Gaussian 09 GINC-KIMIK2030 CBGUSER 000225265 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.62559999999985 0 1 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14371.inp" -scrdir="/scratch/" chk=000225265.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225265 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 35 14 14 14 14 14 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 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 2 2 2 2 2 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 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 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 R43 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 15 17 41 17 18 17 19 18 19 18 42 43 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 15 30 31 14 32 33 16 34 35 36 37 38 39 40 1.7185 1.4885 1.3674 1.018 1.3922 1.3819 1.4014 1.3605 1.401 1.3605 1.3718 1.0073 1.0086 1.5347 1.5346 1.1073 1.1073 1.5345 1.1073 1.1073 1.5347 1.1071 1.1071 1.5348 1.1081 1.1081 1.5345 1.1071 1.1071 1.5325 1.1085 1.1085 1.5353 1.1069 1.1069 1.5271 1.1076 1.1076 1.1167 1.1167 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 15 15 17 17 17 18 18 18 42 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 15 15 30 11 11 11 14 14 32 13 13 13 16 16 34 2 2 2 12 12 36 14 14 14 38 38 39 2 2 3 3 3 5 1 1 4 2 2 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 17 41 41 18 19 19 42 43 43 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 16 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 3 4 4 5 6 6 4 5 5 121.4937 119.3521 119.1542 115.2025 114.8451 114.5634 120.4877 120.2406 119.2718 111.3933 109.9345 109.935 109.8324 109.8318 105.7605 111.2978 109.8044 109.8048 109.9834 109.9828 105.8225 111.4037 109.9202 109.9201 109.8272 109.8258 105.7912 111.2666 109.8184 109.8185 109.9979 109.9982 105.7967 111.4238 109.8885 109.8894 109.8555 109.855 105.7742 110.3639 109.7078 109.7064 110.4453 110.4498 106.0787 111.4802 109.9788 109.9782 109.764 109.7644 105.7141 111.7105 109.8639 109.8645 109.7026 109.7022 105.8274 109.9516 109.1486 109.1447 111.2677 111.2714 105.9521 111.6227 111.1782 111.6238 107.4062 107.3744 107.4051 116.9744 119.049 123.9766 124.5579 118.2619 117.1802 116.5341 116.6114 126.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 17 17 17 41 41 41 15 15 41 41 18 18 17 17 19 19 17 17 19 19 18 18 42 42 43 43 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 17 17 19 19 18 18 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 36 37 12 36 37 3 4 3 4 2 4 5 6 2 3 1 5 3 6 1 4 3 5 3 5 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 2 36 37 2 36 37 2 36 37 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 40 179.8021 57.4895 -57.8834 -0.2216 -122.5342 122.0929 179.9886 -0.0062 0.0123 -179.9826 -179.998 -0.0035 -0.0012 179.9915 -179.9989 0.0066 179.9985 -0.0057 0.0022 -179.9906 179.9974 0.0015 0.0188 -179.988 179.9885 -0.0183 179.9935 57.9718 -57.9853 -58.0226 179.9557 63.9986 58.0099 -64.0118 -179.9689 179.9945 58.02 -58.0328 57.9516 -64.023 179.9242 -57.9622 -179.9368 64.0104 -179.9864 -57.9576 57.9844 -58.0685 63.9603 179.9023 58.0956 -179.8756 -63.9337 -179.968 58.03 -57.966 -57.9396 -179.9417 64.0624 58.0048 -63.9972 -179.9932 179.9851 58.0647 -58.0898 58.0604 -63.86 179.9855 -58.0899 179.9897 63.8353 -179.9929 58.0207 -58.0065 -57.9718 -179.9582 64.0146 57.9852 -64.0012 179.9716 -179.9935 -58.945 58.9604 -58.5095 62.5391 -179.5556 58.5212 179.5697 -62.5249 -179.9746 58.0412 -57.9907 -57.8643 -179.8484 64.1197 57.9155 -64.0687 179.8994 60.1405 -179.9474 -60.0361 -177.7826 -57.8705 62.0408 -61.9368 57.9753 177.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 9729 LenP2D= 30083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00306 0.00307 0.00307 0.00308 0.00309 0.00310 0.00337 0.00408 0.00521 0.01135 0.01766 0.01829 0.01917 0.01939 0.02065 0.02065 0.02118 0.02124 0.02218 0.03410 0.03412 0.03412 0.03421 0.03425 0.03454 0.03480 0.03554 0.04254 0.04767 0.04770 0.04771 0.04774 0.04776 0.04803 0.04818 0.04834 0.05358 0.05483 0.05565 0.08218 0.08355 0.08401 0.08411 0.08414 0.08430 0.08432 0.08433 0.08976 0.12126 0.12228 0.12251 0.12266 0.12269 0.12280 0.12282 0.12283 0.12595 0.14065 0.15296 0.16000 0.16002 0.16009 0.16065 0.16272 0.21009 0.21896 0.21904 0.21908 0.21909 0.21909 0.21910 0.21943 0.21949 0.23685 0.24992 0.25000 0.25009 0.25198 0.25952 0.26129 0.28938 0.28992 0.28996 0.29005 0.29011 0.29016 0.29286 0.29632 0.31655 0.31904 0.31995 0.32756 0.32760 0.32804 0.32811 0.32854 0.32858 0.32886 0.32886 0.32886 0.32894 0.32904 0.32904 0.32905 0.32923 0.32929 0.33427 0.34061 0.34139 0.34462 0.34782 0.42946 0.43750 0.44795 0.45639 0.46273 0.46652 0.48123 0.50450 0.51096 0.52525 0.52953 RFO step: Lambda=-4.18235771D-07. 1 2 3 0.00165776 0.00000128 0.00000000 0.00000046 0.00000004 0.00000004 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 R43 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 A77 A78 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 D104 D105 D106 D107 3.44247 2.78595 2.57368 1.93057 2.60095 2.57855 2.62323 2.54192 2.62774 2.53960 2.58407 1.92110 1.92187 2.91995 2.92037 2.09781 2.09780 2.91993 2.09792 2.09792 2.92035 2.09814 2.09814 2.91902 2.09659 2.09660 2.92052 2.09812 2.09812 2.91074 2.09712 2.09713 2.92136 2.09825 2.09825 2.91819 2.09619 2.09619 2.09144 2.09149 2.09102 2.08928 2.09102 2.16578 2.09197 2.02544 2.00286 1.97702 1.97277 2.08488 2.07325 2.12506 1.97622 1.90781 1.90780 1.90694 1.90692 1.85418 1.97595 1.90648 1.90650 1.90796 1.90795 1.85510 1.97803 1.90717 1.90718 1.90672 1.90672 1.85392 1.97060 1.90763 1.90763 1.90912 1.90919 1.85617 1.97805 1.90733 1.90732 1.90664 1.90664 1.85375 1.95777 1.90704 1.90705 1.91135 1.91139 1.86701 1.97788 1.90823 1.90823 1.90583 1.90585 1.85372 1.97195 1.90494 1.90494 1.91197 1.91199 1.85432 1.92519 1.90926 1.90947 1.93042 1.93035 1.85789 1.93667 1.94690 1.93666 1.88153 1.87778 1.88153 2.05028 2.05476 2.17814 2.18654 2.06750 2.02915 2.01690 2.01725 2.24904 3.14006 1.01295 -1.01597 -0.00182 -2.12893 2.12533 -3.14153 0.00020 0.00034 -3.14111 -3.14155 -0.00011 0.00013 3.14156 3.14154 0.00011 -3.14128 -0.00013 -0.00014 -3.14158 3.14129 0.00015 0.00006 3.14151 -3.14154 -0.00010 -3.14124 1.01153 -1.01082 -1.01099 -3.14141 1.11942 1.01172 -1.11869 -3.14105 -3.14133 1.01111 -1.01058 1.01112 -1.11962 -3.14132 -1.01062 -3.14136 1.12013 -3.14083 -1.01174 1.01316 -1.01124 1.11785 -3.14043 1.01274 -3.14134 -1.11644 -3.14156 1.01086 -1.01080 -1.01057 -3.14134 1.12019 1.01062 -1.12014 3.14138 -3.14068 1.01957 -1.01768 1.01424 -1.10869 3.13724 -1.01237 -3.13530 1.11063 3.14157 1.01130 -1.01134 -1.01047 -3.14074 1.11981 1.01043 -1.11984 3.14071 -3.14041 -1.02585 1.02802 -1.01994 1.09461 -3.13470 1.02227 3.13682 -1.09249 3.14149 1.00975 -1.00995 -1.01010 3.14135 1.12165 1.00988 -1.12186 -3.14156 1.04323 3.14148 -1.04346 -3.11216 -1.01391 1.08433 -1.08456 1.01368 3.11193 0.00007 0.00020 -0.00008 -0.00006 -0.00001 -0.00007 0.00013 0.00001 0.00018 0.00005 -0.00009 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00010 -0.00001 0.00012 0.00002 -0.00004 -0.00004 0.00007 0.00004 -0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 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0.00007 0.00064 0.00000 -0.00008 -0.00003 -0.00018 0.00025 -0.00004 0.00044 0.00008 0.00007 0.00008 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00003 0.00013 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00024 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00014 0.00004 0.00004 -0.00002 -0.00002 0.00005 0.00008 0.00005 -0.00009 -0.00022 0.00030 0.00004 -0.00006 0.00004 0.00042 0.00011 -0.00054 0.00007 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00014 -0.00002 0.00000 -0.00007 -0.00006 0.00000 0.00006 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00022 -0.00009 -0.00010 -0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00001 0.00001 0.00001 0.00000 -0.00012 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00012 -0.00003 -0.00003 0.00000 0.00002 -0.00008 0.00003 0.00005 0.00004 -0.00006 -0.00001 -0.00006 0.00004 -0.00013 0.00009 -0.00009 -0.00009 0.00018 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-0.00025 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00027 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00017 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00067 -0.00021 0.00088 0.00013 -0.00024 -0.00027 0.00055 0.00030 -0.00086 0.00015 0.00001 -0.00002 -0.00002 -0.00002 -0.00012 0.00013 -0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00010 0.00002 0.00000 0.00000 -0.00003 -0.00010 0.00025 -0.00007 -0.00007 0.00002 0.00004 -0.00019 0.00010 -0.00002 0.00001 -0.00001 0.00001 -0.00010 -0.00015 0.00008 0.00010 0.00011 0.00012 -0.00026 0.00010 0.00002 0.00001 0.00000 -0.00001 -0.00014 0.00011 0.00002 0.00002 0.00002 0.00002 -0.00023 0.00033 -0.00021 -0.00024 0.00014 0.00018 -0.00022 0.00010 0.00015 0.00011 -0.00018 -0.00002 -0.00018 0.00023 -0.00024 0.00001 -0.00001 0.00008 -0.00007 -0.00021 -0.00016 0.00037 0.00032 0.00008 0.00060 0.00050 0.00025 0.00077 0.00036 -0.00014 0.00019 -0.00031 -0.00045 0.00010 -0.00008 0.00045 0.00021 -0.00034 -0.00071 0.00063 0.00029 -0.00023 0.00073 -0.00061 -0.00022 0.00027 -0.00028 0.00020 -0.00011 -0.00016 -0.00004 -0.00002 -0.00007 0.00005 -0.00017 -0.00022 -0.00009 0.00010 0.00002 0.00013 -0.00001 -0.00008 0.00002 0.00016 0.00008 0.00019 0.00006 0.00021 -0.00011 0.00012 0.00026 -0.00005 -0.00002 0.00012 -0.00019 -0.00002 -0.00007 0.00006 0.00007 0.00002 0.00015 -0.00007 -0.00011 0.00001 -0.00018 -0.00028 -0.00007 -0.00027 -0.00037 -0.00015 -0.00008 -0.00018 0.00004 0.00009 0.00000 0.00015 0.00013 0.00004 0.00019 0.00001 -0.00008 0.00007 0.00004 0.00008 0.00000 0.00012 0.00016 0.00008 -0.00007 -0.00003 -0.00011 0.00002 -0.00010 0.00015 0.00012 -0.00001 0.00024 -0.00005 -0.00017 0.00007 0.00004 -0.00002 -0.00007 0.00016 0.00011 0.00006 -0.00008 -0.00014 -0.00019 3.44328 2.78670 2.57347 1.93039 2.60091 2.57836 2.62370 2.54188 2.62837 2.53965 2.58383 1.92115 1.92188 2.91997 2.92036 2.09781 2.09781 2.91995 2.09792 2.09791 2.92034 2.09814 2.09814 2.91903 2.09660 2.09661 2.92051 2.09811 2.09812 2.91048 2.09713 2.09713 2.92130 2.09825 2.09825 2.91802 2.09622 2.09622 2.09144 2.09148 2.09101 2.08932 2.09101 2.16511 2.09176 2.02632 2.00300 1.97678 1.97250 2.08543 2.07356 2.12420 1.97637 1.90783 1.90778 1.90691 1.90690 1.85406 1.97607 1.90647 1.90651 1.90794 1.90794 1.85500 1.97813 1.90719 1.90718 1.90671 1.90670 1.85382 1.97085 1.90756 1.90756 1.90914 1.90923 1.85597 1.97815 1.90730 1.90733 1.90663 1.90665 1.85365 1.95762 1.90711 1.90715 1.91146 1.91151 1.86675 1.97797 1.90824 1.90824 1.90584 1.90583 1.85358 1.97206 1.90497 1.90496 1.91200 1.91201 1.85409 1.92552 1.90905 1.90923 1.93056 1.93052 1.85767 1.93676 1.94705 1.93677 1.88135 1.87776 1.88135 2.05051 2.05452 2.17816 2.18653 2.06757 2.02909 2.01669 2.01709 2.24941 3.14039 1.01303 -1.01537 -0.00132 -2.12868 2.12610 -3.14117 0.00006 0.00054 -3.14142 3.14119 -0.00001 0.00006 -3.14117 -3.14143 -0.00023 3.14120 0.00050 0.00015 3.14138 -3.14116 -0.00046 -0.00016 -3.14141 3.14136 0.00011 -3.14135 1.01137 -1.01086 -1.01102 -3.14148 1.11947 1.01155 -1.11891 -3.14114 -3.14124 1.01114 -1.01046 1.01111 -1.11970 -3.14130 -1.01046 -3.14128 1.12032 -3.14077 -1.01153 1.01306 -1.01113 1.11811 -3.14048 1.01272 -3.14122 -1.11664 -3.14158 1.01080 -1.01074 -1.01051 -3.14131 1.12034 1.01055 -1.12025 3.14140 -3.14087 1.01929 -1.01775 1.01397 -1.10906 3.13709 -1.01245 -3.13548 1.11067 -3.14153 1.01131 -1.01119 -1.01035 -3.14070 1.12000 1.01043 -1.11992 3.14078 -3.14037 -1.02577 1.02802 -1.01983 1.09477 -3.13462 1.02220 3.13679 -1.09260 3.14151 1.00965 -1.00980 -1.00998 3.14134 1.12189 1.00983 -1.12203 -3.14149 1.04327 3.14146 -1.04353 -3.11200 -1.01381 1.08438 -1.08464 1.01355 3.11174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000029 0.007347 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.994780e-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 R43 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 15 17 41 17 18 17 19 18 19 18 42 43 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 15 30 31 14 32 33 16 34 35 36 37 38 39 40 1.8217 1.4743 1.3619 1.0216 1.3764 1.3645 1.3882 1.3451 1.3905 1.3439 1.3674 1.0166 1.017 1.5452 1.5454 1.1101 1.1101 1.5452 1.1102 1.1102 1.5454 1.1103 1.1103 1.5447 1.1095 1.1095 1.5455 1.1103 1.1103 1.5403 1.1097 1.1098 1.5459 1.1103 1.1103 1.5442 1.1093 1.1093 1.1067 1.1068 1.1065 1.1056 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 A77 A78 15 15 17 17 17 18 18 18 42 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 15 15 30 11 11 11 14 14 32 13 13 13 16 16 34 2 2 2 12 12 36 14 14 14 38 38 39 2 2 3 3 3 5 1 1 4 2 2 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 17 41 41 18 19 19 42 43 43 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 16 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 3 4 4 5 6 6 4 5 5 124.0901 119.8608 116.0491 114.7557 113.275 113.0314 119.4546 118.7886 121.7569 113.2289 109.3095 109.3089 109.2593 109.2587 106.2366 113.2135 109.2335 109.2345 109.318 109.3175 106.2896 113.3327 109.2727 109.2731 109.247 109.2473 106.2217 112.9072 109.2991 109.2992 109.3843 109.3884 106.3505 113.334 109.2817 109.2814 109.2422 109.2424 106.212 112.172 109.2652 109.2657 109.5122 109.5149 106.9719 113.3239 109.3334 109.3333 109.1962 109.197 106.2103 112.9846 109.1452 109.1449 109.548 109.5488 106.2446 110.3053 109.3927 109.4044 110.6048 110.6007 106.4492 110.9629 111.5491 110.9625 107.8038 107.5889 107.8038 117.4724 117.7293 124.7983 125.2793 118.4587 116.2619 115.56 115.5797 128.8603 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D104 D105 D106 17 17 17 41 41 41 15 15 41 41 18 18 17 17 19 19 17 17 19 19 18 18 42 42 43 43 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 13 13 13 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 17 17 19 19 18 18 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 12 36 37 12 36 37 3 4 3 4 2 4 5 6 2 3 1 5 3 6 1 4 3 5 3 5 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 2 36 37 2 36 37 2 36 37 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 179.9125 58.038 -58.2107 -0.1044 -121.9788 121.7725 -179.9967 0.0116 0.0196 -179.9722 180.0026 -0.0063 0.0075 -180.0016 -180.0028 0.0061 180.0181 -0.0076 -0.0083 180.0006 -180.0171 0.0086 0.0034 -180.0049 180.0028 -0.0055 -179.9798 57.9565 -57.916 -57.9257 -179.9894 64.1381 57.9673 -64.0964 -179.9688 -179.9852 57.9325 -57.9022 57.9327 -64.1496 -179.9843 -57.9043 -179.9866 64.1787 -179.9566 -57.9683 58.05 -57.9401 64.0482 -179.9335 58.026 -179.9857 -63.9675 -179.9983 57.9181 -57.9146 -57.9016 -179.9852 64.1821 57.9043 -64.1793 179.988 -179.9478 58.4171 -58.309 58.1118 -63.5233 179.7507 -58.0045 -179.6396 63.6343 -180.0015 57.9433 -57.9453 -57.8959 -179.9511 64.1603 57.8931 -64.1621 179.9493 -179.932 -58.7771 58.9011 -58.4384 62.7165 -179.6052 58.5718 179.7267 -62.595 179.994 57.8544 -57.8657 -57.8744 179.9861 64.266 57.8618 -64.2778 -179.9979 59.7728 179.9935 -59.7861 -178.3137 -58.093 62.1274 -62.1409 58.0798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 261.62559999999985 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0.67270 0.88946 0.90782 0.92152 0.16492 0.20372 0.23473 1.17446 0.81435 0.78614 0.23196 0.87518 0.86706 0.77805 -0.02081 0.17437 0.19375 1.17449 0.81434 0.78642 0.23220 0.87003 0.86693 0.76972 0.11049 0.12528 0.18917 1.17438 0.81429 0.78112 0.45437 0.89957 0.85339 0.80293 0.24933 0.00312 0.22849 0.51511 0.28499 0.51510 0.28499 0.51514 0.28644 0.51514 0.28646 0.51533 0.28704 0.51533 0.28701 0.51397 0.28271 0.51398 0.28272 0.51512 0.28937 0.51513 0.28938 0.51347 0.27409 0.51349 0.27426 0.51507 0.29302 0.51507 0.29300 0.51504 0.28800 0.51504 0.28801 0.50815 0.25697 0.50822 0.25711 0.51518 0.27175 0.51570 0.26573 0.51518 0.27176 0.49106 0.17904 0.49239 0.17331 0.49081 0.16976 2.0119 -3.9554 0.0051 4.4377 -122.3497 -123.1666 -124.0245 23.7409 -0.0592 -0.0271 0.8306 0.0137 -0.8443 23.7409 -0.0592 -0.0271 -167.8090 -80.5537 -1.2810 -23.2336 -179.1704 0.1371 6.7541 -16.1839 -0.3329 0.3194 -22260.6112 -1278.1923 -192.2340 1654.4808 -1.8747 450.3593 0.4676 4.1334 0.6683 -3946.6562 -3940.5255 -254.2383 -1.9265 0.6062 83.9975 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 0 0 261.62559999999985 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044563 0.000000 4.528876 2.340670 0.000000 2.691159 2.353968 2.449909 0.000000 2.690468 4.108303 2.446884 2.425664 0.000000 5.031769 4.686007 2.347348 4.108814 2.342260 0.000000 9.913119 6.396306 8.733845 7.858799 10.203374 11.081002 0.000000 9.044272 5.049445 7.360112 6.762874 9.012324 9.702596 1.545173 0.000000 11.414275 7.630028 9.937119 9.271879 11.566974 12.276811 1.545396 2.580584 0.000000 7.513161 3.854343 6.194414 5.309759 7.629039 8.536792 2.580159 1.545162 3.962934 0.000000 12.388324 8.962069 11.293649 10.425484 12.782286 13.640610 2.582298 3.964238 1.545382 5.162456 0.000000 6.836803 2.474269 4.791737 4.346275 6.484953 7.137669 3.959146 2.575193 5.155773 1.544679 6.504015 0.000000 13.862068 10.212408 12.517315 11.813890 14.133067 14.854914 3.965536 5.162964 2.582381 6.509069 1.545472 7.738150 0.000000 14.900187 11.535630 13.862226 12.998694 15.362696 16.207847 5.164975 6.510384 3.965916 7.745134 2.582677 9.070493 1.545916 0.000000 5.297592 1.474261 3.732847 2.834159 5.079693 6.044447 5.140306 3.944565 6.487698 2.560151 7.722603 1.540300 9.054055 10.305280 0.000000 16.347291 12.789008 15.092288 14.365400 16.698976 17.428226 6.506647 7.739566 5.158986 9.070558 3.961358 10.314745 2.576610 1.544241 11.622219 0.000000 3.962129 1.361932 1.376362 1.388152 2.746385 3.568416 7.625827 6.344123 8.919576 5.050431 10.205692 3.781847 11.499216 12.786934 2.505809 14.074300 0.000000 3.961777 3.553318 1.364512 2.741750 1.390541 1.367432 9.921523 8.602184 11.182671 7.351782 12.497569 6.027270 13.765005 15.076160 4.814152 16.341605 2.308493 0.000000 1.821674 3.532575 2.707202 1.345129 1.343900 3.524774 9.191062 8.108002 10.613575 6.650742 11.751114 5.677589 13.150344 14.319487 4.176333 15.697175 2.282981 2.280769 0.000000 9.761788 6.579264 8.902990 7.852955 10.225870 11.233946 1.110111 2.180439 2.179984 2.809103 2.810969 4.248977 4.253286 5.283027 5.258148 6.686633 7.739454 10.035444 9.159485 0.000000 9.762057 6.578853 8.901960 7.852849 10.225161 11.232595 1.110108 2.180429 2.179974 2.809419 2.810735 4.248730 4.253144 5.282805 5.258565 6.686427 7.738888 10.034394 9.159185 1.775901 0.000000 9.401593 5.170532 7.403086 7.031422 9.185931 9.713450 2.179499 1.110173 2.808613 2.180585 4.250957 2.803238 5.279957 6.688360 4.235762 7.817081 6.489680 8.680095 8.362680 3.095448 2.534940 0.000000 9.401830 5.171371 7.404615 7.031987 9.187124 9.715295 2.179510 1.110170 2.808311 2.180577 4.250917 2.803905 5.279745 6.688284 4.235649 7.816928 6.490712 8.681637 8.363459 2.535248 3.095447 1.776616 0.000000 11.698824 7.710445 9.969217 9.469138 11.702771 12.285883 2.180288 2.809147 1.110286 4.250743 2.179942 5.273098 2.810670 4.253411 6.667974 5.276021 9.023570 11.242972 10.809127 2.535409 3.095605 3.132333 2.579397 0.000000 11.698949 7.709847 9.968031 9.468884 11.701951 12.284374 2.180295 2.808916 1.110289 4.250803 2.179948 5.272656 2.810697 4.253446 6.668111 5.276011 9.022857 11.241789 10.808709 3.095619 2.535603 2.579474 3.131461 1.776013 0.000000 7.311541 4.148583 6.427779 5.299507 7.656786 8.731248 2.809016 2.179817 4.251112 1.109469 5.281065 2.180497 6.688835 7.824997 2.788152 9.201159 5.218030 7.501972 6.605273 3.132630 2.581264 2.535390 3.095544 4.785350 4.443891 0.000000 7.311666 4.148803 6.428689 5.299787 7.657624 8.732454 2.809660 2.179823 4.251330 1.109475 5.281703 2.180554 6.689196 7.825610 2.787367 9.201603 5.218585 7.502989 6.605808 2.581618 3.134170 3.095557 2.534838 4.443450 4.785598 1.776203 0.000000 12.268144 9.093661 11.424558 10.421390 12.800074 13.764438 2.811268 4.252718 2.180384 5.281201 1.110275 6.684660 2.179950 2.810718 7.802227 4.249973 10.290849 12.587759 11.726584 3.134611 2.582663 4.444088 4.786012 3.095716 2.535638 5.163927 5.461673 0.000000 12.267986 9.094139 11.425565 10.421587 12.800789 13.765756 2.811237 4.252849 2.180381 5.281123 1.110276 6.684983 2.179954 2.810700 7.802078 4.250025 10.291443 12.588786 11.726933 2.582882 3.134201 4.786165 4.444463 2.535647 3.095720 5.460491 5.164499 1.775881 0.000000 7.298960 2.713058 4.857879 4.750610 6.722321 7.152735 4.246963 2.805876 5.274811 2.179163 6.682874 1.109749 7.817762 9.199456 2.178516 10.374032 4.020346 6.137512 6.032950 4.783249 4.439077 2.575948 3.132372 5.454875 5.155419 2.531664 3.095152 6.806981 7.036459 0.000000 7.300551 2.714160 4.859795 4.752206 6.724410 7.154915 4.246858 2.805032 5.274105 2.179172 6.682701 1.109753 7.817184 9.199237 2.178554 10.373538 4.022039 6.139628 6.034827 4.440131 4.782942 3.129952 2.575745 5.155142 5.452926 3.095121 2.532489 7.035993 6.807805 1.783838 0.000000 14.098574 10.273963 12.544130 11.970646 14.245735 14.863720 4.254706 5.282308 2.812404 6.689551 2.181185 7.818165 1.110345 2.179796 9.185430 2.802744 11.581394 13.815354 13.309983 4.447273 4.788684 5.460371 5.163036 2.583639 3.135203 7.041762 6.814258 3.096262 2.536331 7.941688 7.738780 0.000000 14.098716 10.273552 12.543226 11.970483 14.245101 14.862513 4.254735 5.282215 2.812420 6.689622 2.181185 7.817902 1.110347 2.179807 9.185567 2.802658 11.580877 13.814430 13.309683 4.788836 4.447279 5.163158 5.459848 3.135191 2.583685 6.814361 7.042173 2.536316 3.096266 7.739102 7.940283 1.775974 0.000000 14.797678 11.635188 13.966096 12.992528 15.374580 16.309201 5.280319 6.687031 4.250948 7.821875 2.808580 9.197927 2.178325 1.109257 10.362154 2.182070 12.852047 15.148033 14.296494 5.459327 5.162370 6.809884 7.037568 4.785055 4.443590 7.743633 7.945310 2.579706 3.131464 9.287084 9.456001 3.093553 2.533503 0.000000 14.797660 11.635623 13.966976 12.992775 15.375257 16.310368 5.280383 6.687168 4.250987 7.821900 2.808664 9.198220 2.178323 1.109258 10.362119 2.182081 12.852592 15.148951 14.296873 5.162660 5.459120 7.037771 6.810095 4.443547 4.785122 7.944426 7.744276 3.131635 2.579778 9.456495 9.287627 2.533407 3.093560 1.774630 0.000000 4.991234 2.117040 4.091092 2.796704 5.101486 6.297088 5.279646 4.252839 6.687847 2.810140 7.823229 2.190263 9.204644 10.386288 1.106743 11.745046 2.811038 5.021308 4.084626 5.457638 5.162140 4.447600 4.787976 7.039608 6.812907 2.580880 3.130768 7.744803 7.944910 2.542824 3.102705 9.464619 9.297278 10.324508 10.475434 0.000000 4.993637 2.117208 4.091964 2.798950 5.103369 6.298189 5.280553 4.252894 6.688078 2.811063 7.824090 2.190230 9.205015 10.387111 1.106769 11.745510 2.812307 5.022655 4.086887 5.162641 5.460042 4.788125 4.446330 6.812024 7.039957 3.133580 2.581026 7.946745 7.745523 3.102659 2.542016 9.296796 9.465112 10.476899 10.325301 1.772997 0.000000 16.582956 12.877844 15.154624 14.531867 16.832584 17.476015 6.723635 7.859212 5.317115 9.238774 4.283811 10.414523 2.843106 2.198116 11.763175 1.106522 14.180599 16.423593 15.868190 6.845832 7.073468 7.980683 7.779178 5.199781 5.496238 9.497092 9.328936 4.814157 4.472786 10.508289 10.354921 2.616149 3.164598 3.108314 2.548120 11.987122 11.854533 0.000000 17.093188 13.711590 16.030214 15.202875 17.563511 18.372775 7.361668 8.670313 6.099097 9.940888 4.781228 11.240785 3.540157 2.204817 12.500615 1.105600 14.975273 17.258234 16.524253 7.465167 7.464955 8.787333 8.787225 6.265787 6.265821 10.018469 10.019029 4.938505 4.938498 11.331885 11.331580 3.819277 3.819274 2.530440 2.530369 12.583199 12.583916 1.787416 0.000000 16.583023 12.877547 15.153913 14.531719 16.832044 17.475026 6.723659 7.859194 5.317183 9.238834 4.283813 10.414362 2.843205 2.198113 11.763291 1.106523 14.180195 16.422839 15.867918 7.073687 6.845661 7.779312 7.980417 5.496393 5.199841 9.328787 9.497586 4.472630 4.814203 10.355253 10.507252 3.164906 2.616165 2.548015 3.108318 11.854704 11.987701 1.785712 1.787416 0.000000 5.939118 1.021613 2.464248 3.262202 4.651501 4.730920 6.511344 5.051216 7.596809 4.106690 9.015263 2.578666 10.161635 11.554195 2.171848 12.727285 2.029918 3.815957 4.311775 6.791755 6.791077 5.039544 5.040664 7.588968 7.588063 4.535584 4.535854 9.219740 9.220460 2.558694 2.559363 10.157099 10.156460 11.711446 11.712056 2.894628 2.893804 12.764455 13.694121 12.764004 0.000000 5.954259 4.801880 2.537113 4.707555 3.272565 1.016603 11.116355 9.676204 12.222354 8.630445 13.639035 7.158424 14.781967 16.180992 6.242921 17.341923 3.897573 2.066520 4.342227 11.328124 11.326571 9.617717 9.619767 12.176753 12.175005 8.898154 8.899435 13.811304 13.812819 7.080470 7.082565 14.745580 14.744176 16.323449 16.324773 6.590211 6.590938 17.351943 18.317566 17.350807 4.626806 0.000000 5.053321 5.573379 3.264845 4.669232 2.497938 1.017011 11.963168 10.616840 13.196141 9.400272 14.534136 8.043463 15.777603 17.108932 6.871324 18.353412 4.366886 2.060010 3.824509 12.083398 12.082062 10.651367 10.653189 13.224424 13.222943 9.549741 9.550976 14.632549 14.633858 8.088843 8.091101 15.802574 15.801374 17.189624 17.190798 7.054766 7.056075 18.414826 19.284008 18.413826 5.698683 1.776543 0.000000 1.0026534 0.0563838 0.0535620 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= 219 220 222 222 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 9670 LenP2D= 29870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.32D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 218 219 220 221 221 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.00961157666 -1242.09729171855 -0.087680141888 -1242.44869410407 -0.351402385520 -1242.45998969819 -0.011295594115 -1242.48507440905 -0.025084710863 -1242.48806714506 -0.002992736007 -1242.48817955961 -0.000112414555 -1242.48820710990 -0.000027550286 -1242.48821056721 -0.000003457308 -1242.48854370270 -0.000333135495 -1242.48854372826 -0.000000025564 -1242.48854367768 0.000000050587 -1242.48854399308 -0.000000315400 -1242.48854399965 -0.000000006570 -1242.48854400015 -0.000000000507 -1242.48854400019 -0.000000000036 -1242.48854400020 -0.000000000005 -1242.48854400 17 1.237457679840e+03 -5.685895476954e+03 1.819376254221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91559438e-01 -1.55616329e+00 2.01999011e-03 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 17 7 7 7 7 7 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 1 1 -0.007313701 0.038921339 -0.000056034 0.001079280 0.019902251 -0.000013105 -0.004188044 0.007206967 0.000000723 0.003660929 -0.007648915 0.000008084 0.001039561 -0.005350498 0.000008061 0.005294716 0.006844804 -0.000010662 0.000310082 -0.006269354 0.000032774 -0.000503914 0.006004559 -0.000031520 -0.000289990 0.006515679 -0.000028218 -0.000370742 -0.004219565 0.000013087 0.000538194 -0.006305194 0.000035282 -0.003018094 0.002916589 -0.000008860 0.000966706 0.006123562 -0.000026328 0.001062846 -0.000425028 0.000010532 -0.008882627 -0.000702962 0.000020348 0.005765111 0.002533774 -0.000009563 -0.018704107 -0.003028851 0.000026594 0.014996622 0.008152453 -0.000054490 0.009278779 -0.055053355 0.000082958 -0.000035881 -0.000138274 -0.001910042 -0.000039588 -0.000125352 0.001910310 -0.000088029 0.000107733 0.001934053 -0.000083855 0.000092701 -0.001933271 -0.000074009 -0.000024553 -0.002034320 -0.000077254 -0.000010512 0.002028262 -0.000044161 -0.000613512 0.001269832 -0.000040971 -0.000618395 -0.001260396 0.000020278 0.000010056 0.002012624 0.000021234 -0.000003541 -0.002018100 -0.000543420 0.000982949 0.001573314 -0.000531139 0.000959127 -0.001596304 -0.000032009 -0.000128904 -0.002242920 -0.000030518 -0.000112536 0.002240095 -0.000864109 -0.000064999 0.001211603 -0.000860274 -0.000069835 -0.001209234 0.000756922 -0.004356760 -0.004386731 0.000789671 -0.004261770 0.004387785 -0.000337648 -0.003823647 -0.005712711 0.006122747 0.003581267 -0.000012029 -0.000343411 -0.003784232 0.005739676 -0.003811524 -0.002193694 0.000009165 0.005312365 -0.008012288 0.000001962 -0.005907022 0.006490714 -0.000002284 0.055053355 0.007260114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.49725377872 -1242.49727911286 -0.000025334133 -1242.49727849243 0.000000620427 -1242.49727948110 -0.000000988675 -1242.49727951021 -0.000000029110 -1242.49727952802 -0.000000017809 -1242.49727952880 -0.000000000782 -1242.49727952888 -0.000000000079 -1242.49727952890 -0.000000000013 -1242.49727953 9 1.237291187534e+03 -5.667759862870e+03 1.810340008365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V -100.693974 -14.035288 -14.031080 -14.007239 -14.006355 -14.004844 -10.023216 -10.019875 -10.017590 -9.937855 -9.907776 -9.899009 -9.893616 -9.889635 -9.887664 -9.886964 -9.885906 -9.884963 -9.878517 -9.173057 -6.998915 -6.985643 -6.984125 -0.961149 -0.892419 -0.868817 -0.819332 -0.802616 -0.753627 -0.737759 -0.721885 -0.699029 -0.668945 -0.634900 -0.607004 -0.600692 -0.581573 -0.554868 -0.534979 -0.524463 -0.513236 -0.509403 -0.501719 -0.464737 -0.457905 -0.442899 -0.427380 -0.419340 -0.418941 -0.403772 -0.387569 -0.380874 -0.380551 -0.372676 -0.355482 -0.353866 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1.933814 2.010040 2.057498 2.133716 2.842483 1.350281 1.356747 1.397859 1.448725 1.522810 1.856145 1.812357 1.560726 1.445348 1.532126 1.286356 1.253784 1.249054 1.729145 1.607422 1.736485 0.882798 0.932928 1.568608 1.005986 0.931044 2.061064 1.134036 0.983850 1.126056 1.079955 1.253880 1.193067 1.379500 1.255739 1.257494 1.951448 1.195212 1.389923 1.271535 1.107173 1.185322 1.058888 1.170619 1.041983 1.011241 2.352744 1.547264 2.269274 1.788406 1.970024 2.011606 1.771976 1.972661 2.002674 2.979636 1.277600 1.422283 2.340804 1.106949 0.927823 1.040360 0.945387 1.152446 1.268668 1.108850 1.302468 1.153885 1.219643 1.306894 1.204290 1.262031 1.119309 1.197684 1.479126 1.811686 1.328507 1.258816 1.472574 0.831137 1.148541 1.110915 1.528041 1.105037 1.154895 1.522753 1.440927 1.698091 1.255932 1.332574 1.277642 1.463470 1.674689 1.694180 1.480068 1.840305 1.393965 1.644395 1.256847 1.735082 1.094743 1.441975 1.882750 1.063506 1.046735 1.168526 1.528909 1.392793 1.888791 1.794648 1.355534 1.842705 1.433935 2.398513 1.477535 1.412387 1.807412 1.679369 2.392149 2.581475 2.280123 1.443651 2.260443 2.515542 2.683363 1.386199 2.462850 2.697590 2.818269 2.589626 2.871278 1.972575 1.299172 2.425839 2.771906 2.825799 1.277936 3.368769 1.936197 2.456682 2.192899 1.927274 2.307909 2.169463 2.091461 2.216330 2.183476 2.342517 2.629126 2.900418 2.419483 2.425208 2.735810 2.572868 2.516272 3.039704 2.709701 2.896242 2.936140 3.090880 2.475771 3.155735 3.069038 3.043354 3.054855 2.367162 3.012204 3.101234 2.764465 3.080858 3.039906 2.410142 2.816700 2.523434 2.770006 2.606614 2.654757 3.042516 2.600297 2.622054 2.674612 2.704720 2.599328 2.544635 2.547483 2.580470 2.618042 2.677246 2.780053 3.189042 2.863056 3.337048 3.453415 3.379302 3.309468 3.830707 4.169124 3.071050 2.880089 16.518874 16.515660 16.583943 34.868870 57.395032 57.399548 57.399677 57.416608 57.415888 57.414096 57.409903 57.403311 57.394513 57.383451 57.376355 57.375595 57.371305 80.072186 80.073106 80.074682 80.072353 80.069757 561.947117 1.237291187534D+03 PT1449.800S 2017-12-10T07:12:18.000+01:00 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 42 43 Cl N N N N N 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 H H 0.051104 -0.345690 -0.139691 -0.034549 -0.039116 -0.579422 -0.394236 -0.389578 -0.392262 -0.376431 -0.382096 -0.453153 -0.360291 -0.359957 -0.330024 -0.709898 0.125501 0.060915 -0.260993 0.199902 0.199911 0.198420 0.198402 0.197635 0.197661 0.203317 0.203305 0.195509 0.195492 0.212447 0.212250 0.191904 0.191924 0.196956 0.196951 0.234878 0.234669 0.213073 0.218571 0.213067 0.329895 0.334293 0.339434 0.00000 -14.00484 -10.02322 -10.01987 -10.01759 -9.93785 -9.90778 -9.89901 -9.89362 -9.88964 -9.88766 -9.88696 -9.88591 -9.88496 -9.87852 -9.17306 -6.99892 -6.98564 -6.98412 -0.96115 -0.89242 -0.86882 -0.81933 -0.80262 -0.75363 -0.73776 -0.72189 -0.69903 -0.66895 -0.63490 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83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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-0.07470 0.00257 0.62286 -0.00051 0.08593 -0.04103 0.00075 -0.05626 -0.00086 -0.00022 0.47613 -0.01109 -0.22902 0.00030 -0.00065 0.15498 -0.17201 0.17873 -0.09274 0.24034 0.00084 0.49518 -0.36153 -0.29784 -0.24362 0.55195 -0.19327 -0.02001 0.01006 -0.00002 -0.01377 0.00073 -0.08706 -0.01616 -0.05876 -0.00427 -0.00532 -0.00445 -0.00299 0.00255 -0.00219 0.00159 0.00055 0.00069 -0.00110 0.00001 -0.01129 -0.00671 0.00480 0.00638 -0.01826 -0.01840 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74385 1.22399 0.97495 1.00974 1.09644 0.90553 1.80298 1.78275 1.80149 0.22712 0.22881 0.22786 0.92846 0.66836 0.90219 0.94635 0.58322 0.96529 1.15911 0.83119 0.82423 0.70369 0.95672 0.98501 1.18105 0.08490 0.15451 0.45892 1.15965 0.83046 0.87769 0.71689 0.90943 1.10531 0.94686 -0.06351 0.31623 0.32687 1.15969 0.83037 0.88322 0.72402 1.03119 0.99032 0.93008 0.06026 0.07705 0.31904 1.15971 0.83039 0.88510 0.71689 1.10881 0.90653 0.93089 0.23722 -0.07583 0.31565 1.15907 0.83135 0.82442 0.72062 0.97878 0.98429 1.19319 0.18421 0.18436 0.52263 1.17431 0.81421 0.72332 0.62049 0.85863 0.87763 0.91568 0.04959 0.14114 0.20982 1.17431 0.81421 0.72328 0.62103 0.85801 0.87825 0.91572 0.04746 0.14285 0.20494 1.17431 0.81421 0.72351 0.61906 0.85890 0.87770 0.91446 0.04937 0.14340 0.20669 1.17430 0.81423 0.72311 0.62148 0.85527 0.87852 0.92103 0.04416 0.13490 0.20246 1.17431 0.81422 0.72381 0.61835 0.85932 0.87743 0.91455 0.04642 0.14279 0.20204 1.17428 0.81420 0.72096 0.63812 0.85926 0.88072 0.92195 0.06967 0.16159 0.20615 1.17432 0.81423 0.72485 0.61200 0.85855 0.87678 0.91378 0.04072 0.13880 0.19934 1.17431 0.81428 0.72446 0.60727 0.85263 0.87946 0.91661 0.04600 0.14344 0.19829 1.17431 0.81425 0.73348 0.62225 0.79722 0.86890 0.96697 0.03901 0.08503 0.23372 1.17426 0.81436 0.72497 0.68424 0.88155 0.90122 0.91577 0.16466 0.20228 0.23293 1.17442 0.81432 0.78694 0.21813 0.88225 0.87379 0.78379 -0.01600 0.17624 0.19159 1.17446 0.81431 0.78749 0.21822 0.87843 0.87227 0.77480 0.11580 0.11491 0.18721 1.17442 0.81428 0.77302 0.49531 0.90055 0.82888 0.79253 0.24444 0.01087 0.22122 0.51368 0.29144 0.51368 0.29144 0.51373 0.29280 0.51373 0.29278 0.51377 0.29398 0.51377 0.29399 0.51320 0.28740 0.51319 0.28743 0.51361 0.29604 0.51361 0.29604 0.51291 0.27769 0.51291 0.27770 0.51355 0.29870 0.51355 0.29870 0.51417 0.29065 0.51417 0.29065 0.51191 0.25066 0.51192 0.25073 0.51095 0.27945 0.51139 0.27292 0.51095 0.27945 0.49058 0.17914 0.48757 0.17625 0.48602 0.17089 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 42 43 Cl N N N N N 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 H H -0.019372 -0.339320 -0.125874 -0.005249 -0.015363 -0.582924 -0.384814 -0.380058 -0.381603 -0.369452 -0.373227 -0.446901 -0.353372 -0.356761 -0.335147 -0.696239 0.114533 0.062103 -0.255513 0.194883 0.194885 0.193473 0.193493 0.192252 0.192241 0.199402 0.199372 0.190345 0.190344 0.209403 0.209390 0.187755 0.187749 0.195180 0.195182 0.237423 0.237341 0.209603 0.215686 0.209603 0.330280 0.336174 0.343092 0.00000 9.03799060e-01 -1.76670835e+00 6.59955529e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2972 -4.4905 0.0168 5.0440 -124.8103 -124.9591 -123.9132 27.6437 -0.1173 -0.0218 -0.2495 -0.3982 0.6477 27.6437 -0.1173 -0.0218 -120.4349 -86.1690 -0.9135 -14.5394 -200.1527 0.6066 10.4374 -16.2400 -0.1341 0.2724 -22966.1005 -1293.8900 -192.5235 1806.9561 -6.1279 503.9820 1.6228 1.9939 2.1010 -4097.8120 -4041.4374 -256.0473 -1.3801 -0.5123 89.4218 0 -1242.4972795 6.165E-9 6.36E-5 -0.1854779,-0.2960533,0.4815312,20.5524448,-0.0871846,-0.0162147 C01 [X(C13H24Cl1N5)] 0.9037991 -1.7667083 0.0065996 @ -0.000012868 0.000070687 0.000009197 -0.000307310 -0.000220766 0.000002080 -0.000068721 0.000037446 0.000008166 0.000036471 0.000167410 0.000016819 -0.000128384 0.000168113 0.000015753 0.000180947 0.000159227 0.000004250 0.000005916 -0.000045675 -0.000000084 0.000004193 0.000050468 0.000000004 -0.000003685 0.000042792 -0.000000873 -0.000018352 -0.000046335 0.000000654 0.000005209 -0.000036883 -0.000000079 -0.000072455 0.000071575 -0.000002085 0.000005427 0.000050883 -0.000000838 0.000031566 -0.000079720 0.000001495 0.000248931 0.000076039 -0.000000149 -0.000075892 0.000034654 0.000000307 0.000069163 -0.000121397 -0.000017556 0.000068671 -0.000249362 -0.000015130 0.000052415 -0.000108080 -0.000029762 0.000001343 0.000006540 0.000002189 -0.000000362 0.000005541 -0.000001294 -0.000000421 -0.000003563 -0.000003815 -0.000000905 -0.000002497 0.000003152 0.000001564 -0.000002975 0.000002168 0.000001708 -0.000003028 -0.000002738 0.000004265 0.000008477 -0.000004239 0.000005619 0.000008394 0.000005074 -0.000001291 0.000004276 -0.000002177 -0.000000889 0.000006099 0.000003063 0.000003719 -0.000018643 -0.000011348 0.000002045 -0.000016533 0.000011436 0.000001590 -0.000005221 0.000003083 0.000002039 -0.000005803 -0.000003751 -0.000001565 0.000017202 -0.000001907 -0.000001624 0.000018578 0.000002508 -0.000018334 0.000003376 -0.000008397 -0.000022619 0.000005702 0.000011986 0.000014267 0.000004060 -0.000001044 0.000025446 -0.000005438 0.000000233 0.000014883 0.000003321 -0.000000092 0.000057826 0.000067163 0.000003339 -0.000081460 -0.000044767 -0.000000239 -0.000028087 -0.000071337 0.000000643 261.62559999999985 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000225265 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H24ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.62559999999985 0 1 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17073.inp" -scrdir="/scratch/" chk=000225265-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 000225265 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 35 14 14 14 14 14 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 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 2 2 2 2 2 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 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 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| 0.000311 0.000070 0.012099 0.003985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.6313797331 246 564 246 77 77 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 43 43 43 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 0 0 261.62559999999985 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044564 0.000000 4.528876 2.340670 0.000000 2.691160 2.353968 2.449909 0.000000 2.690469 4.108303 2.446884 2.425665 0.000000 5.031769 4.686006 2.347347 4.108813 2.342260 0.000000 9.913119 6.396306 8.733845 7.858799 10.203374 11.081001 0.000000 9.044272 5.049445 7.360111 6.762873 9.012324 9.702596 1.545173 0.000000 11.414275 7.630028 9.937119 9.271878 11.566974 12.276810 1.545395 2.580583 0.000000 7.513162 3.854344 6.194415 5.309759 7.629039 8.536792 2.580159 1.545162 3.962934 0.000000 12.388325 8.962069 11.293649 10.425484 12.782286 13.640610 2.582298 3.964238 1.545383 5.162456 0.000000 6.836803 2.474269 4.791737 4.346275 6.484952 7.137668 3.959147 2.575193 5.155773 1.544680 6.504016 0.000000 13.862069 10.212408 12.517315 11.813890 14.133067 14.854914 3.965536 5.162964 2.582381 6.509069 1.545472 7.738150 0.000000 14.900188 11.535630 13.862226 12.998694 15.362696 16.207847 5.164975 6.510384 3.965917 7.745134 2.582677 9.070494 1.545916 0.000000 5.297592 1.474261 3.732847 2.834158 5.079693 6.044446 5.140306 3.944565 6.487698 2.560152 7.722603 1.540300 9.054055 10.305280 0.000000 16.347291 12.789008 15.092287 14.365399 16.698975 17.428225 6.506647 7.739566 5.158986 9.070557 3.961358 10.314745 2.576609 1.544240 11.622218 0.000000 3.962129 1.361932 1.376362 1.388151 2.746385 3.568416 7.625827 6.344123 8.919575 5.050431 10.205692 3.781846 11.499216 12.786934 2.505809 14.074300 0.000000 3.961777 3.553318 1.364511 2.741749 1.390540 1.367433 9.921522 8.602183 11.182671 7.351782 12.497569 6.027269 13.765004 15.076160 4.814152 16.341604 2.308493 0.000000 1.821674 3.532576 2.707203 1.345130 1.343900 3.524774 9.191062 8.108002 10.613575 6.650743 11.751115 5.677590 13.150344 14.319488 4.176333 15.697175 2.282981 2.280769 0.000000 9.761788 6.579264 8.902990 7.852954 10.225870 11.233946 1.110110 2.180438 2.179984 2.809102 2.810969 4.248978 4.253286 5.283027 5.258148 6.686633 7.739454 10.035443 9.159486 0.000000 9.762058 6.578853 8.901960 7.852848 10.225161 11.232595 1.110108 2.180429 2.179973 2.809419 2.810735 4.248730 4.253144 5.282806 5.258565 6.686427 7.738888 10.034393 9.159186 1.775901 0.000000 9.401594 5.170532 7.403087 7.031422 9.185931 9.713450 2.179499 1.110174 2.808613 2.180586 4.250957 2.803239 5.279957 6.688361 4.235762 7.817081 6.489680 8.680094 8.362680 3.095448 2.534940 0.000000 9.401830 5.171371 7.404615 7.031986 9.187124 9.715294 2.179510 1.110170 2.808310 2.180577 4.250917 2.803906 5.279745 6.688285 4.235649 7.816928 6.490712 8.681637 8.363459 2.535249 3.095448 1.776616 0.000000 11.698824 7.710445 9.969216 9.469138 11.702770 12.285883 2.180288 2.809147 1.110286 4.250743 2.179943 5.273098 2.810670 4.253411 6.667974 5.276021 9.023569 11.242972 10.809127 2.535409 3.095605 3.132333 2.579397 0.000000 11.698949 7.709847 9.968030 9.468883 11.701951 12.284373 2.180296 2.808916 1.110290 4.250803 2.179949 5.272656 2.810698 4.253447 6.668110 5.276011 9.022856 11.241788 10.808709 3.095619 2.535603 2.579473 3.131460 1.776013 0.000000 7.311541 4.148583 6.427778 5.299506 7.656785 8.731247 2.809017 2.179818 4.251112 1.109469 5.281065 2.180498 6.688836 7.824998 2.788152 9.201159 5.218029 7.501971 6.605273 3.132630 2.581265 2.535390 3.095544 4.785351 4.443891 0.000000 7.311666 4.148803 6.428688 5.299786 7.657623 8.732453 2.809660 2.179823 4.251330 1.109475 5.281704 2.180555 6.689196 7.825611 2.787366 9.201603 5.218584 7.502988 6.605808 2.581619 3.134171 3.095557 2.534838 4.443451 4.785598 1.776203 0.000000 12.268145 9.093661 11.424558 10.421390 12.800074 13.764438 2.811268 4.252718 2.180384 5.281201 1.110274 6.684661 2.179950 2.810718 7.802227 4.249972 10.290849 12.587759 11.726585 3.134612 2.582663 4.444088 4.786012 3.095716 2.535639 5.163928 5.461674 0.000000 12.267986 9.094139 11.425564 10.421586 12.800789 13.765756 2.811236 4.252849 2.180381 5.281122 1.110276 6.684983 2.179954 2.810701 7.802078 4.250025 10.291442 12.588785 11.726933 2.582882 3.134201 4.786165 4.444463 2.535647 3.095720 5.460491 5.164499 1.775881 0.000000 7.298961 2.713058 4.857879 4.750610 6.722322 7.152735 4.246963 2.805876 5.274811 2.179164 6.682874 1.109749 7.817761 9.199456 2.178516 10.374031 4.020346 6.137512 6.032951 4.783249 4.439077 2.575947 3.132372 5.454875 5.155418 2.531664 3.095151 6.806980 7.036458 0.000000 7.300551 2.714159 4.859794 4.752205 6.724409 7.154914 4.246858 2.805032 5.274104 2.179172 6.682701 1.109752 7.817184 9.199238 2.178554 10.373538 4.022038 6.139628 6.034827 4.440131 4.782942 3.129952 2.575746 5.155142 5.452926 3.095121 2.532488 7.035993 6.807805 1.783838 0.000000 14.098575 10.273963 12.544130 11.970646 14.245735 14.863720 4.254707 5.282308 2.812405 6.689551 2.181185 7.818165 1.110345 2.179796 9.185431 2.802744 11.581394 13.815354 13.309984 4.447274 4.788684 5.460371 5.163037 2.583640 3.135204 7.041763 6.814259 3.096262 2.536331 7.941688 7.738781 0.000000 14.098716 10.273551 12.543226 11.970482 14.245101 14.862512 4.254735 5.282215 2.812420 6.689621 2.181185 7.817902 1.110347 2.179807 9.185566 2.802657 11.580877 13.814429 13.309683 4.788835 4.447279 5.163157 5.459848 3.135191 2.583685 6.814361 7.042173 2.536315 3.096266 7.739101 7.940283 1.775974 0.000000 14.797678 11.635187 13.966095 12.992527 15.374579 16.309200 5.280319 6.687031 4.250948 7.821874 2.808579 9.197927 2.178325 1.109257 10.362154 2.182071 12.852046 15.148032 14.296494 5.459327 5.162369 6.809884 7.037568 4.785055 4.443591 7.743633 7.945310 2.579705 3.131464 9.287083 9.456001 3.093553 2.533503 0.000000 14.797660 11.635622 13.966975 12.992774 15.375256 16.310367 5.280382 6.687167 4.250986 7.821899 2.808664 9.198220 2.178322 1.109258 10.362118 2.182082 12.852591 15.148950 14.296873 5.162659 5.459120 7.037770 6.810094 4.443547 4.785122 7.944426 7.744276 3.131634 2.579777 9.456494 9.287627 2.533407 3.093560 1.774630 0.000000 4.991234 2.117039 4.091091 2.796704 5.101485 6.297087 5.279646 4.252840 6.687847 2.810141 7.823229 2.190263 9.204644 10.386289 1.106742 11.745046 2.811037 5.021307 4.084626 5.457638 5.162141 4.447601 4.787976 7.039608 6.812906 2.580880 3.130768 7.744804 7.944910 2.542824 3.102704 9.464620 9.297278 10.324508 10.475434 0.000000 4.993637 2.117208 4.091964 2.798950 5.103369 6.298189 5.280553 4.252894 6.688077 2.811063 7.824090 2.190230 9.205015 10.387112 1.106769 11.745510 2.812307 5.022655 4.086888 5.162641 5.460042 4.788125 4.446330 6.812024 7.039956 3.133580 2.581025 7.946745 7.745523 3.102659 2.542015 9.296796 9.465112 10.476898 10.325300 1.772997 0.000000 16.582957 12.877844 15.154625 14.531867 16.832584 17.476015 6.723636 7.859212 5.317116 9.238774 4.283812 10.414524 2.843106 2.198116 11.763175 1.106522 14.180600 16.423593 15.868191 6.845833 7.073468 7.980683 7.779178 5.199782 5.496239 9.497093 9.328937 4.814157 4.472787 10.508289 10.354922 2.616149 3.164599 3.108314 2.548121 11.987123 11.854533 0.000000 17.093189 13.711589 16.030214 15.202875 17.563511 18.372774 7.361668 8.670313 6.099097 9.940888 4.781228 11.240785 3.540157 2.204817 12.500615 1.105600 14.975273 17.258233 16.524253 7.465166 7.464955 8.787333 8.787225 6.265787 6.265821 10.018470 10.019030 4.938505 4.938499 11.331885 11.331580 3.819277 3.819274 2.530440 2.530369 12.583200 12.583916 1.787415 0.000000 16.583023 12.877547 15.153912 14.531719 16.832043 17.475025 6.723659 7.859194 5.317183 9.238834 4.283812 10.414362 2.843205 2.198112 11.763291 1.106522 14.180194 16.422839 15.867918 7.073687 6.845661 7.779312 7.980417 5.496393 5.199841 9.328788 9.497586 4.472629 4.814203 10.355252 10.507252 3.164906 2.616165 2.548015 3.108318 11.854704 11.987700 1.785712 1.787416 0.000000 5.939118 1.021613 2.464248 3.262201 4.651500 4.730919 6.511344 5.051216 7.596809 4.106691 9.015264 2.578666 10.161636 11.554196 2.171848 12.727285 2.029917 3.815957 4.311775 6.791756 6.791078 5.039544 5.040665 7.588968 7.588063 4.535583 4.535854 9.219741 9.220460 2.558694 2.559363 10.157100 10.156460 11.711445 11.712056 2.894627 2.893804 12.764455 13.694121 12.764004 0.000000 5.954260 4.801880 2.537113 4.707555 3.272564 1.016602 11.116355 9.676204 12.222354 8.630445 13.639035 7.158423 14.781968 16.180993 6.242922 17.341923 3.897574 2.066520 4.342228 11.328124 11.326572 9.617718 9.619768 12.176753 12.175004 8.898154 8.899435 13.811305 13.812819 7.080471 7.082565 14.745581 14.744176 16.323449 16.324773 6.590211 6.590939 17.351944 18.317567 17.350807 4.626806 0.000000 5.053322 5.573380 3.264845 4.669233 2.497939 1.017012 11.963168 10.616841 13.196140 9.400273 14.534136 8.043463 15.777603 17.108933 6.871325 18.353412 4.366887 2.060011 3.824509 12.083399 12.082063 10.651368 10.653189 13.224424 13.222943 9.549741 9.550976 14.632550 14.633858 8.088844 8.091101 15.802574 15.801374 17.189624 17.190798 7.054766 7.056075 18.414827 19.284008 18.413826 5.698683 1.776543 0.000000 C13H24ClN5 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 0 0 261.62559999999985 AuxInfo=1/0/N:16,14,13,11,9,7,8,10,12,15,19,18,17,1,6,2,5,4,3/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43ClNN2N2N2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s13;s2s12;s14;s2s3s4;s3s5s6;s1s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0026533 0.0563838 0.0535620 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= 13861 NPrTT= 68366 LenC2= 9670 LenP2D= 29870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.32D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 218 219 219 221 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.03875676181 -1242.11525784405 -0.076501082239 -1242.45744464672 -0.342186802663 -1242.46986609247 -0.012421445749 -1242.49406769696 -0.024201604499 -1242.49684270431 -0.002775007345 -1242.49695835250 -0.000115648185 -1242.49697837979 -0.000020027293 -1242.49698243580 -0.000004056011 -1242.49728737383 -0.000304938026 -1242.49728753945 -0.000000165624 -1242.49728743178 0.000000107669 -1242.49728765238 -0.000000220599 -1242.49728766275 -0.000000010369 -1242.49728766313 -0.000000000377 -1242.49728766323 -0.000000000099 -1242.49728766324 -0.000000000015 -1242.49728766 17 1.237291068162e+03 -5.667759560881e+03 1.810339825322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469065007. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.51D+02 8.81D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.04D+02 3.40D+00. 129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.36D-01 1.61D-01. 128 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.71D-04 4.84D-03. 65 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.93D-07 3.85D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.32D-11 5.92D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.95D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 594 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.190 -2.486 192.046 -0.064 0.015 118.568 386.108 -3.965 354.055 -0.168 0.048 202.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.500S 2017-12-10T07:28:00.000+01:00 -100.69397 -14.03529 -14.03108 -14.00724 -14.00636 -14.00484 -10.02322 -10.01988 -10.01759 -9.93786 -9.90778 -9.89901 -9.89362 -9.88964 -9.88767 -9.88697 -9.88591 -9.88496 -9.87852 -9.17306 -6.99892 -6.98564 -6.98412 -0.96115 -0.89242 -0.86882 -0.81933 -0.80262 -0.75363 -0.73776 -0.72189 -0.69903 -0.66895 -0.63490 -0.60701 -0.60069 -0.58157 -0.55487 -0.53498 -0.52447 -0.51324 -0.50940 -0.50172 -0.46474 -0.45791 -0.44290 -0.42738 -0.41934 -0.41894 -0.40377 -0.38757 -0.38088 -0.38055 -0.37268 -0.35548 -0.35387 -0.34855 -0.33862 -0.33151 -0.32481 -0.31581 -0.31443 -0.30639 -0.30060 -0.29817 -0.28756 -0.28541 -0.27791 -0.27646 -0.27176 -0.26185 -0.25886 -0.25295 -0.22458 -0.22269 -0.22053 -0.21247 -0.06179 -0.04490 -0.00597 0.05879 0.06148 0.07030 0.07790 0.08082 0.08698 0.09114 0.10162 0.10578 0.10862 0.11707 0.13039 0.13208 0.13388 0.14528 0.15082 0.15137 0.16035 0.16228 0.17196 0.17395 0.17440 0.17663 0.17911 0.19056 0.19164 0.19168 0.19312 0.19637 0.19953 0.21632 0.22053 0.22468 0.22638 0.22945 0.23351 0.24282 0.24344 0.25027 0.25577 0.26326 0.26696 0.27953 0.28385 0.28527 0.29541 0.29897 0.29991 0.30659 0.31130 0.31185 0.32194 0.33024 0.33171 0.33670 0.34264 0.34967 0.34992 0.36702 0.37393 0.37685 0.37767 0.38595 0.40120 0.41168 0.41344 0.42745 0.42917 0.45143 0.45425 0.45661 0.47488 0.49346 0.49822 0.50291 0.50398 0.50551 0.50973 0.51392 0.53914 0.54446 0.54781 0.56000 0.57837 0.58832 0.59029 0.62574 0.63455 0.65435 0.66009 0.68675 0.70470 0.70557 0.70933 0.73446 0.74943 0.77303 0.78918 0.80625 0.83049 0.84317 0.85069 0.86542 0.90065 0.91206 0.91599 0.94117 0.94494 0.95933 0.96774 0.97700 0.98420 0.99841 1.01419 1.01841 1.01934 1.03551 1.07675 1.08239 1.08438 1.09388 1.10368 1.11558 1.12367 1.13820 1.14033 1.16096 1.16919 1.17241 1.17316 1.18343 1.20167 1.23378 1.27969 1.29012 1.30612 1.34068 1.38050 1.41768 1.44132 1.46993 1.49036 1.55842 5.88543 5.90704 5.91596 8.83882 22.38266 22.43299 22.44061 22.48524 22.53202 22.56702 22.59474 22.62095 22.64361 22.66215 22.67593 22.68546 22.69076 31.43946 31.47412 31.49875 31.51911 31.54060 217.74301 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 42 43 Cl N N N N N 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 H H -0.019393 -0.339353 -0.125863 -0.005258 -0.015338 -0.582935 -0.384807 -0.380050 -0.381597 -0.369442 -0.373220 -0.446920 -0.353371 -0.356765 -0.335103 -0.696237 0.114515 0.062087 -0.255479 0.194880 0.194881 0.193469 0.193489 0.192248 0.192238 0.199398 0.199369 0.190342 0.190340 0.209406 0.209395 0.187752 0.187746 0.195183 0.195185 0.237419 0.237337 0.209603 0.215688 0.209603 0.330286 0.336174 0.343096 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 Cl N N N N N C C C C C C C C C C C C C -0.019393 -0.009067 -0.125863 -0.005258 -0.015338 0.096335 0.004955 0.006907 0.002889 0.029325 0.007462 -0.028119 0.022128 0.033603 0.139654 -0.061343 0.114515 0.062087 -0.255479 0.00000 -9.56970680e-01 -1.73857339e+00 2.16393326e-04 2.74190392e+02 -2.48615130e+00 1.92046168e+02 -6.38865131e-02 1.51741952e-02 1.18568472e+02 0.0009 0.0017 0.0019 4.7102 6.0889 7.5222 14.4339 23.3760 32.2318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1606 23.3696 31.7650 38.8602 58.0317 65.3782 74.1024 103.6458 114.3351 115.6922 134.5181 140.2312 151.4974 152.2427 157.5950 179.9828 197.9291 226.5518 229.8959 248.4701 294.2108 305.3624 369.8996 400.7880 414.6870 462.6364 487.8624 503.5060 540.3970 544.3151 553.4444 565.7328 644.8684 673.5135 706.4223 720.9619 723.9190 732.9774 752.2983 789.5265 792.4463 843.8290 866.2520 887.9918 908.1071 913.1344 952.5115 971.6619 983.5215 1002.5033 1018.0727 1023.8872 1037.5802 1061.5040 1065.9591 1079.6755 1080.6314 1083.5000 1115.1267 1136.3538 1158.0215 1185.8034 1211.7671 1215.5390 1236.3984 1245.6953 1249.9627 1267.8942 1270.0754 1280.5555 1280.7907 1288.9183 1291.0614 1299.1908 1300.6151 1308.3385 1330.9543 1348.5544 1355.9966 1358.5525 1364.7933 1377.9997 1387.6853 1437.6205 1460.8558 1460.9208 1464.3106 1465.9750 1469.6316 1474.5294 1475.9214 1476.8841 1480.0691 1485.3011 1488.7986 1495.8322 1532.8051 1571.0753 1623.6219 2950.1820 2950.3132 2952.4474 2955.4021 2958.4732 2961.6287 2968.0031 2969.5962 2971.2132 2983.5244 2988.2517 2989.4814 2994.8818 3002.0262 3011.0166 3022.5972 3032.8278 3041.2624 3051.2352 3067.7611 3070.6660 3554.7687 3560.2616 3714.4318 4.2151 5.2587 2.8926 1.9000 5.0873 1.8552 2.5498 1.7828 4.4710 2.8050 2.0672 4.8323 2.4161 6.9108 2.1589 6.6948 4.0739 1.1305 4.9753 4.7064 3.7158 4.2202 4.9836 5.2943 3.6350 3.3805 3.0165 1.2069 4.8415 1.1169 1.0790 5.6797 9.9780 7.0358 10.1056 1.0590 1.0700 1.0895 1.1258 2.9817 1.6752 1.2146 11.4734 1.9026 1.2209 8.5828 5.8711 1.1806 4.7105 4.0508 3.0860 1.0882 3.0578 2.8634 2.9516 2.1540 2.2015 2.3390 2.4027 3.5730 1.5855 1.7223 1.3385 1.4353 3.4398 1.2979 1.5331 6.4771 1.2086 1.3606 1.0239 1.1342 1.0649 1.1165 1.0981 1.3754 1.4223 1.5072 1.6919 1.6337 1.6585 2.0245 1.2176 5.4184 1.0739 1.0751 1.0671 1.0814 1.0820 1.0810 1.0426 2.5533 1.0894 1.0919 1.0933 1.0968 2.9955 3.5041 2.2526 1.0588 1.0588 1.0592 1.0594 1.0590 1.0590 1.0586 1.0582 1.0370 1.0965 1.0979 1.0586 1.0997 1.1014 1.1035 1.1047 1.1051 1.1049 1.1052 1.1007 1.0993 1.0449 1.0764 1.1060 0.0005 0.0017 0.0017 0.0017 0.0101 0.0047 0.0082 0.0113 0.0344 0.0221 0.0220 0.0560 0.0327 0.0944 0.0316 0.1278 0.0940 0.0342 0.1549 0.1712 0.1895 0.2319 0.4018 0.5011 0.3683 0.4263 0.4230 0.1803 0.8330 0.1950 0.1947 1.0710 2.4448 1.8804 2.9712 0.3243 0.3304 0.3449 0.3754 1.0951 0.6198 0.5096 5.0726 0.8839 0.5932 4.2165 3.1384 0.6567 2.6846 2.3986 1.8846 0.6721 1.9396 1.9010 1.9760 1.4794 1.5147 1.6178 1.7604 2.7184 1.2527 1.4269 1.1580 1.2495 3.0982 1.1866 1.4113 6.1348 1.1487 1.3145 0.9896 1.1102 1.0458 1.1103 1.0944 1.3871 1.4845 1.6149 1.8329 1.7766 1.8201 2.2650 1.3814 6.5979 1.3504 1.3520 1.3482 1.3693 1.3768 1.3848 1.3381 3.2813 1.4061 1.4192 1.4278 1.4459 4.1466 5.0959 3.4987 5.4297 5.4301 5.4400 5.4516 5.4611 5.4730 5.4944 5.4982 5.3936 5.7508 5.7765 5.5743 5.8116 5.8482 5.8946 5.9462 5.9888 6.0213 6.0626 6.1035 6.1071 7.7797 8.0386 8.9905 0.0300 0.5092 0.0636 0.3490 0.5530 0.1492 0.5595 1.4828 0.5642 0.7128 1.8694 0.0932 0.7952 2.3611 1.4719 1.0039 0.3628 0.0033 0.2483 1.5334 5.2545 2.8609 7.9315 2.0904 0.6702 2.1155 0.0979 242.4154 12.6001 119.3222 34.5469 4.1311 5.4925 21.2007 0.2672 17.9484 0.0387 5.2622 0.0120 25.5148 6.2477 1.0031 22.5082 5.2043 0.1728 79.7056 5.1399 0.5290 1.5561 0.4398 8.0859 0.0489 4.1776 1.9882 5.2754 2.0168 0.6070 0.6375 8.8557 5.1107 0.1369 0.0777 16.7114 0.0332 49.7578 0.0266 11.7116 160.9543 0.2100 9.9678 0.1207 0.1298 0.2982 0.1848 0.0239 14.4685 29.5809 23.7005 2.9850 5.9996 28.5647 169.9735 10.8877 4.0312 0.0366 0.2308 0.2327 2.9017 6.4270 1.9842 12.4281 298.8911 11.3355 5.1340 34.1194 36.4632 495.3052 1253.9753 225.1971 0.0472 0.1796 0.8558 0.2121 8.3486 15.9249 0.2057 250.9251 34.2972 0.0974 0.0985 38.2257 0.3803 0.3756 0.0020 0.9099 4.5905 106.5136 168.3419 101.7510 54.8625 134.1922 61.3706 53.4530 17 7 7 7 7 7 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 1 1 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 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