.699282 5.260355 5.638104 3.735449 4.054509 6.962845 7.388232 6.043770 6.070327 4.187958 8.364681 3.723854 2.482616 3.027225 1.777659 1.774442 0.000000 7.263426 4.499401 6.859844 6.381438 5.690787 5.108106 8.666031 3.217930 9.534278 2.188704 11.006447 9.398071 1.110254 2.858859 6.794191 7.772248 7.031069 6.244355 6.161728 5.599675 4.551070 5.601175 9.223719 3.400865 11.249119 11.644496 11.455224 8.488186 9.628600 10.255628 0.000000 6.826124 3.995369 6.094315 6.278863 4.817695 5.052802 8.229429 2.599575 9.274434 2.190975 10.683464 9.392799 1.104992 3.516207 6.019508 6.853970 7.121635 6.201248 5.296109 4.429112 4.864711 5.550677 8.609453 2.250168 10.769774 11.322974 11.249001 8.542269 9.775032 10.243000 1.784654 0.000000 7.431058 4.587906 6.931220 6.770750 5.526554 5.322953 8.826406 3.250206 9.841175 2.183096 11.226979 9.940899 1.109401 2.806139 7.092651 7.691132 7.429554 6.900102 5.710088 5.371528 5.021844 5.520695 9.216524 3.408907 11.323023 11.979437 11.644427 9.154864 10.140529 10.887869 1.778529 1.792275 0.000000 6.572391 4.155660 6.560021 5.706670 5.298018 4.189141 7.864322 3.365822 8.706333 2.157607 10.047079 8.699316 2.689203 1.108433 6.962985 7.388292 6.044232 6.070758 5.260277 5.638017 3.735956 4.054785 8.364901 4.187923 10.243279 10.888061 10.255766 8.024400 8.655109 9.725239 3.027102 3.723811 2.482555 0.000000 4.970416 2.986531 5.203044 4.061195 4.159235 2.582942 6.199807 2.811417 6.977174 2.205237 8.305459 6.976510 3.508618 1.100383 5.700620 6.063267 4.309361 4.564375 4.115122 4.791226 2.211844 2.345664 6.761239 3.878542 8.542603 9.155105 8.488348 6.365584 6.910255 8.024448 3.916382 4.360673 3.743848 1.777651 0.000000 6.044892 3.833545 6.216243 4.891859 5.241080 3.570897 7.323274 3.252254 7.979785 2.196281 9.409142 7.702322 2.955799 1.110566 6.433729 7.201765 5.159292 5.019060 5.489759 5.700362 2.729890 3.781304 8.019222 4.172412 9.775315 10.140727 9.628747 6.910259 7.655212 8.655121 2.832132 3.952245 3.335805 1.774437 1.789902 0.000000 1.8571093 0.2541177 0.2344062 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= 178 178 179 179 179 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7449 LenP2D= 24229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.21D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -578.757737723891 -578.872019804148 -0.114282080256 -579.083134977334 -0.211115173186 -579.079473192065 0.003661785268 -579.090954995136 -0.011481803071 -579.091693489588 -0.000738494452 -579.091701129505 -0.000007639916 -579.091515786694 0.000185342810 -579.091516725571 -0.000000938877 -579.091516662456 0.000000063115 -579.091516810861 -0.000000148406 -579.091516830383 -0.000000019521 -579.091516831719 -0.000000001336 -579.091516831743 -0.000000000024 -579.091516831753 -0.000000000011 -579.091516832 15 5.769700843574e+02 -3.177833484342e+03 1.105454040432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08437583e-04 -1.93151720e-02 -4.23496792e-05 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 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 1 1 1 1 -0.029231485 0.014607696 0.011975791 0.029160569 0.014628350 -0.012033002 0.003823824 0.002961608 -0.009863003 0.002861740 -0.003318316 0.001745667 -0.003804914 0.002934407 0.009891031 -0.002849171 -0.003278982 -0.001739432 0.012486952 -0.025612350 -0.017502558 -0.012693628 -0.025538299 0.017522892 0.013265123 0.007889761 0.006448701 -0.013027079 0.007749551 -0.006354290 -0.003972179 -0.000142177 -0.003834896 -0.003239972 -0.001146943 0.000763397 0.003916694 -0.000039906 0.003810871 0.003228111 -0.001196869 -0.000900468 -0.003718248 -0.002542009 0.010466236 0.006931686 -0.001903209 -0.003026999 0.006811926 0.000552089 -0.002980790 -0.005908051 0.004281878 0.011261583 0.003718892 -0.002552896 -0.010488977 -0.006903286 -0.001872208 0.003022666 -0.006789243 0.000539213 0.002954836 0.005897227 0.004274468 -0.011247718 0.010779428 -0.006766200 -0.011751953 -0.010771975 -0.006738027 0.011742290 -0.001402193 -0.003119961 -0.005252433 0.007379438 -0.001686760 0.004923563 0.007016667 0.006757204 -0.002104478 -0.007068918 -0.000275657 0.001716420 0.002667655 0.009740892 0.002006251 0.007847878 -0.000295501 0.003375778 -0.006996329 0.006692562 0.002095454 0.001412607 -0.003129066 0.005289852 -0.007383201 -0.001696337 -0.004916191 -0.007789733 -0.000265209 -0.003315373 0.007031492 -0.000273243 -0.001688002 -0.002688304 0.009780446 -0.002012718 0.029231485 0.008571026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.114072202126 -579.114086224415 -0.000014022289 -579.114085821993 0.000000402422 -579.114086283867 -0.000000461874 -579.114086293507 -0.000000009640 -579.114086294130 -0.000000000623 -579.114086294156 -0.000000000027 -579.114086294158 -0.000000000001 -579.114086294 8 5.760131393623e+02 -3.146174779316e+03 1.090023514722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.001479 -14.001479 -9.925390 -9.925307 -9.923580 -9.923506 -9.909585 -9.909584 -9.885708 -9.885703 -9.879836 -9.879833 -9.876599 -9.876598 -0.866450 -0.830325 -0.716583 -0.705906 -0.698749 -0.655734 -0.616607 -0.610731 -0.599601 -0.587770 -0.562140 -0.511492 -0.494802 -0.457536 -0.440751 -0.421499 -0.414757 -0.410514 -0.402690 -0.389195 -0.379425 -0.371790 -0.367669 -0.362009 -0.339502 -0.337390 -0.327450 -0.327157 -0.326922 -0.321083 -0.320617 -0.308620 -0.301269 -0.298907 -0.291076 -0.284755 -0.246827 -0.229819 -0.146961 -0.137270 0.013634 0.017253 0.074624 0.081433 0.084640 0.101922 0.108960 0.114436 0.115590 0.120014 0.126265 0.127440 0.136386 0.139442 0.141302 0.150814 0.153584 0.156064 0.166188 0.166670 0.174627 0.177140 0.181531 0.187941 0.188452 0.195753 0.197691 0.210721 0.214498 0.215459 0.220171 0.221697 0.235973 0.240171 0.244410 0.250196 0.260545 0.271367 0.278384 0.284668 0.291083 0.302724 0.311153 0.317200 0.329542 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15914 0.83119 0.81546 0.68435 0.95316 0.92122 1.20890 0.11827 0.03080 0.37883 1.15914 0.83119 0.81546 0.68437 0.95315 0.92121 1.20891 0.11826 0.03083 0.37881 1.17432 0.81420 0.73338 0.62336 0.87669 0.83055 0.92826 0.05418 0.10836 0.21069 1.17431 0.81416 0.72967 0.65268 0.87414 0.83905 0.92589 0.07237 0.11597 0.19985 1.17432 0.81420 0.73338 0.62336 0.87669 0.83048 0.92833 0.05417 0.10831 0.21074 1.17431 0.81416 0.72967 0.65267 0.87413 0.83912 0.92582 0.07236 0.11601 0.19981 1.17441 0.81418 0.75608 0.43443 0.82537 0.92584 0.83530 0.06733 0.19281 0.25348 1.17441 0.81418 0.75608 0.43443 0.82537 0.92575 0.83538 0.06732 0.19288 0.25341 1.17437 0.81427 0.74356 0.35211 0.87166 0.86810 0.83133 -0.05820 -0.04053 0.09144 1.17437 0.81427 0.74356 0.35211 0.87166 0.86807 0.83134 -0.05819 -0.04014 0.09106 1.17425 0.81432 0.72530 0.72646 0.88322 0.91665 0.91032 0.17194 0.23678 0.22276 1.17422 0.81430 0.72298 0.73290 0.92961 0.88884 0.90194 0.24316 0.18375 0.21710 1.17425 0.81432 0.72530 0.72645 0.88322 0.91665 0.91032 0.17194 0.23677 0.22276 1.17422 0.81430 0.72299 0.73289 0.92961 0.88887 0.90190 0.24315 0.18382 0.21701 0.51132 0.27970 0.51427 0.28334 0.51548 0.24853 0.51212 0.29076 0.51132 0.27970 0.51427 0.28334 0.51548 0.24856 0.51212 0.29077 0.51831 0.27921 0.51831 0.27922 0.51201 0.27037 0.50959 0.27964 0.50827 0.27985 0.51656 0.23133 0.50805 0.27527 0.50908 0.27541 0.50827 0.27985 0.51201 0.27036 0.50959 0.27964 0.50908 0.27541 0.51656 0.23135 0.50805 0.27527 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 35 36 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 H H H H -0.101319 -0.101337 -0.353977 -0.398094 -0.353975 -0.398067 -0.279223 -0.279212 0.351891 0.351875 -0.781988 -0.808805 -0.781982 -0.808778 0.208975 0.202390 0.235984 0.197120 0.208976 0.202390 0.235962 0.197116 0.202479 0.202467 0.217627 0.210766 0.211874 0.252111 0.216680 0.215515 0.211874 0.217628 0.210767 0.215514 0.252092 0.216683 0.00000 -7.07673858e-05 -6.25789419e-02 -8.22972967e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.1591 0.0000 0.1591 -91.8561 -81.9363 -90.5159 -0.0003 0.3065 -0.0041 -3.7534 6.1665 -2.4131 -0.0003 0.3065 -0.0041 -0.0059 -8.2174 -0.0202 0.0085 7.0426 -0.0116 -0.0070 0.9095 -0.0006 7.1113 -5621.8514 -730.3550 -274.2615 -0.0459 33.9925 -0.0812 0.1103 30.5104 0.1171 -1039.8710 -991.4215 -169.4906 0.0286 -16.1414 0.0151 0 -579.1140863 4.361E-9 8.804E-6 -2.7905342,4.5846125,-1.7940783,-0.0002498,0.2279079,-0.003032 C01 [X(C12H22N2)] -0.0000708 -0.0625789 -0.0000008 @ -0.000023219 0.000015249 -0.000019105 0.000019402 0.000016169 0.000013122 0.000005248 -0.000017524 0.000008426 0.000006242 0.000009678 0.000012765 -0.000004663 -0.000017762 -0.000007160 -0.000011868 0.000005648 -0.000015682 0.000021896 -0.000025684 -0.000001348 -0.000019079 -0.000025338 0.000005542 -0.000000163 0.000017074 0.000003872 0.000005296 0.000018681 -0.000007600 -0.000008168 -0.000008897 -0.000010799 -0.000001254 -0.000004048 0.000010543 0.000004839 -0.000009847 0.000011927 0.000002279 -0.000006301 -0.000005159 -0.000001964 0.000001906 0.000001264 0.000001984 0.000004266 -0.000003843 0.000001660 -0.000003347 -0.000005551 -0.000008525 0.000002378 0.000000756 0.000002713 0.000002104 -0.000000846 -0.000002119 0.000004357 0.000002930 -0.000007801 -0.000000387 0.000003805 0.000006851 0.000002712 0.000000601 -0.000004068 0.000003647 -0.000007678 0.000003464 0.000003174 0.000008232 -0.000001913 -0.000000866 -0.000000141 0.000004297 0.000007078 -0.000002547 0.000001307 0.000000705 -0.000007822 0.000001858 -0.000003822 -0.000006650 0.000001405 0.000001896 -0.000003678 0.000004478 0.000001133 -0.000009459 -0.000001160 0.000000101 0.000007933 0.000001619 -0.000000810 -0.000000126 -0.000004843 0.000007313 0.000002335 -0.000003557 0.000000657 0.000009748 0.000008394 -0.000003390 0.000007108 -0.000000868 0.000002099 0.000004283 172.1418 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000087978 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26790.inp" -scrdir="/scratch/" chk=000087978-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 000087978 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 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 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 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| 0.000034 0.000010 0.002513 0.000720 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.437101e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.0240560442 184 424 184 54 54 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 36 36 36 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 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871071 0.000000 1.476079 2.487049 0.000000 1.470390 2.483033 2.462359 0.000000 2.487046 1.476082 1.541283 2.906631 0.000000 2.483036 1.470399 2.906639 1.547688 2.462367 0.000000 1.412605 4.279357 2.476808 2.548479 3.730957 3.777575 0.000000 4.279368 1.412615 3.730959 3.777607 2.476786 2.548512 5.687772 0.000000 2.544721 5.340907 3.742476 3.173406 5.004819 4.594849 1.372910 6.739648 0.000000 5.340983 2.544769 5.004852 4.594988 3.742452 3.173529 6.739703 1.372912 7.696076 0.000000 3.865583 6.721330 4.909992 4.656946 6.209111 6.009485 2.489896 8.132250 1.522407 9.110582 0.000000 3.249081 5.639348 4.529934 3.202885 5.676999 4.689849 2.594960 6.951318 1.521338 7.758585 2.554298 0.000000 6.721360 3.865594 6.209088 6.009578 4.909931 4.657036 8.132266 2.489881 9.110554 1.522402 10.537399 9.145687 0.000000 5.639588 3.249227 5.677154 4.690204 4.529974 3.203180 6.951528 2.594998 7.758742 1.521344 9.145855 7.695608 2.554274 0.000000 2.141060 2.813428 1.115181 2.795991 2.176070 3.370069 3.016655 3.880361 4.074375 5.189616 5.285983 4.644903 6.250235 6.017089 0.000000 2.110822 3.433491 1.105724 3.401551 2.176900 3.883654 2.563050 4.593692 3.880640 5.885485 4.760146 4.954820 7.041521 6.580053 1.794145 0.000000 2.104830 3.418149 3.400156 1.102333 3.878582 2.166451 2.687227 4.647010 2.900732 5.271202 4.315796 2.668974 6.727321 5.067826 3.801342 4.202073 0.000000 2.149709 2.794964 2.803911 1.115377 3.360494 2.173344 3.100611 3.910240 3.534277 4.738494 5.054213 3.253094 6.012487 4.987675 2.678799 3.810979 1.800607 0.000000 2.813442 2.141065 2.176078 3.370076 1.115180 2.796010 3.880360 3.016608 5.189570 4.074298 6.250259 6.016895 5.285890 4.644844 3.088038 2.443783 4.146381 4.085210 0.000000 3.433482 2.110822 2.176892 3.883641 1.105726 3.401559 4.593698 2.563017 5.885480 3.880577 7.041573 6.579948 4.760035 4.954800 2.443761 2.555249 4.910715 4.141322 1.794147 0.000000 3.418144 2.104826 3.878576 2.166448 3.400155 1.102330 4.646971 2.687275 5.271045 2.900928 6.727199 5.067433 4.315952 2.669437 4.146353 4.910715 2.527248 2.420680 3.801356 4.202067 0.000000 2.794972 2.149725 3.360508 2.173345 2.803928 1.115380 3.910193 3.100626 4.738317 3.534347 6.012368 4.987249 5.054283 3.253269 4.085211 4.141348 2.420690 3.080967 2.678829 3.811000 1.800618 0.000000 2.081422 4.735669 2.640230 3.450021 3.867072 4.456200 1.101284 6.107969 2.111874 7.228158 2.622841 3.548525 8.585961 7.524154 3.306466 2.251034 3.676630 4.053500 3.833583 4.610373 5.433369 4.457696 0.000000 4.735634 2.081406 3.867036 4.456166 2.640214 3.450018 6.107936 1.101285 7.228082 2.111858 8.585932 7.523939 2.622789 3.548536 3.833514 4.610343 5.433346 4.457644 3.306463 2.251012 3.676617 4.053521 6.423077 0.000000 3.995400 6.826173 4.817764 5.052782 6.094396 6.278879 2.599598 8.229485 2.190977 9.274537 1.104993 3.516221 10.683529 9.393048 5.296164 4.429219 4.864667 5.550630 6.019628 6.854061 7.121626 6.201281 2.250231 8.609483 0.000000 4.587907 7.431043 5.526683 5.322818 6.931303 6.770627 3.250252 8.826413 2.183103 9.841212 1.109401 2.806159 11.226992 9.941063 5.710255 5.371745 5.021595 5.520572 7.092740 7.691268 7.429371 6.899955 3.409013 9.216532 1.792268 0.000000 4.499357 7.263332 5.690785 5.108016 6.859778 6.381296 3.217908 8.665944 2.188711 9.534238 1.110253 2.858917 11.006389 9.398168 6.161786 5.599699 4.550932 5.601141 6.794099 7.772208 7.030921 6.244156 3.400855 9.223624 1.784655 1.778531 0.000000 2.986301 4.970069 4.159123 2.582511 5.202795 4.060712 2.811335 6.199504 2.205217 6.976933 3.508634 1.100387 8.305212 6.976435 4.115136 4.791179 2.211223 2.345388 5.700326 6.063077 4.308837 4.563829 3.878478 6.760932 4.360665 3.743888 3.916426 0.000000 3.833402 6.044611 5.241004 3.570643 6.216027 4.891473 3.252207 7.323012 2.196275 7.979574 2.955811 1.110567 9.408932 7.702260 5.489797 5.700327 2.729482 3.781211 6.433451 7.201595 5.158887 5.018561 4.172382 8.018961 3.952266 3.335795 2.832181 1.789907 0.000000 4.155520 6.572144 5.298011 4.188803 6.559900 5.706287 3.365808 7.864101 2.157613 8.706151 2.689268 1.108432 10.046879 8.699281 5.260355 5.638104 3.735448 4.054508 6.962844 7.388232 6.043770 6.070327 4.187958 8.364681 3.723854 2.482617 3.027225 1.777659 1.774442 0.000000 7.263426 4.499401 6.859844 6.381438 5.690788 5.108107 8.666031 3.217930 9.534279 2.188704 11.006448 9.398071 1.110254 2.858859 6.794191 7.772248 7.031069 6.244356 6.161728 5.599676 4.551070 5.601175 9.223720 3.400865 11.249120 11.644496 11.455224 8.488186 9.628600 10.255628 0.000000 6.826124 3.995368 6.094314 6.278862 4.817695 5.052802 8.229429 2.599575 9.274434 2.190975 10.683464 9.392799 1.104992 3.516207 6.019507 6.853969 7.121635 6.201248 5.296108 4.429111 4.864710 5.550677 8.609453 2.250168 10.769774 11.322974 11.249001 8.542268 9.775032 10.242999 1.784654 0.000000 7.431058 4.587906 6.931220 6.770751 5.526554 5.322953 8.826406 3.250207 9.841176 2.183096 11.226980 9.940899 1.109402 2.806139 7.092651 7.691133 7.429555 6.900103 5.710089 5.371528 5.021845 5.520696 9.216525 3.408907 11.323023 11.979438 11.644427 9.154864 10.140529 10.887869 1.778530 1.792275 0.000000 6.572391 4.155660 6.560020 5.706670 5.298018 4.189141 7.864321 3.365822 8.706333 2.157607 10.047079 8.699316 2.689204 1.108433 6.962985 7.388292 6.044233 6.070758 5.260278 5.638017 3.735956 4.054785 8.364901 4.187923 10.243280 10.888061 10.255765 8.024400 8.655108 9.725239 3.027102 3.723811 2.482556 0.000000 4.970416 2.986531 5.203044 4.061195 4.159235 2.582942 6.199806 2.811417 6.977174 2.205238 8.305459 6.976510 3.508619 1.100384 5.700620 6.063267 4.309361 4.564375 4.115122 4.791226 2.211844 2.345664 6.761238 3.878542 8.542603 9.155105 8.488347 6.365583 6.910254 8.024447 3.916383 4.360673 3.743849 1.777651 0.000000 6.044892 3.833545 6.216243 4.891859 5.241080 3.570898 7.323274 3.252255 7.979785 2.196282 9.409142 7.702321 2.955800 1.110566 6.433730 7.201765 5.159292 5.019061 5.489760 5.700363 2.729890 3.781304 8.019222 4.172412 9.775316 10.140728 9.628746 6.910258 7.655212 8.655120 2.832133 3.952245 3.335806 1.774437 1.789902 0.000000 C12H22N2 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 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,3,4,5,6,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:36NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8571094 0.2541177 0.2344062 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= 8256 NPrTT= 40830 LenC2= 7449 LenP2D= 24229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.21D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -578.801817642780 -578.892600389946 -0.090782747166 -579.072000185253 -0.179399795308 -578.764499092496 0.307501092757 -579.075053154026 -0.310554061530 -579.114126394470 -0.039073240444 -579.114166768312 -0.000040373842 -579.114174984767 -0.000008216455 -579.114079524413 0.000095460354 -579.114079791837 -0.000000267424 -579.114079743389 0.000000048448 -579.114080344053 -0.000000600664 -579.114080347866 -0.000000003812 -579.114080348504 -0.000000000638 -579.114080348508 -0.000000000004 -579.114080348524 -0.000000000016 -579.114080349 16 5.760131693728e+02 -3.146174845758e+03 1.090023539993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024898. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 3.19D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 9.74D+01 2.39D+00. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 1.43D-01 4.93D-02. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 2.64D-05 4.70D-04. 46 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 1.16D-09 3.12D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 3.50D-14 1.59D-08. 1 vectors produced by pass 6 Test12= 7.02D-15 1.00D-09 XBig12= 6.03D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.715 -0.001 137.534 2.320 0.000 103.707 329.459 -0.002 238.670 -2.969 0.000 173.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771.800S 2017-06-16T10:28:03.000+02:00 -14.00148 -14.00148 -9.92539 -9.92531 -9.92358 -9.92351 -9.90959 -9.90958 -9.88571 -9.88570 -9.87984 -9.87983 -9.87660 -9.87660 -0.86645 -0.83032 -0.71658 -0.70591 -0.69875 -0.65573 -0.61661 -0.61073 -0.59960 -0.58777 -0.56214 -0.51149 -0.49480 -0.45754 -0.44075 -0.42150 -0.41476 -0.41051 -0.40269 -0.38919 -0.37943 -0.37179 -0.36767 -0.36201 -0.33950 -0.33739 -0.32745 -0.32716 -0.32692 -0.32108 -0.32062 -0.30862 -0.30127 -0.29891 -0.29108 -0.28476 -0.24683 -0.22982 -0.14696 -0.13727 0.01363 0.01725 0.07462 0.08143 0.08464 0.10192 0.10896 0.11444 0.11559 0.12001 0.12627 0.12744 0.13639 0.13944 0.14130 0.15082 0.15358 0.15606 0.16619 0.16667 0.17463 0.17714 0.18153 0.18794 0.18845 0.19575 0.19769 0.21072 0.21450 0.21546 0.22017 0.22170 0.23597 0.24017 0.24441 0.25020 0.26055 0.27137 0.27838 0.28467 0.29108 0.30273 0.31115 0.31720 0.32954 0.33097 0.34782 0.35354 0.35697 0.36483 0.36797 0.38204 0.38399 0.38779 0.41253 0.41675 0.43270 0.44229 0.44506 0.44550 0.45362 0.47584 0.47805 0.48813 0.50233 0.50405 0.52686 0.53387 0.58571 0.60491 0.63768 0.64692 0.64967 0.67234 0.70965 0.73868 0.77820 0.81419 0.84010 0.84657 0.87534 0.87852 0.90193 0.92710 0.94295 0.95859 0.96718 0.98155 0.98578 0.99245 1.00862 1.04630 1.04782 1.05490 1.08323 1.08862 1.10097 1.11014 1.12350 1.12743 1.12926 1.13337 1.14316 1.17344 1.21638 1.23153 1.23667 1.27315 1.28202 1.30238 1.30302 1.34190 1.37120 1.51915 1.52661 1.54439 22.39538 22.40597 22.51343 22.56361 22.61241 22.61902 22.62244 22.65906 22.66023 22.68676 22.73755 22.74643 31.53341 31.54131 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 35 36 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 H H H H -0.101297 -0.101315 -0.353985 -0.398105 -0.353982 -0.398081 -0.279219 -0.279211 0.351874 0.351861 -0.781985 -0.808806 -0.781979 -0.808779 0.208974 0.202391 0.235987 0.197121 0.208976 0.202391 0.235965 0.197116 0.202482 0.202471 0.217627 0.210766 0.211872 0.252111 0.216681 0.215517 0.211872 0.217628 0.210767 0.215516 0.252092 0.216684 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 N N C C C C C C C C C C C C -0.101297 -0.101315 0.057380 0.035002 0.057385 0.035001 -0.076737 -0.076740 0.351874 0.351861 -0.141719 -0.124496 -0.141711 -0.124487 0.00000 -7.08759496e-05 6.25804363e-02 3.32965153e-05 2.26715056e+02 -8.22554657e-04 1.37534152e+02 2.31965960e+00 4.46122438e-05 1.03707181e+02 -3.1495 -0.0009 -0.0008 -0.0002 8.1671 19.7432 33.5312 48.5728 69.0411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2804 48.5713 69.0388 74.0179 95.6851 137.1259 160.3616 165.7266 192.7131 207.0513 222.7694 241.9338 250.3733 286.1888 286.8961 347.6904 353.8538 366.6827 374.1587 401.1651 441.5714 466.6069 467.2112 508.8829 604.0802 646.7708 774.8400 805.7392 814.7304 832.7002 851.4730 856.2477 861.7538 959.4476 959.7723 963.3031 995.2321 996.1384 1005.0374 1011.3191 1049.3418 1053.8362 1062.8320 1070.2270 1071.3211 1089.6980 1155.5512 1165.1736 1198.5552 1209.1604 1209.2475 1222.1660 1258.3818 1285.3317 1338.3764 1347.4019 1347.4862 1364.1569 1368.6065 1373.4200 1387.8913 1388.1921 1399.6900 1402.1465 1404.2170 1406.2855 1451.6596 1452.5396 1456.5942 1457.1827 1458.8925 1461.0550 1473.1614 1473.5851 1481.0295 1481.3530 1492.0004 1492.6758 1686.3055 1688.1069 2890.0938 2897.4202 2904.9709 2911.0465 2940.9980 2941.2023 2947.5517 2948.0761 3006.3611 3006.3744 3012.6446 3012.7281 3039.0172 3039.8812 3063.2773 3063.3892 3069.4247 3069.6236 3074.3090 3075.7933 3106.9290 3107.1935 3.4443 2.5786 2.8572 2.5584 3.7198 1.6242 1.2025 1.4338 1.1860 1.4445 2.4832 2.0614 2.7002 2.7787 2.4804 2.2260 2.9868 2.3969 1.9199 2.3742 2.5383 2.5037 2.9105 2.6729 5.0191 1.9760 4.1760 3.5515 3.5364 2.4333 1.6658 1.3826 1.4818 1.4188 1.3697 2.0431 1.3284 1.2756 2.0451 2.1058 1.6921 1.6157 1.7807 1.5885 1.5561 1.9968 3.9421 2.2873 1.8495 1.1416 2.3829 1.5370 3.5931 1.6851 1.2717 1.3232 1.8401 1.3967 1.8148 1.4905 1.2541 1.2513 1.3723 1.4160 1.2679 1.2949 1.0684 1.0705 1.0611 1.0772 1.0835 1.0961 1.0496 1.0522 1.0727 1.0718 1.0616 1.0627 6.3376 6.4082 1.0700 1.0708 1.0696 1.0683 1.0379 1.0381 1.0430 1.0428 1.0970 1.0970 1.0938 1.0937 1.0940 1.0888 1.0942 1.0943 1.0908 1.0904 1.0926 1.0885 1.0927 1.0927 0.0022 0.0036 0.0080 0.0083 0.0201 0.0180 0.0182 0.0232 0.0260 0.0365 0.0726 0.0711 0.0997 0.1341 0.1203 0.1585 0.2203 0.1899 0.1584 0.2251 0.2916 0.3212 0.3743 0.4078 1.0791 0.4870 1.4772 1.3585 1.3831 0.9941 0.7116 0.5972 0.6483 0.7695 0.7434 1.1170 0.7752 0.7458 1.2171 1.2690 1.0977 1.0572 1.1851 1.0720 1.0523 1.3970 3.1014 1.8296 1.5654 0.9834 2.0530 1.3526 3.3523 1.6403 1.3421 1.4153 1.9685 1.5314 2.0028 1.6565 1.4233 1.4207 1.5840 1.6402 1.4730 1.5088 1.3265 1.3307 1.3265 1.3476 1.3587 1.3785 1.3421 1.3462 1.3863 1.3857 1.3923 1.3951 10.6182 10.7594 5.2659 5.2964 5.3181 5.3339 5.2894 5.2909 5.3392 5.3399 5.8416 5.8416 5.8489 5.8489 5.9530 5.9280 6.0496 6.0506 6.0547 6.0534 6.0841 6.0675 6.2148 6.2156 0.0938 0.0024 0.0624 1.7605 0.0002 0.3435 0.0622 10.4054 0.7158 4.9511 0.0041 11.6113 1.1643 4.5067 2.1506 0.7234 5.3755 0.3361 2.4480 2.2552 17.7778 3.1307 2.2538 3.7795 0.7536 11.0504 1.4904 0.6695 0.0005 1.1338 3.5922 21.2480 49.3971 1.1221 1.1687 0.3065 1.8202 0.6874 75.4704 1.6039 1.1137 40.6908 0.9931 5.5734 3.6909 4.7582 47.8056 32.8822 291.2100 32.8853 3.7945 11.7192 14.1249 23.7548 1.4704 8.0194 31.9834 0.4108 9.5294 97.4912 10.2996 18.8932 0.2139 90.6431 8.6698 4.3621 9.9213 10.1550 0.3205 71.5923 8.9486 3.6765 6.3419 4.0755 0.6733 13.3754 15.7646 2.4035 266.8783 6.5149 53.2597 42.6750 33.3936 191.4401 137.6903 4.5794 94.5792 94.9613 24.3695 54.1230 70.7553 4.8700 34.0087 37.6998 23.4033 2.4578 42.3030 86.7129 29.1615 23.2842 61.0825 0.1693 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 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.11 0.00 -0.01 0.09 -0.01 -0.01 0.15 0.00 0.01 0.09 -0.01 0.01 0.15 0.02 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.08 0.05 0.05 -0.23 -0.05 -0.04 -0.01 0.05 -0.05 -0.23 -0.05 0.04 -0.01 0.00 -0.03 0.08 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