Gaussian 09 GINC-KIMIK2027 CBGUSER 000211348 EM64L-G09RevD.01 19-Nov-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 295.6616999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18960.inp" -scrdir="/scratch/" chk=000211348.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 000211348 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 35 14 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 3 2 2 2 2 0 0 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 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 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 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 6 9 10 4 8 13 14 33 16 19 7 23 24 8 25 26 27 28 11 29 30 12 31 32 34 35 36 37 38 39 40 41 42 15 17 16 18 20 19 43 21 44 45 22 46 22 47 1.7273 1.5015 1.5019 1.5023 1.4267 1.5087 1.5006 1.413 1.0293 1.3872 1.338 1.5372 1.1118 1.1133 1.5353 1.108 1.11 1.1128 1.1115 1.5298 1.1113 1.1138 1.5295 1.1111 1.1152 1.0947 1.0958 1.0981 1.0947 1.0961 1.0979 1.0988 1.1031 1.1027 1.4491 1.3914 1.4276 1.428 1.4361 1.416 1.0896 1.3726 1.0912 1.0986 1.3679 1.0927 1.4234 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 6 6 9 4 4 8 3 3 14 16 2 2 2 7 7 23 6 6 6 8 8 25 3 3 3 7 7 27 2 2 2 11 11 29 2 2 2 12 12 31 9 9 9 34 34 35 10 10 10 37 37 38 3 3 3 40 40 41 4 4 15 14 14 16 5 5 15 14 14 19 15 15 21 5 5 17 16 16 22 18 18 22 1 1 20 2 2 2 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 8 13 13 14 33 33 19 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 17 17 16 18 18 15 20 20 19 43 43 21 44 44 17 45 45 22 46 46 22 47 47 20 21 21 110.9105 110.9713 111.1457 108.9456 111.0976 110.4799 116.1527 116.6434 116.2103 117.8902 110.902 112.8048 108.1222 109.2964 109.2698 106.2884 111.2713 109.6241 110.4348 110.0613 109.7421 105.5524 109.6243 113.6543 107.2119 109.6815 109.8918 106.6737 110.1327 112.8236 108.1532 110.1632 108.9307 106.4878 110.1352 112.8391 108.0497 110.179 108.9716 106.5164 110.9941 112.0283 110.796 107.8747 107.9267 107.0305 110.9856 111.9979 110.8804 107.8751 108.0285 106.8814 115.3986 107.9936 109.5012 108.2588 108.7632 106.5625 118.3563 122.5985 118.868 117.2213 124.0968 118.681 122.8225 117.4202 119.7571 119.4238 120.578 119.9966 121.2626 119.1214 119.6153 123.7707 116.3915 119.8377 118.7252 118.4961 122.7787 118.9336 121.6482 119.418 119.76 117.5997 122.6403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 8 8 13 13 4 4 4 13 13 13 4 4 4 8 8 8 3 3 33 33 19 19 16 16 2 2 2 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 17 17 4 4 15 15 14 14 18 18 14 14 16 16 5 5 15 15 14 14 43 43 15 15 44 44 16 16 46 46 18 18 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 7 23 24 7 23 24 11 29 30 11 29 30 12 31 32 12 31 32 14 33 14 33 7 27 28 7 27 28 40 41 42 40 41 42 15 17 15 17 15 20 17 45 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 18 16 18 19 43 19 43 5 20 5 20 21 44 21 44 22 46 22 46 5 45 5 45 22 47 22 47 1 21 1 21 1 20 1 20 164.4464 -72.5765 44.6651 -71.4969 51.4802 168.7218 -74.4729 49.0723 166.5908 161.5699 -74.8848 42.6337 162.3121 -74.1091 43.387 -73.7653 49.8135 167.3096 139.533 -77.6363 -98.5335 44.2972 -68.8115 54.3183 171.9387 168.8814 -67.9888 49.6317 -65.3814 173.3613 57.7042 55.6544 -65.6029 178.7401 166.0079 -18.889 23.0144 -161.8824 -0.1128 -179.9525 0.1311 -179.9901 -58.9831 179.0376 63.1492 176.0358 54.0565 -61.8318 60.11 -61.8693 -177.7577 -172.3164 62.2383 -54.7289 -50.591 -176.0363 66.9965 65.151 -60.2943 -177.2614 -171.4295 67.9124 -51.5351 63.4901 -57.1681 -176.6155 -52.9696 -173.6278 66.9248 -170.7914 68.5767 -50.7188 64.0955 -56.5364 -175.8318 -52.4315 -173.0634 67.6412 174.6506 -4.9927 -0.639 179.7177 -174.411 5.1379 0.6682 -179.7829 0.3677 -179.7963 -179.969 -0.1329 179.8061 0.1104 0.1676 -179.5281 179.8996 -0.1811 0.0548 179.9741 -0.4239 179.7012 -179.9755 0.1497 -0.1193 -179.9693 179.5749 -0.2751 -179.9927 -0.0054 0.0917 -179.921 -179.9751 0.0373 -0.1218 179.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 14474 LenP2D= 44465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00204 0.00306 0.00340 0.00353 0.00365 0.00384 0.00492 0.00545 0.00611 0.00892 0.01475 0.01553 0.01659 0.01708 0.01808 0.01898 0.01947 0.01975 0.02018 0.02054 0.02075 0.02125 0.02134 0.02182 0.02238 0.02295 0.02532 0.03606 0.04052 0.04215 0.04393 0.04629 0.04874 0.05289 0.05387 0.05404 0.05471 0.05496 0.05508 0.05632 0.05663 0.06897 0.07335 0.08216 0.09242 0.09286 0.09450 0.09459 0.12096 0.12732 0.12883 0.12909 0.12996 0.14687 0.15616 0.15924 0.15997 0.16000 0.16000 0.16000 0.16003 0.16007 0.16031 0.16046 0.16085 0.16092 0.16226 0.16277 0.17185 0.18793 0.19428 0.20046 0.20949 0.21911 0.22147 0.22212 0.22507 0.22684 0.23521 0.24036 0.24254 0.24384 0.24934 0.25035 0.25135 0.26524 0.27847 0.29107 0.29596 0.29743 0.30293 0.31805 0.32084 0.32164 0.32218 0.32297 0.32385 0.32405 0.32450 0.32506 0.32571 0.32955 0.32989 0.33128 0.33351 0.33411 0.33573 0.33825 0.33873 0.33908 0.34079 0.34199 0.34312 0.34422 0.34509 0.34700 0.34811 0.34930 0.35029 0.35181 0.36939 0.38355 0.38693 0.39941 0.41284 0.42164 0.43029 0.43907 0.44763 0.45381 0.47271 0.48696 0.51989 0.55787 RFO step: Lambda=-3.10042777D-08. 1 2 0.00168806 0.00000091 0.00000042 0.00000025 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 R44 R45 R46 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 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 D108 D109 D110 D111 D112 D113 D114 3.45193 2.81566 2.81451 2.81726 2.69186 2.82559 2.81207 2.62154 1.94168 2.62657 2.55596 2.92129 2.11283 2.09086 2.90557 2.09121 2.08979 2.11135 2.09100 2.91153 2.11635 2.08871 2.91122 2.11506 2.08874 2.09003 2.08873 2.08674 2.08964 2.08832 2.08777 2.10912 2.08580 2.08248 2.74850 2.66621 2.74145 2.70482 2.70986 2.68316 2.06295 2.64255 2.07271 2.07333 2.62586 2.06492 2.68952 2.06620 1.97096 1.95892 1.96172 1.92783 1.93423 1.97482 2.12527 2.05379 2.10370 2.02596 1.96296 1.94404 1.88868 1.90770 1.90138 1.85544 1.95092 1.91377 1.91479 1.91854 1.90186 1.86179 1.96071 1.93863 1.86136 1.89619 1.92575 1.87956 1.97484 1.94179 1.87886 1.91559 1.89174 1.85612 1.97145 1.93906 1.88439 1.91673 1.89318 1.85443 1.92630 1.95659 1.92215 1.87578 1.89602 1.88519 1.92855 1.95431 1.92200 1.88019 1.89456 1.88240 1.97352 1.89909 1.90390 1.89275 1.89768 1.89553 2.09868 2.12539 2.05912 2.04884 2.16280 2.07154 2.16142 2.04174 2.08003 2.08531 2.08391 2.11396 2.12093 2.11299 2.04926 2.18569 2.01842 2.07907 2.08826 2.05428 2.14065 2.07084 2.11398 2.09836 2.08767 2.06076 2.13475 2.65818 -1.47647 0.55700 -1.38556 0.76297 2.79643 -1.31994 0.84617 2.87336 2.72527 -1.39180 0.63538 2.67818 -1.44207 0.58485 -1.36071 0.80222 2.82915 2.18980 -0.98314 -1.89058 1.21966 -1.16616 0.96179 3.00513 2.93714 -1.21809 0.82525 -1.14457 3.03444 0.96923 1.03184 -1.07234 -3.13755 3.13484 -0.00521 0.02548 -3.11457 -0.00099 3.13940 0.00515 -3.13863 -1.16736 2.98367 0.94440 2.94707 0.81491 -1.22436 0.92649 -1.20566 3.03825 2.87942 0.72750 -1.32929 -1.27434 2.85692 0.80013 0.76018 -1.39174 2.83465 -3.10688 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0.00012 0.00073 0.00059 -0.00106 -0.00120 -0.00005 -0.00003 0.00001 0.00003 0.00018 0.00009 0.00004 0.00017 0.00008 0.00003 0.00008 -0.00001 -0.00007 -0.00003 0.00000 -0.00006 0.00006 0.00009 0.00002 0.00016 0.00019 0.00012 0.00003 0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 0.00033 0.00032 0.00031 0.00033 0.00032 0.00031 0.00029 0.00028 0.00027 -0.00021 -0.00018 -0.00007 -0.00005 0.00018 0.00008 0.00004 -0.00006 0.00008 0.00006 0.00005 0.00004 -0.00004 -0.00019 -0.00001 -0.00016 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00009 0.00007 -0.00003 -0.00004 0.00011 0.00010 -0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00005 0.00004 0.00006 -0.00005 0.00004 -0.00001 -0.00001 -0.00018 0.00002 -0.00009 0.00006 0.00000 -0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00004 0.00004 0.00006 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00003 -0.00006 0.00000 0.00014 0.00004 0.00000 0.00011 0.00007 -0.00013 0.00004 -0.00010 0.00003 -0.00004 0.00005 0.00003 0.00005 -0.00007 0.00010 -0.00010 0.00009 -0.00003 0.00002 0.00007 -0.00005 -0.00001 -0.00006 -0.00002 0.00007 0.00000 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00003 0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00008 -0.00002 -0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00005 0.00002 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00005 -0.00003 -0.00006 0.00008 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00007 -0.00009 0.00005 -0.00003 -0.00002 -0.00028 -0.00027 -0.00022 -0.00030 -0.00030 -0.00025 -0.00076 -0.00070 -0.00071 -0.00071 -0.00064 -0.00065 -0.00020 -0.00017 -0.00016 -0.00021 -0.00018 -0.00016 -0.00177 0.00017 -0.00163 0.00031 -0.00019 -0.00025 -0.00020 -0.00035 -0.00042 -0.00036 -0.00017 -0.00021 -0.00013 0.00004 0.00001 0.00008 0.00081 0.00079 -0.00119 -0.00121 0.00001 0.00003 -0.00003 0.00001 -0.00007 -0.00020 -0.00023 -0.00006 -0.00020 -0.00022 -0.00016 -0.00030 -0.00032 -0.00031 -0.00024 -0.00028 -0.00017 -0.00011 -0.00014 -0.00011 -0.00004 -0.00008 0.00001 -0.00003 0.00003 -0.00006 -0.00010 -0.00004 -0.00004 -0.00009 -0.00003 0.00051 0.00050 0.00047 0.00051 0.00050 0.00046 0.00046 0.00045 0.00041 -0.00012 -0.00011 -0.00009 -0.00009 0.00010 0.00008 0.00008 0.00006 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00018 -0.00002 -0.00017 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00014 0.00013 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 3.45188 2.81570 2.81450 2.81725 2.69168 2.82562 2.81198 2.62160 1.94168 2.62652 2.55592 2.92125 2.11282 2.09084 2.90558 2.09122 2.08978 2.11136 2.09098 2.91156 2.11635 2.08870 2.91120 2.11506 2.08873 2.09002 2.08874 2.08676 2.08967 2.08833 2.08778 2.10910 2.08581 2.08248 2.74850 2.66616 2.74142 2.70486 2.70990 2.68322 2.06295 2.64251 2.07271 2.07333 2.62585 2.06492 2.68958 2.06620 1.97099 1.95886 1.96172 1.92797 1.93427 1.97482 2.12538 2.05386 2.10357 2.02600 1.96286 1.94407 1.88864 1.90774 1.90140 1.85549 1.95085 1.91387 1.91469 1.91863 1.90183 1.86182 1.96078 1.93858 1.86135 1.89613 1.92573 1.87963 1.97484 1.94183 1.87882 1.91562 1.89172 1.85611 1.97147 1.93903 1.88435 1.91675 1.89315 1.85448 1.92635 1.95657 1.92214 1.87581 1.89601 1.88516 1.92854 1.95439 1.92198 1.88017 1.89455 1.88240 1.97357 1.89909 1.90390 1.89275 1.89768 1.89547 2.09863 2.12540 2.05915 2.04881 2.16280 2.07157 2.16143 2.04174 2.08001 2.08531 2.08397 2.11391 2.12090 2.11294 2.04934 2.18564 2.01846 2.07908 2.08826 2.05430 2.14062 2.07086 2.11405 2.09827 2.08772 2.06073 2.13473 2.65791 -1.47674 0.55677 -1.38586 0.76267 2.79619 -1.32070 0.84548 2.87265 2.72456 -1.39245 0.63473 2.67798 -1.44224 0.58470 -1.36092 0.80204 2.82898 2.18803 -0.98297 -1.89221 1.21997 -1.16635 0.96154 3.00493 2.93680 -1.21850 0.82489 -1.14474 3.03423 0.96910 1.03188 -1.07233 -3.13746 3.13565 -0.00443 0.02429 -3.11579 -0.00098 3.13942 0.00512 -3.13862 -1.16742 2.98347 0.94417 2.94701 0.81472 -1.22458 0.92633 -1.20596 3.03793 2.87912 0.72726 -1.32957 -1.27451 2.85682 0.79999 0.76007 -1.39178 2.83457 -3.10687 1.08590 -1.01349 0.99588 -1.09453 3.08926 -1.02444 -3.11486 1.06893 -3.12919 1.05801 -1.03634 0.97884 -1.11716 3.07168 -1.04097 -3.13696 1.05188 -3.13192 0.01228 0.00822 -3.13077 3.13540 -0.00737 -0.00472 3.13570 -0.00562 3.13719 3.13352 -0.00686 -3.13814 0.00479 0.00608 -3.13417 -3.13784 0.00276 0.00262 -3.13996 -0.00228 3.14154 3.14051 0.00114 -0.00093 3.14094 3.13937 -0.00194 -3.13970 0.00270 0.00293 -3.13785 3.13879 -0.00360 -0.00308 3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.005352 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.073417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 6 9 10 4 8 13 14 33 16 19 7 23 24 8 25 26 27 28 11 29 30 12 31 32 34 35 36 37 38 39 40 41 42 15 17 16 18 20 19 43 21 44 45 22 46 22 47 1.8267 1.49 1.4894 1.4908 1.4245 1.4952 1.4881 1.3873 1.0275 1.3899 1.3526 1.5459 1.1181 1.1064 1.5376 1.1066 1.1059 1.1173 1.1065 1.5407 1.1199 1.1053 1.5406 1.1192 1.1053 1.106 1.1053 1.1043 1.1058 1.1051 1.1048 1.1161 1.1038 1.102 1.4544 1.4109 1.4507 1.4313 1.434 1.4199 1.0917 1.3984 1.0968 1.0972 1.3895 1.0927 1.4232 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 6 6 9 4 4 8 3 3 14 16 2 2 2 7 7 23 6 6 6 8 8 25 3 3 3 7 7 27 2 2 2 11 11 29 2 2 2 12 12 31 9 9 9 34 34 35 10 10 10 37 37 38 3 3 3 40 40 41 4 4 15 14 14 16 5 5 15 14 14 19 15 15 21 5 5 17 16 16 22 18 18 22 1 1 20 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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116.9833 119.1767 119.4795 119.3994 121.121 121.5205 121.0657 117.4138 125.231 115.6471 119.1217 119.6483 117.7016 122.6501 118.6504 121.1224 120.2272 119.6149 118.073 122.3122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 8 8 13 13 4 4 4 13 13 13 4 4 4 8 8 8 3 3 33 33 19 19 16 16 2 2 2 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 17 17 4 4 15 15 14 14 18 18 14 14 16 16 5 5 15 15 14 14 43 43 15 15 44 44 16 16 46 46 18 18 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 7 23 24 7 23 24 11 29 30 11 29 30 12 31 32 12 31 32 14 33 14 33 7 27 28 7 27 28 40 41 42 40 41 42 15 17 15 17 15 20 17 45 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 18 16 18 19 43 19 43 5 20 5 20 21 44 21 44 22 46 22 46 5 45 5 45 22 47 22 47 1 21 1 21 1 20 1 152.3028 -84.5953 31.9136 -79.3869 43.715 160.2239 -75.627 48.4822 164.6315 156.1463 -79.7445 36.4048 153.4484 -82.6246 33.5095 -77.963 45.964 162.0981 125.4662 -56.33 -108.3223 69.8815 -66.8163 55.1066 172.1815 168.2859 -69.7913 47.2836 -65.5789 173.8606 55.5328 59.1201 -61.4404 -179.7682 179.6131 -0.2987 1.46 -178.4518 -0.0566 179.8743 0.2952 -179.8304 -66.8846 170.9518 54.1101 168.8548 46.6912 -70.1506 53.0842 -69.0794 174.0788 164.9787 41.6828 -76.1626 -73.0145 163.6897 45.8443 43.555 -79.7409 162.4137 -178.0112 62.2191 -58.0706 57.0632 -62.7065 177.0038 -58.6936 -178.4633 61.247 -179.3185 60.5907 -59.4048 56.0541 -64.0368 175.9677 -59.6692 -179.76 60.2445 -179.439 0.7098 0.4761 -179.3751 179.6391 -0.4268 -0.2746 179.6595 -0.3247 179.7458 179.5345 -0.395 -179.8011 0.2845 0.3496 -179.5649 -179.7836 0.1596 0.1506 -179.9062 -0.1296 179.9999 179.9375 0.067 -0.053 179.9638 179.8645 -0.1188 -179.8924 0.1558 0.1673 -179.7845 179.8394 -0.2081 -0.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 295.6616999999998 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.484901 0.000000 8.167354 4.405697 0.000000 6.801069 4.733432 1.426692 0.000000 5.094000 8.338945 5.079167 4.254874 0.000000 10.416551 1.501461 3.855460 4.383110 7.588096 0.000000 9.151547 2.502819 2.487854 2.947821 6.123254 1.537165 0.000000 9.098944 2.976947 1.508746 2.389452 6.261656 2.536221 1.535310 0.000000 11.934821 1.501942 5.720520 6.184934 9.804616 2.473853 3.820939 4.226987 0.000000 9.692603 1.502251 4.936980 4.825277 8.113459 2.475010 3.073529 3.752657 2.477995 0.000000 12.763952 2.485507 5.801944 6.555604 10.362975 3.086688 4.300503 4.314517 1.529782 3.801507 0.000000 9.730754 2.485537 5.624734 5.370957 8.871576 3.801163 4.264682 4.516926 3.083403 1.529467 4.254983 0.000000 8.651254 5.351770 1.500578 2.414214 5.817765 4.986190 3.815269 2.472306 6.518182 6.020956 6.313317 6.469591 0.000000 5.977128 5.869567 2.410234 1.413028 2.845049 5.318893 3.803829 3.584328 7.344063 5.828476 7.787176 6.478503 3.286641 0.000000 4.529173 6.771503 3.726829 2.457991 2.471693 6.401857 4.957779 4.800119 8.271439 6.450403 8.855963 6.907014 4.425603 1.449131 0.000000 4.013964 7.947805 4.861915 3.740614 1.387227 7.433564 5.980845 5.996012 9.445995 7.579052 10.070948 8.132723 5.557051 2.455723 1.427580 0.000000 6.721529 6.402284 2.822393 2.459930 2.429282 5.545141 4.031750 4.021442 7.815750 6.517825 8.179190 7.394199 3.711285 1.391437 2.446029 2.774424 0.000000 3.975295 6.836621 4.318009 2.923309 3.749208 6.779355 5.470944 5.185747 8.308501 6.340456 8.957424 6.483397 4.858692 2.541488 1.427968 2.456379 3.781471 0.000000 6.302847 7.643517 4.235819 3.738134 1.337970 6.738610 5.269681 5.415587 9.060943 7.628031 9.501263 8.525461 5.027922 2.424240 2.786958 2.334742 1.415983 4.212023 0.000000 2.683371 9.003511 6.162211 4.932562 2.412848 8.616978 7.219465 7.244397 10.501023 8.462527 11.215429 8.866047 6.781318 3.779744 2.477023 1.436147 4.210253 2.825710 3.631993 0.000000 2.699647 7.993625 5.688781 4.294708 4.212843 8.009218 6.751322 6.536030 9.445188 7.335169 10.177818 7.350252 6.169722 3.788218 2.440768 2.826530 4.885434 1.372569 5.010509 2.449029 0.000000 1.727332 8.994023 6.465460 5.114832 3.657251 8.834721 7.512256 7.436416 10.471914 8.330189 11.232298 8.501306 7.003107 4.249890 2.802397 2.412878 5.030371 2.408439 4.746633 1.367899 1.423440 0.000000 10.652637 2.187320 4.650303 5.040918 7.746936 1.111755 2.174474 3.493200 2.872424 2.707100 3.719038 4.196673 5.903874 5.777362 6.790141 7.681731 5.874933 7.237319 6.919184 8.829497 8.397544 9.112866 0.000000 11.296276 2.129252 4.115588 4.943584 8.190586 1.113308 2.175287 2.777069 2.580481 3.418842 2.634862 4.605603 5.038444 5.902692 7.111737 8.137740 5.990047 7.565540 7.218366 9.393202 8.849047 9.670838 1.780379 0.000000 9.330404 3.458538 2.662942 3.254377 5.741382 2.175868 1.107952 2.179848 4.629352 4.038591 4.998740 5.321982 4.012784 3.767850 5.028060 5.851306 3.600388 5.801952 4.737159 7.170729 7.077497 7.659847 2.467330 2.518457 0.000000 8.256999 2.790167 2.775805 2.657973 5.591372 2.187826 1.110050 2.177326 4.234187 2.775539 4.996262 3.921439 4.202983 3.378050 4.300361 5.310341 3.807416 4.719922 4.933715 6.445318 5.920532 6.669191 2.531073 3.102426 1.766148 0.000000 9.044019 2.634314 2.204966 2.665352 6.826339 2.800237 2.178603 1.112800 3.872753 3.289747 4.030480 3.718735 2.844754 4.033948 5.028863 6.347789 4.760645 5.103390 6.140534 7.469202 6.395209 7.457443 3.822756 3.166236 3.098622 2.515146 0.000000 10.114906 3.274407 2.122332 3.328560 7.039310 2.742607 2.180357 1.111528 4.219874 4.379820 3.926253 5.143864 2.598501 4.446976 5.745621 6.894287 4.680530 6.190996 6.070579 8.190720 7.553135 8.437001 3.748588 2.517061 2.566282 3.098827 1.784267 0.000000 12.442501 2.187630 6.360928 6.820800 10.139970 2.688780 4.190843 4.898463 1.111307 2.896396 2.178816 3.739521 7.285514 7.861140 8.799316 9.877840 8.203916 8.931207 9.369289 10.940132 10.048080 10.987250 2.654277 2.761451 4.825554 4.581190 4.720243 4.883044 0.000000 12.074080 2.130465 6.382452 6.692555 10.394158 3.415107 4.626289 4.924694 1.113836 2.572483 2.164822 2.624797 7.115568 7.895029 8.688558 9.907951 8.512714 8.548540 9.753870 10.863882 9.598798 10.700232 3.778355 3.658416 5.534316 4.862478 4.354924 5.018339 1.782763 0.000000 10.219163 2.187959 5.827244 5.702454 8.628450 2.886763 3.709491 4.653064 2.699436 1.111136 4.191550 2.178613 7.000397 6.569524 7.150983 8.164268 7.147751 7.095071 8.156158 9.007353 8.014577 8.916174 2.687360 3.802391 4.507780 3.381812 4.326064 5.225651 2.692404 2.751068 0.000000 8.669198 2.130425 4.309226 3.981559 7.040092 2.572597 2.599296 3.379538 3.419795 1.115239 4.607185 2.166121 5.519821 4.854447 5.407962 6.493778 5.569983 5.353079 6.618127 7.369299 6.348420 7.280089 2.776974 3.648533 3.511652 1.953052 3.052925 4.220841 3.801237 3.652611 1.784084 0.000000 6.526807 4.900771 2.100501 1.029342 4.802718 4.857651 3.580363 2.824203 6.323616 4.878271 6.701419 5.124300 2.619151 2.083504 2.616094 4.027014 3.336914 2.555006 4.502808 5.013635 3.883715 4.925977 5.592039 5.452424 4.097723 3.220582 2.693479 3.755897 7.070052 6.677961 5.838309 4.094196 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2.732476 4.627297 5.131643 5.788132 6.772401 7.880431 6.164300 6.995619 7.368634 8.986273 8.201564 9.105240 1.780177 0.000000 9.515035 3.464621 2.884414 3.569533 6.016344 2.182872 1.106623 2.179073 4.632925 4.081947 5.052310 5.289918 4.160332 4.037009 5.208627 6.052393 3.959102 5.910166 5.056800 7.318164 7.176691 7.777740 2.433948 2.566692 0.000000 7.915333 2.736888 2.643506 2.571225 5.135489 2.183063 1.105868 2.166203 4.193278 2.877110 4.896291 3.822208 4.104798 2.994158 3.854278 4.831706 3.436455 4.334141 4.503245 5.953256 5.537878 6.225749 2.586147 3.087981 1.774762 0.000000 8.990631 2.635712 2.164610 2.647936 6.765040 2.646527 2.170430 1.117278 3.563942 3.656040 3.421433 4.115687 2.851994 3.940790 4.898892 6.239507 4.724022 4.950140 6.085949 7.330466 6.252311 7.313882 3.729832 2.813114 3.078729 2.627075 0.000000 10.158990 3.702171 2.099548 3.323421 7.043333 2.941649 2.184267 1.106508 4.519772 4.849981 4.191547 5.661678 2.602841 4.417204 5.696767 6.860715 4.687736 6.131742 6.070096 8.136167 7.508201 8.388199 3.857258 2.699826 2.437506 3.073197 1.795560 0.000000 11.139169 2.163771 6.239349 6.488379 9.656878 2.683942 4.196309 4.829502 1.119922 2.923298 2.189629 3.891404 7.187505 7.387999 7.991692 9.116935 8.045415 7.820265 9.138486 9.945297 8.760239 9.770288 2.781339 2.607881 4.830246 4.640981 4.402791 5.058035 0.000000 10.183816 2.106710 6.185496 6.138471 9.447907 3.400547 4.613009 4.948374 1.105300 2.529193 2.161003 2.744377 7.031824 7.092540 7.461945 8.676778 8.020185 6.989166 9.113550 9.342970 7.795516 8.939410 3.813176 3.602067 5.522849 4.802869 4.195495 5.409410 1.781218 0.000000 8.892925 2.162556 5.964041 5.669209 7.928379 2.943244 3.933481 4.952213 2.654319 1.119241 4.171160 2.189816 7.215375 6.164360 6.376129 7.291739 6.898309 6.140931 7.710687 7.893023 6.838214 7.677752 2.721465 3.762770 4.657234 3.684190 4.636165 5.663828 2.693443 2.607749 0.000000 7.643253 2.112090 4.519638 4.067801 6.186252 2.515694 2.764527 3.807960 3.393190 1.105312 4.629151 2.161945 5.870803 4.417171 4.666010 5.582368 5.144050 4.618606 5.949695 6.307635 5.464109 6.240139 2.545878 3.595083 3.534482 2.142539 3.691010 4.710644 3.760819 3.605640 1.779558 0.000000 6.709521 4.130036 2.108168 1.027493 4.888367 4.362651 3.373111 2.693350 5.355292 4.320119 5.576679 4.218153 2.792856 2.104412 2.667998 4.101694 3.373203 2.613429 4.547810 5.082384 3.967223 5.007290 5.193683 4.966875 4.171699 2.947065 2.495492 3.666436 6.253711 5.638934 5.425869 3.958892 0.000000 12.169128 3.477738 6.617658 7.035348 10.877903 4.146757 5.336247 5.234912 2.187060 4.620490 1.105994 5.025386 7.087156 8.229123 8.911747 10.230553 9.028823 8.575538 10.301573 11.090062 9.573703 10.781497 4.754333 3.629509 6.071913 5.965859 4.500417 5.199273 2.511366 2.493522 4.792527 5.527407 6.621971 0.000000 11.702803 2.842443 5.200015 5.863015 9.721514 2.941041 3.934393 3.758405 2.208431 4.288199 1.105311 5.037792 5.692705 7.056525 7.954165 9.240235 7.680250 7.874365 8.992182 10.262080 9.035488 10.152532 3.708510 2.165550 4.540557 4.762993 3.259387 3.541664 2.573486 3.100126 4.664316 4.915482 5.660708 1.783003 0.000000 10.770830 2.780300 5.157683 5.482146 9.502494 3.599970 4.377640 3.934625 2.182725 3.993148 1.104255 4.176719 5.532939 6.746149 7.412311 8.792524 7.654852 7.037078 8.961698 9.660117 8.084609 9.334021 4.515914 3.305734 5.274362 4.911265 3.004577 4.066091 3.107293 2.505841 4.571677 4.764600 4.981372 1.795287 1.787730 0.000000 6.899569 3.478085 6.175673 5.355674 7.277669 4.614100 5.013921 5.614401 4.145966 2.188406 5.378170 1.105791 7.288531 5.697632 5.377138 6.286323 6.768084 4.658944 7.436232 6.523175 4.982663 5.936349 4.775287 5.526754 5.935357 4.370544 5.077767 6.578928 4.696686 3.631609 2.507387 2.502858 4.807597 6.027851 6.092315 5.270870 0.000000 8.273701 2.825233 6.148518 5.604420 8.414870 4.271403 4.988527 5.313626 2.946303 2.206491 3.972204 1.105093 7.062471 6.331522 6.288910 7.432458 7.459878 5.530050 8.376535 7.833863 6.063171 7.221314 4.668626 4.906559 6.015203 4.701162 4.523689 6.112985 3.682286 2.171034 2.580626 3.099624 4.928039 4.476408 4.864617 3.810007 1.785544 0.000000 6.916733 2.787729 4.763968 3.985100 6.770737 3.967380 4.106882 4.269941 3.640244 2.182875 4.480616 1.104798 5.700232 4.639091 4.541503 5.747860 5.853259 3.786718 6.760616 6.220151 4.474717 5.670152 4.531331 4.765759 5.162037 3.592197 3.572906 5.244225 4.518414 3.332787 3.107179 2.500471 3.273922 5.287819 5.124001 4.089324 1.794627 1.786179 0.000000 9.099290 5.316940 2.182185 2.758749 6.675096 5.233432 4.273088 2.795037 6.166994 6.151317 5.692657 6.267979 1.116096 3.946683 4.955865 6.229100 4.613760 5.120540 5.953086 7.351974 6.421604 7.409975 6.256871 5.277327 4.799906 4.533532 2.707782 2.947133 7.055300 6.684185 7.211257 6.007006 2.735283 6.641011 5.432749 4.986716 7.108122 6.685854 5.400349 0.000000 10.089177 5.767190 2.119398 3.339863 6.746740 5.204529 4.084518 2.742611 6.654458 6.722672 6.173662 7.209982 1.103756 4.276666 5.591275 6.662381 4.396661 6.150370 5.730422 7.966660 7.519534 8.308057 6.099869 5.086267 4.192508 4.576086 3.258545 2.389985 7.338228 7.397935 7.681956 6.441854 3.803348 7.134932 5.609420 5.732806 8.050832 7.716557 6.496175 1.800982 0.000000 8.677798 6.297230 2.121599 2.613976 5.522258 5.945284 4.630859 3.431257 7.386141 6.927963 7.130802 7.155970 1.101999 3.241476 4.368784 5.359523 3.484352 4.959770 4.688314 6.589058 6.246749 6.937816 6.803911 6.128985 4.857565 4.704747 3.828264 3.626490 8.177526 7.960717 7.975729 6.501976 3.099045 8.148490 6.781938 6.552372 7.837242 7.783390 6.281145 1.802752 1.791324 0.000000 7.931060 6.007213 2.536461 2.687041 3.435204 5.248257 3.709744 3.625667 7.391582 6.232446 7.695526 6.861029 3.367915 2.166693 3.451073 3.875125 1.091667 4.701756 2.193174 5.308734 5.913471 6.137233 5.638202 5.755759 3.440530 3.421736 4.517433 4.081893 7.889368 8.051329 7.070765 5.396411 3.710157 8.794280 7.307565 7.489822 7.273682 7.782664 6.276902 4.359267 3.740319 3.174087 0.000000 4.932289 5.057278 4.024843 2.675489 4.700147 5.635129 4.865520 4.556258 6.234311 4.687494 6.721773 4.039108 4.652322 2.821637 2.207252 3.485656 4.213952 1.096831 4.922847 3.933143 2.137955 3.409732 6.292255 6.427743 5.697617 4.114202 4.217298 5.593125 7.146647 6.194131 5.709049 4.316189 1.989408 7.677150 7.063515 6.089485 4.226333 4.787653 3.035702 4.482404 5.718150 4.692187 4.948198 0.000000 7.268546 7.893288 4.947542 4.615543 2.077927 7.196293 5.761828 6.007583 9.357703 7.728037 9.902618 8.257335 5.714385 3.434283 3.889512 3.309438 2.176251 5.316620 1.097162 4.483593 6.095141 5.719753 7.323892 7.873988 5.414322 5.170730 6.821861 6.555184 9.778044 9.908466 8.435351 6.712478 5.508097 11.001846 9.601853 9.730791 8.363175 9.301302 7.737476 6.640910 6.153022 5.242628 2.518159 6.010607 0.000000 2.958172 8.832330 7.106624 5.893613 2.586861 8.881802 7.798793 8.054760 10.242990 8.042934 11.068120 7.799022 7.884819 4.650224 3.465462 2.169607 4.814933 3.929424 3.932940 1.092706 3.466018 2.182472 9.042808 9.851428 8.046459 6.779855 8.313622 9.013260 10.843399 10.310902 8.716328 7.147194 6.111122 12.090339 11.227951 10.693609 7.409478 8.805284 7.235772 8.299738 8.795680 7.398986 5.879136 5.025771 4.583885 0.000000 2.910769 6.955028 6.427438 5.024043 5.340770 7.695896 7.066570 6.973560 8.028448 6.178871 8.708999 5.185290 7.026173 4.718295 3.464526 3.953211 5.913548 2.175204 6.111047 3.445223 1.093387 2.188126 8.174004 8.594811 7.857886 6.161959 6.614153 8.035027 8.884219 7.734222 6.986517 5.816293 4.452085 9.560054 9.214646 8.090951 4.862357 5.848665 4.419015 6.839039 8.112867 6.893243 6.860720 2.468799 7.178650 4.362025 0.000000 0.3483277 0.1272112 0.1042459 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 14889 LenP2D= 45877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1340.11543425694 -1340.22808504277 -0.112650785830 -1340.45820389199 -0.230118849219 -1338.18695176313 2.271252128858 -1340.22129974904 -2.034347985911 -1340.50802662739 -0.286726878355 -1340.53033948026 -0.022312852865 -1340.53164434163 -0.001304861374 -1340.53176148928 -0.000117147645 -1340.53176396047 -0.000002471189 -1340.53182577255 -0.000061812088 -1340.53182612143 -0.000000348875 -1340.53182618854 -0.000000067112 -1340.53182650473 -0.000000316185 -1340.53182655322 -0.000000048496 -1340.53182655537 -0.000000002145 -1340.53182655550 -0.000000000136 -1340.53182655551 -0.000000000010 -1340.53182656 18 1.335271066183e+03 -6.875138426769e+03 2.331445578589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38815167e+00 -4.98180961e-02 9.94204185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 7 7 7 7 6 6 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 1 1 1 0.034970382 -0.029318304 -0.000538362 -0.004509183 -0.001993479 -0.016625151 -0.019502599 -0.005218326 0.016371383 0.017629944 0.010716507 -0.003392577 0.014889625 -0.002922129 -0.006454747 -0.001121873 0.000854231 0.006219705 0.000030942 -0.000000685 -0.002555045 0.004116192 0.007524869 -0.005854707 0.005606768 -0.004856817 0.009674032 0.006585658 0.006141085 0.008015500 -0.002245721 0.000378842 0.002308127 0.001072441 -0.002675188 0.001205382 0.005959340 0.014327009 -0.009713475 -0.009404494 -0.020171704 0.007333703 -0.005677673 0.000987376 0.002154008 0.009652053 0.006173037 -0.006614969 -0.004475773 0.012410545 -0.004403351 -0.015929099 0.011638904 0.001088309 -0.001606766 0.002504094 0.001026096 -0.005698425 0.019102300 -0.008030948 0.008918973 -0.008185112 0.000304481 -0.022256194 0.004865881 0.007927303 -0.001449951 -0.002839003 -0.004048138 0.003473706 -0.003635631 -0.000642941 -0.001332804 0.000833191 0.002123875 -0.000762521 0.003151428 0.001912916 0.002655788 0.000264168 0.001067038 0.002736673 -0.000933955 -0.001327240 0.000686373 0.000716010 -0.004811526 0.002059975 0.005618706 -0.001297859 -0.002679345 0.000776192 -0.003843167 -0.006937091 -0.001568457 0.001296841 -0.003111678 -0.001987692 0.000737612 -0.007520380 -0.000268619 -0.000382294 -0.000721775 0.005438107 -0.002353029 0.002449135 -0.002476656 0.003083454 0.003032155 -0.006268050 -0.002733128 -0.004850157 -0.003014570 -0.000271451 0.002481402 0.003000110 0.002907602 -0.003016406 -0.009530938 0.004023044 -0.001654554 -0.000302313 0.000402903 0.001610871 -0.001393902 -0.000989637 -0.002176893 -0.000643307 0.001157885 -0.001002175 -0.004421290 0.002262920 -0.000183938 -0.000891509 0.000622371 -0.000559898 0.000845747 -0.000086346 -0.000231028 -0.002750703 0.001743597 0.034970382 0.007417185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.54524823087 -1340.54526651420 -0.000018283331 -1340.54526652798 -0.000000013777 -1340.54526661032 -0.000000082334 -1340.54526663094 -0.000000020629 -1340.54526663637 -0.000000005422 -1340.54526663646 -0.000000000093 -1340.54526663648 -0.000000000021 -1340.54526664 8 1.334720005414e+03 -6.931562622299e+03 2.359904855258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.697754 -14.051309 -14.042627 -13.990025 -13.980086 -9.965656 -9.965598 -9.942823 -9.928983 -9.928366 -9.928011 -9.926840 -9.924978 -9.923637 -9.922675 -9.921631 -9.921415 -9.911411 -9.897925 -9.896897 -9.888993 -9.887656 -9.176772 -7.002491 -6.988858 -6.988470 -0.930313 -0.855661 -0.837468 -0.801788 -0.795283 -0.750913 -0.713805 -0.701682 -0.690366 -0.681613 -0.667841 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40 41 42 43 44 45 46 47 Cl N N N N C C 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 H H H -0.013496 -0.127871 -0.078419 -0.409763 -0.041376 -0.356148 -0.408628 -0.350482 -0.296563 -0.310301 -0.700038 -0.697966 -0.648330 0.366013 0.249037 -0.024955 -0.304580 -0.328442 -0.378441 -0.298826 -0.267429 -0.131907 0.200673 0.195682 0.217847 0.222572 0.228362 0.199233 0.187413 0.199236 0.191551 0.209213 0.261184 0.214911 0.211174 0.230275 0.215948 0.211784 0.224258 0.205112 0.239174 0.247043 0.266829 0.203412 0.234951 0.285952 0.255123 0.00000 -9.96566 -9.96560 -9.94282 -9.92898 -9.92837 -9.92801 -9.92684 -9.92498 -9.92364 -9.92268 -9.92163 -9.92142 -9.91141 -9.89793 -9.89690 -9.88899 -9.88766 -9.17677 -7.00249 -6.98886 -6.98847 -0.93031 -0.85566 -0.83747 -0.80179 -0.79528 -0.75091 -0.71381 -0.70168 -0.69037 -0.68161 -0.66784 -0.66087 -0.62645 -0.59540 -0.58566 -0.56335 -0.56190 -0.55058 -0.54193 -0.50731 -0.49992 -0.47576 -0.46150 -0.44671 -0.44264 -0.43204 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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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08739 0.92866 1.79503 1.78982 1.80271 0.22805 0.22840 0.22771 0.82340 0.75792 0.91853 0.82282 0.72056 0.97907 1.15942 0.83089 0.82918 0.76703 0.95613 0.89348 1.15172 0.11906 0.05699 0.35247 1.15950 0.83074 0.84300 0.77026 0.91909 0.97821 1.06531 0.10766 0.17493 0.20939 1.15908 0.83117 0.81190 0.76178 1.00826 0.95200 1.14138 0.20874 0.20230 0.37087 1.15978 0.83027 0.88741 0.76541 1.07253 0.90616 0.93956 0.27674 -0.05109 0.26524 1.17435 0.81420 0.72990 0.64693 0.90599 0.81300 0.90386 0.13232 0.06506 0.18054 1.17428 0.81415 0.72539 0.62178 0.89029 0.91202 0.86306 0.12047 0.17125 0.09126 1.17436 0.81415 0.73491 0.62523 0.78181 0.93995 0.89943 0.06111 0.21307 0.11835 1.17436 0.81426 0.73428 0.61268 0.80165 0.91789 0.90141 0.06324 0.16306 0.13448 1.17436 0.81426 0.73377 0.61837 0.89765 0.85248 0.87173 0.15005 0.06876 0.14267 1.17426 0.81434 0.72716 0.67670 0.91214 0.90598 0.88520 0.20895 0.20160 0.16851 1.17426 0.81433 0.72750 0.67574 0.91145 0.89181 0.89908 0.21457 0.16962 0.18846 1.17431 0.81428 0.73645 0.68528 0.95894 0.90977 0.80457 0.23504 0.19017 0.10731 1.17442 0.81394 0.77110 0.29390 0.82138 0.93713 0.80503 -0.01896 -0.08629 0.10014 1.17427 0.81383 0.74529 0.47318 0.88523 0.89305 0.85142 -0.09583 -0.08589 0.06970 1.17439 0.81382 0.76374 0.41087 0.87981 0.88049 0.81352 0.07861 0.03650 0.18428 1.17428 0.81411 0.74479 0.53250 0.89774 0.91223 0.83845 0.10400 0.14920 0.16390 1.17436 0.81401 0.74968 0.54497 0.89376 0.89920 0.82597 0.17575 0.04135 0.21046 1.17444 0.81411 0.76920 0.50333 0.86262 0.89790 0.81555 0.17754 0.14170 0.21071 1.17437 0.81398 0.75420 0.54116 0.90906 0.88316 0.82785 0.20591 0.01167 0.17308 1.17437 0.81407 0.75054 0.53955 0.86458 0.92892 0.82564 0.02505 0.17475 0.17620 1.17451 0.81397 0.75025 0.65584 0.84072 0.81939 0.87179 0.02521 -0.01366 0.15428 0.51316 0.28143 0.51724 0.29045 0.51244 0.27514 0.51324 0.26368 0.50787 0.27193 0.51554 0.28001 0.51265 0.29834 0.51788 0.27767 0.51259 0.29635 0.51792 0.26816 0.49493 0.22894 0.50932 0.27946 0.51253 0.28179 0.50929 0.26989 0.50903 0.27668 0.51224 0.27861 0.51043 0.28151 0.50951 0.29442 0.51183 0.25744 0.51133 0.24108 0.50905 0.22840 0.51813 0.28552 0.51717 0.24977 0.50720 0.20689 0.51208 0.23305 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 44 45 46 47 Cl N N N N C C 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 H H H -0.062919 -0.116352 -0.058088 -0.447484 -0.052011 -0.366143 -0.383943 -0.362362 -0.317310 -0.324104 -0.674842 -0.666819 -0.616116 0.388222 0.275752 -0.036053 -0.331196 -0.329495 -0.367110 -0.294435 -0.273651 -0.092307 0.205408 0.192309 0.212417 0.223082 0.220197 0.204452 0.189005 0.204446 0.191066 0.213919 0.276127 0.211211 0.205685 0.220821 0.214298 0.209159 0.208052 0.196067 0.230724 0.247590 0.262549 0.196346 0.233061 0.285913 0.254862 0.00000 -2.80473585e+00 4.95041277e-01 9.25666677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1289 1.2583 2.3528 7.6119 -152.1169 -138.0135 -138.2459 3.0578 3.6116 1.3501 -9.3248 4.7786 4.5462 3.0578 3.6116 1.3501 -107.9229 149.9962 13.2018 -31.1780 58.0241 2.6958 -5.6865 42.9656 10.3086 -3.2559 -9529.9314 -3517.6100 -1000.7607 746.9897 134.9254 734.1051 -131.1621 109.9302 -98.6769 -2243.2621 -1780.7340 -717.6610 -5.7652 17.5510 200.5005 0 -1340.5452666 8.445E-9 1.708E-5 -6.9327277,3.552763,3.3799648,2.2733729,2.6851176,1.003753 C01 [X(C17H25Cl1N4)] -2.8047359 0.4950413 0.9256667 @ -0.000013932 0.000002307 0.000014768 0.000009609 -0.000009352 0.000010138 0.000052793 -0.000064256 0.000026419 -0.000046990 0.000081330 0.000020767 -0.000012385 -0.000005546 0.000012297 0.000009799 0.000025978 -0.000012445 -0.000009611 -0.000000218 -0.000003669 -0.000029988 0.000003337 -0.000016672 -0.000002180 -0.000000490 -0.000006903 0.000001541 0.000009007 -0.000001226 -0.000009173 -0.000004141 0.000002225 -0.000011796 0.000006256 0.000004530 -0.000006036 -0.000006671 -0.000036688 0.000025533 -0.000015237 -0.000021236 -0.000008324 0.000007328 0.000003105 -0.000000207 0.000019754 -0.000004567 -0.000032752 -0.000004110 0.000026322 -0.000000846 -0.000030960 0.000014382 0.000045494 -0.000013470 -0.000021459 -0.000017337 0.000006046 0.000013405 -0.000043074 0.000040362 0.000014897 0.000055115 -0.000044710 -0.000009681 0.000005711 -0.000004284 -0.000008445 0.000012531 -0.000011402 -0.000001872 0.000002209 0.000001255 -0.000006501 -0.000003406 -0.000002434 0.000004200 0.000006539 -0.000002383 -0.000004176 0.000011280 0.000004614 -0.000009248 -0.000002645 0.000002733 -0.000010056 0.000002242 0.000011235 -0.000004261 -0.000007518 0.000001253 0.000000612 -0.000002590 -0.000003204 0.000002379 0.000008746 -0.000002556 -0.000002444 -0.000004382 0.000005686 -0.000004390 0.000000890 0.000008382 -0.000006123 0.000002421 0.000004253 0.000000128 0.000007022 -0.000008883 -0.000002440 0.000000371 -0.000004301 -0.000000022 -0.000000821 0.000006992 0.000007446 -0.000005029 -0.000000207 0.000004916 0.000000414 0.000005363 -0.000000793 -0.000001713 0.000004246 -0.000000926 0.000008173 -0.000002087 -0.000004454 -0.000004534 0.000005147 0.000003187 -0.000000377 -0.000005449 0.000003635 0.000003199 -0.000005485 0.000006278 0.000006016 -0.000011030 0.000004660 295.6616999999998 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000211348 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H25ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6616999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16386.inp" -scrdir="/scratch/" chk=000211348-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 000211348 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 35 14 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 3 2 2 2 2 0 0 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 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 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| 0.000202 0.000056 0.101690 0.024919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.594661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.3925251817 278 640 278 86 86 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 47 47 47 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 0 0 0 0 295.6616999999998 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.223078 0.000000 8.353563 4.334202 0.000000 6.947586 4.378630 1.424471 0.000000 5.190702 7.632859 5.176148 4.284314 0.000000 9.733986 1.489984 3.871456 4.262731 7.314546 0.000000 8.954590 2.523967 2.519442 2.992149 6.002021 1.545878 0.000000 9.097586 3.099114 1.495240 2.398677 6.231917 2.552971 1.537560 0.000000 10.425001 1.489377 5.537173 5.703788 9.115847 2.483407 3.804373 4.181597 0.000000 8.252659 1.490830 4.969503 4.614864 7.179477 2.474659 3.196071 4.036813 2.476483 0.000000 11.275128 2.529099 5.533637 5.948535 9.792510 3.175444 4.268597 4.148880 1.540716 3.817195 0.000000 7.481052 2.527330 5.457075 4.803505 7.356444 3.803489 4.288758 4.751610 3.188269 1.540554 4.323316 0.000000 9.036793 5.401305 1.488085 2.398038 6.002912 5.041638 3.847846 2.489888 6.406714 6.187368 6.077152 6.506215 0.000000 6.109027 5.269318 2.456507 1.387261 2.897074 5.055126 3.698220 3.527001 6.695867 5.197783 7.135730 5.389914 3.400003 0.000000 4.655670 5.853505 3.784780 2.464253 2.506425 5.915466 4.752239 4.712320 7.263812 5.448879 7.856544 5.317449 4.618676 1.454442 0.000000 4.128308 7.032296 4.938460 3.760099 1.389918 6.979520 5.783389 5.924094 8.477704 6.482721 9.171669 6.408689 5.763371 2.482201 1.450711 0.000000 6.847079 6.043309 2.880236 2.444692 2.461941 5.499565 4.013192 4.010411 7.488829 6.036420 7.923134 6.483125 3.778553 1.410898 2.455904 2.784082 0.000000 4.096550 5.709523 4.376208 2.951991 3.779852 6.127074 5.220822 5.084853 6.990824 5.189937 7.590008 4.663223 5.092079 2.547054 1.431328 2.479308 3.797446 0.000000 6.407242 7.160191 4.299459 3.728332 1.352557 6.627002 5.203792 5.388397 8.637546 6.939072 9.200291 7.337266 5.129881 2.445065 2.792400 2.326836 1.419868 4.220176 0.000000 2.788596 7.898280 6.231983 4.949993 2.407680 8.027689 6.967811 7.147439 9.291440 7.152236 10.073408 6.845839 7.010777 3.796745 2.487819 1.433999 4.217959 2.836956 3.627376 0.000000 2.794505 6.735474 5.774048 4.349644 4.248133 7.280528 6.487132 6.447433 7.947780 5.998702 8.645823 5.250629 6.448392 3.820983 2.469208 2.860005 4.923096 1.398379 5.035072 2.463870 0.000000 1.826683 7.752329 6.550290 5.157221 3.682074 8.137493 7.243002 7.342881 9.042075 6.926681 9.824639 6.331514 7.273435 4.282356 2.829219 2.441021 5.062440 2.426835 4.767203 1.389547 1.423230 0.000000 9.992466 2.164489 4.695172 5.010227 7.501793 1.118062 2.186889 3.505501 2.972599 2.640489 3.922907 4.154039 5.964167 5.579390 6.363909 7.265752 5.871934 6.655272 6.841701 8.271389 7.722474 8.452645 0.000000 10.731236 2.115370 4.187998 4.860141 8.164276 1.106435 2.173547 2.732581 2.525042 3.390941 2.732476 4.627297 5.131643 5.788132 6.772401 7.880431 6.164300 6.995619 7.368635 8.986273 8.201564 9.105240 1.780176 0.000000 9.515035 3.464622 2.884414 3.569533 6.016344 2.182872 1.106624 2.179073 4.632925 4.081947 5.052311 5.289918 4.160331 4.037008 5.208626 6.052393 3.959102 5.910166 5.056800 7.318164 7.176692 7.777740 2.433949 2.566692 0.000000 7.915333 2.736888 2.643505 2.571224 5.135488 2.183063 1.105868 2.166202 4.193279 2.877111 4.896291 3.822208 4.104797 2.994158 3.854277 4.831706 3.436454 4.334142 4.503245 5.953255 5.537878 6.225749 2.586148 3.087981 1.774762 0.000000 8.990632 2.635712 2.164610 2.647936 6.765040 2.646527 2.170430 1.117277 3.563942 3.656041 3.421433 4.115688 2.851993 3.940790 4.898892 6.239507 4.724022 4.950141 6.085949 7.330466 6.252311 7.313883 3.729832 2.813114 3.078730 2.627075 0.000000 10.158990 3.702171 2.099549 3.323421 7.043333 2.941649 2.184267 1.106509 4.519772 4.849981 4.191547 5.661678 2.602841 4.417205 5.696767 6.860716 4.687735 6.131743 6.070096 8.136167 7.508202 8.388200 3.857258 2.699827 2.437506 3.073197 1.795560 0.000000 11.139169 2.163771 6.239350 6.488378 9.656878 2.683942 4.196309 4.829502 1.119921 2.923298 2.189628 3.891403 7.187504 7.387999 7.991692 9.116935 8.045414 7.820266 9.138486 9.945297 8.760239 9.770287 2.781339 2.607881 4.830247 4.640981 4.402791 5.058035 0.000000 10.183816 2.106710 6.185497 6.138471 9.447907 3.400547 4.613009 4.948373 1.105300 2.529193 2.161002 2.744377 7.031824 7.092539 7.461945 8.676778 8.020185 6.989167 9.113550 9.342970 7.795516 8.939410 3.813176 3.602066 5.522849 4.802869 4.195495 5.409410 1.781217 0.000000 8.892925 2.162556 5.964041 5.669208 7.928379 2.943243 3.933480 4.952212 2.654319 1.119240 4.171160 2.189816 7.215374 6.164359 6.376129 7.291740 6.898309 6.140932 7.710686 7.893022 6.838215 7.677752 2.721465 3.762769 4.657234 3.684190 4.636165 5.663828 2.693443 2.607749 0.000000 7.643253 2.112091 4.519638 4.067801 6.186251 2.515695 2.764528 3.807960 3.393191 1.105312 4.629152 2.161945 5.870803 4.417171 4.666010 5.582368 5.144050 4.618606 5.949695 6.307634 5.464109 6.240139 2.545879 3.595083 3.534483 2.142540 3.691011 4.710645 3.760820 3.605640 1.779558 0.000000 6.709522 4.130036 2.108168 1.027493 4.888367 4.362652 3.373111 2.693349 5.355292 4.320120 5.576679 4.218154 2.792856 2.104413 2.667998 4.101695 3.373203 2.613429 4.547811 5.082385 3.967224 5.007290 5.193683 4.966875 4.171699 2.947065 2.495492 3.666437 6.253711 5.638934 5.425869 3.958892 0.000000 12.169128 3.477738 6.617659 7.035348 10.877903 4.146757 5.336247 5.234913 2.187060 4.620490 1.105994 5.025386 7.087157 8.229123 8.911747 10.230554 9.028823 8.575539 10.301574 11.090062 9.573704 10.781497 4.754333 3.629509 6.071914 5.965859 4.500417 5.199273 2.511366 2.493522 4.792527 5.527408 6.621972 0.000000 11.702803 2.842443 5.200015 5.863015 9.721513 2.941041 3.934393 3.758405 2.208431 4.288199 1.105311 5.037792 5.692704 7.056525 7.954164 9.240235 7.680249 7.874365 8.992182 10.262080 9.035488 10.152531 3.708510 2.165550 4.540557 4.762993 3.259387 3.541664 2.573486 3.100126 4.664316 4.915483 5.660708 1.783004 0.000000 10.770830 2.780299 5.157684 5.482146 9.502493 3.599970 4.377640 3.934625 2.182724 3.993148 1.104255 4.176718 5.532939 6.746149 7.412310 8.792525 7.654851 7.037078 8.961697 9.660117 8.084609 9.334020 4.515914 3.305734 5.274362 4.911265 3.004577 4.066091 3.107293 2.505840 4.571677 4.764601 4.981372 1.795287 1.787730 0.000000 6.899570 3.478085 6.175673 5.355674 7.277668 4.614100 5.013921 5.614400 4.145966 2.188407 5.378170 1.105791 7.288531 5.697633 5.377138 6.286324 6.768084 4.658945 7.436232 6.523175 4.982664 5.936349 4.775287 5.526753 5.935358 4.370544 5.077768 6.578928 4.696685 3.631609 2.507387 2.502858 4.807597 6.027851 6.092315 5.270869 0.000000 8.273701 2.825233 6.148518 5.604419 8.414869 4.271403 4.988527 5.313626 2.946304 2.206491 3.972204 1.105093 7.062470 6.331521 6.288909 7.432459 7.459877 5.530050 8.376535 7.833862 6.063171 7.221313 4.668626 4.906559 6.015204 4.701162 4.523690 6.112985 3.682286 2.171034 2.580626 3.099624 4.928039 4.476408 4.864616 3.810006 1.785543 0.000000 6.916733 2.787729 4.763968 3.985100 6.770736 3.967380 4.106882 4.269940 3.640244 2.182875 4.480616 1.104799 5.700231 4.639090 4.541503 5.747860 5.853258 3.786718 6.760615 6.220151 4.474717 5.670152 4.531331 4.765758 5.162037 3.592196 3.572907 5.244225 4.518413 3.332786 3.107179 2.500470 3.273922 5.287819 5.124001 4.089324 1.794626 1.786179 0.000000 9.099290 5.316940 2.182185 2.758750 6.675096 5.233432 4.273088 2.795037 6.166995 6.151317 5.692657 6.267979 1.116096 3.946683 4.955865 6.229101 4.613759 5.120541 5.953087 7.351974 6.421605 7.409975 6.256871 5.277327 4.799906 4.533532 2.707782 2.947133 7.055300 6.684185 7.211258 6.007006 2.735283 6.641012 5.432749 4.986716 7.108122 6.685854 5.400349 0.000000 10.089178 5.767190 2.119399 3.339863 6.746740 5.204529 4.084518 2.742611 6.654458 6.722672 6.173662 7.209982 1.103756 4.276667 5.591275 6.662381 4.396661 6.150370 5.730423 7.966660 7.519534 8.308058 6.099868 5.086267 4.192508 4.576086 3.258545 2.389985 7.338228 7.397935 7.681956 6.441854 3.803347 7.134932 5.609419 5.732806 8.050832 7.716557 6.496175 1.800982 0.000000 8.677798 6.297230 2.121599 2.613976 5.522257 5.945283 4.630859 3.431257 7.386141 6.927963 7.130803 7.155970 1.101999 3.241476 4.368783 5.359523 3.484352 4.959770 4.688314 6.589058 6.246749 6.937816 6.803910 6.128985 4.857565 4.704747 3.828264 3.626490 8.177526 7.960716 7.975729 6.501976 3.099045 8.148490 6.781938 6.552373 7.837242 7.783390 6.281144 1.802752 1.791324 0.000000 7.931060 6.007213 2.536461 2.687042 3.435204 5.248257 3.709745 3.625667 7.391583 6.232446 7.695526 6.861029 3.367915 2.166693 3.451073 3.875124 1.091667 4.701756 2.193174 5.308733 5.913471 6.137234 5.638202 5.755759 3.440529 3.421735 4.517433 4.081893 7.889369 8.051329 7.070765 5.396411 3.710158 8.794281 7.307565 7.489823 7.273683 7.782664 6.276901 4.359267 3.740320 3.174087 0.000000 4.932289 5.057278 4.024843 2.675489 4.700146 5.635129 4.865520 4.556257 6.234311 4.687495 6.721773 4.039109 4.652321 2.821637 2.207252 3.485656 4.213951 1.096831 4.922846 3.933142 2.137956 3.409732 6.292255 6.427743 5.697616 4.114201 4.217298 5.593125 7.146646 6.194131 5.709049 4.316189 1.989408 7.677151 7.063515 6.089485 4.226333 4.787653 3.035703 4.482404 5.718150 4.692186 4.948197 0.000000 7.268545 7.893288 4.947542 4.615543 2.077928 7.196293 5.761829 6.007583 9.357704 7.728037 9.902619 8.257335 5.714385 3.434282 3.889511 3.309437 2.176252 5.316620 1.097162 4.483593 6.095141 5.719753 7.323893 7.873988 5.414322 5.170730 6.821862 6.555185 9.778044 9.908466 8.435351 6.712478 5.508097 11.001846 9.601853 9.730792 8.363175 9.301302 7.737476 6.640910 6.153023 5.242628 2.518159 6.010606 0.000000 2.958172 8.832329 7.106624 5.893613 2.586861 8.881801 7.798792 8.054759 10.242990 8.042934 11.068119 7.799022 7.884818 4.650224 3.465462 2.169607 4.814933 3.929424 3.932940 1.092706 3.466017 2.182472 9.042808 9.851428 8.046458 6.779854 8.313623 9.013260 10.843399 10.310901 8.716328 7.147193 6.111122 12.090339 11.227951 10.693608 7.409478 8.805284 7.235772 8.299738 8.795680 7.398985 5.879136 5.025770 4.583885 0.000000 2.910768 6.955028 6.427439 5.024044 5.340770 7.695896 7.066571 6.973560 8.028448 6.178872 8.708999 5.185291 7.026174 4.718296 3.464527 3.953212 5.913548 2.175204 6.111047 3.445223 1.093387 2.188126 8.174005 8.594811 7.857886 6.161959 6.614154 8.035028 8.884219 7.734222 6.986517 5.816293 4.452085 9.560055 9.214646 8.090951 4.862357 5.848665 4.419016 6.839040 8.112868 6.893243 6.860720 2.468800 7.178650 4.362024 0.000000 C17H25ClN4 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 0 0 0 0 295.6616999999998 AuxInfo=1/0/N:11,12,13,9,10,7,21,18,17,19,8,6,20,22,15,14,16,1,5,4,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:47ClNNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s3s7;s2;s2;s9;s10;s3;s4;s14;s5s15;s14;s15;s5s17;s16;s18;s1s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483277 0.1272112 0.1042459 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= 17391 NPrTT= 86441 LenC2= 14889 LenP2D= 45877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1340.14286892451 -1340.23738952633 -0.094520601820 -1340.45107603634 -0.213686510013 -1337.77810613376 2.672969902576 -1340.18746055528 -2.409354421518 -1340.51781931258 -0.330358757301 -1340.54297857967 -0.025159267087 -1340.54495030021 -0.001971720544 -1340.54529269012 -0.000342389910 -1340.54529635064 -0.000003660519 -1340.54518690620 0.000109444445 -1340.54518709079 -0.000000184589 -1340.54518751872 -0.000000427936 -1340.54518783313 -0.000000314408 -1340.54518791614 -0.000000083015 -1340.54518792162 -0.000000005471 -1340.54518792197 -0.000000000350 -1340.54518792197 -0.000000000008 -1340.54518792201 -0.000000000034 -1340.54518792 19 1.334720417425e+03 -6.931563297670e+03 2.359905167142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874831. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.18D+02 1.36D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.68D+02 2.18D+00. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.18D-01 1.08D-01. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.53D-04 3.90D-03. 77 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 9.46D-08 2.56D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.38D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.37D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 649 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.707 -43.373 240.907 -23.292 -29.547 169.759 480.551 -87.183 450.834 -69.186 -101.883 318.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5443.500S 2017-11-19T20:42:25.000+01:00 -100.69775 -14.05130 -14.04263 -13.99000 -13.98007 -9.96565 -9.96558 -9.94281 -9.92899 -9.92836 -9.92801 -9.92683 -9.92497 -9.92364 -9.92268 -9.92163 -9.92142 -9.91140 -9.89792 -9.89690 -9.88899 -9.88765 -9.17677 -7.00249 -6.98886 -6.98847 -0.93031 -0.85565 -0.83747 -0.80179 -0.79528 -0.75091 -0.71380 -0.70168 -0.69037 -0.68161 -0.66784 -0.66087 -0.62645 -0.59540 -0.58566 -0.56335 -0.56190 -0.55058 -0.54193 -0.50731 -0.49992 -0.47576 -0.46150 -0.44670 -0.44264 -0.43204 -0.42542 -0.41886 -0.40319 -0.40265 -0.39700 -0.39520 -0.38944 -0.38121 -0.37771 -0.37177 -0.37036 -0.36598 -0.36042 -0.34482 -0.33497 -0.33051 -0.33007 -0.32855 -0.31933 -0.31438 -0.31122 -0.31086 -0.30862 -0.30051 -0.28944 -0.28785 -0.27682 -0.26404 -0.23318 -0.21950 -0.20200 -0.19449 -0.18313 -0.16446 -0.07482 -0.04757 -0.01168 -0.01123 0.03170 0.04240 0.05580 0.07380 0.08124 0.08282 0.08948 0.10167 0.10506 0.10731 0.10993 0.11462 0.11796 0.12495 0.12924 0.13119 0.13783 0.13925 0.14795 0.15089 0.15547 0.15867 0.16101 0.16302 0.16456 0.16851 0.17078 0.17613 0.17892 0.18119 0.18567 0.18977 0.19301 0.19597 0.20440 0.21099 0.21594 0.22395 0.23012 0.23053 0.24210 0.24379 0.24601 0.25229 0.25636 0.26426 0.26785 0.27412 0.27844 0.28737 0.29630 0.29795 0.30081 0.31004 0.31361 0.32491 0.33009 0.33077 0.33820 0.34189 0.34544 0.35452 0.35633 0.35888 0.36880 0.36998 0.37272 0.37974 0.38287 0.39197 0.39684 0.39893 0.40554 0.41316 0.41867 0.42068 0.42651 0.43990 0.44205 0.45050 0.45307 0.45765 0.45848 0.47277 0.48220 0.49630 0.50163 0.51663 0.52397 0.53012 0.53617 0.55126 0.56546 0.57573 0.59027 0.61530 0.62354 0.63047 0.65054 0.65747 0.66605 0.67268 0.69343 0.70460 0.71743 0.74282 0.75463 0.76875 0.77506 0.78222 0.80348 0.81481 0.83086 0.85843 0.86060 0.86421 0.87657 0.89972 0.91209 0.91948 0.92954 0.94555 0.95319 0.95714 0.96237 0.98413 0.98668 0.99373 1.00412 1.01894 1.03296 1.04017 1.05246 1.06210 1.07075 1.07614 1.08916 1.09567 1.11036 1.11245 1.13112 1.13621 1.14809 1.16339 1.17638 1.18711 1.20313 1.21636 1.23007 1.24556 1.25772 1.28586 1.32735 1.35120 1.36676 1.39546 1.40886 1.44798 1.50171 1.51279 1.52856 1.54371 5.88009 5.91404 5.91585 8.81182 22.26248 22.47427 22.49034 22.52280 22.54191 22.55240 22.56440 22.57553 22.60939 22.61649 22.63695 22.64634 22.67746 22.68361 22.70350 22.73139 22.78065 31.50106 31.53113 31.54078 31.56671 217.71313 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 44 45 46 47 Cl N N N N C C 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 H H H -0.062904 -0.116266 -0.058094 -0.447563 -0.052057 -0.366055 -0.384104 -0.362250 -0.317314 -0.324178 -0.674788 -0.666609 -0.616085 0.388355 0.275706 -0.035827 -0.331035 -0.329772 -0.367206 -0.294492 -0.273596 -0.092349 0.205354 0.192302 0.212420 0.223093 0.220110 0.204453 0.189031 0.204428 0.191027 0.213956 0.276134 0.211201 0.205667 0.220805 0.214251 0.209109 0.207990 0.196044 0.230721 0.247579 0.262560 0.196414 0.233063 0.285929 0.254840 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 20 21 22 Cl N N N N C C C C C C C C C C C C C C C C C -0.062904 -0.116266 -0.058094 -0.171429 -0.052057 0.031601 0.051409 0.062312 0.076145 0.080805 -0.037115 -0.035259 0.058259 0.388355 0.275706 -0.035827 -0.068475 -0.133358 -0.134142 -0.008563 -0.018755 -0.092349 0.00000 -2.86978541e+00 -5.33272528e-02 8.55369971e-01 2.85706896e+02 -4.33729098e+01 2.40906858e+02 -2.32915833e+01 -2.95465493e+01 1.69758706e+02 -12.9484 -6.9631 -5.9775 -0.0008 -0.0003 0.0012 9.1289 13.4563 17.8157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7664 12.6282 17.3780 27.8398 46.1044 66.9613 80.1491 84.7480 97.1767 122.8803 131.8241 152.9337 177.7018 188.5493 204.1373 224.8917 234.3587 239.1965 263.8555 283.5236 284.3795 302.7785 323.2810 344.2828 363.9657 374.2968 420.9245 427.0616 435.5819 460.0494 470.7584 479.1242 503.1017 519.5413 556.2062 577.9864 611.4145 640.7086 647.7633 696.8144 753.2756 758.4439 781.0856 793.5846 798.9039 807.2325 816.6906 842.5603 859.8296 865.6007 889.7561 897.6479 918.6370 931.6705 941.1143 964.4037 998.6094 1022.2300 1031.9808 1058.4400 1065.6892 1068.3476 1072.6060 1082.6403 1084.9563 1091.9694 1109.6407 1113.3858 1132.5058 1162.1506 1184.4826 1198.7909 1203.9711 1212.7584 1228.2034 1244.4357 1260.6010 1281.9480 1284.4010 1295.2209 1310.6222 1314.8996 1323.5559 1355.7507 1358.2055 1362.2829 1365.6209 1377.6858 1385.8570 1386.5731 1387.5229 1410.2879 1423.3048 1439.5060 1455.4909 1459.8163 1461.0332 1461.2219 1465.2216 1471.5877 1473.2602 1477.3940 1480.0762 1486.1461 1487.2163 1491.3241 1531.0026 1562.1698 1581.9021 1610.0912 2855.4076 2863.7593 2877.7105 2891.2645 2900.2828 2981.0726 2981.9011 2999.4136 3021.0554 3024.8975 3032.1356 3036.2015 3046.3334 3062.3048 3074.9650 3078.2787 3082.0693 3087.7488 3105.4007 3117.1580 3119.7934 3173.2093 3182.8649 3186.8819 3428.2674 3.9060 4.1514 5.1849 3.7099 3.3678 3.2574 2.1585 2.2953 4.0172 4.5101 2.0432 2.8322 1.4098 1.2592 3.8174 1.3605 3.9158 4.1154 5.0649 1.9369 2.4794 2.5225 2.3713 3.2394 2.2224 2.5284 3.4177 2.7494 2.0984 2.5031 3.4580 3.7308 3.2736 6.2164 3.7396 7.3594 6.1269 3.4978 6.7982 2.2713 5.1471 1.8815 1.2588 1.1336 1.3244 2.6188 4.3939 4.0563 1.3015 3.2532 3.4409 1.5005 1.9919 1.3464 1.8913 1.3885 2.6392 2.1855 2.3897 1.8650 2.1664 2.0759 1.8508 2.3680 1.9028 2.5137 1.7230 2.0010 1.7542 1.5073 2.5490 2.2204 2.1463 2.6858 1.4168 1.4513 1.3770 1.1613 1.2046 1.2014 2.6974 1.3016 2.0198 2.1282 1.6035 1.3924 1.4033 1.3825 1.4475 1.3182 2.3124 2.3799 1.3243 2.4997 1.1218 1.0557 1.0707 1.1716 1.1729 1.0760 1.1142 1.0761 1.0943 1.2446 1.1578 1.1149 4.7681 3.0900 7.1471 6.6093 1.0722 1.0720 1.0709 1.0648 1.0557 1.0354 1.0357 1.0605 1.0885 1.0906 1.0872 1.0878 1.0786 1.1011 1.0983 1.0984 1.1000 1.1004 1.1017 1.0885 1.0903 1.0950 1.0932 1.0932 1.0751 0.0001 0.0004 0.0009 0.0017 0.0042 0.0086 0.0082 0.0097 0.0224 0.0401 0.0209 0.0390 0.0262 0.0264 0.0937 0.0405 0.1267 0.1387 0.2078 0.0917 0.1181 0.1362 0.1460 0.2262 0.1735 0.2087 0.3568 0.2954 0.2346 0.3121 0.4515 0.5046 0.4882 0.9886 0.6816 1.4485 1.3495 0.8460 1.6806 0.6498 1.7208 0.6377 0.4525 0.4206 0.4980 1.0054 1.7267 1.6966 0.5669 1.4362 1.6050 0.7124 0.9904 0.6886 0.9870 0.7609 1.5507 1.3456 1.4994 1.2310 1.4496 1.3960 1.2546 1.6353 1.3197 1.7660 1.2500 1.4615 1.3256 1.1994 2.1071 1.8800 1.8330 2.3274 1.2592 1.3242 1.2893 1.1244 1.1709 1.1875 2.7299 1.3259 2.0847 2.3047 1.7429 1.5225 1.5419 1.5461 1.6380 1.4932 2.6230 2.7889 1.5807 3.0519 1.4002 1.3255 1.3466 1.4739 1.4836 1.3728 1.4249 1.3838 1.4124 1.6196 1.5088 1.4609 6.5848 4.4429 10.5376 10.0950 5.1507 5.1796 5.2252 5.2444 5.2322 5.4213 5.4257 5.6213 5.8531 5.8795 5.8894 5.9081 5.8973 6.0839 6.1185 6.1326 6.1565 6.1812 6.2597 6.2313 6.2526 6.4963 6.5253 6.5416 7.4445 0.1138 0.1740 0.7314 0.1460 0.8343 0.1571 0.1284 0.2546 0.5763 0.2137 0.6620 2.3735 2.3110 0.1324 0.4871 0.1050 1.0018 0.5632 0.0821 4.0379 2.1671 0.7120 10.5872 3.3414 14.1301 18.6836 4.8482 6.0624 61.4844 3.0582 27.5050 15.2814 14.9976 2.6429 2.7552 14.9110 0.0515 6.0671 3.5871 9.9054 0.8557 23.5331 5.2021 4.9043 7.5587 27.6589 6.1797 58.9961 29.9495 29.5506 14.1494 31.2760 0.6744 0.5028 2.8663 0.0717 31.7877 19.8171 1.8144 2.1729 45.3100 11.0817 20.2993 5.4484 18.5258 4.7038 14.2305 13.5866 6.6634 5.7737 19.6006 31.0555 16.2823 1.5325 8.2423 1.2482 12.6837 1.4985 4.6345 33.5502 12.6194 3.2983 26.2104 44.2161 5.0615 5.7053 3.3205 4.4700 42.7145 2.2576 76.7033 19.3495 12.2683 35.7906 3.0929 8.8555 6.2253 10.6718 8.9654 1.2750 12.0254 2.3908 13.3255 8.7432 28.1962 13.5495 31.3231 88.1327 337.6552 71.8921 47.7791 59.7353 217.3938 12.1173 125.7027 27.2833 24.6757 21.1229 35.7951 2.3699 10.6890 15.8324 26.4051 57.5424 44.8296 63.7333 76.3409 44.8001 29.5250 20.3953 31.5630 4.7554 0.8074 4.5887 51.9376 17 7 7 7 7 6 6 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 1 1 1 -0.07 -0.05 0.04 0.07 0.01 0.00 -0.02 0.04 -0.02 -0.03 0.02 -0.03 -0.01 -0.03 0.00 -0.04 0.02 0.04 -0.07 0.07 0.00 -0.03 0.06 0.01 0.13 -0.06 0.06 0.08 0.08 -0.09 0.17 -0.14 0.13 0.19 0.09 -0.15 0.02 0.06 -0.03 -0.03 0.01 -0.02 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.04 0.02 -0.07 -0.02 0.01 -0.06 -0.03 0.02 -0.10 0.05 0.04 -0.05 -0.03 0.11 -0.14 0.07 0.01 -0.06 0.12 -0.05 -0.01 0.05 0.00 -0.03 0.06 0.04 0.07 -0.06 0.09 0.20 -0.06 0.00 0.06 0.07 -0.07 0.02 0.13 -0.12 -0.05 0.02 -0.03 0.21 -0.19 0.18 0.10 -0.14 0.19 0.23 -0.14 0.09 0.19 0.14 -0.21 0.26 0.05 -0.11 0.22 0.11 -0.18 0.02 0.07 -0.02 0.03 0.07 -0.02 0.03 0.04 -0.05 0.01 0.01 -0.03 -0.07 0.01 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