Gaussian 09 GINC-KIMIK2079 CBGUSER 000201592 EM64L-G09RevD.01 3-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 246.19869999999986 0 1 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4682.inp" -scrdir="/scratch/" chk=000201592.chk nprocshared=4 mem=3GB #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 000201592 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 14 12 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 15.9949146 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 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 6 8 4 5 21 6 22 23 24 25 26 27 9 10 28 29 30 31 11 13 12 14 15 32 16 33 17 34 18 35 19 36 20 37 19 38 20 39 40 41 1.4476 1.4507 1.4991 1.5037 1.4926 1.5387 1.55 1.1055 1.5426 1.1071 1.1004 1.1143 1.1019 1.1038 1.1119 1.5162 1.5166 1.1161 1.0989 1.1017 1.102 1.4032 1.4006 1.4011 1.4017 1.3968 1.0887 1.3983 1.0881 1.3979 1.0929 1.3968 1.0915 1.3992 1.0884 1.3984 1.0885 1.398 1.0885 1.3992 1.0886 1.0879 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 6 1 1 1 4 4 5 3 3 3 6 6 22 2 2 2 3 3 24 2 2 2 4 4 26 1 1 1 9 9 10 2 2 2 29 29 30 7 7 11 7 7 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 6 8 8 4 5 21 5 21 21 6 22 23 22 23 23 3 24 25 24 25 25 4 26 27 26 27 27 9 10 28 10 28 28 29 30 31 30 31 31 11 13 13 12 14 14 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 115.1418 105.0884 111.6436 111.7414 104.17 110.3119 109.3925 106.0628 113.2819 113.2128 105.6492 109.9028 111.3067 111.4858 112.0018 106.5601 107.9452 106.7316 112.3974 109.5054 112.8943 107.169 108.451 112.1017 106.2631 112.2363 110.6065 107.0215 105.4483 109.7522 108.2009 111.9178 109.6992 111.5788 115.1258 108.9192 108.6969 108.5146 108.4348 106.8402 119.2297 120.8373 119.9227 120.2003 119.8435 119.9557 119.8719 120.2096 119.9158 119.8526 120.4277 119.7196 119.9491 119.4751 120.5758 120.0049 119.1369 120.858 120.2082 119.8327 119.959 120.174 119.8531 119.9729 120.1713 119.783 120.0456 120.0595 119.9264 120.0138 119.8768 120.0262 120.097 119.9531 120.0327 120.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 1 1 10 10 28 28 1 1 9 9 28 28 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 5 21 9 10 28 3 24 25 3 24 25 4 26 27 4 26 27 29 30 31 29 30 31 6 22 23 6 22 23 6 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 13 11 13 11 13 12 14 12 14 12 14 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 41 165.3095 -81.2528 43.9066 167.1253 -72.1636 49.8027 25.5651 -92.0702 150.7181 -95.7487 146.6159 29.4042 -25.5786 -150.0549 93.3564 95.6712 -28.8051 -145.3938 59.2468 -62.8606 -178.9201 -58.1238 179.7688 63.7093 116.668 -3.7268 -121.5387 0.2276 -120.1671 122.0209 -124.5515 115.0537 -2.7582 -128.2525 -12.4193 106.8905 -16.0294 99.8038 -140.8864 108.7924 -135.3744 -16.0646 15.6434 140.0397 -100.5152 134.997 -100.6066 18.8385 -105.7008 18.6955 138.1406 174.8005 -6.3705 55.5171 -125.6539 -68.8947 109.9343 138.9141 -41.3623 -104.3711 75.3525 18.9865 -161.2899 178.7343 -1.8622 -0.1056 179.2979 -178.7705 1.2101 0.0504 -179.969 179.633 -0.2416 -0.0902 -179.9649 -179.7639 0.3908 -0.0397 -179.885 0.0503 179.9294 -179.355 0.5242 0.1354 -179.8513 -179.9891 0.0242 0.0604 -179.9822 -179.92 0.0374 0.1249 179.9052 179.9674 -0.2523 0.0603 -179.9958 -179.8187 0.1252 -0.0505 -179.965 179.9362 0.0217 -0.1158 179.9404 179.9269 -0.0169 -0.08 179.8345 -179.8601 0.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 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= 11827 LenP2D= 37798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00332 0.00465 0.00591 0.00967 0.01016 0.01445 0.01465 0.01804 0.02038 0.02058 0.02083 0.02093 0.02095 0.02103 0.02105 0.02106 0.02108 0.02110 0.02111 0.02113 0.02115 0.02117 0.02118 0.02157 0.02434 0.03813 0.04424 0.04835 0.04949 0.05697 0.05794 0.06012 0.06074 0.06360 0.06574 0.06651 0.06785 0.07064 0.07398 0.08190 0.08569 0.08682 0.09494 0.10159 0.12938 0.14049 0.15859 0.15959 0.15984 0.15990 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16007 0.16084 0.16112 0.18356 0.19575 0.20241 0.21274 0.21994 0.21995 0.22003 0.22249 0.23238 0.23477 0.23731 0.25056 0.25231 0.26103 0.27224 0.28493 0.30248 0.30827 0.31452 0.31917 0.32105 0.32302 0.32649 0.32879 0.33097 0.33226 0.33341 0.33464 0.33479 0.33509 0.33780 0.34124 0.34627 0.34752 0.34974 0.34980 0.34987 0.34990 0.35007 0.35014 0.35037 0.35179 0.37239 0.40513 0.41679 0.41731 0.41882 0.42212 0.45370 0.45519 0.45539 0.45677 0.45827 0.45881 0.46198 0.46637 RFO step: Lambda=-1.88381939D-08. 1 2 3 0.00443070 0.00000846 0.00000000 0.00000470 0.00000044 0.00000044 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 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 2.80085 2.79530 2.82193 2.82325 2.80272 2.92045 2.98398 2.09114 2.94407 2.08321 2.08881 2.09362 2.08683 2.08423 2.09104 2.89712 2.89146 2.10647 2.11389 2.08658 2.08708 2.67997 2.67581 2.67411 2.68042 2.66824 2.07196 2.67431 2.07497 2.67177 2.06550 2.66531 2.07072 2.67309 2.07115 2.66998 2.07091 2.67110 2.07153 2.67752 2.07109 2.07110 2.07097 1.99122 1.81665 1.98676 1.98068 1.86455 1.94407 1.89642 1.82218 1.96526 1.96859 1.80509 1.92863 1.92344 1.98785 1.92454 1.89319 1.88219 1.90601 1.92375 1.88099 1.97443 1.89520 1.83528 1.93077 1.89852 1.99002 1.91659 1.89081 1.86877 1.93995 1.90240 1.98439 1.88368 1.88277 2.00633 1.90718 1.90222 1.88385 1.88376 1.87632 2.09127 2.11209 2.07867 2.10796 2.09654 2.07857 2.10423 2.08876 2.09014 2.10621 2.08592 2.09106 2.09970 2.07197 2.11148 2.10159 2.07643 2.10516 2.09723 2.09028 2.09566 2.09254 2.09460 2.09604 2.10158 2.08834 2.09327 2.09804 2.09299 2.09216 2.08493 2.09852 2.09972 2.08941 2.09706 2.09672 2.99890 -1.30463 0.87431 2.93340 -1.17294 0.89998 0.45939 -1.58007 2.62249 -1.70580 2.53793 0.45730 -0.67815 -2.83435 1.37399 1.49096 -0.66523 -2.74008 1.04447 -1.07617 -3.12194 -1.02931 3.13324 1.08747 1.72593 -0.40803 -2.50018 -0.33534 -2.46929 1.72173 -2.47672 1.67250 -0.41965 -2.07186 -0.01621 2.07918 -0.06582 1.98983 -2.19796 2.07339 -2.15414 -0.05875 0.63341 2.75133 -1.40643 2.72733 -1.43794 0.68748 -1.42289 0.69503 2.82045 2.89133 -0.30236 0.74173 -2.45195 -1.34610 1.74340 2.10168 -1.02368 -2.07134 1.08649 0.01701 -3.10835 3.08743 -0.06479 -0.00306 3.12790 -3.09292 0.05732 -0.00305 -3.13599 -3.13270 0.01159 -0.00718 3.13711 3.12882 -0.00941 0.00319 -3.13504 0.00472 3.14139 -3.12623 0.01043 0.00580 -3.13876 -3.13850 0.00013 0.00757 -3.13658 3.14031 -0.00384 0.00215 3.14105 3.14033 -0.00396 -0.00023 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0.00003 -0.00004 -0.00009 0.00024 0.00017 0.00012 -0.00009 -0.00022 -0.00014 -0.00026 -0.00040 -0.00032 0.00009 0.00004 0.00007 0.00029 0.00023 0.00026 -0.00016 -0.00004 0.00013 -0.00005 0.00008 0.00024 -0.00020 -0.00008 0.00009 0.00030 0.00033 0.00048 0.00000 0.00003 0.00018 0.00027 0.00030 0.00045 0.00009 0.00014 0.00018 -0.00022 -0.00017 -0.00014 -0.00021 -0.00016 -0.00013 -0.00065 -0.00085 -0.00056 -0.00076 -0.00061 -0.00082 -0.00038 -0.00023 -0.00037 -0.00023 -0.00031 -0.00016 -0.00025 -0.00023 -0.00005 -0.00003 0.00022 0.00014 0.00002 -0.00007 0.00009 0.00011 -0.00006 -0.00004 -0.00008 -0.00007 0.00006 0.00007 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00011 0.00011 -0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00006 0.00007 0.00014 0.00007 0.00003 -0.00015 0.00001 0.00001 -0.00016 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00018 0.00003 -0.00008 -0.00037 -0.00016 0.00008 -0.00007 0.00027 0.00021 -0.00028 -0.00002 0.00004 0.00019 0.00003 0.00002 0.00006 0.00004 -0.00012 0.00014 -0.00014 0.00003 -0.00015 -0.00002 0.00007 0.00012 -0.00003 0.00001 -0.00006 -0.00013 0.00001 0.00029 -0.00011 -0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00017 -0.00017 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00076 -0.00055 -0.00188 -0.00165 -0.00173 -0.00204 -0.00226 -0.00225 -0.00207 -0.00230 -0.00228 0.00032 0.00028 0.00024 0.00042 0.00039 0.00034 0.00033 0.00027 0.00032 0.00014 0.00008 0.00013 -0.00303 -0.00308 -0.00312 -0.00265 -0.00270 -0.00274 -0.00301 -0.00306 -0.00310 0.00350 0.00365 0.00370 0.00295 0.00310 0.00315 0.00336 0.00351 0.00355 0.00152 0.00146 0.00154 0.00142 0.00135 0.00143 0.00161 0.00154 0.00162 -0.00329 -0.00387 -0.00328 -0.00385 -0.00336 -0.00394 0.00040 0.00047 0.00043 0.00050 0.00046 0.00053 -0.00054 -0.00045 0.00003 0.00012 0.00051 0.00061 -0.00006 0.00004 0.00004 0.00008 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00006 -0.00005 -0.00004 -0.00003 0.00000 -0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00003 2.80091 2.79538 2.82207 2.82332 2.80275 2.92030 2.98399 2.09115 2.94391 2.08323 2.08883 2.09359 2.08683 2.08423 2.09103 2.89714 2.89137 2.10648 2.11391 2.08658 2.08708 2.67997 2.67585 2.67413 2.68042 2.66826 2.07194 2.67431 2.07497 2.67174 2.06550 2.66531 2.07072 2.67307 2.07115 2.66998 2.07091 2.67112 2.07154 2.67752 2.07109 2.07110 2.07097 1.99129 1.81682 1.98679 1.98060 1.86418 1.94391 1.89651 1.82211 1.96553 1.96879 1.80481 1.92861 1.92348 1.98804 1.92458 1.89321 1.88224 1.90605 1.92363 1.88114 1.97429 1.89522 1.83513 1.93075 1.89859 1.99014 1.91657 1.89082 1.86871 1.93983 1.90242 1.98468 1.88358 1.88276 2.00634 1.90716 1.90220 1.88389 1.88376 1.87629 2.09144 2.11192 2.07864 2.10798 2.09654 2.07855 2.10424 2.08876 2.09014 2.10622 2.08590 2.09106 2.09972 2.07196 2.11147 2.10159 2.07642 2.10516 2.09724 2.09027 2.09566 2.09254 2.09459 2.09605 2.10157 2.08834 2.09327 2.09804 2.09298 2.09216 2.08492 2.09853 2.09972 2.08940 2.09706 2.09672 2.99850 -1.30539 0.87376 2.93152 -1.17458 0.89825 0.45735 -1.58233 2.62024 -1.70788 2.53563 0.45502 -0.67784 -2.83407 1.37423 1.49138 -0.66485 -2.73973 1.04479 -1.07591 -3.12163 -1.02917 3.13332 1.08760 1.72290 -0.41111 -2.50331 -0.33798 -2.47199 1.71900 -2.47974 1.66944 -0.42276 -2.06836 -0.01256 2.08288 -0.06287 1.99293 -2.19482 2.07675 -2.15063 -0.05520 0.63493 2.75279 -1.40490 2.72875 -1.43658 0.68892 -1.42129 0.69657 2.82207 2.88803 -0.30623 0.73846 -2.45581 -1.34946 1.73946 2.10208 -1.02321 -2.07092 1.08699 0.01746 -3.10782 3.08690 -0.06524 -0.00303 3.12802 -3.09242 0.05793 -0.00311 -3.13595 -3.13266 0.01168 -0.00721 3.13712 3.12880 -0.00940 0.00324 -3.13496 0.00472 3.14139 -3.12632 0.01035 0.00580 -3.13874 -3.13855 0.00010 0.00762 -3.13652 3.14025 -0.00388 0.00212 3.14105 3.14027 -0.00399 -0.00024 3.13830 -3.13690 0.00164 -0.00035 3.14054 -3.13899 0.00189 -0.00590 3.13875 3.13824 -0.00029 -0.00358 3.13872 3.14068 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.018537 0.004431 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.567415e-07 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 6 8 4 5 21 6 22 23 24 25 26 27 9 10 28 29 30 31 11 13 12 14 15 32 16 33 17 34 18 35 19 36 20 37 19 38 20 39 40 41 1.4821 1.4792 1.4933 1.494 1.4831 1.5454 1.5791 1.1066 1.5579 1.1024 1.1054 1.1079 1.1043 1.1029 1.1065 1.5331 1.5301 1.1147 1.1186 1.1042 1.1044 1.4182 1.416 1.4151 1.4184 1.412 1.0964 1.4152 1.098 1.4138 1.093 1.4104 1.0958 1.4145 1.096 1.4129 1.0959 1.4135 1.0962 1.4169 1.096 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 5 6 1 1 1 4 4 5 3 3 3 6 6 22 2 2 2 3 3 24 2 2 2 4 4 26 1 1 1 9 9 10 2 2 2 29 29 30 7 7 11 7 7 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 6 8 8 4 5 21 5 21 21 6 22 23 22 23 23 3 24 25 24 25 25 4 26 27 26 27 27 9 10 28 10 28 28 29 30 31 30 31 31 11 13 13 12 14 14 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 114.0887 104.0861 113.8332 113.4848 106.8308 111.3873 108.657 104.4033 112.6009 112.7917 103.4241 110.5023 110.205 113.8957 110.268 108.4717 107.8414 109.2062 110.2226 107.7729 113.1266 108.5869 105.154 110.625 108.7771 114.0198 109.8127 108.3353 107.0726 111.1511 108.9997 113.6974 107.9271 107.8748 114.9541 109.2732 108.989 107.9365 107.9317 107.5053 119.821 121.0138 119.0991 120.7775 120.1229 119.0931 120.5636 119.6772 119.7563 120.6769 119.5141 119.8088 120.3039 118.7153 120.9789 120.412 118.9709 120.6168 120.1625 119.7645 120.0724 119.8939 120.0115 120.0944 120.4114 119.6529 119.9355 120.2086 119.9194 119.8719 119.4579 120.2365 120.3053 119.7142 120.1526 120.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 1 1 10 10 28 28 1 1 9 9 28 28 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 5 21 9 10 28 3 24 25 3 24 25 4 26 27 4 26 27 29 30 31 29 30 31 6 22 23 6 22 23 6 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 13 11 13 11 13 12 14 12 14 12 14 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 171.8241 -74.7496 50.0941 168.0716 -67.2043 51.5653 26.3209 -90.5312 150.2577 -97.7353 145.4126 26.2015 -38.8553 -162.3961 78.7239 85.4258 -38.115 -156.995 59.8435 -61.6601 -178.8742 -58.9749 179.5215 62.3074 98.8885 -23.3782 -143.25 -19.2134 -141.4802 98.6481 -141.9059 95.8274 -24.0444 -118.7089 -0.9288 119.1284 -3.7713 114.0088 -125.934 118.7965 -123.4234 -3.3662 36.2918 157.6397 -80.5828 156.2644 -82.3877 39.3899 -81.5258 39.8221 161.5997 165.6608 -17.324 42.4981 -140.4867 -77.1258 99.8895 120.4175 -58.6523 -118.6792 62.251 0.9743 -178.0955 176.897 -3.712 -0.1755 179.2155 -177.2114 3.2844 -0.175 -179.6791 -179.4905 0.6642 -0.4113 179.7434 179.2684 -0.5391 0.183 -179.6245 0.2705 179.9884 -179.12 0.5978 0.3322 -179.8375 -179.823 0.0073 0.4335 -179.7128 179.9263 -0.22 0.1235 179.9689 179.9278 -0.2267 -0.0133 179.8115 -179.7303 0.0946 -0.0211 179.9385 -179.8512 0.1083 -0.3372 179.8381 179.8095 -0.0152 -0.2051 179.8353 179.9494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 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0.81389 0.75756 0.38003 0.80680 0.86975 0.92812 0.12701 -0.06043 -0.26629 1.17434 0.81400 0.75127 0.53556 0.89111 0.87100 0.87358 0.09462 0.14704 0.24563 1.17435 0.81403 0.75091 0.54089 0.81038 0.89279 0.93161 0.21448 0.14318 0.18581 1.17435 0.81399 0.75147 0.55321 0.92020 0.84983 0.85876 0.22198 0.10385 0.17649 1.17435 0.81398 0.75251 0.54031 0.80047 0.88930 0.94105 0.17249 0.07783 0.19305 1.17438 0.81410 0.75498 0.50935 0.90457 0.85654 0.86157 0.17634 0.08210 0.10108 1.17438 0.81412 0.75517 0.51378 0.80000 0.88587 0.93650 0.19855 0.05722 0.09563 1.17438 0.81410 0.75470 0.51122 0.88892 0.86240 0.87041 0.01225 0.14181 0.19240 1.17438 0.81411 0.75556 0.51656 0.79601 0.89150 0.93489 0.17853 0.08675 0.08435 1.17439 0.81414 0.75523 0.52159 0.89449 0.86771 0.85929 0.08522 0.18068 0.09620 1.17439 0.81414 0.75541 0.52631 0.80449 0.90101 0.91534 0.21664 0.16655 -0.02783 0.52007 0.23648 0.50808 0.24395 0.51705 0.25412 0.50909 0.24760 0.51676 0.27118 0.51632 0.26888 0.51462 0.25772 0.51414 0.26532 0.51881 0.28221 0.51510 0.25676 0.51501 0.25643 0.52054 0.23602 0.52050 0.23447 0.51190 0.20534 0.51432 0.22368 0.52008 0.25274 0.51986 0.25068 0.52003 0.25204 0.51939 0.25009 0.52006 0.25056 0.51942 0.24836 -0.2962 2.1383 -0.7040 2.2706 -119.1444 -115.3081 -110.5781 5.8416 4.3427 -2.6626 -4.1342 -0.2979 4.4321 5.8416 4.3427 -2.6626 -62.2707 26.1743 10.0693 -50.3607 32.6281 6.0792 -14.3409 6.8357 27.0488 0.8760 -5032.0126 -2838.8737 -889.4728 -17.9517 105.7974 -286.0095 238.2321 37.1265 284.2809 -1218.6879 -949.7825 -591.6304 78.2872 0.4057 -106.7709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.528630 0.000000 1.482146 2.483597 0.000000 2.431374 2.424069 1.545437 0.000000 2.529249 1.493300 1.579052 2.468971 0.000000 3.229773 1.494000 2.435869 1.557935 2.355406 0.000000 1.479211 4.491302 2.484852 3.792642 3.166325 4.540962 0.000000 4.678953 1.483137 3.359559 3.161801 2.493894 2.489529 5.567801 0.000000 2.422804 5.564538 3.779055 4.841868 4.373440 5.442195 1.533088 6.806998 0.000000 2.482461 5.358671 3.052999 4.343237 4.002259 5.424395 1.530097 6.157688 2.564589 0.000000 3.745314 6.840399 5.009659 6.173319 5.549773 6.825653 2.554214 8.023288 1.418180 3.012662 0.000000 3.585011 5.772861 3.732340 5.141859 4.347636 6.145853 2.561161 6.335260 3.650470 1.415080 3.799776 0.000000 2.733008 5.600504 4.164716 4.865827 4.698472 5.231126 2.567558 6.983753 1.415978 3.786805 2.443237 4.974186 0.000000 3.058066 6.180847 3.711732 4.641082 4.989133 5.948222 2.555677 6.945235 3.168727 1.418419 3.522989 2.442594 4.175105 0.000000 4.868810 7.925863 6.230997 7.269673 6.726627 7.819474 3.857248 9.196494 2.457915 4.387481 1.411971 5.180229 2.824865 4.701476 0.000000 4.765557 6.881896 4.795651 6.058922 5.532137 7.213642 3.864755 7.255514 4.844581 2.459397 4.802347 1.415184 6.175461 2.826882 6.096227 0.000000 4.140249 6.886932 5.574751 6.197830 6.045811 6.475898 3.865564 8.307730 2.454439 4.949442 2.819138 6.093590 1.413841 5.204386 2.442426 7.226265 0.000000 4.375036 7.221057 4.772027 5.631624 6.043342 7.038282 3.855132 7.787736 4.487601 2.454920 4.583585 2.820526 5.546126 1.410420 5.692717 2.447119 6.489014 0.000000 5.032338 7.951435 6.472759 7.285616 6.943151 7.674269 4.375869 9.327636 2.843856 5.199359 2.449832 6.186201 2.453598 5.432400 1.414540 7.200084 1.413488 6.560300 0.000000 5.086929 7.536801 5.238402 6.274531 6.280522 7.612487 4.371385 7.932922 5.186529 2.841350 5.135171 2.447875 6.416619 2.451087 6.322548 1.412890 7.398468 1.416883 7.365752 0.000000 2.114387 3.245906 1.106582 2.219764 2.252046 3.349145 2.656927 3.750032 4.116385 2.628710 5.155404 3.057980 4.783818 3.231970 6.478778 3.920651 6.187089 4.050363 6.922219 4.349099 0.000000 2.441813 3.390063 2.190213 1.102386 3.358411 2.243612 3.877992 4.226478 4.671508 4.415890 6.006427 5.440886 4.521647 4.429683 6.988131 6.313532 5.760757 5.456873 6.889000 6.321872 2.806886 0.000000 3.316523 2.854714 2.188646 1.105352 3.045428 2.200467 4.545448 3.056811 5.726815 4.798190 6.990781 5.421978 5.878584 4.987808 8.154737 6.139428 7.223749 5.751158 8.261347 6.288742 2.391294 1.791425 0.000000 2.479206 2.132108 2.188343 3.152199 1.107896 2.856052 2.878442 3.362935 3.803859 4.037458 4.955422 4.471518 4.024849 5.128376 6.020182 5.795493 5.283788 6.310639 6.163985 6.598292 2.973684 3.823964 3.942390 0.000000 3.289328 2.142308 2.254475 3.286754 1.104303 3.285211 3.567154 2.552223 4.899181 4.121914 5.900080 4.093618 5.456711 5.232262 7.154136 5.183244 6.795788 6.117668 7.547422 6.101618 2.442189 4.244024 3.592063 1.796344 0.000000 4.267098 2.146937 3.416419 2.245545 3.325325 1.102926 5.617318 2.612438 6.502439 6.428593 7.896494 7.129340 6.212910 6.855167 8.863174 8.121899 7.404120 7.874427 8.652744 8.460833 4.205463 2.789453 2.489295 3.884236 4.126671 0.000000 3.132468 2.126193 2.843151 2.195492 2.738994 1.106529 4.429849 3.395723 5.041578 5.543772 6.446184 6.409898 4.580415 6.072015 7.289540 7.582774 5.708048 7.291658 6.979454 7.973288 3.904453 2.477896 3.093676 2.808464 3.798545 1.791281 0.000000 2.122319 4.203468 2.675209 4.130893 2.772051 4.605198 1.114696 5.234728 2.155213 2.151922 2.953142 2.601032 3.135235 3.451066 4.230606 4.014392 4.361079 4.606471 4.807561 4.834123 2.871499 4.466453 4.859180 2.322635 2.959807 5.700402 4.529817 0.000000 4.689293 2.202478 3.239565 2.963272 2.836963 2.824603 5.584503 1.118623 6.935543 5.913160 8.121854 6.040705 7.231636 6.558521 9.366321 6.788717 8.607635 7.247095 9.586802 7.357099 3.346189 4.021710 2.497090 3.882964 2.783767 2.906054 3.879723 5.382341 0.000000 5.199890 2.121313 3.915117 4.065709 2.758246 3.433407 5.848210 1.104172 7.115464 6.406411 8.226881 6.369507 7.412620 7.349155 9.420958 7.281215 8.722178 8.146944 9.647026 8.121093 4.185616 5.153176 3.993679 3.507738 2.416204 3.659450 4.212171 5.320823 1.797575 0.000000 5.484557 2.117890 4.236347 3.712341 3.433867 2.753431 6.496019 1.104436 7.649302 7.156119 8.919940 7.408609 7.672424 7.873909 10.034184 8.325435 8.946183 8.735728 10.051201 8.947665 4.713304 4.675075 3.557724 4.183111 3.616670 2.438448 3.598748 6.205581 1.797733 1.781180 0.000000 4.138708 7.136965 5.205966 6.504838 5.739500 7.263485 2.750431 8.183745 2.180170 2.714440 1.096434 3.149530 3.437439 3.309399 2.175441 4.000834 3.915498 4.126495 3.441236 4.424861 5.132944 6.441666 7.204084 5.256954 5.897566 8.345493 7.028625 3.010437 8.196795 8.297547 9.154291 0.000000 3.834258 5.502980 3.844252 5.354321 4.041227 6.121546 2.762434 6.035334 3.870994 2.176931 4.024666 1.098026 5.168254 3.437682 5.384226 2.180213 6.285882 3.918549 6.382554 3.441720 3.300675 5.815650 5.678485 4.070495 3.605524 7.124064 6.377306 2.332757 5.875643 5.899331 7.128654 3.386749 0.000000 2.322927 4.836138 3.634520 4.070916 4.158653 4.301710 2.754810 6.250942 2.164917 4.074500 3.428024 5.297288 1.093013 4.447424 3.917793 6.527066 2.187343 5.851486 3.448976 6.761765 4.431976 3.696064 5.133302 3.557796 5.064652 5.229579 3.575225 3.302653 6.535565 6.783041 6.844626 4.332496 5.473693 0.000000 2.899466 6.230884 3.798187 4.458598 5.183411 5.754175 2.741465 7.120049 3.013306 2.172166 3.541484 3.431300 3.692855 1.095776 4.530647 3.922615 4.645014 2.182714 5.010242 3.447879 3.574535 4.001370 4.913115 5.259073 5.636038 6.619380 5.749089 3.808312 6.783175 7.651878 7.957042 3.641805 4.336607 3.892693 0.000000 5.853961 8.903892 7.170004 8.271579 7.647931 8.860834 4.728095 10.134379 3.447816 5.039698 2.175176 5.645817 3.920854 5.306404 1.096006 6.403016 3.437818 6.104972 2.180800 6.612062 7.322313 8.006776 9.117645 6.948746 7.982970 9.915706 8.360232 5.028779 10.281131 10.300759 11.006952 2.500261 5.839905 5.013750 5.239513 0.000000 5.671380 7.427266 5.553878 6.845693 6.089316 7.921636 4.740518 7.655297 5.740564 3.449968 5.610207 2.180619 7.101832 3.922753 6.876398 1.095877 8.138500 3.442019 8.048323 2.179444 4.643288 7.209929 6.850935 6.377278 5.561344 8.807751 8.351761 4.692204 7.179058 7.541859 8.740487 4.717300 2.509153 7.464573 5.018473 7.089624 0.000000 4.754412 7.205088 6.135379 6.538790 6.560065 6.660061 4.741481 8.662957 3.444373 5.895139 3.915334 7.086419 2.175820 6.086301 3.437254 8.234781 1.096209 7.386253 2.178549 8.367518 6.860445 6.023853 7.594935 5.786583 7.406157 7.490572 5.773297 5.224386 9.025787 9.141600 9.188651 5.011681 7.269477 2.518832 5.416543 4.346172 9.165624 0.000000 5.085645 7.982988 5.521453 6.167576 6.902619 7.640609 4.729947 8.537692 5.202859 3.446563 5.277406 3.916499 6.113660 2.175422 6.233822 3.439967 6.951240 1.095975 7.012419 2.180726 4.840277 5.841045 6.227262 7.197707 7.052466 8.403375 7.882334 5.578617 7.938732 8.981825 9.429041 4.907364 5.014521 6.396606 2.515155 6.607495 4.347719 7.779355 0.000000 6.094053 8.942878 7.540220 8.295447 7.983280 8.630810 5.471747 10.343846 3.939836 6.263774 3.443719 7.225111 3.447291 6.428833 2.182539 8.191175 2.182327 7.495180 1.095980 8.313478 8.010594 7.851673 9.285749 7.168008 8.601545 9.578155 7.874261 5.877935 10.635056 10.664817 11.032995 4.346842 7.415122 4.357580 5.965811 2.515647 9.020045 2.513567 7.874386 0.000000 6.147913 8.483449 6.225187 7.183469 7.267007 8.560320 5.467288 8.770282 6.248745 3.937258 6.111054 3.442447 7.471809 3.443725 7.229580 2.180095 8.408351 2.183483 8.309598 1.095910 5.279121 7.223426 7.088633 7.639926 7.026291 9.358715 8.975661 5.908894 8.115164 8.938806 9.773903 5.347528 4.348514 7.826944 4.354282 7.421715 2.512873 9.376216 2.512907 9.215724 0.000000 0.3857402 0.2471827 0.1701486 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= 237 237 237 237 237 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 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= 11786 LenP2D= 37605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.62D-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= 236 236 237 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.016619245917 -827.127534404646 -0.110915158730 -827.312240477343 -0.184706072697 -827.314248030861 -0.002007553518 -827.324356386724 -0.010108355863 -827.324868527601 -0.000512140877 -827.324898576136 -0.000030048535 -827.324905537216 -0.000006961080 -827.324951235611 -0.000045698395 -827.324956718778 -0.000005483167 -827.324955653162 0.000001065616 -827.324956946625 -0.000001293463 -827.324956950327 -0.000000003702 -827.324956950694 -0.000000000367 -827.324956950758 -0.000000000065 -827.324956950781 -0.000000000023 -827.324956951 16 8.237608229689e+02 -4.931919946226e+03 1.776979093907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16543940e-01 8.41272328e-01 -2.76959025e-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 7 6 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 -0.006056515 -0.005311630 0.008816690 0.002100337 0.017497851 -0.006479960 0.000251096 -0.000735895 0.005543516 0.002275625 0.008583188 0.005121685 0.007411284 -0.012116793 -0.000350740 0.006135840 -0.016473967 0.003262812 0.004646605 -0.003455246 0.002291270 0.005994306 -0.012087460 -0.000691761 0.001917370 0.003261022 -0.006658132 0.004784896 -0.007792569 -0.008592573 -0.001741542 0.001844990 -0.003563856 0.000202260 -0.001203990 -0.003137042 0.010212682 0.000825310 0.006339784 0.002016229 -0.002810676 0.008604979 -0.008638336 -0.001541727 -0.005132057 -0.004382703 0.004239080 -0.009187565 0.001415380 -0.004895489 0.006666614 -0.000781809 0.003244113 0.008634256 -0.006010584 -0.008091057 0.003810544 -0.005487420 0.009214820 -0.001462014 0.001485503 0.001946645 -0.000432106 -0.000478149 0.000461971 -0.004035977 0.001302592 0.002971519 -0.001043816 -0.004395692 0.004868771 0.001639764 0.004721423 0.001422107 -0.001513952 0.002075145 -0.000891307 -0.003820292 -0.001528486 0.003654399 0.001432551 -0.005487873 0.002226533 -0.001272001 -0.004679096 0.009940934 0.001138407 -0.000499180 0.000059511 -0.001953201 0.001474985 0.000765595 0.000887106 -0.001541480 0.003032556 -0.003600630 0.002184536 -0.003567079 -0.004788395 -0.000601588 0.000548509 -0.001313058 0.001297640 -0.000913846 0.001909723 -0.004617570 -0.001099782 -0.002264983 -0.001713119 0.002203103 -0.004427830 0.001431180 -0.002919203 0.004008461 -0.000862284 0.002638360 0.004127714 -0.003341323 -0.004166107 0.001852498 -0.002492162 0.004622938 -0.000366435 0.017497851 0.004952413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.336511093106 -827.336509624931 0.000001468175 -827.336432947553 0.000076677379 -827.336434391648 -0.000001444095 -827.336435925353 -0.000001533705 -827.336437655332 -0.000001729979 -827.336437714359 -0.000000059027 -827.336437715937 -0.000000001578 -827.336437716007 -0.000000000069 -827.336437716047 -0.000000000040 -827.336437716 10 8.229912695778e+02 -4.902411415264e+03 1.762683814094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759669 -13.983593 -9.957350 -9.943129 -9.915072 -9.912496 -9.911511 -9.910963 -9.910479 -9.910319 -9.910052 -9.909118 -9.908251 -9.905540 -9.900429 -9.899714 -9.899148 -9.898483 -9.893989 -9.889853 -0.929079 -0.839404 -0.782080 -0.769155 -0.715658 -0.687006 -0.677556 -0.670791 -0.665850 -0.646537 -0.618243 -0.597916 -0.550854 -0.545349 -0.534644 -0.518234 -0.514873 -0.501925 -0.465758 -0.458467 -0.448146 -0.435299 -0.421254 -0.408009 -0.403234 -0.394671 -0.392691 -0.383973 -0.377492 -0.373879 -0.372861 -0.365298 -0.362704 -0.348310 -0.330655 -0.326263 -0.318674 -0.314763 -0.314612 -0.309623 -0.303228 -0.301402 -0.297868 -0.291986 -0.289304 -0.258021 -0.232268 -0.229780 -0.218286 -0.213232 -0.205833 -0.156208 -0.046557 -0.042947 -0.033099 -0.027584 0.060600 0.071837 0.080571 0.085230 0.095726 0.101303 0.103692 0.109534 0.112079 0.114471 0.120146 0.128247 0.129774 0.137143 0.138950 0.141081 0.147562 0.148941 0.154349 0.161190 0.162326 0.165180 0.171716 0.177650 0.181108 0.193654 0.197045 0.204474 0.213590 0.216892 0.219871 0.226668 0.236793 0.238642 0.247600 0.252596 0.255362 0.256878 0.275099 0.276707 0.281610 0.284080 0.291604 0.293760 0.298181 0.306131 0.316746 0.319648 0.322768 0.329200 0.334782 0.346416 0.351296 0.355792 0.357392 0.360699 0.368172 0.370142 0.373770 0.376879 0.384705 0.386688 0.393076 0.398302 0.402733 0.406610 0.415420 0.418604 0.424318 0.426484 0.433303 0.434676 0.447279 0.451633 0.459528 0.463887 0.474650 0.475994 0.493544 0.501157 0.512147 0.515385 0.530479 0.548682 0.558826 0.579853 0.589532 0.611265 0.620031 0.625877 0.632190 0.639511 0.653664 0.676312 0.683132 0.707397 0.713512 0.724856 0.745435 0.748799 0.776419 0.801748 0.833057 0.855517 0.875414 0.895045 0.904553 0.910426 0.921657 0.928141 0.932194 0.940330 0.960161 0.973155 0.981520 1.005682 1.012618 1.026327 1.039790 1.055211 1.060491 1.072257 1.079107 1.086255 1.104314 1.116562 1.123702 1.142224 1.165860 1.170554 1.190270 1.211157 1.217275 1.228578 1.240880 1.267199 1.304028 1.327623 1.353155 1.399999 1.417497 1.462381 1.503125 1.514078 1.548253 1.828674 22.297611 22.386492 22.481829 22.537911 22.554824 22.559370 22.563792 22.572591 22.601008 22.634846 22.647016 22.655091 22.674653 22.677249 22.694130 22.705876 22.777237 22.786741 31.536290 41.581400 29.117174 22.049757 15.957711 15.959419 15.954279 15.957187 15.958123 15.955778 15.955762 15.955315 15.954592 15.955866 15.957907 15.954372 15.955736 15.956010 15.956009 15.954565 15.954474 15.956480 2.410258 1.693633 1.511804 1.496128 1.561010 1.611104 1.604812 1.629574 1.617170 1.489445 1.534351 1.602811 1.429592 1.469694 1.494568 1.480273 1.472339 1.432565 1.022525 1.105370 1.139583 1.208505 1.273120 1.339990 1.171708 1.226835 1.349035 1.323296 1.243836 1.298780 1.307220 1.197393 1.259910 1.110807 1.313102 1.024881 1.357372 1.272575 1.341088 1.247292 1.333009 1.326690 1.268769 1.388182 1.427633 2.006325 1.212177 1.199350 1.142847 1.328759 2.032585 1.777440 1.466962 1.370341 1.394372 1.424747 1.832039 1.324675 1.355562 1.353507 1.343766 1.327303 1.237879 1.445633 1.315001 1.338617 1.350441 1.219835 1.152920 1.143137 1.201033 1.166387 1.252497 1.212537 1.353750 1.386317 1.511129 1.370872 1.349474 1.316985 1.263287 1.307511 1.458062 1.530878 1.259141 1.224402 1.361661 1.023283 1.324773 1.330391 1.388162 1.295370 1.374412 1.300439 1.359137 1.287341 1.335125 1.569147 1.648135 1.356443 1.375502 1.346491 1.434542 1.380487 1.557515 1.858249 1.627673 1.572003 1.778922 1.812089 1.693311 1.767044 1.893326 1.918416 1.638630 1.873337 2.222280 1.758638 2.036733 1.984793 1.837354 1.767202 1.917809 1.791977 1.800554 1.782123 1.895361 2.242707 2.037148 2.107711 2.116425 1.886745 1.944718 2.119861 1.774821 1.735092 2.105655 1.908246 2.080242 1.921120 1.848211 1.780055 2.238970 2.544396 2.541141 2.573465 2.192220 2.646799 2.205844 2.080361 1.956334 2.686022 2.286515 2.715892 2.422241 2.423490 2.452883 2.376799 2.400496 2.616873 2.743393 2.817512 2.951278 2.892260 2.910094 2.907238 2.940849 2.699554 2.902893 2.939849 2.881874 2.970295 2.918797 3.009282 2.976738 2.916770 2.945416 2.852520 2.626853 2.828057 2.747699 2.684696 2.696883 2.697214 2.613562 2.697749 2.795604 2.673986 2.706430 2.770138 2.640925 2.920818 2.901705 2.869602 2.812548 2.949551 3.055733 2.973967 2.942657 3.376453 3.528138 5.236069 57.408624 57.405864 57.408890 57.410047 57.405331 57.397190 57.405195 57.407304 57.410536 57.395877 57.400356 57.395390 57.394117 57.373981 57.394938 57.393145 57.381961 57.381888 80.072288 105.843081 8.229912695778D+02 PT7872.800S Fri Nov 3 20:03:00 2017 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 N C 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 -0.329986 -0.078909 0.018837 -0.517750 -0.459271 -0.410200 -0.299522 -0.639801 0.396081 0.469181 -0.398142 -0.458430 -0.424127 -0.355342 -0.235010 -0.231227 -0.222577 -0.232633 -0.248943 -0.246452 0.243454 0.247977 0.228833 0.243308 0.212056 0.214797 0.227661 0.220537 0.198977 0.228142 0.228562 0.243436 0.245025 0.282758 0.262003 0.227182 0.229454 0.227931 0.230521 0.229382 0.232228 0.00000 -9.91250 -9.91151 -9.91096 -9.91048 -9.91032 -9.91005 -9.90912 -9.90825 -9.90554 -9.90043 -9.89971 -9.89915 -9.89848 -9.89399 -9.88985 -0.92908 -0.83940 -0.78208 -0.76916 -0.71566 -0.68701 -0.67756 -0.67079 -0.66585 -0.64654 -0.61824 -0.59792 -0.55085 -0.54535 -0.53464 -0.51823 -0.51487 -0.50192 -0.46576 -0.45847 -0.44815 -0.43530 -0.42125 -0.40801 -0.40323 -0.39467 -0.39269 -0.38397 -0.37749 -0.37388 -0.37286 -0.36530 -0.36270 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85931 0.94279 0.93773 1.01489 1.23797 1.14931 0.24905 0.40927 0.38378 1.15947 0.83082 0.84127 0.72394 0.93420 1.14061 0.91420 0.10200 0.31387 0.09534 1.17450 0.81397 0.74733 0.54795 0.80555 0.85535 0.86694 0.00262 0.10697 0.05844 1.17429 0.81418 0.72658 0.63254 0.86952 0.90292 0.89411 0.11458 0.18216 0.19727 1.17436 0.81414 0.73397 0.64355 0.79415 0.92896 0.90404 0.08488 0.22834 0.14243 1.17437 0.81419 0.73538 0.62723 0.91592 0.92097 0.78430 0.20896 0.16654 0.08580 1.17440 0.81383 0.73486 0.67490 0.79593 0.89735 0.87096 0.06512 0.07429 0.17773 1.17431 0.81434 0.73483 0.68257 0.88617 0.86135 0.92330 0.17554 0.15865 0.22256 1.17440 0.81391 0.75360 0.43510 0.89369 0.85321 0.83524 -0.15856 0.00474 0.02630 1.17440 0.81391 0.75548 0.39966 0.80182 0.86548 0.91875 0.11589 -0.04744 -0.27055 1.17438 0.81402 0.75071 0.55557 0.89588 0.88064 0.83975 0.08941 0.13818 0.24947 1.17439 0.81404 0.75094 0.55958 0.80641 0.88187 0.92389 0.23186 0.14428 0.16596 1.17438 0.81401 0.75162 0.56486 0.93158 0.85430 0.82696 0.22576 0.09582 0.18446 1.17439 0.81399 0.75335 0.55408 0.79007 0.88260 0.93868 0.16544 0.08022 0.20019 1.17441 0.81413 0.75472 0.52266 0.91402 0.86167 0.82888 0.16844 0.05696 0.13413 1.17441 0.81415 0.75475 0.52440 0.79636 0.87651 0.93136 0.17261 0.07407 0.10612 1.17442 0.81413 0.75434 0.52466 0.89547 0.87076 0.83681 -0.00283 0.14290 0.20816 1.17442 0.81414 0.75520 0.53091 0.79875 0.88033 0.92535 0.20472 0.07819 0.06696 1.17442 0.81416 0.75492 0.53498 0.89930 0.87462 0.82820 0.06178 0.16445 0.14129 1.17443 0.81416 0.75540 0.54086 0.80063 0.89191 0.90741 0.21321 0.16536 -0.02072 0.51866 0.24423 0.50889 0.24757 0.51406 0.26848 0.51280 0.23955 0.51584 0.28272 0.51693 0.25284 0.51556 0.25698 0.51418 0.27806 0.51156 0.29738 0.51382 0.25469 0.51365 0.26026 0.51564 0.24043 0.51591 0.25043 0.51234 0.21168 0.51344 0.23022 0.51642 0.25994 0.51606 0.25741 0.51640 0.26025 0.51585 0.25753 0.51619 0.25787 0.51578 0.25564 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 N C 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 -0.316505 -0.055719 0.020378 -0.508161 -0.448821 -0.433658 -0.279374 -0.633619 0.368365 0.472594 -0.388014 -0.453227 -0.423757 -0.353010 -0.230028 -0.224763 -0.218818 -0.228951 -0.248126 -0.242649 0.237108 0.243538 0.217462 0.247648 0.201436 0.230237 0.227459 0.207761 0.191060 0.231483 0.226091 0.243927 0.233664 0.275985 0.256334 0.223648 0.226536 0.223350 0.226617 0.225938 0.228579 0.00000 -6.13975953e-02 8.42284630e-01 -2.75831658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1561 2.1409 -0.7011 2.2581 -115.4721 -114.4059 -113.0061 4.5807 2.7963 -4.7713 -1.1773 -0.1112 1.2886 4.5807 2.7963 -4.7713 -45.8730 21.7685 3.3128 -50.5452 31.4662 16.0911 -10.9685 12.6761 23.2073 -3.1154 -4933.1065 -2930.6274 -908.8249 -44.3180 139.3592 -291.8556 283.1655 73.5078 367.9687 -1248.4338 -986.1634 -609.2480 104.6920 13.2972 -108.4545 0 -827.3364377 7.719E-9 6.995E-6 -0.8753274,-0.0826928,0.9580203,3.4056071,2.0790013,-3.5473528 C01 [X(C18H21N1O1)] -0.0613976 0.8422846 -0.2758317 @ 0.000002554 0.000005473 0.000033248 -0.000009644 -0.000023981 -0.000015088 0.000011646 0.000017023 -0.000007177 0.000018673 0.000010127 -0.000011909 0.000000943 0.000000597 -0.000013024 -0.000001058 0.000016215 -0.000004146 -0.000017801 -0.000015197 -0.000014744 -0.000001880 0.000011523 -0.000002613 0.000006318 0.000008546 0.000008166 0.000002266 -0.000009446 0.000006551 -0.000006787 -0.000005277 0.000001907 -0.000004921 0.000009696 -0.000000526 0.000002956 -0.000006750 -0.000008992 -0.000002819 -0.000000051 -0.000006198 0.000002053 -0.000001454 -0.000000849 0.000003312 -0.000001609 0.000000045 -0.000002907 0.000001312 -0.000004934 0.000004376 -0.000002494 -0.000000789 0.000003652 0.000000631 0.000003868 -0.000002116 -0.000001100 0.000003207 -0.000005025 0.000002115 -0.000000515 -0.000012245 0.000000703 0.000002314 -0.000006211 -0.000004453 0.000003807 0.000007024 -0.000001773 0.000007965 0.000007601 0.000002199 0.000008532 -0.000001037 -0.000007493 0.000000238 -0.000002837 -0.000004155 0.000000238 -0.000002290 0.000002650 0.000002820 0.000005758 0.000002012 0.000000578 -0.000001875 -0.000000725 0.000000740 -0.000000823 0.000001742 -0.000000603 0.000000927 -0.000000240 0.000002932 -0.000002221 -0.000001706 -0.000000585 0.000002050 0.000001461 -0.000000938 -0.000000092 0.000000711 0.000002125 0.000001408 -0.000001446 0.000000914 -0.000001370 -0.000000929 0.000000735 0.000001666 0.000000976 0.000002121 0.000000295 -0.000001911 0.000000693 0.000002716 -0.000000724 -0.000000285 -0.000002233 -0.000002800 0.000000172 246.19869999999986 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000201592 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5630.inp" -scrdir="/scratch/" chk=000201592-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201592 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 14 12 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 15.9949146 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 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000073 0.122771 0.026968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.914739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.3999323505 242 564 242 72 72 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 0 246.19869999999986 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.528630 0.000000 1.482146 2.483597 0.000000 2.431374 2.424069 1.545437 0.000000 2.529249 1.493300 1.579053 2.468971 0.000000 3.229774 1.494000 2.435870 1.557935 2.355407 0.000000 1.479211 4.491302 2.484852 3.792641 3.166325 4.540963 0.000000 4.678954 1.483137 3.359560 3.161801 2.493894 2.489529 5.567801 0.000000 2.422804 5.564537 3.779055 4.841868 4.373439 5.442195 1.533088 6.806998 0.000000 2.482460 5.358671 3.052999 4.343236 4.002259 5.424395 1.530096 6.157687 2.564589 0.000000 3.745313 6.840399 5.009658 6.173319 5.549772 6.825653 2.554214 8.023288 1.418180 3.012662 0.000000 3.585010 5.772861 3.732339 5.141859 4.347635 6.145853 2.561161 6.335260 3.650471 1.415080 3.799776 0.000000 2.733008 5.600504 4.164716 4.865826 4.698472 5.231126 2.567559 6.983753 1.415978 3.786805 2.443237 4.974186 0.000000 3.058066 6.180846 3.711731 4.641082 4.989133 5.948222 2.555677 6.945235 3.168727 1.418418 3.522989 2.442594 4.175105 0.000000 4.868810 7.925863 6.230996 7.269673 6.726627 7.819474 3.857248 9.196495 2.457915 4.387481 1.411971 5.180229 2.824866 4.701475 0.000000 4.765556 6.881896 4.795651 6.058922 5.532136 7.213642 3.864755 7.255514 4.844581 2.459397 4.802346 1.415184 6.175461 2.826882 6.096226 0.000000 4.140249 6.886932 5.574750 6.197830 6.045811 6.475898 3.865564 8.307731 2.454439 4.949442 2.819138 6.093589 1.413841 5.204385 2.442426 7.226265 0.000000 4.375035 7.221056 4.772026 5.631624 6.043342 7.038282 3.855132 7.787736 4.487602 2.454920 4.583585 2.820525 5.546127 1.410421 5.692717 2.447119 6.489014 0.000000 5.032338 7.951436 6.472758 7.285616 6.943151 7.674269 4.375870 9.327637 2.843856 5.199359 2.449832 6.186200 2.453598 5.432400 1.414540 7.200083 1.413487 6.560300 0.000000 5.086928 7.536801 5.238401 6.274530 6.280522 7.612487 4.371384 7.932922 5.186530 2.841350 5.135171 2.447874 6.416619 2.451087 6.322547 1.412890 7.398467 1.416882 7.365752 0.000000 2.114386 3.245906 1.106581 2.219764 2.252046 3.349145 2.656927 3.750032 4.116385 2.628709 5.155403 3.057979 4.783818 3.231970 6.478777 3.920651 6.187089 4.050363 6.922219 4.349098 0.000000 2.441813 3.390063 2.190213 1.102387 3.358411 2.243613 3.877992 4.226478 4.671508 4.415889 6.006427 5.440885 4.521647 4.429683 6.988131 6.313533 5.760757 5.456874 6.889000 6.321873 2.806887 0.000000 3.316523 2.854713 2.188646 1.105352 3.045428 2.200467 4.545448 3.056811 5.726816 4.798189 6.990781 5.421977 5.878584 4.987808 8.154737 6.139428 7.223749 5.751157 8.261347 6.288742 2.391294 1.791426 0.000000 2.479206 2.132107 2.188343 3.152198 1.107895 2.856051 2.878442 3.362935 3.803859 4.037458 4.955422 4.471517 4.024849 5.128376 6.020182 5.795493 5.283788 6.310639 6.163985 6.598291 2.973683 3.823963 3.942389 0.000000 3.289329 2.142308 2.254476 3.286755 1.104304 3.285211 3.567154 2.552223 4.899181 4.121914 5.900080 4.093618 5.456711 5.232262 7.154136 5.183243 6.795788 6.117667 7.547422 6.101618 2.442189 4.244025 3.592063 1.796344 0.000000 4.267098 2.146937 3.416419 2.245546 3.325325 1.102926 5.617318 2.612439 6.502439 6.428593 7.896494 7.129340 6.212910 6.855167 8.863174 8.121899 7.404120 7.874427 8.652744 8.460833 4.205464 2.789453 2.489295 3.884236 4.126671 0.000000 3.132468 2.126193 2.843151 2.195492 2.738994 1.106528 4.429849 3.395724 5.041578 5.543772 6.446184 6.409897 4.580415 6.072014 7.289540 7.582774 5.708048 7.291658 6.979454 7.973287 3.904453 2.477895 3.093676 2.808464 3.798545 1.791281 0.000000 2.122319 4.203468 2.675209 4.130892 2.772051 4.605198 1.114696 5.234728 2.155213 2.151922 2.953142 2.601032 3.135235 3.451066 4.230606 4.014393 4.361078 4.606472 4.807560 4.834123 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3.309399 2.175441 4.000834 3.915497 4.126495 3.441235 4.424860 5.132944 6.441666 7.204085 5.256954 5.897567 8.345493 7.028625 3.010437 8.196795 8.297547 9.154291 0.000000 3.834258 5.502981 3.844253 5.354321 4.041227 6.121547 2.762434 6.035335 3.870995 2.176932 4.024666 1.098026 5.168254 3.437682 5.384226 2.180213 6.285882 3.918549 6.382554 3.441720 3.300675 5.815651 5.678486 4.070495 3.605525 7.124065 6.377307 2.332758 5.875643 5.899331 7.128654 3.386749 0.000000 2.322926 4.836138 3.634520 4.070915 4.158653 4.301709 2.754809 6.250942 2.164917 4.074499 3.428024 5.297287 1.093013 4.447424 3.917793 6.527066 2.187344 5.851486 3.448976 6.761765 4.431975 3.696063 5.133302 3.557795 5.064652 5.229579 3.575225 3.302652 6.535564 6.783040 6.844626 4.332496 5.473693 0.000000 2.899466 6.230884 3.798186 4.458598 5.183411 5.754175 2.741464 7.120049 3.013306 2.172165 3.541484 3.431300 3.692855 1.095776 4.530646 3.922615 4.645013 2.182715 5.010242 3.447879 3.574535 4.001370 4.913115 5.259072 5.636038 6.619380 5.749089 3.808312 6.783174 7.651877 7.957041 3.641805 4.336607 3.892692 0.000000 5.853961 8.903892 7.170004 8.271579 7.647931 8.860834 4.728096 10.134380 3.447817 5.039699 2.175176 5.645817 3.920855 5.306404 1.096006 6.403015 3.437818 6.104972 2.180800 6.612062 7.322312 8.006775 9.117645 6.948746 7.982970 9.915706 8.360232 5.028779 10.281131 10.300759 11.006952 2.500261 5.839905 5.013751 5.239513 0.000000 5.671380 7.427265 5.553877 6.845692 6.089316 7.921636 4.740518 7.655296 5.740564 3.449967 5.610206 2.180619 7.101831 3.922753 6.876397 1.095876 8.138499 3.442018 8.048323 2.179443 4.643288 7.209929 6.850935 6.377278 5.561344 8.807751 8.351760 4.692204 7.179058 7.541859 8.740486 4.717300 2.509153 7.464573 5.018472 7.089624 0.000000 4.754413 7.205088 6.135379 6.538791 6.560065 6.660061 4.741482 8.662957 3.444373 5.895140 3.915335 7.086420 2.175820 6.086301 3.437255 8.234781 1.096209 7.386254 2.178550 8.367518 6.860445 6.023853 7.594935 5.786583 7.406157 7.490572 5.773297 5.224386 9.025787 9.141599 9.188651 5.011681 7.269477 2.518833 5.416544 4.346172 9.165624 0.000000 5.085645 7.982987 5.521452 6.167576 6.902619 7.640610 4.729947 8.537692 5.202859 3.446562 5.277405 3.916498 6.113660 2.175422 6.233822 3.439967 6.951240 1.095975 7.012419 2.180726 4.840277 5.841045 6.227262 7.197707 7.052466 8.403375 7.882334 5.578617 7.938731 8.981825 9.429040 4.907364 5.014521 6.396606 2.515156 6.607495 4.347719 7.779355 0.000000 6.094053 8.942878 7.540220 8.295447 7.983280 8.630810 5.471747 10.343846 3.939836 6.263774 3.443719 7.225110 3.447291 6.428833 2.182539 8.191175 2.182327 7.495181 1.095980 8.313478 8.010593 7.851673 9.285749 7.168008 8.601545 9.578155 7.874261 5.877935 10.635056 10.664817 11.032995 4.346842 7.415121 4.357580 5.965811 2.515647 9.020044 2.513567 7.874386 0.000000 6.147912 8.483449 6.225187 7.183468 7.267007 8.560321 5.467288 8.770282 6.248745 3.937258 6.111053 3.442447 7.471809 3.443726 7.229579 2.180095 8.408350 2.183483 8.309597 1.095910 5.279121 7.223427 7.088633 7.639926 7.026290 9.358716 8.975661 5.908895 8.115164 8.938806 9.773902 5.347528 4.348514 7.826943 4.354282 7.421715 2.512873 9.376216 2.512907 9.215724 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:8,19,20,15,17,16,18,11,13,12,14,4,6,5,9,10,3,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s2s4;s1;s2;s7;s7;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3857403 0.2471827 0.1701486 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= 11786 LenP2D= 37605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.62D-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= 236 236 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.047858999131 -827.154316081623 -0.106457082492 -827.322120171694 -0.167804090071 -827.325244162627 -0.003123990934 -827.335786554402 -0.010542391775 -827.336378847240 -0.000592292839 -827.336414872798 -0.000036025558 -827.336422823570 -0.000007950772 -827.336396356549 0.000026467022 -827.336401205523 -0.000004848975 -827.336400445493 0.000000760030 -827.336401375757 -0.000000930264 -827.336401383250 -0.000000007492 -827.336401383617 -0.000000000368 -827.336401383715 -0.000000000098 -827.336401383678 0.000000000037 -827.336401384 16 8.229915978924e+02 -4.902411966329e+03 1.762684034703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.62D+02 8.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.68D+01 2.07D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.70D-01 5.19D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.24D-05 6.25D-04. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.60D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.04D-12 8.12D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.96D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.437 2.888 222.929 -0.302 -15.580 155.170 320.538 -4.021 398.113 -1.511 -48.813 304.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5688.600S Fri Nov 3 20:26:57 2017 -18.75966 -13.98357 -9.95735 -9.94312 -9.91507 -9.91248 -9.91150 -9.91096 -9.91048 -9.91032 -9.91006 -9.90912 -9.90824 -9.90554 -9.90043 -9.89972 -9.89915 -9.89848 -9.89399 -9.88984 -0.92908 -0.83939 -0.78208 -0.76915 -0.71566 -0.68701 -0.67755 -0.67079 -0.66586 -0.64653 -0.61824 -0.59791 -0.55085 -0.54535 -0.53465 -0.51823 -0.51487 -0.50192 -0.46576 -0.45846 -0.44814 -0.43529 -0.42125 -0.40801 -0.40323 -0.39467 -0.39269 -0.38397 -0.37749 -0.37388 -0.37286 -0.36530 -0.36271 -0.34831 -0.33065 -0.32626 -0.31867 -0.31476 -0.31461 -0.30962 -0.30323 -0.30140 -0.29787 -0.29199 -0.28931 -0.25802 -0.23227 -0.22978 -0.21829 -0.21324 -0.20583 -0.15619 -0.04656 -0.04295 -0.03311 -0.02759 0.06062 0.07185 0.08058 0.08523 0.09573 0.10131 0.10370 0.10954 0.11208 0.11447 0.12015 0.12825 0.12977 0.13714 0.13895 0.14108 0.14755 0.14894 0.15435 0.16119 0.16233 0.16518 0.17172 0.17765 0.18111 0.19365 0.19704 0.20447 0.21359 0.21689 0.21987 0.22666 0.23679 0.23864 0.24759 0.25260 0.25536 0.25688 0.27508 0.27672 0.28162 0.28409 0.29160 0.29375 0.29818 0.30610 0.31674 0.31965 0.32276 0.32920 0.33476 0.34641 0.35133 0.35580 0.35739 0.36068 0.36818 0.37014 0.37377 0.37688 0.38471 0.38671 0.39306 0.39831 0.40276 0.40663 0.41543 0.41859 0.42435 0.42648 0.43333 0.43468 0.44731 0.45164 0.45956 0.46389 0.47466 0.47600 0.49355 0.50119 0.51215 0.51539 0.53048 0.54869 0.55882 0.57990 0.58954 0.61129 0.62006 0.62588 0.63217 0.63951 0.65370 0.67635 0.68314 0.70741 0.71354 0.72486 0.74543 0.74879 0.77648 0.80178 0.83308 0.85554 0.87543 0.89506 0.90456 0.91042 0.92166 0.92814 0.93220 0.94034 0.96017 0.97315 0.98153 1.00569 1.01264 1.02634 1.03979 1.05522 1.06049 1.07227 1.07910 1.08626 1.10433 1.11655 1.12370 1.14221 1.16586 1.17055 1.19027 1.21115 1.21728 1.22857 1.24088 1.26720 1.30403 1.32761 1.35315 1.40000 1.41752 1.46238 1.50314 1.51409 1.54826 1.82865 22.29761 22.38649 22.48183 22.53791 22.55483 22.55937 22.56379 22.57259 22.60101 22.63485 22.64702 22.65509 22.67465 22.67725 22.69413 22.70588 22.77724 22.78674 31.53632 41.58141 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 N C 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 -0.316368 -0.055629 0.019997 -0.507845 -0.448656 -0.433621 -0.279463 -0.633771 0.368322 0.472643 -0.387994 -0.453216 -0.423699 -0.353036 -0.230089 -0.224800 -0.218773 -0.228915 -0.248102 -0.242627 0.237171 0.243477 0.217375 0.247616 0.201412 0.230223 0.227394 0.207748 0.191058 0.231498 0.226118 0.243901 0.233646 0.276020 0.256347 0.223674 0.226542 0.223333 0.226589 0.225924 0.228576 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 N C C C C C C C C C C C C C C C C C C -0.316368 -0.055629 0.257168 -0.046992 0.000372 0.023997 -0.071716 0.014903 0.368322 0.472643 -0.144092 -0.219571 -0.147679 -0.096689 -0.006415 0.001742 0.004560 -0.002326 -0.022178 -0.014052 0.00000 1.72025041e-01 8.71404206e-01 1.42536209e-02 2.06437288e+02 2.88816692e+00 2.22928507e+02 -3.02399203e-01 -1.55800684e+01 1.55170105e+02 -18.5431 -8.8191 -3.8482 -0.0006 -0.0005 -0.0003 6.8104 20.8790 29.4471 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 -16.0734 20.5234 29.3940 34.6835 49.3137 59.1663 84.1005 137.8819 151.4718 202.5864 208.5634 215.8867 266.9184 299.6661 317.1827 355.0362 383.0495 402.1357 403.8618 437.8945 453.6333 467.9512 543.3479 597.7886 601.5265 615.5703 616.1406 648.7966 662.2103 704.7354 705.4670 741.0540 762.5143 779.9702 819.6187 829.9746 845.1884 855.5217 860.8485 873.5152 902.7603 915.7157 930.9882 940.5493 959.3538 977.5268 984.7495 988.8766 990.5967 991.3710 997.4109 999.5461 1012.9796 1025.0810 1027.4498 1050.7364 1053.9987 1078.9288 1079.8517 1083.3159 1117.0557 1165.1492 1169.7066 1170.1743 1171.9948 1179.5597 1184.0798 1189.1830 1212.5268 1223.6733 1251.1147 1267.7375 1278.6223 1292.6470 1299.3044 1310.8095 1316.5105 1318.2467 1335.3105 1343.0084 1381.8418 1386.4085 1425.7410 1433.8712 1442.3910 1445.8798 1450.0207 1469.8669 1470.6824 1479.0359 1479.6176 1481.1182 1591.0028 1594.3371 1610.3279 1614.1494 2863.5799 2914.6914 2979.6155 2996.4739 2998.5765 3020.1114 3025.4544 3060.3126 3076.8483 3082.9449 3094.6176 3109.5241 3119.4908 3125.1714 3127.9941 3137.0628 3140.9477 3148.7451 3157.6626 3163.3968 3176.2452 3.5826 3.7358 3.7564 2.6629 4.4931 4.7495 3.7777 4.3993 2.8192 1.6226 2.3840 2.8205 4.4196 3.7135 3.4047 3.0597 2.1955 2.8126 2.8573 2.4807 3.1996 3.3800 3.4547 3.6417 4.8122 6.3376 6.4191 4.8814 2.8181 2.1142 1.6753 1.7561 2.2906 2.8612 3.5197 3.5866 2.3866 1.2531 1.2484 2.8396 2.3833 2.4175 1.8648 1.6217 1.9896 1.3925 1.3899 5.3420 6.2279 4.5102 1.3789 1.3273 1.9546 2.2153 2.1328 2.1850 1.9367 1.6697 1.8058 1.6723 1.4205 1.5869 1.2323 1.1820 1.0699 1.6997 1.1157 1.5096 1.9041 1.4623 1.5859 1.6099 1.2969 1.3462 1.3906 1.2856 1.3368 1.4121 1.2985 1.3548 8.3233 6.5193 1.1500 2.2160 2.1295 1.0832 1.0902 1.0657 1.0794 1.0591 2.2255 2.3084 6.2551 6.1470 6.0714 6.1121 1.0557 1.0817 1.0630 1.0730 1.0734 1.0683 1.0734 1.1013 1.1008 1.1005 1.1028 1.0880 1.0847 1.0858 1.0883 1.0910 1.0940 1.0958 1.0989 1.1014 1.0955 0.0005 0.0009 0.0019 0.0019 0.0064 0.0098 0.0157 0.0493 0.0381 0.0392 0.0611 0.0775 0.1855 0.1965 0.2018 0.2272 0.1898 0.2680 0.2746 0.2803 0.3879 0.4361 0.6009 0.7667 1.0259 1.4149 1.4358 1.2106 0.7281 0.6187 0.4912 0.5682 0.7847 1.0255 1.3931 1.4556 1.0045 0.5404 0.5451 1.2766 1.1444 1.1944 0.9523 0.8453 1.0789 0.7840 0.7941 3.0778 3.6007 2.6116 0.8082 0.7813 1.1817 1.3715 1.3265 1.4213 1.2676 1.1452 1.2407 1.1563 1.0443 1.2693 0.9934 0.9536 0.8658 1.3933 0.9216 1.2578 1.6494 1.2901 1.4626 1.5245 1.2492 1.3253 1.3832 1.3015 1.3651 1.4458 1.3641 1.4397 9.3641 7.3831 1.3773 2.6843 2.6104 1.3342 1.3505 1.3566 1.3755 1.3651 2.8706 2.9836 9.3288 9.2061 9.2762 9.3828 5.1005 5.4141 5.5603 5.6763 5.6863 5.7408 5.7890 6.0772 6.1403 6.1626 6.2223 6.1983 6.2189 6.2482 6.2741 6.3260 6.3590 6.4014 6.4554 6.4937 6.5118 0.2831 0.0062 0.0758 0.6546 0.7163 0.3136 0.4199 1.3676 1.3006 0.6085 1.0604 3.2429 1.0711 0.7588 10.9585 3.1719 0.7831 0.1321 0.3003 4.1772 4.9783 1.4178 2.1253 23.2039 13.0543 2.6546 0.0362 9.3744 11.4099 39.3403 54.7012 64.7080 33.1254 19.6836 14.1906 4.2935 2.7146 0.1771 0.2343 3.1601 12.8699 3.4107 9.9707 1.4585 6.8000 0.3458 3.6994 68.8809 0.5948 82.2445 6.6415 2.1538 10.2539 4.0317 11.5029 30.3337 2.2334 22.0610 13.5404 2.2294 18.8274 4.7307 8.0445 11.7861 1.2098 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