Gaussian 09 GINC-KIMIK2030 CBGUSER 000035896 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11617.inp" -scrdir="/scratch/" chk=000035896.chk nprocshared=4 mem=7GB #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 000035896 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 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 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 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 5 11 11 7 9 10 11 12 32 6 7 20 8 21 22 23 24 9 25 26 27 28 29 30 31 13 14 15 17 16 18 19 33 19 34 35 36 37 38 39 40 41 1.4235 1.3734 1.2251 1.4682 1.4697 1.4626 1.3813 1.4135 1.0169 1.5254 1.5314 1.0986 1.5232 1.0979 1.0964 1.0992 1.0957 1.5298 1.0973 1.0958 1.0968 1.098 1.096 1.0957 1.0958 1.3877 1.3878 1.3949 1.4945 1.3949 1.4945 1.3948 1.0869 1.3947 1.0869 1.0949 1.0951 1.0956 1.0956 1.0949 1.0952 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 7 7 9 11 11 12 1 1 1 6 6 7 5 5 5 8 8 21 3 3 3 5 5 23 6 6 6 9 9 25 3 3 3 8 8 27 3 3 3 29 29 30 1 1 2 4 4 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 9 10 10 12 32 32 6 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 15 17 17 16 18 18 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 116.3774 111.1961 110.5086 110.4931 128.011 116.9093 115.0795 108.5382 109.7279 108.8206 111.1444 108.4142 110.1409 110.5257 109.8272 110.1221 109.9621 110.4728 105.8282 111.2209 111.1798 108.636 109.7528 110.0173 105.8889 111.2146 109.5012 109.7243 109.5993 109.7438 106.9613 111.1916 109.7697 110.8261 108.1053 109.5561 107.2739 112.2082 110.5587 110.5999 108.3467 108.3541 106.5729 123.2146 109.0418 127.7436 119.4845 119.4912 121.0243 119.4865 121.7707 118.7428 119.4846 121.7649 118.7505 120.0015 120.9858 119.0126 120.0031 120.9784 119.0185 110.3876 110.6252 111.8466 109.3129 107.4822 107.0643 111.8548 110.394 110.6315 107.4917 107.0627 109.2827 120.0 120.0025 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 5 5 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 12 12 32 32 11 11 32 32 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 33 33 14 14 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 7 20 2 4 5 23 24 5 23 24 8 27 28 8 27 28 29 30 31 29 30 31 1 2 1 2 13 14 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 15 17 15 17 16 18 16 18 19 33 19 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 16 41 16 41 15 41 15 41 178.8036 -59.5661 61.0102 -30.0015 149.9643 58.9009 -63.7324 -179.8695 -178.0085 59.3581 -56.7789 -58.9357 -178.5086 63.1766 177.9648 58.3919 -59.9229 -61.6155 177.3048 59.5027 61.8827 -59.1971 -176.9991 -179.9957 -0.0319 -0.1916 179.7721 -90.0002 90.0003 90.1928 -89.8068 173.2182 51.7178 -64.4431 52.4596 -69.0408 174.7983 -68.7301 169.7695 53.6086 -175.8387 -52.3865 63.7437 -55.7834 67.6688 -176.2011 64.3883 -172.1595 -56.0293 -52.5469 68.731 -174.1565 68.8737 -169.8484 -52.7359 -174.6799 -53.4021 63.7105 55.8924 176.4518 -66.9537 -65.3281 55.2314 171.8259 177.4906 -61.9499 54.6446 -179.9995 0.0054 0.0001 -179.9951 -179.9966 -0.0041 0.0039 179.9963 -0.01 -179.9462 179.9853 0.0491 65.5305 -55.5921 -174.847 -114.4647 124.4127 5.1577 0.0021 179.9376 -179.9906 -0.0551 174.7278 -65.628 55.4652 -5.2797 114.3644 -124.5423 0.016 -179.9686 179.9535 -0.0311 -0.012 179.9726 -179.9487 0.0358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11004 LenP2D= 34966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00462 0.00560 0.00646 0.00671 0.00808 0.00868 0.00939 0.01378 0.01627 0.01670 0.01714 0.01863 0.02003 0.02125 0.02157 0.02159 0.02164 0.02170 0.02199 0.02431 0.03142 0.03755 0.04287 0.04595 0.04720 0.05005 0.05053 0.05667 0.05955 0.06059 0.06539 0.06645 0.07105 0.07121 0.07237 0.07256 0.07423 0.07509 0.07757 0.07881 0.08045 0.08689 0.08910 0.09168 0.09254 0.12117 0.13385 0.15164 0.15650 0.15869 0.15900 0.15978 0.15990 0.15993 0.16000 0.16011 0.16024 0.16034 0.16085 0.16208 0.16241 0.16687 0.18822 0.21114 0.21538 0.22182 0.23620 0.24157 0.24676 0.24978 0.25085 0.25687 0.26314 0.28317 0.29056 0.29339 0.29642 0.32992 0.33334 0.33575 0.33756 0.33854 0.33880 0.33994 0.34016 0.34047 0.34121 0.34128 0.34148 0.34155 0.34175 0.34183 0.34196 0.34226 0.34239 0.34283 0.34586 0.34931 0.35124 0.35180 0.35266 0.35419 0.36618 0.38350 0.40413 0.42655 0.43093 0.44865 0.45133 0.46564 0.46757 0.48572 0.49641 0.51617 0.59079 0.91768 RFO step: Lambda=-1.16112047D-07. 1 2 3 0.00150270 0.00000267 0.00000000 0.00000190 0.00000047 0.00000047 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 R37 R38 R39 R40 R41 R42 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.82156 2.67180 2.37202 2.79657 2.79971 2.78677 2.61861 2.71547 1.93220 2.89658 2.91336 2.08819 2.92461 2.09442 2.08803 2.12127 2.08656 2.91485 2.09111 2.09050 2.08979 2.12388 2.11649 2.08799 2.08718 2.69407 2.69785 2.67945 2.86244 2.67198 2.87052 2.66474 2.07164 2.66815 2.07169 2.08802 2.09007 2.08474 2.08392 2.08957 2.09595 2.07030 2.02635 1.95038 1.96129 1.97245 2.19969 2.00546 2.06674 1.85758 1.90905 1.89550 1.94566 1.95157 1.90316 1.91426 1.89518 1.92163 1.91681 1.93964 1.87546 1.91326 1.95764 1.90178 1.89272 1.90795 1.88990 1.93416 1.91853 1.91807 1.89616 1.91574 1.88026 1.92687 1.89110 1.94301 1.92127 1.90682 1.87404 1.97880 1.91439 1.91381 1.88446 1.88483 1.88502 2.17605 1.88080 2.22633 2.11076 2.05084 2.12063 2.05697 2.13094 2.09507 2.07110 2.10789 2.10417 2.11967 2.07092 2.09245 2.10705 2.07963 2.09641 1.93388 1.94247 1.93279 1.86113 1.89979 1.89163 1.93238 1.94498 1.95911 1.88726 1.86735 1.86903 2.09045 2.09632 2.09639 2.72163 -1.45743 0.61786 -0.01241 3.12925 1.05194 -1.05164 3.13926 -2.99249 1.18712 -0.90517 -1.05106 3.12693 1.06995 2.99932 0.89412 -1.16285 -1.11710 3.05817 0.99087 1.11000 -0.99792 -3.06521 -3.11094 0.03072 -0.13391 3.00775 -0.99697 2.19087 2.31438 -0.78097 3.02810 0.93340 -1.11548 0.94770 -1.14700 3.08731 -1.18782 3.00067 0.95179 -3.05248 -0.90992 1.14716 -1.00296 1.13960 -3.08650 1.16017 -2.98045 -0.92337 -0.93271 1.16352 -3.05312 1.14875 -3.03821 -0.97166 -3.06159 -0.96536 1.10118 0.98255 3.06960 -1.15977 -1.12697 0.96008 3.01389 3.10433 -1.09181 0.96201 -3.12641 -0.00689 -0.03293 3.08659 3.11151 -0.03814 0.01644 -3.13320 0.02399 -3.13623 -3.09599 0.02696 1.32475 -0.74302 -2.84845 -1.83939 2.37603 0.27060 0.00985 3.13688 -3.12370 0.00333 -2.98294 -0.88164 1.21473 0.15044 2.25175 -1.93507 0.00123 3.13455 -3.12150 0.01182 -0.01865 3.13121 3.13765 0.00432 -0.00010 -0.00001 -0.00003 0.00002 0.00005 0.00007 -0.00001 0.00006 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00016 0.00031 0.00025 0.00032 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00005 -0.00027 -0.00028 -0.00025 -0.00015 -0.00019 -0.00026 -0.00015 -0.00019 -0.00026 -0.00010 -0.00014 -0.00020 0.00005 -0.00001 0.00008 0.00011 0.00005 0.00014 0.00010 0.00003 0.00013 0.00019 0.00026 -0.00001 0.00006 -0.00015 -0.00020 0.00004 -0.00001 0.00001 0.00011 -0.00005 0.00004 -0.00027 -0.00029 -0.00036 -0.00021 -0.00022 -0.00029 -0.00008 -0.00010 -0.00003 -0.00005 0.00126 0.00123 0.00123 0.00121 0.00117 0.00118 -0.00005 -0.00006 -0.00015 -0.00015 0.00009 0.00009 0.00010 0.00011 -0.00035 -0.00003 0.00003 0.00006 0.00025 0.00027 -0.00006 0.00028 0.00002 0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00006 0.00003 -0.00016 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00008 0.00003 0.00002 0.00011 -0.00004 0.00006 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00001 0.00012 0.00001 -0.00042 -0.00051 -0.00042 0.00009 -0.00009 0.00003 -0.00003 0.00010 -0.00010 -0.00008 0.00008 -0.00010 -0.00009 0.00004 -0.00002 0.00003 0.00014 0.00026 0.00003 -0.00009 -0.00020 -0.00006 0.00006 0.00005 -0.00003 0.00000 0.00013 -0.00002 -0.00013 0.00010 -0.00018 -0.00012 0.00006 0.00010 0.00004 -0.00021 -0.00003 0.00000 0.00009 0.00007 0.00011 -0.00003 0.00000 0.00003 -0.00039 0.00017 0.00023 -0.00008 -0.00009 0.00018 -0.00014 0.00015 -0.00001 -0.00006 0.00003 0.00002 -0.00003 0.00004 -0.00002 -0.00013 -0.00004 0.00006 -0.00005 0.00003 0.00013 0.00003 0.00005 -0.00008 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00066 0.00055 0.00069 0.00116 0.00161 -0.00049 -0.00043 -0.00046 -0.00151 -0.00146 -0.00149 0.00052 0.00049 0.00063 0.00150 0.00148 0.00161 0.00072 0.00078 0.00066 -0.00004 0.00001 -0.00010 0.00217 0.00264 -0.00085 -0.00039 -0.00253 -0.00249 0.00058 0.00062 0.00013 0.00027 0.00013 0.00021 0.00034 0.00020 0.00023 0.00037 0.00022 0.00011 0.00018 0.00010 0.00006 0.00013 0.00006 -0.00005 0.00002 -0.00006 -0.00036 -0.00018 -0.00036 -0.00054 -0.00036 -0.00054 -0.00036 -0.00018 -0.00036 0.00002 -0.00010 0.00004 -0.00006 -0.00018 -0.00004 0.00004 -0.00008 0.00006 0.00028 0.00060 0.00024 0.00056 -0.00026 -0.00023 -0.00020 -0.00017 -0.00006 -0.00004 -0.00037 -0.00034 0.00015 0.00032 0.00014 0.00047 0.00064 0.00046 -0.00001 -0.00009 -0.00004 -0.00012 0.00338 0.00344 0.00341 0.00340 0.00346 0.00344 -0.00015 -0.00004 -0.00018 -0.00007 0.00019 0.00008 0.00026 0.00015 2.82121 2.67177 2.37205 2.79663 2.79995 2.78704 2.61854 2.71575 1.93222 2.89663 2.91334 2.08822 2.92461 2.09443 2.08800 2.12133 2.08659 2.91469 2.09115 2.09051 2.08980 2.12389 2.11649 2.08797 2.08717 2.69398 2.69777 2.67947 2.86246 2.67209 2.87048 2.66480 2.07165 2.66816 2.07169 2.08806 2.09004 2.08473 2.08391 2.08956 2.09601 2.07031 2.02647 1.95040 1.96088 1.97194 2.19927 2.00555 2.06665 1.85761 1.90901 1.89561 1.94556 1.95148 1.90324 1.91416 1.89509 1.92167 1.91679 1.93967 1.87561 1.91353 1.95766 1.90169 1.89252 1.90789 1.88996 1.93421 1.91850 1.91807 1.89630 1.91572 1.88012 1.92696 1.89092 1.94289 1.92133 1.90692 1.87407 1.97859 1.91436 1.91381 1.88455 1.88490 1.88513 2.17602 1.88080 2.22636 2.11036 2.05101 2.12086 2.05689 2.13084 2.09525 2.07097 2.10804 2.10415 2.11961 2.07096 2.09247 2.10703 2.07967 2.09640 1.93375 1.94243 1.93285 1.86108 1.89981 1.89176 1.93241 1.94503 1.95903 1.88726 1.86735 1.86903 2.09053 2.09626 2.09636 2.72229 -1.45688 0.61855 -0.01125 3.13086 1.05145 -1.05207 3.13880 -2.99400 1.18566 -0.90666 -1.05055 3.12742 1.07058 3.00082 0.89560 -1.16124 -1.11638 3.05895 0.99154 1.10995 -0.99791 -3.06531 -3.10877 0.03335 -0.13476 3.00736 -0.99949 2.18839 2.31496 -0.78035 3.02823 0.93366 -1.11536 0.94791 -1.14665 3.08751 -1.18758 3.00103 0.95201 -3.05238 -0.90974 1.14726 -1.00290 1.13974 -3.08644 1.16012 -2.98043 -0.92342 -0.93307 1.16334 -3.05349 1.14821 -3.03857 -0.97220 -3.06195 -0.96554 1.10082 0.98257 3.06950 -1.15973 -1.12703 0.95990 3.01386 3.10437 -1.09189 0.96207 -3.12613 -0.00629 -0.03269 3.08714 3.11125 -0.03837 0.01624 -3.13338 0.02393 -3.13627 -3.09636 0.02662 1.32490 -0.74270 -2.84831 -1.83892 2.37667 0.27106 0.00984 3.13679 -3.12374 0.00321 -2.97957 -0.87820 1.21814 0.15385 2.25521 -1.93163 0.00108 3.13451 -3.12168 0.01175 -0.01846 3.13129 3.13791 0.00448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.007943 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.696094e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 5 11 11 7 9 10 11 12 32 6 7 20 8 21 22 23 24 9 25 26 27 28 29 30 31 13 14 15 17 16 18 19 33 19 34 35 36 37 38 39 40 41 1.4931 1.4139 1.2552 1.4799 1.4815 1.4747 1.3857 1.437 1.0225 1.5328 1.5417 1.105 1.5476 1.1083 1.1049 1.1225 1.1042 1.5425 1.1066 1.1062 1.1059 1.1239 1.12 1.1049 1.1045 1.4256 1.4276 1.4179 1.5147 1.414 1.519 1.4101 1.0963 1.4119 1.0963 1.1049 1.106 1.1032 1.1028 1.1058 1.1091 1.0956 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 7 7 9 11 11 12 1 1 1 6 6 7 5 5 5 8 8 21 3 3 3 5 5 23 6 6 6 9 9 25 3 3 3 8 8 27 3 3 3 29 29 30 1 1 2 4 4 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 9 10 10 12 32 32 6 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 15 17 17 16 18 18 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 116.1012 111.7488 112.3739 113.0131 126.0329 114.9043 118.4153 106.4315 109.3803 108.6043 111.4782 111.8165 109.043 109.6791 108.5861 110.1014 109.8249 111.1334 107.4562 109.6219 112.1644 108.9642 108.4448 109.3176 108.2832 110.8192 109.9238 109.8974 108.6422 109.7637 107.7309 110.4015 108.3518 111.3265 110.0805 109.2529 107.3744 113.3768 109.6867 109.6532 107.9716 107.993 108.0037 124.6787 107.7618 127.5595 120.9374 117.5045 121.5034 117.8556 122.0937 120.0386 118.6655 120.773 120.5598 121.4479 118.6552 119.8883 120.7251 119.1539 120.1157 110.8031 111.2954 110.7407 106.6348 108.8497 108.3822 110.7173 111.4393 112.2489 108.1318 106.9913 107.0875 119.7742 120.1101 120.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 5 5 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 12 12 32 32 11 11 32 32 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 33 33 14 14 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 5 5 5 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 6 7 20 2 4 5 23 24 5 23 24 8 27 28 8 27 28 29 30 31 29 30 31 1 2 1 2 13 14 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 15 17 15 17 16 18 16 18 19 33 19 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 16 41 16 41 15 41 15 155.9378 -83.5044 35.4006 -0.7111 179.2927 60.2716 -60.2545 179.8665 -171.4572 68.0167 -51.8623 -60.2215 179.1598 61.3037 171.8482 51.2295 -66.6266 -64.0052 175.2202 56.7729 63.5981 -57.1765 -175.6238 -178.244 1.7599 -7.6725 172.3313 -57.1219 125.5279 132.6041 -44.7461 173.4971 53.4796 -63.9125 54.2995 -65.7181 176.8899 -68.0568 171.9256 54.5336 -174.8945 -52.1345 65.7276 -57.4655 65.2944 -176.8435 66.4729 -170.7671 -52.905 -53.4404 66.6646 -174.931 65.8186 -174.0764 -55.672 -175.4163 -55.3113 63.0931 56.2957 175.8749 -66.45 -64.5709 55.0083 172.6834 177.8649 -62.556 55.1191 -179.1299 -0.3948 -1.8866 176.8485 178.2764 -2.1851 0.9422 -179.5194 1.3748 -179.6929 -177.3874 1.5449 75.9026 -42.5719 -163.2042 -105.3892 136.1362 15.504 0.5645 179.7301 -178.9749 0.1907 -170.91 -50.5142 69.5992 8.6197 129.0155 -110.8712 0.0706 179.5967 -178.8488 0.6773 -1.0685 179.4054 179.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286970 0.000000 3.714248 4.265921 0.000000 2.243223 2.341023 5.291750 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5.804454 4.792051 7.807965 3.694600 6.785932 8.047075 6.500224 9.148690 8.870455 7.926574 4.636587 2.403579 2.789655 1.394884 2.415819 0.000000 4.381272 3.903325 7.795904 2.870547 5.680168 6.647376 6.406226 8.049889 8.515423 8.642798 3.534373 2.518509 1.494453 3.794935 2.486771 4.283872 0.000000 4.381343 3.902772 5.686381 2.870682 5.082815 6.250543 4.449852 7.178029 6.682962 5.679962 3.534537 2.518560 3.794914 1.494498 4.283921 2.486896 5.036566 0.000000 6.370729 5.256157 8.769331 4.188901 7.471273 8.725263 7.419074 9.923208 9.813792 9.031179 5.155654 2.775375 2.415967 2.415931 1.394797 1.394750 3.774002 3.774066 0.000000 2.059707 2.588242 2.770512 3.975560 1.098607 2.143008 2.170435 2.798875 3.335132 4.102421 2.656712 5.162178 5.922261 5.872453 7.183063 7.142014 5.768932 5.661612 7.717679 0.000000 2.585585 4.691910 3.384217 4.523521 2.160589 1.097854 2.838093 2.160339 2.836885 4.558398 3.908142 5.916504 6.854582 6.547007 8.195093 7.939619 6.725282 6.052558 8.670927 3.051403 0.000000 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8.503052 9.811267 8.374551 3.803003 5.929754 2.375043 6.373596 6.205720 6.808996 0.000000 3.985161 4.171595 6.524201 2.744906 5.171959 6.191923 5.080461 7.448072 7.333409 6.963044 3.476821 2.828435 4.199396 2.181278 4.864451 3.331698 5.291124 1.105753 4.531504 5.722261 5.895686 6.589672 4.666759 4.689655 7.969771 8.214678 8.368814 7.150520 6.802490 8.064029 6.676593 2.640744 5.941487 3.594110 5.422971 5.368468 6.258210 1.788218 0.000000 4.492766 5.104730 7.627620 2.978432 5.897908 6.627797 6.158675 8.051098 8.197506 8.273142 4.147012 2.967535 4.296640 2.193946 4.886838 3.238999 5.418959 1.109129 4.477055 6.496213 6.208927 6.799766 5.685499 5.992605 8.625043 8.667577 9.286795 7.944756 8.097283 9.359861 8.133898 2.450437 5.962012 3.427179 5.875019 5.293825 6.278032 1.777948 1.781455 0.000000 7.551764 6.313201 10.526402 5.352157 8.756514 9.925509 9.182273 11.242752 11.518464 11.118088 6.293272 3.916003 3.455618 3.447175 2.176853 2.178518 4.716619 4.724887 1.095555 8.669445 10.052872 9.859859 9.299150 8.530678 11.333841 12.101662 12.488740 11.717364 11.352125 12.105895 10.545090 5.884553 2.506029 2.511654 5.298197 5.479901 4.717869 4.730439 5.450015 5.359801 0.000000 0.8723103 0.1517462 0.1448695 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 10818 LenP2D= 34121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.200913048689 -843.203438303415 -0.002525254726 -843.484980372290 -0.281542068875 -843.420851450264 0.064128922026 -843.607728820429 -0.186877370165 -843.632319593075 -0.024590772646 -843.633010693693 -0.000691100618 -843.633125669252 -0.000114975559 -843.633138964391 -0.000013295139 -843.633216286211 -0.000077321820 -843.633215953639 0.000000332572 -843.633216722787 -0.000000769149 -843.633216779297 -0.000000056510 -843.633216798866 -0.000000019569 -843.633216801768 -0.000000002903 -843.633216801876 -0.000000000108 -843.633216801904 -0.000000000028 -843.633216802 17 8.406823537389e+02 -4.894686583367e+03 1.746030118040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44951897e-02 2.81796095e-01 1.35306175e+00 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 8 8 7 7 6 6 6 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 0.008809075 -0.015577609 0.036207409 0.006852036 0.012192941 -0.044963542 -0.002985776 -0.001273654 -0.004579172 -0.012429935 -0.008243744 0.014078670 -0.027212027 0.000742416 -0.012753123 0.005696699 -0.005364412 0.005195938 -0.001568453 0.001558532 -0.009399094 -0.002109582 0.000085434 -0.001946282 -0.005949555 -0.008472221 -0.007759698 -0.001422148 0.001504073 -0.011685923 0.019974906 -0.001597458 0.022832549 -0.005643117 -0.002274960 -0.009785230 0.014642804 -0.020257862 -0.006032121 -0.001138672 0.025000428 0.003500870 0.011255842 0.002558507 -0.001796597 0.010152903 0.005386747 -0.001060178 -0.001150367 -0.006241956 0.000085334 -0.004602083 0.004008181 0.002447507 0.010266133 0.003843657 -0.002578986 -0.001200459 0.002928604 -0.007225414 0.002503461 0.003889077 0.006234581 0.001611413 -0.006106750 -0.001798195 0.002240818 0.001228682 0.016426487 0.002527870 0.000749149 -0.006111248 -0.001791450 -0.000045906 -0.006271158 -0.004875294 -0.001995406 0.004412225 -0.004110385 0.004942842 -0.003104666 0.001486530 0.004395924 0.015163829 0.001903596 0.007536488 0.013059578 -0.006196807 0.000387460 -0.000900088 0.005288438 0.001299533 -0.003078146 -0.008240970 -0.002836058 0.003604015 0.002531244 -0.005774416 -0.001318110 -0.001459150 0.006166422 0.001157642 -0.006669761 -0.003685250 -0.002554484 -0.006041111 -0.004826147 0.003329846 0.004781973 -0.001012835 -0.001410542 0.003095657 0.004026486 -0.000405381 -0.007926459 -0.000071562 -0.002115651 -0.007150484 -0.001159670 0.004255121 0.006252646 0.002386296 -0.001358571 0.044963542 0.009137394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.656854349920 -843.656875730666 -0.000021380746 -843.656875105498 0.000000625168 -843.656875853560 -0.000000748061 -843.656875865823 -0.000000012264 -843.656875872342 -0.000000006519 -843.656875872704 -0.000000000361 -843.656875872766 -0.000000000063 -843.656875872760 0.000000000006 -843.656875873 9 8.394081103506e+02 -4.821424238840e+03 1.710283029541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792791 -18.742934 -14.034816 -13.988072 -10.042230 -9.951660 -9.943911 -9.917117 -9.916787 -9.914740 -9.913998 -9.908564 -9.901119 -9.900045 -9.898379 -9.897906 -9.895791 -9.895475 -9.878444 -1.000434 -0.921390 -0.862154 -0.840410 -0.772782 -0.724672 -0.709564 -0.689202 -0.674925 -0.633043 -0.625610 -0.610609 -0.584967 -0.557338 -0.542937 -0.532411 -0.508273 -0.496594 -0.489703 -0.461030 -0.437982 -0.428656 -0.417856 -0.414350 -0.399365 -0.396690 -0.386490 -0.379379 -0.375605 -0.372972 -0.367015 -0.357769 -0.356920 -0.355781 -0.350388 -0.342305 -0.333453 -0.327359 -0.324034 -0.304527 -0.303305 -0.301671 -0.298390 -0.291074 -0.286057 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2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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-0.000005525 0.000004366 0.000006412 -0.000008848 0.000007596 -0.000007887 0.000004601 0.000004202 -0.000003232 0.000008220 -0.000000761 -0.000004034 0.000001370 0.000010742 0.000032042 0.000006444 -0.000001361 -0.000001134 -0.000002972 0.000006117 -0.000002498 -0.000010462 -0.000005495 -0.000007132 -0.000001951 -0.000000278 -0.000000732 0.000003085 -0.000008652 -0.000000009 -0.000004515 -0.000005231 0.000004628 -0.000011093 -0.000000867 -0.000004041 -0.000001497 0.000013404 0.000004324 0.000008692 0.000002611 -0.000007087 -0.000004217 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035896 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12850.inp" -scrdir="/scratch/" chk=000035896-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 000035896 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 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 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| 0.000404 0.000089 0.061694 0.027027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.0762437670 234 544 234 71 71 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 41 41 41 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 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365176 0.000000 3.776221 4.444887 0.000000 2.261527 2.369881 5.753698 0.000000 1.493103 2.802025 2.469650 3.646282 0.000000 2.423556 4.223560 2.932294 4.642938 1.532805 0.000000 2.476663 3.320271 1.479882 4.340544 1.541687 2.541017 0.000000 3.801814 5.211403 2.483429 6.047858 2.518407 1.547636 2.932252 0.000000 4.243370 5.454315 1.481540 6.440550 2.916420 2.543875 2.451494 1.542470 0.000000 4.929815 5.311151 1.474696 6.681880 3.799104 4.352072 2.454836 3.815153 2.465353 0.000000 1.413853 1.255217 4.525511 1.385707 2.466955 3.698440 3.195159 4.954799 5.304745 5.509731 0.000000 3.657732 3.000995 6.939117 1.436963 4.955723 6.041352 5.538497 7.409564 7.757773 7.747578 2.515493 0.000000 4.457015 3.266772 7.606771 2.490720 5.586170 6.686617 6.319517 7.988171 8.463132 8.469298 3.189622 1.425641 0.000000 4.590079 4.126807 7.716169 2.449047 5.928614 6.999722 6.265956 8.374031 8.561499 8.356246 3.603426 1.427641 2.489519 0.000000 5.832190 4.496102 8.878103 3.764550 6.959142 8.096022 7.591040 9.385011 9.806322 9.640938 4.536338 2.435549 1.417903 2.834687 0.000000 5.935217 5.152668 8.977720 3.740997 7.235792 8.352431 7.554646 9.711468 9.894416 9.553535 4.836474 2.444189 2.851056 1.413952 2.441178 0.000000 4.315903 3.035047 7.292288 2.969622 5.199759 6.199157 6.171113 7.402111 8.064064 8.301856 3.169065 2.573240 1.514738 3.886755 2.540697 4.364833 0.000000 4.553385 4.679261 7.466185 2.869028 5.883332 6.835874 5.998141 8.190555 8.222000 7.996589 3.938126 2.562159 3.880062 1.519015 4.353676 2.547691 5.133971 0.000000 6.460063 5.306187 9.498085 4.256636 7.682452 8.836485 8.138574 10.164814 10.455877 10.137320 5.216772 2.820460 2.466815 2.456173 1.410122 1.411924 3.846716 3.848792 0.000000 2.122067 2.465400 2.761851 3.894804 1.105020 2.197611 2.170150 2.851867 3.371970 4.069695 2.574983 5.043641 5.401585 6.172281 6.751652 7.376231 4.779344 6.376425 7.627626 0.000000 2.587021 4.745319 3.364311 4.701915 2.158886 1.108317 2.815557 2.187921 2.836149 4.617686 3.993193 6.137832 6.971871 6.922239 8.359968 8.319178 6.683713 6.538715 8.957497 3.092727 0.000000 2.696758 4.420131 3.922766 4.671653 2.175897 1.104936 3.499053 2.202076 3.510608 5.377974 3.852980 6.027717 6.522787 7.097748 7.939490 8.408120 5.873098 7.086273 8.780616 2.508217 1.784367 0.000000 2.645693 3.943708 2.168768 4.398763 2.175304 2.817965 1.122527 3.352087 2.751140 2.820251 3.523757 5.631699 6.616562 6.155012 7.862462 7.492094 6.667606 5.623335 8.250793 3.084895 2.632819 3.826643 0.000000 2.763074 2.793650 2.114535 4.131139 2.173061 3.490010 1.104159 3.924802 3.399834 2.636568 2.970094 5.123523 5.848960 5.800051 7.021866 6.992156 5.804310 5.637964 7.529313 2.450593 3.817671 4.325753 1.804688 0.000000 4.188072 5.167402 2.756471 6.330973 2.816702 2.187888 3.360618 1.106570 2.166778 4.073068 5.134281 7.611162 8.005453 8.693307 9.383822 9.968866 7.247931 8.686678 10.279076 2.704370 3.101605 2.514130 4.051673 4.168264 0.000000 4.597798 6.212233 3.438146 6.829700 3.480093 2.187306 3.922735 1.106243 2.181046 4.633144 5.845361 8.226658 8.829442 9.169785 10.240759 10.530519 8.223400 8.918543 11.015193 3.870127 2.497187 2.562799 4.150656 4.963400 1.787144 0.000000 5.300989 6.327470 2.109409 7.486700 3.911940 3.504350 3.395809 2.184830 1.105870 2.636245 6.300774 8.777259 9.422488 9.601077 10.754343 10.913390 8.952727 9.281211 11.437867 4.185432 3.851726 4.355792 3.750354 4.211418 2.471595 2.537434 0.000000 4.420475 5.936163 2.160852 6.572739 3.349713 2.838820 2.747804 2.187613 1.123909 2.809993 5.594700 7.922688 8.783097 8.582709 10.117606 9.951420 8.536786 8.052584 10.647530 4.070143 2.675362 3.857815 2.569156 3.749593 3.093618 2.485403 1.796779 0.000000 5.196211 5.848253 2.177107 6.894394 4.252166 4.688772 2.803339 4.264105 2.812660 1.119998 5.866875 7.976713 8.851294 8.426390 10.005049 9.647975 8.838221 7.869114 10.370858 4.755358 4.690326 5.777855 2.709570 3.061541 4.757004 4.946272 3.057020 2.696122 0.000000 5.842099 6.177556 2.119764 7.676100 4.578840 4.938342 3.406125 4.076611 2.699975 1.104918 6.450927 8.750285 9.397989 9.414204 10.576752 10.600634 9.122512 9.092212 11.132053 4.720920 5.281942 5.913984 3.829836 3.638581 4.184452 4.771416 2.393853 3.164684 1.799692 0.000000 5.039582 4.946065 2.119018 6.505717 4.054904 4.929446 2.683335 4.593255 3.413542 1.104490 5.335898 7.413622 8.069787 7.982687 9.147178 9.083938 7.966855 7.715540 9.613179 4.169067 5.265837 5.900373 3.168999 2.386780 4.719252 5.517922 3.639174 3.817694 1.799592 1.787491 0.000000 2.291204 3.216064 5.912769 1.022476 3.781580 4.512839 4.481121 5.996611 6.415845 6.867371 2.039344 2.123356 3.293854 2.732330 4.480777 4.093146 3.798412 2.708460 4.806605 4.265963 4.346751 4.536779 4.315942 4.470136 6.432567 6.659433 7.502764 6.392446 6.949556 7.877139 6.824395 0.000000 6.584143 5.079609 9.522190 4.652666 7.610303 8.733916 8.312651 9.968866 10.458840 10.310663 5.277360 3.427813 2.168647 3.930917 1.096266 3.434677 2.724508 5.449920 2.175061 7.269059 9.094600 8.499965 8.685680 7.729913 9.861455 10.828594 11.363580 10.855384 10.759690 11.193325 9.788558 5.408847 0.000000 6.742489 6.082187 9.679168 4.616969 8.051229 9.149991 8.246312 10.505816 10.599106 10.155588 5.727547 3.437481 3.947343 2.170575 3.436019 1.096290 5.460983 2.742846 2.179145 8.273218 9.025150 9.265086 8.075776 7.673284 10.829689 11.308480 11.623354 10.572736 10.153875 11.223950 9.672826 4.831655 4.342108 0.000000 4.092568 2.361678 6.591147 3.168957 4.714253 5.846200 5.583017 6.896102 7.466100 7.544451 2.903579 3.003008 2.168906 4.331691 3.177238 4.894076 1.104934 5.477358 4.435206 4.135117 6.453008 5.625832 6.218990 5.131101 6.646973 7.795883 8.287645 8.035299 8.167657 8.312912 7.149197 4.107017 3.328293 5.973797 0.000000 3.811059 3.142149 7.012745 2.752948 4.734499 5.517807 5.901260 6.787264 7.602072 8.156079 2.952645 2.799479 2.175909 4.170793 3.359977 4.868427 1.106016 5.224772 4.553822 4.394520 5.973896 5.059789 6.352344 5.732442 6.678516 7.515039 8.514861 8.039340 8.666753 8.963478 7.967308 3.382416 3.637098 5.942783 1.773087 0.000000 5.375251 4.045606 8.268469 4.027737 6.198717 7.136093 7.209106 8.295612 9.026374 9.284994 4.264670 3.464080 2.166807 4.640298 2.640031 4.848232 1.103199 5.996444 4.038818 5.692195 7.665435 6.718134 7.747100 6.831648 8.057257 9.090025 9.877325 9.547190 9.868801 10.063610 8.924720 4.805514 2.375921 5.921501 1.795992 1.791614 0.000000 5.607009 5.629427 8.311448 3.951823 6.890241 7.855555 6.868209 9.173770 9.105204 8.708829 4.982274 3.469070 4.655883 2.169943 4.853982 2.639991 6.020724 1.102761 4.047007 7.394732 7.511392 8.151784 6.430619 6.447908 9.695814 9.900010 10.147114 8.880340 8.503052 9.811267 8.374551 3.803003 5.929753 2.375043 6.373596 6.205720 6.808996 0.000000 3.985161 4.171595 6.524202 2.744906 5.171959 6.191923 5.080462 7.448072 7.333409 6.963044 3.476821 2.828435 4.199396 2.181277 4.864451 3.331698 5.291124 1.105753 4.531504 5.722261 5.895687 6.589672 4.666759 4.689655 7.969771 8.214679 8.368814 7.150521 6.802490 8.064030 6.676594 2.640744 5.941486 3.594110 5.422971 5.368468 6.258210 1.788218 0.000000 4.492765 5.104730 7.627620 2.978432 5.897907 6.627797 6.158674 8.051098 8.197506 8.273142 4.147012 2.967535 4.296641 2.193947 4.886838 3.239000 5.418959 1.109129 4.477056 6.496213 6.208927 6.799766 5.685498 5.992606 8.625042 8.667577 9.286794 7.944755 8.097283 9.359861 8.133898 2.450436 5.962012 3.427179 5.875019 5.293825 6.278032 1.777948 1.781455 0.000000 7.551763 6.313201 10.526402 5.352157 8.756513 9.925509 9.182273 11.242752 11.518464 11.118087 6.293272 3.916002 3.455618 3.447175 2.176852 2.178518 4.716619 4.724887 1.095555 8.669445 10.052872 9.859859 9.299150 8.530678 11.333840 12.101663 12.488740 11.717365 11.352125 12.105895 10.545090 5.884553 2.506030 2.511654 5.298197 5.479900 4.717869 4.730439 5.450014 5.359801 0.000000 C15H22N2O2 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 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,8,15,16,6,9,7,13,14,5,12,11,4,3,2,1/E:(1,2)(6,7)(11,12)/CRV:4.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s6;s3s8;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8723103 0.1517462 0.1448695 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= 12561 NPrTT= 63300 LenC2= 10818 LenP2D= 34121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.245925509960 -843.190944340933 0.054981169027 -843.487180382386 -0.296236041453 -843.489561330493 -0.002380948107 -843.614570642359 -0.125009311866 -843.656065194138 -0.041494551779 -843.656720947914 -0.000655753777 -843.656981014634 -0.000260066719 -843.656986785125 -0.000005770491 -843.656909467039 0.000077318086 -843.656909401945 0.000000065094 -843.656910006896 -0.000000604952 -843.656910145633 -0.000000138736 -843.656910172994 -0.000000027361 -843.656910174689 -0.000000001695 -843.656910174783 -0.000000000095 -843.656910174797 -0.000000000014 -843.656910174842 -0.000000000045 -843.656910175 18 8.394077989242e+02 -4.821423510858e+03 1.710282557992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502117. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.10D+02 1.03D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 7.40D+01 3.01D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.91D-01 4.67D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.01D-05 7.29D-04. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.01D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.26D-13 7.47D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.17D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.418 -7.202 170.506 -14.054 -11.146 137.618 361.276 -18.365 300.543 -33.014 -44.559 254.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3145S Fri May 5 10:13:56 2017 -18.79279 -18.74293 -14.03483 -13.98811 -10.04223 -9.95166 -9.94392 -9.91713 -9.91680 -9.91475 -9.91400 -9.90857 -9.90113 -9.90005 -9.89838 -9.89791 -9.89579 -9.89548 -9.87844 -1.00044 -0.92139 -0.86216 -0.84043 -0.77279 -0.72467 -0.70957 -0.68920 -0.67493 -0.63305 -0.62561 -0.61061 -0.58497 -0.55734 -0.54294 -0.53241 -0.50828 -0.49659 -0.48971 -0.46104 -0.43800 -0.42866 -0.41786 -0.41435 -0.39936 -0.39669 -0.38649 -0.37938 -0.37561 -0.37297 -0.36702 -0.35777 -0.35692 -0.35578 -0.35039 -0.34231 -0.33345 -0.32736 -0.32403 -0.30453 -0.30331 -0.30167 -0.29839 -0.29108 -0.28606 -0.27960 -0.25002 -0.24201 -0.22424 -0.21068 -0.19974 -0.16197 -0.03838 -0.02895 -0.00021 0.04498 0.06417 0.08511 0.08644 0.09830 0.10000 0.11154 0.11225 0.11513 0.12041 0.12243 0.12711 0.13385 0.13941 0.14228 0.14593 0.15511 0.15963 0.16080 0.16407 0.17045 0.17336 0.17627 0.17712 0.18339 0.18552 0.18928 0.19458 0.19902 0.20620 0.20905 0.21497 0.22648 0.23407 0.23663 0.24535 0.24842 0.25059 0.25472 0.25692 0.26925 0.27577 0.27626 0.28632 0.30043 0.30360 0.31181 0.31837 0.32795 0.33924 0.34226 0.35101 0.35389 0.35670 0.36622 0.37148 0.37346 0.37963 0.38341 0.39073 0.39213 0.39614 0.40249 0.40357 0.41537 0.42490 0.42692 0.43889 0.44853 0.45094 0.45907 0.46566 0.47548 0.48781 0.49442 0.50510 0.51294 0.53213 0.54243 0.55691 0.56633 0.57330 0.58753 0.61501 0.63316 0.63737 0.65643 0.68578 0.70379 0.71615 0.74641 0.76740 0.78136 0.79493 0.81977 0.82729 0.85103 0.86058 0.86426 0.87191 0.88969 0.90507 0.92302 0.92451 0.94324 0.96020 0.96723 0.97086 0.97615 0.99526 1.01781 1.02060 1.04737 1.05950 1.06891 1.07202 1.08912 1.09625 1.10382 1.12133 1.14655 1.15002 1.16382 1.17158 1.18512 1.19059 1.20089 1.20669 1.22022 1.23216 1.26231 1.28994 1.31975 1.33713 1.38750 1.44449 1.45252 1.48939 1.54392 1.70503 1.77977 22.31144 22.40758 22.47830 22.55801 22.56506 22.58085 22.59767 22.62504 22.62674 22.64866 22.65701 22.67681 22.68724 22.69725 22.79844 31.50894 31.54160 41.54276 41.55438 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 37 38 39 40 41 O O N N C C C 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 -0.329088 -0.258738 -0.062224 -0.482261 0.052422 -0.457958 -0.437363 -0.391436 -0.365062 -0.622037 0.242566 0.133914 0.363468 0.338167 -0.411113 -0.419879 -0.828401 -0.833275 -0.233178 0.249870 0.203875 0.226830 0.179788 0.256262 0.213666 0.199750 0.213472 0.171352 0.187206 0.223515 0.230921 0.325642 0.232358 0.232081 0.285255 0.222494 0.217434 0.235152 0.244557 0.224735 0.225262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.329088 -0.258738 -0.062224 -0.156619 0.302292 -0.027253 -0.001313 0.021980 0.019761 0.019604 0.242566 0.133914 0.363468 0.338167 -0.178755 -0.187798 -0.103217 -0.128830 -0.007916 0.00000 3.20528290e-01 5.81132653e-01 -9.64734931e-01 2.43418139e+02 -7.20161245e+00 1.70506153e+02 -1.40542325e+01 -1.11461237e+01 1.37618099e+02 -10.8626 -0.0009 -0.0003 0.0004 4.1141 5.9127 21.9563 27.8707 46.4925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4920 27.6639 46.4472 71.8122 90.8219 95.0188 138.6546 157.8070 168.3609 177.3826 191.4463 206.5685 227.8034 236.1405 246.9054 288.3151 296.2133 314.6876 320.3237 350.8843 392.9109 414.7754 445.1131 455.1122 467.1232 512.2349 516.7726 521.8731 543.0677 572.4770 593.4873 674.0580 696.7767 707.4522 750.8274 767.1783 778.4994 830.1097 865.8269 867.8612 895.5280 898.8669 912.0711 936.8333 957.4804 974.7139 980.2536 987.5757 1003.3580 1026.0655 1039.9022 1045.7407 1053.5862 1069.5089 1094.6832 1098.6176 1123.8448 1127.7745 1144.1697 1155.8941 1170.6750 1177.6486 1209.1521 1230.0465 1249.9916 1260.8388 1261.9273 1280.2756 1280.8762 1292.0701 1316.5486 1338.3489 1348.8437 1358.2714 1368.3539 1372.3719 1400.4067 1401.3102 1431.8262 1434.2920 1453.9426 1454.8712 1457.8472 1459.7587 1462.2657 1470.6795 1471.8432 1478.0558 1479.3871 1482.7588 1487.9259 1493.6649 1604.5842 1604.9543 1669.6259 2815.4286 2833.5106 2859.7627 2963.1437 2980.6795 2986.6720 2994.5207 3019.4104 3029.9908 3036.8653 3041.3946 3049.4200 3054.9273 3062.9965 3067.0158 3078.3750 3088.3801 3090.0954 3121.4162 3131.4184 3156.8140 3533.5370 3.2746 4.6744 4.4915 5.0777 5.2369 3.3291 2.5278 3.3072 1.1284 1.3808 2.5554 2.0617 1.8426 1.7499 2.2578 3.1697 3.5905 3.1004 3.3492 2.3225 2.5113 3.9349 4.0230 2.5709 2.9336 3.4094 3.0708 3.2621 3.2230 3.3596 1.3838 6.1539 7.3606 5.1171 5.2168 2.4790 1.2218 4.0661 2.9230 1.4100 3.1620 1.3104 2.4972 2.8397 1.7261 1.3619 2.2325 1.6486 5.3619 1.7965 1.7044 1.6411 1.5852 1.7664 1.5590 1.7276 1.6314 1.7548 1.5584 3.1776 2.4098 1.1926 1.6916 3.2970 1.7799 1.3555 1.5275 1.6098 2.2753 1.3075 1.3046 1.4285 1.5165 1.5362 3.3444 1.8366 1.2398 1.2673 1.1840 1.9080 1.7110 1.1047 1.1498 1.0758 1.0642 1.0962 1.0955 1.4636 1.0949 1.0543 1.3025 1.6003 5.8758 6.6473 8.7417 1.0710 1.0682 1.0579 1.0419 1.0364 1.0615 1.0620 1.0726 1.0868 1.0855 1.0925 1.0923 1.0986 1.0970 1.1013 1.1009 1.0998 1.0981 1.0857 1.0919 1.0995 1.0755 0.0009 0.0021 0.0057 0.0154 0.0255 0.0177 0.0286 0.0485 0.0188 0.0256 0.0552 0.0518 0.0563 0.0575 0.0811 0.1552 0.1856 0.1809 0.2025 0.1685 0.2284 0.3989 0.4696 0.3137 0.3772 0.5271 0.4832 0.5234 0.5600 0.6487 0.2872 1.6474 2.1055 1.5089 1.7327 0.8596 0.4363 1.6508 1.2911 0.6257 1.4941 0.6238 1.2240 1.4684 0.9324 0.7623 1.2639 0.9473 3.1804 1.1144 1.0859 1.0574 1.0368 1.1905 1.1007 1.2285 1.2140 1.3150 1.2020 2.5014 1.9458 0.9745 1.4571 2.9391 1.6386 1.2696 1.4332 1.5546 2.1994 1.2860 1.3323 1.5075 1.6256 1.6699 3.6895 2.0380 1.4326 1.4662 1.4301 2.3127 2.1310 1.3777 1.4398 1.3507 1.3406 1.3969 1.3982 1.8839 1.4119 1.3656 1.6991 2.1036 8.9134 10.0884 14.3577 5.0019 5.0533 5.0974 5.3900 5.4252 5.5789 5.6108 5.7616 5.8789 5.8983 5.9540 5.9847 6.0407 6.0638 6.1035 6.1467 6.1804 6.1777 6.2322 6.3085 6.4557 7.9116 0.0740 0.7082 0.4415 0.8534 2.9306 0.7853 2.6495 3.1595 0.4421 0.4708 0.8563 8.0540 0.9758 6.8336 1.9235 3.1821 5.4680 0.0690 5.2688 8.7085 4.7957 0.4277 9.5193 2.5957 3.2953 0.3943 1.2094 0.7790 13.0140 0.6462 80.1318 3.1407 16.9644 23.9794 8.9836 2.9928 56.3986 4.4872 7.9049 6.0126 0.6966 0.2129 7.9077 6.8644 0.4419 3.7264 40.7700 28.2341 330.9488 16.6822 4.8772 8.0263 14.0284 23.0190 11.8407 2.2772 26.4709 11.1563 51.5672 407.9014 19.3824 7.9549 7.0787 24.7728 4.8948 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