Gaussian 09 GINC-KIMIK2109 CBGUSER 000005983 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22791.inp" -scrdir="/scratch/" chk=000005983.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 20 20 20 17 19 19 7 10 13 7 11 15 19 20 38 7 8 9 12 21 10 22 23 11 14 24 25 16 26 27 28 29 30 31 17 32 33 34 35 18 36 18 37 39 40 41 1.362 1.4081 1.2276 1.4839 1.4619 1.4558 1.4726 1.3833 1.4398 1.3796 1.4444 1.0154 1.5778 1.5316 1.5051 1.5321 1.0997 1.5171 1.0952 1.098 1.4002 1.3876 1.0945 1.0974 1.3875 1.096 1.0963 1.0956 1.0957 1.0942 1.0959 1.3938 1.0852 1.095 1.0948 1.0947 1.3985 1.0854 1.4011 1.0873 1.0926 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 10 7 7 11 19 19 20 7 7 7 8 8 9 3 3 3 4 4 6 6 6 6 10 10 22 6 6 11 3 3 3 8 8 24 4 4 9 6 6 6 26 26 27 3 3 3 29 29 30 9 9 17 4 4 4 33 33 34 11 11 18 1 1 14 16 16 17 1 1 2 5 5 5 39 39 40 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 11 15 15 20 38 38 8 9 12 9 12 12 4 6 21 6 21 21 10 22 23 22 23 23 11 14 14 8 24 25 24 25 25 9 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 2 5 5 39 40 41 40 41 41 114.9125 106.7312 113.0677 112.0094 108.7604 123.4398 124.9631 123.5646 118.2197 118.2157 105.2391 101.8872 111.807 113.9393 112.1063 111.2603 122.6213 102.975 108.7622 105.0776 107.9651 108.6651 103.6045 113.0384 111.6828 111.5315 109.6153 107.3764 109.4952 128.6043 121.8954 102.1698 112.0744 111.8903 111.3802 110.4019 108.8306 111.8953 128.4648 119.6361 111.1662 111.5077 111.1513 107.3913 107.7304 107.7044 110.3293 110.8277 112.3895 106.5559 108.1243 108.3986 118.2986 120.8197 120.8815 111.2238 110.6627 110.7651 107.0044 108.7587 108.2983 119.1053 121.4268 119.4678 119.8754 119.7476 120.3768 120.6871 119.3098 120.003 123.6688 110.7318 125.5993 108.1795 108.1753 111.4212 109.308 109.8537 109.8518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 7 11 11 11 20 20 38 38 19 19 19 38 38 38 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 7 8 8 8 9 9 9 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 4 4 9 9 9 9 32 32 11 11 36 36 1 1 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 2 5 4 6 21 4 6 21 8 24 25 8 24 25 29 30 31 29 30 31 3 6 21 3 6 21 9 16 9 16 33 34 35 33 34 35 1 2 1 2 39 40 41 39 40 41 3 4 21 3 4 21 3 4 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 16 4 16 17 32 17 32 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 37 90.172 -89.9992 -0.1231 -179.9961 148.7664 31.0942 -84.0641 -87.6363 154.6915 39.5332 -44.773 -164.1065 73.3247 -169.0234 71.6432 -50.9256 -179.6609 62.5598 -58.9027 -59.0211 -176.8004 61.7371 -99.9661 16.6822 132.5175 61.7582 178.4065 -65.7582 -10.8308 169.8929 -172.2098 8.5139 150.4161 31.6164 -88.5063 -50.8267 -169.6264 70.2509 -179.999 0.1309 -0.061 -179.9311 -121.0558 120.6432 -0.2038 59.0062 -59.2948 179.8582 -5.565 -134.9852 109.6632 113.5865 -15.8338 -131.1854 -127.51 103.0697 -12.2819 -20.3804 -141.2611 97.5188 -131.1453 107.974 -13.2461 101.3703 -19.5103 -140.7305 10.1448 -170.6773 122.9341 -57.8879 -109.1463 70.0316 -177.9528 -58.1452 62.0495 64.1368 -176.0557 -55.8609 -64.7652 55.0423 175.2371 39.3093 159.1302 -79.8433 161.2022 -78.9769 42.0496 -80.0182 39.8027 160.8292 -0.2551 179.093 -179.4985 -0.1504 -179.1921 0.6573 -0.1048 179.7446 179.5407 -0.5712 0.3132 -179.7986 -179.9799 0.1924 0.1707 -179.657 -0.2277 179.9076 179.882 0.0172 -179.8563 0.0075 -0.0284 179.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11616 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.81D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00175 0.00237 0.00369 0.00658 0.01005 0.01105 0.01244 0.01391 0.01533 0.01587 0.01725 0.01917 0.01976 0.02096 0.02126 0.02152 0.02178 0.02219 0.02364 0.02487 0.02824 0.03614 0.04296 0.04863 0.05222 0.05417 0.05494 0.05548 0.05593 0.06101 0.06449 0.06757 0.06945 0.07094 0.07311 0.07363 0.07454 0.07606 0.07757 0.07857 0.08271 0.08660 0.09946 0.10976 0.15225 0.15511 0.15693 0.15947 0.15983 0.15989 0.16000 0.16004 0.16011 0.16013 0.16017 0.16047 0.16064 0.16134 0.16194 0.16263 0.16462 0.17050 0.18207 0.20559 0.21987 0.22319 0.22996 0.23674 0.24007 0.24547 0.24998 0.25514 0.26415 0.27216 0.29085 0.29545 0.30917 0.31846 0.33363 0.33818 0.33918 0.34054 0.34106 0.34151 0.34162 0.34170 0.34232 0.34236 0.34256 0.34282 0.34297 0.34378 0.34442 0.34505 0.34545 0.34582 0.35000 0.35199 0.35415 0.35924 0.36326 0.37238 0.39138 0.39510 0.39804 0.42895 0.44500 0.45077 0.45420 0.46212 0.46804 0.47560 0.48649 0.50341 0.55139 0.89346 RFO step: Lambda=-1.08041322D-07. 1 2 3 0.00186047 0.00000366 0.00000000 0.00000199 0.00000077 0.00000077 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 A79 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 2.70984 2.68644 2.37167 2.80392 2.80799 2.77932 2.80565 2.63892 2.74591 2.60299 2.76570 1.92753 2.98474 2.96876 2.88256 2.91815 2.11228 2.90734 2.08546 2.08525 2.69786 2.64393 2.09002 2.11489 2.67638 2.08863 2.08780 2.09058 2.08830 2.08577 2.11507 2.68127 2.06471 2.08573 2.09490 2.09682 2.67585 2.06831 2.66204 2.06856 2.09021 2.09001 2.08181 2.11117 1.90808 2.03696 2.00620 1.94737 2.12717 2.20603 2.13098 2.04435 2.10783 1.79202 1.80930 1.96000 1.94789 1.94813 1.99193 2.00917 1.86427 1.91364 1.82554 1.88996 1.96134 1.81593 1.95161 1.91317 1.97042 1.92065 1.89118 1.90676 2.25696 2.11790 1.80796 1.93127 1.95041 1.96470 1.93440 1.87631 1.92733 2.25725 2.09846 1.93191 1.93763 1.93933 1.88232 1.88219 1.88835 1.91135 1.92969 1.97766 1.87566 1.88049 1.88561 2.05894 2.12208 2.10171 1.92426 1.92358 1.96052 1.87605 1.89195 1.88498 2.06707 2.12657 2.08953 2.14555 2.01653 2.11907 2.10473 2.10454 2.07392 2.20023 1.87420 2.20874 1.94411 1.94417 1.88255 1.90041 1.89670 1.89469 0.73065 -2.47872 -0.02078 3.12655 2.21195 0.19398 -1.93559 -1.75705 2.50816 0.37860 -0.52998 -2.63954 1.55333 -2.86010 1.31353 -0.77680 3.01462 0.95106 -1.16865 -0.99986 -3.06341 1.10006 -2.09547 -0.05542 2.03940 0.97310 3.01315 -1.17521 -0.02271 3.13752 -3.08726 0.07297 2.84803 0.77976 -1.32302 -0.37795 -2.44622 1.73419 3.13411 -0.00171 -0.01610 3.13127 -2.08746 2.07011 -0.00746 1.06305 -1.06256 -3.14013 0.21261 -1.92496 2.31186 2.24246 0.10489 -1.94148 -1.88226 2.26336 0.21699 -0.52436 -2.65630 1.52923 -2.45222 1.69902 -0.39864 1.57872 -0.55323 -2.65088 -0.12282 3.07937 1.79402 -1.28698 -2.26026 0.94194 -3.12848 -1.03859 1.06385 1.15305 -3.04024 -0.93781 -1.07574 1.01415 3.11659 0.65012 2.73694 -1.44413 2.76959 -1.42678 0.67533 -1.39829 0.68853 2.79065 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0.00007 0.00004 0.00018 0.00015 0.00045 0.00043 0.00034 0.00031 0.00011 0.00019 0.00014 0.00022 0.00003 0.00005 0.00005 0.00007 -0.00025 -0.00027 -0.00029 -0.00031 0.00005 -0.00006 0.00005 0.00027 0.00000 0.00012 -0.00013 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00018 -0.00008 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00023 -0.00016 -0.00017 0.00008 0.00002 -0.00011 0.00002 0.00000 -0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00005 0.00001 -0.00010 -0.00003 -0.00006 0.00001 0.00018 0.00000 0.00002 0.00003 -0.00006 0.00004 -0.00002 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 -0.00011 -0.00006 0.00011 0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00003 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0.00014 -0.00005 -0.00006 0.00003 -0.00017 -0.00008 -0.00020 -0.00025 -0.00001 -0.00005 0.00007 0.00008 -0.00002 -0.00001 0.00011 0.00009 0.00015 0.00013 -0.00017 -0.00036 0.00012 0.00040 0.00035 0.00027 -0.00031 -0.00002 -0.00005 0.00007 0.00000 -0.00001 -0.00014 -0.00007 0.00006 0.00012 0.00006 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00003 -0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00072 -0.00048 -0.00055 -0.00046 0.00003 0.00000 0.00008 -0.00005 0.00000 0.00004 0.00021 -0.00001 -0.00007 0.00021 -0.00006 -0.00024 -0.00002 0.00008 -0.00022 0.00014 0.00013 -0.00010 -0.00003 -0.00007 0.00018 -0.00008 0.00011 -0.00009 -0.00001 -0.00005 0.00006 0.00001 -0.00019 -0.00004 0.00003 0.00006 0.00012 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00010 0.00008 0.00007 0.00009 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00039 -0.00032 -0.00007 0.00007 0.00001 -0.00009 0.00011 0.00008 -0.00019 -0.00007 0.00005 -0.00001 -0.00002 0.00005 0.00001 -0.00372 -0.00375 0.00051 0.00082 0.00175 0.00153 0.00173 0.00007 -0.00014 0.00005 -0.00113 -0.00108 -0.00107 0.00057 0.00062 0.00062 0.00210 0.00208 0.00205 0.00031 0.00029 0.00027 0.00069 0.00087 0.00090 0.00228 0.00246 0.00249 -0.00026 -0.00047 -0.00193 -0.00214 -0.00058 -0.00064 -0.00065 0.00125 0.00119 0.00119 0.00046 0.00076 -0.00038 -0.00008 -0.00136 -0.00132 -0.00134 -0.00049 -0.00045 -0.00047 -0.00132 -0.00141 -0.00159 -0.00101 -0.00110 -0.00128 -0.00134 -0.00143 -0.00161 0.00062 0.00078 0.00081 0.00044 0.00060 0.00063 0.00064 0.00079 0.00083 0.00101 0.00106 0.00133 0.00139 0.00123 0.00128 0.00079 0.00075 0.00074 0.00060 0.00057 0.00056 0.00056 0.00053 0.00052 0.00030 0.00010 0.00032 0.00015 -0.00006 0.00016 0.00006 -0.00015 0.00007 -0.00051 -0.00033 -0.00057 -0.00038 0.00026 0.00003 0.00032 0.00010 0.00039 0.00045 0.00016 0.00023 -0.00010 -0.00006 0.00013 0.00016 0.00009 0.00012 0.00003 0.00006 -0.00014 -0.00017 -0.00015 -0.00018 2.70967 2.68608 2.37179 2.80432 2.80834 2.77959 2.80534 2.63890 2.74586 2.60306 2.76570 1.92752 2.98461 2.96869 2.88263 2.91827 2.11234 2.90732 2.08548 2.08523 2.69784 2.64394 2.08998 2.11484 2.67636 2.08862 2.08780 2.09059 2.08826 2.08576 2.11506 2.68133 2.06468 2.08573 2.09493 2.09681 2.67580 2.06831 2.66209 2.06856 2.09019 2.09003 2.08181 2.11188 1.90759 2.03640 2.00573 1.94739 2.12717 2.20612 2.13093 2.04435 2.10787 1.79223 1.80930 1.95993 1.94810 1.94807 1.99169 2.00915 1.86435 1.91342 1.82568 1.89009 1.96125 1.81590 1.95153 1.91335 1.97034 1.92075 1.89109 1.90675 2.25690 2.11796 1.80797 1.93107 1.95037 1.96473 1.93445 1.87644 1.92733 2.25727 2.09843 1.93188 1.93760 1.93931 1.88232 1.88225 1.88836 1.91127 1.92966 1.97755 1.87573 1.88056 1.88571 2.05891 2.12207 2.10175 1.92428 1.92358 1.96049 1.87609 1.89191 1.88499 2.06706 2.12657 2.08955 2.14593 2.01621 2.11900 2.10481 2.10455 2.07383 2.20034 1.87428 2.20855 1.94404 1.94422 1.88254 1.90039 1.89675 1.89469 0.72693 -2.48247 -0.02026 3.12737 2.21370 0.19552 -1.93386 -1.75698 2.50802 0.37864 -0.53110 -2.64061 1.55225 -2.85953 1.31414 -0.77618 3.01672 0.95314 -1.16659 -0.99955 -3.06312 1.10033 -2.09478 -0.05455 2.04030 0.97538 3.01561 -1.17272 -0.02297 3.13705 -3.08920 0.07083 2.84745 0.77912 -1.32366 -0.37670 -2.44503 1.73538 3.13457 -0.00095 -0.01648 3.13119 -2.08882 2.06880 -0.00881 1.06257 -1.06300 -3.14061 0.21129 -1.92636 2.31027 2.24145 0.10379 -1.94276 -1.88360 2.26193 0.21537 -0.52374 -2.65553 1.53004 -2.45178 1.69962 -0.39800 1.57935 -0.55243 -2.65005 -0.12181 3.08043 1.79535 -1.28559 -2.25903 0.94322 -3.12770 -1.03784 1.06459 1.15365 -3.03967 -0.93725 -1.07518 1.01468 3.11711 0.65042 2.73704 -1.44381 2.76974 -1.42683 0.67550 -1.39823 0.68838 2.79072 0.09487 -3.06323 -3.10167 0.02342 3.05983 -0.04945 -0.01470 -3.12398 3.10465 -0.04171 -0.01695 3.11987 3.07019 0.00031 -0.10332 3.10997 0.00284 -3.13634 -3.13409 0.00992 -3.06932 0.06990 0.00560 -3.13836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.009417 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.733785e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 20 20 20 17 19 19 7 10 13 7 11 15 19 20 38 7 8 9 12 21 10 22 23 11 14 24 25 16 26 27 28 29 30 31 17 32 33 34 35 18 36 18 37 39 40 41 1.434 1.4216 1.255 1.4838 1.4859 1.4708 1.4847 1.3965 1.4531 1.3774 1.4635 1.02 1.5795 1.571 1.5254 1.5442 1.1178 1.5385 1.1036 1.1035 1.4276 1.3991 1.106 1.1192 1.4163 1.1053 1.1048 1.1063 1.1051 1.1037 1.1192 1.4189 1.0926 1.1037 1.1086 1.1096 1.416 1.0945 1.4087 1.0946 1.1061 1.106 1.1016 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 17 7 7 10 7 7 11 19 19 20 7 7 7 8 8 9 3 3 3 4 4 6 6 6 6 10 10 22 6 6 11 3 3 3 8 8 24 4 4 9 6 6 6 26 26 27 3 3 3 29 29 30 9 9 17 4 4 4 33 33 34 11 11 18 1 1 14 16 16 17 1 1 2 5 5 5 39 39 40 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 11 15 15 20 38 38 8 9 12 9 12 12 4 6 21 6 21 21 10 22 23 22 23 23 11 14 14 8 24 25 24 25 25 9 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 2 5 5 39 40 41 40 41 41 120.9609 109.3247 116.7091 114.9466 111.5758 121.8778 126.3964 122.0961 117.1324 120.7697 102.6752 103.6655 112.2997 111.6058 111.6198 114.129 115.117 106.815 109.6437 104.5959 108.2867 112.3768 104.045 111.819 109.6165 112.8965 110.045 108.3564 109.2493 129.3141 121.3466 103.5884 110.6534 111.7504 112.5689 110.8328 107.5047 110.4281 129.3309 120.2327 110.6902 111.0178 111.1154 107.8488 107.8416 108.1942 109.5125 110.5632 113.3113 107.4673 107.7443 108.0378 117.9683 121.5861 120.4192 110.2519 110.2128 112.3298 107.4899 108.401 108.0012 118.4345 121.8435 119.7214 122.9307 115.5387 121.4137 120.5923 120.581 118.8266 126.0639 107.3836 126.5516 111.3893 111.393 107.8621 108.8854 108.6729 108.5575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 7 11 11 11 20 20 38 38 19 19 19 38 38 38 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 7 8 8 8 9 9 9 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 4 4 9 9 9 9 32 32 11 11 36 36 1 1 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 19 19 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 2 5 4 6 21 4 6 21 8 24 25 8 24 25 29 30 31 29 30 31 3 6 21 3 6 21 9 16 9 16 33 34 35 33 34 35 1 2 1 2 39 40 41 39 40 41 3 4 21 3 4 21 3 4 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 16 4 16 17 32 17 32 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 41.8633 -142.0204 -1.1904 179.1383 126.7355 11.1143 -110.901 -100.6715 143.7072 21.692 -30.3654 -151.2343 88.9991 -163.8716 75.2595 -44.5071 172.725 54.492 -66.9584 -57.2877 -175.5207 63.0288 -120.0618 -3.1754 116.849 55.7546 172.641 -67.3346 -1.3012 179.7667 -176.8872 4.1807 163.1799 44.6768 -75.8034 -21.6548 -140.158 99.3618 179.5713 -0.0979 -0.9224 179.4083 -119.6029 118.6087 -0.4276 60.9085 -60.88 -179.9162 12.1817 -110.2918 132.4599 128.4832 6.0097 -111.2386 -107.8458 129.6807 12.4325 -30.0434 -152.1949 87.6182 -140.5018 97.3467 -22.8401 90.4539 -31.6976 -151.8844 -7.0371 176.435 102.7895 -73.7384 -129.5031 53.969 -179.2489 -59.5066 60.954 66.0647 -174.193 -53.7324 -61.6355 58.1067 178.5673 37.2492 156.8152 -82.7427 158.6857 -81.7483 38.6937 -80.1159 39.4501 159.8922 5.4649 -175.4912 -177.6802 1.3637 175.3005 -2.835 -0.8608 -178.9963 177.861 -2.4159 -0.9806 178.7425 175.9145 0.021 -5.9273 178.1792 0.1573 -179.7063 -179.5718 0.5646 -175.851 4.0149 0.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325165 0.000000 6.724332 6.536444 0.000000 5.520991 5.952096 2.593561 0.000000 2.293810 2.319953 8.435389 7.583195 0.000000 4.987132 5.473723 2.396457 2.422184 6.897251 0.000000 6.007427 6.311322 1.483914 1.472597 7.973838 1.577848 0.000000 5.496438 5.465987 2.318176 3.572473 7.035697 1.531626 2.471016 0.000000 3.636837 4.280182 3.301194 2.306239 5.661794 1.505148 2.394466 2.546018 0.000000 6.842567 6.624895 1.461894 3.708153 8.391824 2.395981 2.363928 1.517135 3.603105 0.000000 4.150391 4.716942 3.350919 1.383279 6.231742 2.373364 2.322123 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0.87222 0.87797 -0.01530 -0.02610 -0.02809 1.17440 0.81395 0.73208 0.61675 0.92657 0.80065 0.83863 0.14330 0.06926 0.12100 1.17424 0.81409 0.72499 0.64629 0.89368 0.88374 0.91274 0.13403 0.14075 0.18570 1.17427 0.81376 0.75051 0.38122 0.92356 0.89130 0.82216 -0.10744 -0.12472 0.13882 1.17429 0.81416 0.73471 0.60813 0.91134 0.81820 0.92674 0.11343 0.08766 0.23575 1.17431 0.81377 0.76676 0.28591 0.85106 0.94344 0.82534 -0.04224 -0.02955 0.14986 1.17423 0.81417 0.72735 0.71117 0.92329 0.92967 0.86861 0.24238 0.26566 0.14898 1.17423 0.81426 0.73601 0.68271 0.82149 0.95138 0.93634 0.10824 0.23101 0.20858 1.17428 0.81394 0.74697 0.54709 0.92894 0.92088 0.80991 0.14775 0.24282 0.25492 1.17418 0.81439 0.73444 0.69655 0.92531 0.86561 0.93142 0.19399 0.14350 0.19803 1.17425 0.81406 0.74371 0.51531 0.91477 0.92179 0.83028 0.01723 0.16475 0.26190 1.17426 0.81399 0.76560 0.28434 0.76950 0.94356 0.88230 -0.06183 -0.11044 0.15192 1.17434 0.81402 0.75066 0.54756 0.93429 0.90688 0.79188 0.11735 0.12134 0.21903 1.17448 0.81439 0.79855 0.12224 0.85783 0.79659 0.83268 0.08408 0.14845 0.11791 1.17420 0.81442 0.73476 0.68679 0.88271 0.92604 0.90350 0.14745 0.17284 0.16988 0.52380 0.25667 0.51824 0.27141 0.51499 0.22612 0.52025 0.23811 0.52183 0.29053 0.51506 0.26075 0.51398 0.24549 0.51600 0.26882 0.51679 0.24791 0.51974 0.24485 0.51809 0.28865 0.51823 0.22799 0.51608 0.25491 0.51613 0.25761 0.51644 0.24817 0.52051 0.24491 0.51731 0.24631 0.49483 0.18192 0.51748 0.25484 0.51741 0.25420 0.50786 0.21997 -0.7719 -0.4391 1.5433 1.7805 -83.7674 -109.4037 -124.9396 -4.1828 5.1000 -4.6077 22.2695 -3.3668 -18.9027 -4.1828 5.1000 -4.6077 167.4204 23.0843 6.5476 1.1363 -16.2422 3.4914 1.1981 -1.9670 -8.3461 -0.6813 -5551.6142 -1392.8716 -805.4674 -155.5511 80.5687 2.8662 2.2044 23.1825 20.7918 -1323.7579 -1271.2740 -373.2929 3.3177 13.4372 2.9888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386773 0.000000 7.199994 7.220019 0.000000 5.619451 6.418013 2.505197 0.000000 2.255744 2.351924 9.076664 7.769150 0.000000 5.140453 5.170114 2.460111 2.425049 6.930243 0.000000 6.172761 6.532837 1.483769 1.484687 8.162460 1.579457 0.000000 5.734228 5.176438 2.376796 3.350106 7.264885 1.571002 2.460012 0.000000 3.753819 4.240566 3.528005 2.319474 5.725108 1.525387 2.441288 2.561180 0.000000 7.171392 6.706169 1.485927 3.580207 8.786714 2.451151 2.422553 1.538496 3.712926 0.000000 4.236664 5.198771 3.485067 1.396457 6.406659 2.408500 2.383113 3.383764 1.427646 4.155953 0.000000 5.649045 5.577994 3.469080 3.629921 7.236465 1.544218 2.594278 2.576885 2.576288 3.261785 3.622453 0.000000 8.580206 8.673421 1.470752 3.447911 10.502973 3.739398 2.515225 3.733050 4.863434 2.492910 4.671056 4.421327 0.000000 2.506323 2.966298 4.836157 3.640046 4.352391 2.643599 3.820922 3.370688 1.399108 4.769632 2.464520 3.259376 6.211478 0.000000 6.696652 7.678663 3.125214 1.453074 8.897550 3.823973 2.567949 4.574071 3.726083 4.468013 2.543539 4.967145 3.581359 4.974636 0.000000 3.722212 5.171004 4.788905 2.542233 5.938171 3.751473 3.767917 4.607408 2.465798 5.464819 1.416277 4.882714 5.927844 2.868883 3.158249 0.000000 1.433986 2.906210 5.830363 4.188685 3.616889 3.885602 4.787185 4.584184 2.415095 5.933057 2.807479 4.601896 7.189858 1.418867 5.291730 2.453524 0.000000 2.404682 4.154094 5.815835 3.776162 4.592007 4.315480 4.772226 5.089086 2.809454 6.224454 2.433249 5.265372 7.076013 2.465997 4.560560 1.415999 1.408692 0.000000 1.421602 1.255033 7.715236 6.513660 1.377444 5.601452 6.846472 5.896148 4.423832 7.414132 5.180797 6.006601 9.149718 3.060383 7.693021 4.872154 2.484905 3.637574 0.000000 3.660233 2.911747 10.072723 8.996531 1.463547 7.926634 9.262938 8.073193 6.862915 9.607958 7.667001 8.143799 11.516978 5.481851 10.174693 7.291246 4.939000 5.977031 2.486290 0.000000 6.795514 7.288059 2.136835 2.120173 8.801853 2.255727 1.117769 3.328300 3.157556 3.107415 3.094385 2.634078 2.572423 4.472758 2.900723 4.411553 5.446794 5.428274 7.532851 9.927111 0.000000 5.840051 4.885866 3.350196 4.361733 7.086782 2.230402 3.411091 1.103577 3.146212 2.214951 4.232683 2.666635 4.582902 3.587548 5.643605 5.385969 4.885155 5.641510 5.760359 7.731124 4.128273 0.000000 5.354715 4.784880 2.789380 3.365765 6.872995 2.202196 2.925224 1.103465 2.576888 2.179080 3.189986 3.475011 4.215264 3.243612 4.491892 4.193440 4.220650 4.616432 5.501366 7.687314 3.964544 1.789561 0.000000 7.755424 7.117759 2.142546 4.289731 9.277878 3.423841 3.342878 2.212754 4.507370 1.105989 4.849594 4.320410 2.894616 5.481364 4.995922 6.045005 6.553365 6.795612 7.907393 10.025579 4.090605 2.738941 2.442087 0.000000 7.812188 7.249831 2.166322 4.323079 9.346681 2.895873 2.951296 2.200946 4.349197 1.119151 4.941943 3.164127 2.690159 5.348283 5.221283 6.312581 6.625006 7.033488 7.996499 10.109883 3.292707 2.462737 3.092419 1.794523 0.000000 5.260934 4.892486 4.348558 4.453485 6.576955 2.193684 3.556360 2.880059 2.860812 3.865621 4.152744 1.105257 5.398181 3.058801 5.860250 5.263796 4.436170 5.361095 5.401788 7.358430 3.721901 2.577522 3.683878 4.819765 3.750509 0.000000 5.702492 6.024683 4.004096 3.658974 7.390428 2.197506 2.849588 3.541250 2.838799 4.129038 3.661814 1.104818 4.795218 3.498495 4.899061 4.819422 4.675899 5.227009 6.246034 8.396270 2.551012 3.747331 4.344562 5.221118 4.035210 1.786273 0.000000 6.721611 6.471294 3.358772 4.175076 8.242634 2.199849 2.863269 2.788048 3.530078 2.998064 4.453408 1.106287 4.041776 4.304051 5.378999 5.794702 5.666354 6.289955 7.004380 9.075224 2.722850 2.785043 3.847565 4.042505 2.538935 1.787378 1.791022 0.000000 9.284128 9.203758 2.114248 4.287565 11.137569 4.519318 3.444501 4.159793 5.639815 2.732653 5.456221 5.267892 1.105078 6.942590 4.309951 6.657774 7.909519 7.792490 9.768041 12.089601 3.652399 4.945742 4.522250 2.701714 2.936760 6.161903 5.766034 4.818229 0.000000 8.776745 9.145361 2.126433 3.286419 10.818257 4.236054 2.758787 4.492032 5.131054 3.440243 4.646401 4.979876 1.103743 6.524932 2.999119 5.772033 7.352738 7.041720 9.493735 11.924701 2.660691 5.435080 4.855316 3.839014 3.742830 6.019804 5.152998 4.736705 1.780920 0.000000 8.999405 9.040793 2.172249 4.068412 10.874403 3.953284 2.899341 4.071528 5.246702 2.840625 5.243567 4.233235 1.119248 6.554197 4.340473 6.573343 7.645763 7.658793 9.535421 11.858326 2.590913 4.744929 4.780047 3.401174 2.583384 5.223226 4.540384 3.630802 1.796616 1.798891 0.000000 2.766204 2.481476 5.288572 4.499244 4.112083 2.948854 4.380911 3.455601 2.180054 4.940634 3.462413 3.172523 6.660147 1.092598 5.898414 3.961153 2.185591 3.452742 2.845887 5.037756 4.972190 3.324679 3.479515 5.647177 5.360950 2.610891 3.546960 4.158709 7.355571 7.112352 6.883517 0.000000 6.486728 7.766750 4.180276 2.107111 8.719342 4.515998 3.467171 5.367737 4.066761 5.455697 2.695855 5.637173 4.682402 5.132403 1.103721 2.794270 5.159203 4.190764 7.611875 10.062278 3.761507 6.407491 5.172800 5.975790 6.240311 6.452523 5.450502 6.186441 5.394838 4.049932 5.415765 6.148878 0.000000 7.512579 8.508544 3.293938 2.110327 9.726217 4.221145 2.769797 5.074272 4.379235 4.744759 3.352923 5.112572 3.330373 5.683007 1.108574 4.069992 6.111133 5.448178 8.525800 11.010769 2.678542 6.113509 5.195428 5.343922 5.309834 6.111151 4.913826 5.373393 4.148171 2.530338 3.916918 6.539936 1.783981 0.000000 7.229816 8.012759 3.050979 2.137233 9.364141 4.267474 3.012819 4.652605 4.276921 4.356530 3.162265 5.552500 3.418500 5.514383 1.109588 3.719134 5.831204 5.090096 8.128471 10.584555 3.528537 5.755302 4.425067 4.644762 5.210495 6.422363 5.664120 5.864627 3.885528 2.851428 4.372807 6.410518 1.795150 1.794545 0.000000 4.580862 6.149279 5.220257 2.883046 6.756869 4.605949 4.303479 5.423586 3.469457 6.087204 2.199880 5.775475 6.194774 3.963228 2.965340 1.094504 3.440593 2.177094 5.782276 8.130828 4.875638 6.291381 4.966100 6.594306 6.975042 6.257284 5.648523 6.620700 6.884837 5.860082 6.920330 5.055344 2.272795 3.881303 3.457692 0.000000 2.577740 4.578969 6.825206 4.707184 4.524844 5.409363 5.807649 6.139545 3.903649 7.266987 3.434308 6.338830 8.054586 3.445207 5.294738 2.186417 2.160930 1.094634 3.843372 5.927390 6.441594 6.675080 5.593713 7.785065 8.105521 6.396187 6.252496 7.374336 8.747646 7.951510 8.676681 4.338935 4.745152 6.193742 5.783006 2.515567 0.000000 2.311424 3.221661 9.467373 7.924487 1.020002 7.331560 8.454016 7.827771 6.021171 9.321504 6.539145 7.645957 10.862081 4.695718 8.964785 5.901905 3.744484 4.504426 2.054080 2.170207 9.037441 7.751202 7.438529 9.860577 9.906248 7.066663 7.668158 8.697668 11.549666 11.084191 11.245626 4.623795 8.669725 9.776965 9.492566 6.623376 4.246957 0.000000 4.278215 3.672071 10.716083 9.632044 2.132177 8.460246 9.835798 8.703201 7.447554 10.240628 8.315683 8.493625 12.133884 6.049849 10.847205 7.985007 5.583473 6.670594 3.219268 1.106090 10.411227 8.299873 8.428257 10.727053 10.655470 7.646179 8.669630 9.412030 12.756049 12.550006 12.393715 5.515450 10.736194 11.621878 11.332267 8.846178 6.634192 2.580170 0.000000 4.279530 3.661224 10.780616 9.653083 2.132144 8.740058 10.017538 8.818809 7.616218 10.338059 8.303551 9.078103 12.239098 6.266329 10.755522 7.797629 5.576522 6.453221 3.213566 1.105988 10.736735 8.523031 8.327112 10.682134 10.908641 8.334980 9.348878 10.016651 12.769349 12.619277 12.650437 5.927349 10.582881 11.646645 11.105131 8.550071 6.252328 2.580016 1.799602 0.000000 3.915827 2.443064 9.639847 8.823889 2.084389 7.547038 8.951144 7.513633 6.633620 9.035427 7.558192 7.757242 11.088774 5.294279 10.059117 7.350995 4.992283 6.138211 2.536121 1.101648 9.657520 7.069425 7.138381 9.392091 9.501892 6.920821 8.140234 8.613499 11.597952 11.583338 11.414497 4.716348 10.060303 10.895286 10.403535 8.252678 6.248512 3.017131 1.793689 1.792309 0.000000 0.7622361 0.1681949 0.1470516 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= 233 234 234 234 235 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11459 LenP2D= 36640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.32D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.299219213430 -897.274116807088 0.025102406341 -897.556499819095 -0.282383012007 -897.539495001196 0.017004817900 -897.676994903865 -0.137499902669 -897.707453486100 -0.030458582235 -897.708171415486 -0.000717929386 -897.708565803323 -0.000394387837 -897.708584175894 -0.000018372571 -897.708692104451 -0.000107928557 -897.708692206951 -0.000000102500 -897.708692976699 -0.000000769748 -897.708693187438 -0.000000210739 -897.708693242563 -0.000000055125 -897.708693247069 -0.000000004506 -897.708693247228 -0.000000000159 -897.708693247258 -0.000000000030 -897.708693247274 -0.000000000016 -897.708693247 18 8.945747365922e+02 -5.309476958534e+03 1.909173535067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03681789e-01 -1.72752407e-01 6.07176161e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047290904 -0.007784221 0.016053617 -0.015393499 -0.007475361 -0.034252712 -0.002403863 0.016945369 -0.013084772 -0.011791810 -0.018355515 -0.001531363 -0.017359598 0.008416549 0.010115627 0.002697968 0.007273054 0.003669716 0.002880896 -0.011851909 0.016667937 0.005873864 -0.012809307 -0.001708361 0.000228958 -0.010808748 0.005852012 0.010721132 -0.003218218 -0.004047374 0.002552735 0.004419835 -0.002992407 -0.001144710 0.000392100 0.004116296 0.000263552 0.005163826 -0.013407802 -0.007956879 -0.005431781 0.003533349 -0.000643869 0.000948694 -0.001936520 0.004430752 0.017071633 -0.005051854 -0.033899756 0.018608745 -0.005158386 0.005602159 0.003596994 0.001261692 0.027205669 -0.003157863 0.014147315 0.003788061 0.000226430 0.003434832 -0.012626727 0.003551497 0.005472660 0.001683982 -0.003949042 0.005389491 0.002494825 0.002133011 -0.002012079 -0.003644502 -0.002293891 -0.006355849 -0.011072195 -0.004828405 0.008164226 0.005037873 -0.003079037 0.001916819 -0.000432821 0.005735239 0.001857998 -0.006335825 -0.004231079 0.000824865 -0.001178644 -0.004260814 -0.004203843 -0.000873850 0.006026295 -0.001531521 -0.010957437 -0.001772604 0.010440098 0.003364490 -0.006413355 0.001844769 0.003533329 0.005999796 0.002466547 -0.005602535 -0.001687498 0.001894889 -0.000305831 0.004021565 -0.011218813 -0.001360185 0.005894074 -0.003117366 0.005502953 0.002042383 -0.000930131 -0.001372165 0.002066175 0.004696584 0.006114927 -0.009503949 -0.002241042 0.009378408 0.002088682 -0.006288929 -0.004290736 0.000290654 -0.002750215 0.047290904 0.009607331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.729494188726 -897.729557357410 -0.000063168684 -897.729557467231 -0.000000109821 -897.729557602149 -0.000000134918 -897.729557683441 -0.000000081292 -897.729557694136 -0.000000010695 -897.729557694474 -0.000000000338 -897.729557694483 -0.000000000009 -897.729557694521 -0.000000000038 -897.729557695 9 8.933376216439e+02 -5.254231261257e+03 1.882343662630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 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 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 -18.793511 -18.736607 -14.026208 -14.001973 -13.985306 -10.037977 -9.954258 -9.942885 -9.928689 -9.928326 -9.920667 -9.918157 -9.916424 -9.913218 -9.893199 -9.892641 -9.891115 -9.890061 -9.889209 -9.884851 -0.997263 -0.922439 -0.879012 -0.846781 -0.828137 -0.760671 -0.731300 -0.677713 -0.673359 -0.654041 -0.648796 -0.637730 -0.597311 -0.588940 -0.556261 -0.544272 -0.524326 -0.509648 -0.498216 -0.485969 -0.446784 -0.440659 -0.432534 -0.424036 -0.411701 -0.406909 -0.399622 -0.389126 -0.383540 -0.381527 -0.377228 -0.375500 -0.366892 -0.356711 -0.353728 -0.351551 -0.347557 -0.345336 -0.332928 -0.324343 -0.323825 -0.318175 -0.309050 -0.304639 -0.287517 -0.282859 -0.275953 -0.266464 -0.226750 -0.221759 -0.213569 -0.206542 -0.163438 -0.143559 -0.023542 -0.009922 0.013858 0.059187 0.070517 0.075868 0.081458 0.087931 0.097955 0.101107 0.108850 0.111723 0.114268 0.118359 0.124239 0.126545 0.133179 0.138227 0.145009 0.147092 0.148390 0.153319 0.160888 0.162096 0.166824 0.170960 0.175054 0.179238 0.184602 0.187802 0.195483 0.196436 0.203045 0.212479 0.219819 0.225676 0.227365 0.232646 0.240109 0.248407 0.252908 0.257000 0.259982 0.273782 0.276228 0.287079 0.291296 0.295267 0.301927 0.306119 0.308138 0.319376 0.327947 0.337475 0.339707 0.347283 0.354380 0.358083 0.370318 0.373919 0.385480 0.387755 0.390963 0.402439 0.408146 0.409219 0.417901 0.419790 0.429282 0.433850 0.442057 0.456241 0.458470 0.469235 0.480729 0.485254 0.502524 0.508072 0.514124 0.519422 0.526435 0.546869 0.556628 0.560378 0.566687 0.581904 0.589394 0.602766 0.623110 0.643048 0.654573 0.664605 0.682229 0.712909 0.719811 0.737463 0.757390 0.772565 0.803691 0.810895 0.833441 0.849734 0.855083 0.858784 0.868843 0.886483 0.899124 0.911454 0.916098 0.928378 0.932442 0.952585 0.976228 0.984355 0.999622 1.005093 1.015968 1.020686 1.047891 1.059420 1.062952 1.071744 1.076893 1.088820 1.103734 1.112606 1.125192 1.131800 1.142938 1.154047 1.172515 1.178339 1.194603 1.200449 1.240225 1.245813 1.274912 1.288435 1.309073 1.366717 1.371807 1.393200 1.455673 1.478185 1.533071 1.653301 1.663543 1.754396 22.334187 22.372576 22.513571 22.541035 22.544618 22.571386 22.592356 22.606582 22.622391 22.645115 22.678086 22.704784 22.731363 22.761466 22.821804 31.469748 31.542704 31.584131 41.540891 41.546933 29.115742 29.117653 22.046402 22.045531 22.048665 15.960110 15.959404 15.957149 15.958270 15.954033 15.957614 15.957513 15.958588 15.957553 15.954899 15.952308 15.953424 15.955176 15.956255 15.956107 2.434892 2.755107 1.694734 2.060044 1.789332 1.575208 1.495773 1.623403 1.551429 1.590773 1.503410 1.564058 1.643665 1.493160 1.657570 1.583149 1.549130 1.492188 1.332756 1.573863 1.238927 1.343575 1.330410 1.561893 1.236009 1.106733 1.324796 1.598245 1.509788 1.267192 1.131212 1.217058 1.419565 1.137544 1.237670 1.280376 1.193542 1.493665 1.202745 1.371985 1.594637 1.358136 1.408873 1.629631 1.463500 1.278621 1.510910 1.792955 1.825071 2.271630 1.883385 1.365281 1.688784 1.708426 1.422782 1.924294 2.188361 1.856773 1.282265 1.127384 1.709483 1.302894 1.481993 1.377199 1.386878 1.525125 1.274581 1.293573 1.395509 1.297963 1.298370 1.216092 1.302510 1.232246 1.091914 1.428922 1.277424 1.253230 1.308510 1.299824 0.991810 1.326196 1.437335 1.312861 1.274456 1.339075 1.219254 1.572757 1.532517 1.341221 1.227009 1.449001 1.781810 1.893302 1.623108 1.408566 1.262571 1.548719 1.777059 1.322714 1.976033 1.551948 1.748764 1.843118 1.509511 1.568360 1.418588 1.722187 1.625099 2.330896 1.949255 1.936906 1.880820 1.843723 2.039439 2.210019 2.067574 2.062499 1.957320 1.983769 1.752250 2.407265 2.121754 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1.13252 0.85920 0.97316 0.85174 1.23755 1.07486 1.07343 0.39667 0.28369 0.38990 1.15935 0.83094 0.82922 0.71417 0.91198 0.95851 1.15620 0.04277 0.13750 0.32549 1.15908 0.83114 0.80820 0.70898 0.93938 0.97635 1.18810 0.05470 0.10510 0.37571 1.15909 0.83131 0.81983 0.68983 0.94670 0.99847 1.18305 0.10630 0.18087 0.46062 1.17435 0.81377 0.72078 0.58061 0.84758 0.86204 0.87083 -0.01179 -0.00830 -0.04020 1.17444 0.81399 0.73396 0.62126 0.88222 0.80398 0.86184 0.08505 0.08453 0.16100 1.17431 0.81409 0.72551 0.65772 0.87001 0.89558 0.89266 0.10041 0.18998 0.15997 1.17431 0.81382 0.74646 0.42995 0.91530 0.87636 0.82169 -0.13332 -0.14622 0.19284 1.17436 0.81422 0.73362 0.62433 0.87864 0.80274 0.93995 0.09478 0.08438 0.26528 1.17437 0.81385 0.76400 0.33530 0.83597 0.93049 0.81731 -0.03821 -0.04496 0.15016 1.17425 0.81424 0.72498 0.72442 0.92325 0.91270 0.87190 0.23748 0.23999 0.16424 1.17428 0.81433 0.73509 0.69140 0.79938 0.94472 0.93672 0.08988 0.22368 0.22767 1.17431 0.81396 0.74555 0.56953 0.91590 0.92421 0.80001 0.10492 0.23232 0.24963 1.17422 0.81439 0.73196 0.70636 0.90205 0.85772 0.93780 0.16939 0.14508 0.21324 1.17429 0.81414 0.74180 0.51999 0.89941 0.90602 0.83572 0.05451 0.15658 0.26129 1.17439 0.81407 0.76407 0.31883 0.72168 0.94515 0.87682 -0.04458 -0.09280 0.15317 1.17436 0.81408 0.74861 0.57043 0.92607 0.89978 0.79378 0.10470 0.13977 0.23506 1.17454 0.81438 0.79961 0.13788 0.85107 0.81800 0.79069 0.07405 0.11481 0.15242 1.17424 0.81445 0.73172 0.69584 0.88033 0.86129 0.94954 0.14754 0.14738 0.20358 0.51645 0.26075 0.51325 0.26376 0.51246 0.23979 0.51620 0.24861 0.51330 0.30536 0.51115 0.26703 0.51042 0.25920 0.51158 0.27227 0.51285 0.25841 0.51522 0.25659 0.50930 0.29502 0.51066 0.21827 0.51258 0.26285 0.51211 0.27373 0.51001 0.24974 0.51555 0.25897 0.51299 0.24366 0.49057 0.18065 0.51149 0.26187 0.51142 0.26057 0.50460 0.22447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346985 -0.272722 -0.066140 -0.146737 -0.376060 0.190333 -0.222273 -0.480227 0.308800 -0.412297 0.261716 -0.787449 -0.637137 -0.530319 -0.652224 -0.363750 0.369209 -0.406645 0.272553 -0.605913 0.222796 0.222993 0.247750 0.235193 0.181334 0.221812 0.230384 0.216151 0.228739 0.228190 0.195687 0.271068 0.224573 0.214161 0.240246 0.225484 0.243342 0.328785 0.226634 0.228016 0.270929 0.00000 -3.17840360e-01 2.96605141e-01 4.55931474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8079 0.7539 1.1589 1.6012 -83.4718 -114.1965 -122.1754 1.6051 2.6260 -4.2197 23.1428 -7.5819 -15.5608 1.6051 2.6260 -4.2197 175.2243 29.5271 21.0611 -8.7885 5.6914 22.4592 6.2610 -0.8983 -2.3633 -6.2305 -5991.2349 -1567.7790 -505.9163 23.0948 -42.0220 113.7413 43.5371 -142.8553 93.4212 -1469.7856 -1356.9260 -356.0712 21.3854 -27.2377 44.8516 0 -897.7295577 7.419E-9 2.975E-5 17.2060694,-5.6369716,-11.5690978,1.193362,1.9523557,-3.1372326 C01 [X(C15H21N3O2)] -0.3178404 0.2966051 0.4559315 @ 0.000056860 -0.000054999 -0.000035752 -0.000022225 -0.000085166 -0.000009778 -0.000005954 0.000006342 -0.000117142 -0.000008062 -0.000038448 -0.000008092 0.000010892 -0.000027354 0.000047395 -0.000044835 0.000010519 0.000003881 0.000078197 0.000085270 0.000015853 -0.000018334 0.000033738 -0.000011836 0.000003947 0.000005457 0.000059284 0.000010328 -0.000071061 0.000068242 0.000018576 0.000012085 -0.000008701 -0.000004010 -0.000003420 0.000003637 -0.000061333 0.000001327 0.000037938 0.000007324 -0.000034755 -0.000026193 0.000006750 -0.000006816 0.000011753 -0.000020290 -0.000030238 -0.000010672 -0.000053083 0.000042555 -0.000010321 0.000020582 -0.000010962 0.000009497 -0.000004665 0.000157088 0.000010618 -0.000008564 0.000006235 -0.000001601 -0.000006871 -0.000021748 -0.000007094 0.000017072 -0.000002440 -0.000008757 0.000009058 -0.000028500 0.000002204 0.000005549 -0.000001226 0.000003257 0.000009266 0.000015474 -0.000012274 -0.000001276 0.000009563 0.000002316 -0.000005746 -0.000000515 -0.000001065 0.000005005 0.000002186 -0.000004341 -0.000000118 -0.000000663 -0.000002289 0.000009628 -0.000004884 0.000000539 0.000011318 -0.000013819 -0.000017236 -0.000005294 0.000015641 0.000005065 -0.000008031 0.000005167 0.000010160 -0.000006407 -0.000006528 -0.000003432 0.000002349 0.000002187 -0.000000123 -0.000004767 0.000000570 0.000006517 -0.000007802 0.000002366 0.000001870 0.000006300 0.000005155 -0.000010940 0.000000209 0.000010861 -0.000000275 0.000005195 0.000007004 0.000006663 0.000003261 0.000006750 0.000001227 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005983 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18999.inp" -scrdir="/scratch/" chk=000005983-Freq.chk nprocshared=12 mem=21GB #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 000005983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000062 0.101443 0.026983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.496115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.8203956694 242 564 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386774 0.000000 7.199995 7.220020 0.000000 5.619451 6.418014 2.505197 0.000000 2.255744 2.351924 9.076664 7.769149 0.000000 5.140453 5.170114 2.460112 2.425049 6.930242 0.000000 6.172762 6.532838 1.483769 1.484687 8.162460 1.579457 0.000000 5.734228 5.176438 2.376797 3.350107 7.264884 1.571002 2.460013 0.000000 3.753820 4.240567 3.528004 2.319474 5.725108 1.525386 2.441289 2.561180 0.000000 7.171393 6.706168 1.485927 3.580207 8.786714 2.451152 2.422553 1.538496 3.712926 0.000000 4.236664 5.198771 3.485067 1.396457 6.406659 2.408500 2.383113 3.383764 1.427647 4.155954 0.000000 5.649045 5.577994 3.469080 3.629921 7.236464 1.544218 2.594278 2.576884 2.576287 3.261784 3.622453 0.000000 8.580206 8.673420 1.470751 3.447911 10.502972 3.739398 2.515224 3.733050 4.863433 2.492911 4.671056 4.421327 0.000000 2.506323 2.966297 4.836158 3.640046 4.352390 2.643599 3.820923 3.370687 1.399108 4.769633 2.464521 3.259375 6.211478 0.000000 6.696652 7.678663 3.125213 1.453073 8.897549 3.823973 2.567948 4.574070 3.726083 4.468013 2.543538 4.967145 3.581358 4.974636 0.000000 3.722212 5.171004 4.788905 2.542233 5.938171 3.751472 3.767917 4.607408 2.465798 5.464819 1.416277 4.882714 5.927844 2.868884 3.158249 0.000000 1.433987 2.906211 5.830363 4.188684 3.616889 3.885602 4.787185 4.584184 2.415095 5.933057 2.807479 4.601895 7.189857 1.418866 5.291730 2.453524 0.000000 2.404682 4.154094 5.815835 3.776161 4.592007 4.315479 4.772226 5.089086 2.809454 6.224454 2.433249 5.265371 7.076012 2.465997 4.560559 1.415999 1.408691 0.000000 1.421602 1.255034 7.715236 6.513660 1.377443 5.601452 6.846473 5.896147 4.423832 7.414132 5.180797 6.006601 9.149718 3.060383 7.693020 4.872153 2.484905 3.637573 0.000000 3.660233 2.911748 10.072724 8.996531 1.463548 7.926635 9.262939 8.073193 6.862916 9.607958 7.667001 8.143799 11.516978 5.481851 10.174694 7.291246 4.939001 5.977031 2.486291 0.000000 6.795514 7.288059 2.136835 2.120174 8.801853 2.255727 1.117769 3.328300 3.157555 3.107415 3.094385 2.634078 2.572423 4.472759 2.900723 4.411554 5.446793 5.428273 7.532851 9.927111 0.000000 5.840052 4.885867 3.350197 4.361733 7.086782 2.230402 3.411092 1.103577 3.146213 2.214951 4.232684 2.666635 4.582902 3.587548 5.643605 5.385970 4.885155 5.641510 5.760360 7.731125 4.128273 0.000000 5.354715 4.784880 2.789380 3.365765 6.872995 2.202196 2.925224 1.103465 2.576888 2.179079 3.189986 3.475010 4.215264 3.243612 4.491892 4.193439 4.220650 4.616432 5.501366 7.687315 3.964544 1.789562 0.000000 7.755424 7.117758 2.142547 4.289731 9.277878 3.423841 3.342878 2.212754 4.507370 1.105989 4.849595 4.320410 2.894617 5.481364 4.995922 6.045005 6.553364 6.795612 7.907392 10.025579 4.090605 2.738941 2.442087 0.000000 7.812188 7.249831 2.166322 4.323079 9.346681 2.895873 2.951296 2.200946 4.349197 1.119150 4.941943 3.164127 2.690159 5.348283 5.221282 6.312581 6.625005 7.033487 7.996499 10.109883 3.292706 2.462737 3.092419 1.794523 0.000000 5.260935 4.892487 4.348558 4.453485 6.576955 2.193684 3.556360 2.880058 2.860812 3.865620 4.152745 1.105257 5.398181 3.058801 5.860250 5.263796 4.436171 5.361095 5.401788 7.358431 3.721901 2.577522 3.683878 4.819765 3.750509 0.000000 5.702492 6.024683 4.004096 3.658974 7.390427 2.197505 2.849589 3.541249 2.838798 4.129038 3.661814 1.104819 4.795218 3.498495 4.899060 4.819422 4.675898 5.227008 6.246033 8.396270 2.551011 3.747330 4.344561 5.221118 4.035210 1.786273 0.000000 6.721611 6.471294 3.358772 4.175076 8.242634 2.199849 2.863269 2.788048 3.530077 2.998064 4.453409 1.106287 4.041775 4.304052 5.378998 5.794702 5.666353 6.289955 7.004380 9.075224 2.722849 2.785043 3.847565 4.042505 2.538935 1.787378 1.791022 0.000000 9.284129 9.203758 2.114248 4.287565 11.137569 4.519318 3.444501 4.159794 5.639815 2.732653 5.456222 5.267892 1.105079 6.942591 4.309951 6.657774 7.909519 7.792490 9.768041 12.089602 3.652399 4.945742 4.522250 2.701714 2.936760 6.161903 5.766034 4.818229 0.000000 8.776746 9.145361 2.126433 3.286420 10.818257 4.236054 2.758786 4.492033 5.131054 3.440244 4.646401 4.979877 1.103743 6.524932 2.999119 5.772034 7.352738 7.041720 9.493735 11.924702 2.660691 5.435080 4.855316 3.839015 3.742830 6.019804 5.152999 4.736705 1.780920 0.000000 8.999406 9.040793 2.172249 4.068412 10.874403 3.953285 2.899341 4.071529 5.246702 2.840626 5.243568 4.233236 1.119248 6.554198 4.340473 6.573343 7.645763 7.658793 9.535421 11.858327 2.590914 4.744929 4.780048 3.401175 2.583385 5.223226 4.540385 3.630802 1.796616 1.798891 0.000000 2.766204 2.481476 5.288572 4.499244 4.112083 2.948854 4.380911 3.455601 2.180054 4.940634 3.462413 3.172522 6.660147 1.092598 5.898414 3.961153 2.185590 3.452742 2.845886 5.037756 4.972190 3.324679 3.479515 5.647177 5.360950 2.610892 3.546960 4.158710 7.355571 7.112352 6.883517 0.000000 6.486728 7.766750 4.180275 2.107111 8.719341 4.515998 3.467170 5.367737 4.066761 5.455698 2.695855 5.637172 4.682401 5.132403 1.103721 2.794270 5.159202 4.190764 7.611875 10.062279 3.761507 6.407492 5.172800 5.975790 6.240310 6.452523 5.450501 6.186441 5.394838 4.049932 5.415765 6.148878 0.000000 7.512579 8.508544 3.293938 2.110327 9.726217 4.221145 2.769797 5.074272 4.379235 4.744759 3.352923 5.112572 3.330373 5.683008 1.108575 4.069992 6.111132 5.448178 8.525800 11.010770 2.678542 6.113510 5.195428 5.343923 5.309834 6.111151 4.913826 5.373393 4.148172 2.530338 3.916919 6.539936 1.783980 0.000000 7.229816 8.012759 3.050979 2.137233 9.364140 4.267474 3.012819 4.652605 4.276921 4.356530 3.162265 5.552500 3.418499 5.514384 1.109588 3.719134 5.831203 5.090096 8.128470 10.584555 3.528538 5.755302 4.425067 4.644762 5.210495 6.422363 5.664120 5.864627 3.885528 2.851428 4.372807 6.410518 1.795150 1.794545 0.000000 4.580861 6.149278 5.220257 2.883045 6.756868 4.605949 4.303479 5.423586 3.469457 6.087204 2.199879 5.775474 6.194774 3.963228 2.965340 1.094504 3.440593 2.177094 5.782275 8.130829 4.875639 6.291382 4.966100 6.594306 6.975042 6.257284 5.648522 6.620700 6.884837 5.860082 6.920330 5.055343 2.272795 3.881303 3.457692 0.000000 2.577739 4.578969 6.825205 4.707183 4.524843 5.409363 5.807649 6.139545 3.903648 7.266986 3.434307 6.338829 8.054586 3.445206 5.294738 2.186417 2.160930 1.094633 3.843371 5.927391 6.441593 6.675080 5.593712 7.785065 8.105521 6.396187 6.252494 7.374335 8.747645 7.951510 8.676681 4.338935 4.745152 6.193742 5.783006 2.515567 0.000000 2.311423 3.221661 9.467373 7.924487 1.020002 7.331560 8.454016 7.827770 6.021171 9.321503 6.539145 7.645957 10.862080 4.695717 8.964784 5.901905 3.744484 4.504425 2.054080 2.170207 9.037441 7.751202 7.438529 9.860577 9.906248 7.066664 7.668158 8.697667 11.549666 11.084191 11.245626 4.623795 8.669725 9.776965 9.492566 6.623375 4.246957 0.000000 4.278215 3.672071 10.716083 9.632044 2.132177 8.460246 9.835798 8.703201 7.447554 10.240627 8.315683 8.493625 12.133884 6.049849 10.847205 7.985007 5.583474 6.670594 3.219268 1.106090 10.411227 8.299873 8.428257 10.727052 10.655470 7.646180 8.669629 9.412030 12.756049 12.550006 12.393715 5.515450 10.736194 11.621878 11.332267 8.846178 6.634192 2.580170 0.000000 4.279530 3.661223 10.780616 9.653083 2.132144 8.740058 10.017539 8.818809 7.616218 10.338058 8.303551 9.078102 12.239097 6.266329 10.755522 7.797629 5.576522 6.453221 3.213566 1.105988 10.736734 8.523031 8.327112 10.682134 10.908641 8.334980 9.348878 10.016651 12.769349 12.619278 12.650437 5.927349 10.582881 11.646645 11.105131 8.550071 6.252328 2.580016 1.799602 0.000000 3.915827 2.443063 9.639847 8.823889 2.084389 7.547037 8.951144 7.513632 6.633620 9.035426 7.558192 7.757241 11.088774 5.294278 10.059116 7.350995 4.992283 6.138210 2.536121 1.101648 9.657520 7.069425 7.138381 9.392091 9.501892 6.920821 8.140233 8.613499 11.597952 11.583338 11.414497 4.716348 10.060303 10.895286 10.403535 8.252677 6.248512 3.017131 1.793689 1.792309 0.000000 C15H21N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7622361 0.1681949 0.1470516 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= 13203 NPrTT= 66913 LenC2= 11459 LenP2D= 36640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.32D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.347992826011 -897.293279692214 0.054713133796 -897.561786836503 -0.268507144289 -897.607013854883 -0.045227018380 -897.721532454453 -0.114518599570 -897.728514322389 -0.006981867936 -897.729294519457 -0.000780197068 -897.729585738063 -0.000291218606 -897.729596971817 -0.000011233754 -897.729450280544 0.000146691273 -897.729449821444 0.000000459100 -897.729450777869 -0.000000956426 -897.729450910385 -0.000000132516 -897.729450955691 -0.000000045306 -897.729450960391 -0.000000004700 -897.729450960496 -0.000000000105 -897.729450960543 -0.000000000048 -897.729450960560 -0.000000000017 -897.729450961 18 8.933381188502e+02 -5.254232273341e+03 1.882344307861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439656322. IVT= 199084 IEndB= 199084 NGot= 2818572288 MDV= 2386090299 LenX= 2386090299 LenY= 2386031294 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469305. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.69D+02 1.40D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.85D+02 4.17D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.98D-01 6.09D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.24D-04 1.39D-03. 73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.96D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.95D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.37D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.069 -0.256 184.270 2.789 -3.656 122.112 445.095 4.249 346.357 6.820 -7.177 205.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.800S 2017-04-14T14:54:50.000+02:00 -18.79351 -18.73660 -14.02620 -14.00197 -13.98527 -10.03797 -9.95425 -9.94288 -9.92869 -9.92832 -9.92067 -9.91814 -9.91641 -9.91322 -9.89319 -9.89263 -9.89111 -9.89005 -9.88920 -9.88485 -0.99726 -0.92244 -0.87901 -0.84678 -0.82813 -0.76067 -0.73129 -0.67771 -0.67335 -0.65404 -0.64879 -0.63773 -0.59731 -0.58894 -0.55626 -0.54427 -0.52432 -0.50964 -0.49821 -0.48596 -0.44678 -0.44066 -0.43253 -0.42403 -0.41170 -0.40690 -0.39962 -0.38912 -0.38354 -0.38152 -0.37723 -0.37550 -0.36689 -0.35671 -0.35373 -0.35155 -0.34755 -0.34533 -0.33293 -0.32434 -0.32382 -0.31817 -0.30905 -0.30464 -0.28752 -0.28285 -0.27595 -0.26646 -0.22675 -0.22176 -0.21356 -0.20654 -0.16341 -0.14355 -0.02354 -0.00992 0.01386 0.05919 0.07052 0.07587 0.08146 0.08794 0.09797 0.10110 0.10885 0.11173 0.11427 0.11836 0.12424 0.12655 0.13318 0.13823 0.14502 0.14711 0.14839 0.15332 0.16089 0.16210 0.16684 0.17098 0.17507 0.17925 0.18461 0.18781 0.19549 0.19644 0.20305 0.21249 0.21983 0.22568 0.22736 0.23268 0.24012 0.24841 0.25291 0.25701 0.25998 0.27381 0.27623 0.28710 0.29130 0.29527 0.30192 0.30612 0.30815 0.31940 0.32795 0.33749 0.33972 0.34729 0.35438 0.35809 0.37033 0.37391 0.38547 0.38776 0.39095 0.40244 0.40814 0.40923 0.41791 0.41979 0.42928 0.43384 0.44206 0.45624 0.45846 0.46923 0.48072 0.48527 0.50254 0.50809 0.51415 0.51942 0.52643 0.54691 0.55664 0.56041 0.56669 0.58193 0.58938 0.60278 0.62312 0.64305 0.65460 0.66463 0.68225 0.71288 0.71980 0.73748 0.75742 0.77260 0.80375 0.81089 0.83342 0.84975 0.85511 0.85880 0.86886 0.88650 0.89912 0.91146 0.91610 0.92838 0.93246 0.95261 0.97623 0.98438 0.99966 1.00509 1.01597 1.02068 1.04789 1.05945 1.06296 1.07175 1.07688 1.08884 1.10375 1.11260 1.12520 1.13179 1.14295 1.15406 1.17251 1.17834 1.19461 1.20047 1.24027 1.24583 1.27494 1.28845 1.30908 1.36673 1.37182 1.39321 1.45568 1.47819 1.53308 1.65331 1.66353 1.75438 22.33419 22.37258 22.51358 22.54103 22.54461 22.57138 22.59236 22.60659 22.62239 22.64512 22.67809 22.70479 22.73137 22.76148 22.82181 31.46976 31.54274 31.58414 41.54090 41.54693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346970 -0.272676 -0.066026 -0.146804 -0.376081 0.190658 -0.222515 -0.480162 0.308855 -0.412419 0.261908 -0.787435 -0.637219 -0.530179 -0.652240 -0.363917 0.369273 -0.406806 0.272462 -0.605902 0.222848 0.222965 0.247704 0.235206 0.181326 0.221789 0.230364 0.216125 0.228745 0.228208 0.195695 0.271030 0.224578 0.214183 0.240254 0.225466 0.243356 0.328778 0.226626 0.228015 0.270933 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 O O N N N C C C C C C C C C C C C C C C -0.346970 -0.272676 -0.066026 -0.146804 -0.047303 0.190658 0.000333 -0.009492 0.308855 0.004114 0.261908 -0.119157 0.015429 -0.259149 0.026775 -0.138452 0.369273 -0.163450 0.272462 0.119671 0.00000 -3.11364594e-01 2.22499041e-01 5.00645991e-01 2.81068650e+02 -2.55986017e-01 1.84270355e+02 2.78920891e+00 -3.65601351e+00 1.22111664e+02 -20.7716 -12.0948 -0.0010 -0.0007 -0.0005 1.8982 3.8044 18.3643 38.6899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0306 17.3144 38.6301 55.8421 71.3153 94.8654 104.1817 111.3911 122.7219 147.9597 166.8372 185.8621 192.2352 223.9885 226.1800 238.1275 251.4812 276.3259 301.4952 309.0591 332.2364 355.3198 364.4200 380.5293 444.7278 467.9387 514.9108 539.8339 575.0529 580.0291 591.9131 606.5850 641.5344 677.8116 688.3427 723.1953 743.8752 761.8294 794.2414 807.2521 835.5174 867.6158 883.6073 898.7037 917.0714 920.9849 925.7714 962.7684 984.6640 1016.0952 1037.4414 1053.0379 1084.6010 1099.6444 1105.3013 1109.9171 1118.0625 1126.3392 1127.6741 1138.9572 1143.9738 1156.4113 1176.8857 1177.5409 1193.9741 1201.1165 1211.5656 1227.5980 1248.5716 1275.7183 1293.9986 1309.5802 1334.3592 1345.8015 1363.3539 1387.1929 1404.7569 1429.4025 1433.5925 1435.5909 1442.6238 1458.8794 1460.3891 1463.7058 1470.0792 1471.5958 1475.6539 1476.7253 1484.2701 1488.4780 1499.0423 1512.0150 1518.3160 1598.7877 1629.9970 1685.4867 2857.3725 2857.7224 2871.0572 2941.0194 2974.3654 2976.9000 3007.1603 3012.8285 3022.4284 3027.0150 3053.2242 3066.4817 3073.2277 3078.1226 3078.7361 3089.1217 3110.2781 3139.3636 3164.3896 3174.0958 3578.1497 3.0426 4.8135 4.0860 4.0999 2.8785 1.9431 1.1350 1.6462 3.6004 3.0975 1.7506 1.5985 3.7083 3.7710 1.1735 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