Gaussian 09 GINC-KIMIK2032 CBGUSER 000015187 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.24369999999976 0 1 AuxInfo=1/0/N:27,24,25,20,21,22,23,16,17,18,19,15,11,13,26,9,10,14,6,8,5,7,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s7;s6;s1s3s7;s8;s2s13;s11s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s2s4;s26;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14795.inp" -scrdir="/scratch/" chk=000015187.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015187 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 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 8 12 14 26 12 26 6 7 9 8 11 10 12 13 16 17 18 19 15 28 14 29 15 30 20 31 21 32 22 33 23 34 24 35 24 36 25 37 25 38 39 40 27 41 42 43 1.4021 1.3843 1.3603 1.405 1.2275 1.2238 1.4788 1.3559 1.4677 1.3901 1.4032 1.4646 1.4923 1.3964 1.3884 1.3886 1.39 1.3899 1.3993 1.0872 1.3907 1.0866 1.3929 1.0868 1.3949 1.087 1.3948 1.087 1.3948 1.0871 1.3949 1.0871 1.3946 1.086 1.395 1.0861 1.3946 1.086 1.3949 1.0861 1.0861 1.0862 1.5 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 6 6 7 5 5 8 5 5 10 1 1 6 5 5 16 7 7 18 6 6 15 1 1 3 8 8 14 2 2 13 11 11 14 9 9 20 9 9 21 10 10 22 10 10 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 4 26 26 26 41 41 42 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 12 26 7 9 9 8 11 11 10 12 12 6 13 13 16 17 17 18 19 19 15 28 28 3 7 7 14 29 29 13 15 15 14 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 4 27 27 41 42 43 42 43 43 121.6775 114.1414 118.4201 123.3461 118.2339 119.6696 122.7741 117.5563 120.8421 121.7486 117.4093 121.0037 116.6672 122.3291 119.5302 119.5386 120.9311 119.6404 119.6445 120.7151 120.861 121.2847 117.8543 120.8933 117.4806 121.6262 119.3121 120.3332 120.3547 120.1863 120.1262 119.6875 120.2541 119.4332 120.3127 119.5358 121.2891 119.1748 119.5244 121.2895 119.1858 119.6439 121.1848 119.1711 119.6324 121.2005 119.1668 119.9989 119.9986 120.0024 120.005 119.999 119.996 120.0005 119.9949 120.0046 120.0034 119.999 119.9976 120.0047 120.0064 119.9889 120.0047 120.0021 119.9932 125.7292 110.0562 124.2144 109.7301 109.3833 109.723 108.6378 110.667 108.6705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 26 26 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 10 10 1 1 6 6 5 5 17 17 5 5 16 16 7 7 19 19 7 7 18 18 6 6 28 28 8 8 29 29 2 2 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 38 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 8 8 12 12 14 14 26 26 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 6 13 3 7 13 15 4 27 8 11 8 11 10 12 10 12 16 17 16 17 1 13 1 13 15 28 15 28 18 19 18 19 1 3 1 3 14 29 14 29 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 14 30 14 30 2 15 2 15 11 30 11 30 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 40 41 42 43 41 42 43 0.0578 -179.9617 179.9087 -0.084 -89.9828 90.0067 -0.1186 179.9948 -0.0313 179.9919 -179.9843 0.0389 -179.9847 0.0027 -0.0293 179.9581 90.0031 -90.0071 -89.95 90.0399 0.0026 -179.9768 179.9806 0.0013 179.9769 -0.0206 -0.0004 -179.9979 89.9948 -90.0022 -89.9932 90.0098 0.054 -179.9386 -179.9582 0.0492 -179.9813 0.0534 -0.0012 -179.9664 -179.988 -0.1846 0.0223 179.8257 179.9964 0.1779 -0.0139 -179.8324 -179.9846 0.1827 0.0124 -179.8204 179.9844 -0.1731 -0.0126 179.8299 -0.0006 179.9625 179.997 -0.0399 179.9896 0.0001 -0.0452 179.9653 -179.9888 0.0484 0.0007 -179.962 -0.0205 179.9669 -179.8281 0.1593 0.0038 -179.9688 179.8261 -0.1465 -0.0085 -179.9863 179.8276 -0.1501 0.0089 179.9862 -179.8368 0.1405 0.0107 179.9924 -179.9767 0.005 -0.0022 -179.9839 179.9703 -0.0114 0.005 -179.9971 179.9827 -0.0193 -0.0052 179.9969 -179.9825 0.0196 -60.5995 -179.6839 61.196 119.5118 0.4274 -118.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 15664 LenP2D= 49206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.46D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00235 0.00854 0.00991 0.01294 0.01441 0.01712 0.01739 0.01802 0.01930 0.02001 0.02031 0.02082 0.02090 0.02121 0.02144 0.02154 0.02157 0.02158 0.02158 0.02159 0.02159 0.02162 0.02173 0.02176 0.02183 0.02188 0.02194 0.02202 0.02219 0.02225 0.02239 0.02315 0.02413 0.02558 0.02818 0.04343 0.05152 0.07203 0.07247 0.13485 0.15005 0.15831 0.15970 0.15988 0.15999 0.16000 0.16000 0.16002 0.16002 0.16007 0.16019 0.16024 0.16069 0.16150 0.16364 0.16548 0.19800 0.21969 0.21996 0.22011 0.22033 0.22335 0.22522 0.23458 0.23641 0.24196 0.24758 0.24782 0.24919 0.25122 0.25254 0.25486 0.25818 0.26440 0.30080 0.30824 0.32683 0.33449 0.34408 0.34445 0.34542 0.35065 0.35162 0.35163 0.35170 0.35190 0.35195 0.35261 0.35264 0.35267 0.35270 0.35275 0.35280 0.35665 0.35747 0.36232 0.38208 0.38705 0.41172 0.42127 0.42302 0.42316 0.42824 0.42965 0.43279 0.44474 0.45753 0.45813 0.46310 0.46418 0.46516 0.46540 0.46842 0.47014 0.47246 0.47368 0.47662 0.52517 0.59121 0.69660 0.87981 0.90378 RFO step: Lambda=-4.84233293D-09. 1 2 0.00036143 0.00000021 0.00000021 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.63491 2.73732 2.69005 2.68260 2.35403 2.35348 2.76768 2.64376 2.83367 2.69539 2.69295 2.82710 2.79739 2.65493 2.68391 2.68246 2.68589 2.68514 2.65387 2.06598 2.65944 2.06385 2.68803 2.05853 2.66879 2.07152 2.66658 2.06944 2.66554 2.06879 2.66675 2.06719 2.67247 2.07030 2.67295 2.07006 2.67246 2.07045 2.67228 2.07036 2.07028 2.07078 2.85487 2.08560 2.07712 2.08580 2.12587 2.18826 2.09682 2.06809 2.11776 2.07434 2.17139 2.03722 2.15583 2.11148 2.01557 2.11536 2.03102 2.13663 2.11216 2.09635 2.07456 2.10366 2.10899 2.07032 2.13562 2.07528 2.07224 2.02136 2.03831 2.22327 2.07241 2.10043 2.11029 1.97143 2.19630 2.11535 2.06845 2.10995 2.10479 2.10451 2.08715 2.09130 2.10376 2.08387 2.09555 2.10746 2.08654 2.08911 2.10459 2.08833 2.09022 2.09710 2.08903 2.09706 2.09905 2.08821 2.09592 2.09776 2.08847 2.09694 2.10025 2.08729 2.09560 2.08730 2.09784 2.09805 2.08576 2.09861 2.09877 2.17479 1.89397 2.21443 1.92248 1.91236 1.92198 1.91821 1.87109 1.91740 -0.02199 3.09991 -3.07748 0.08638 3.12037 -0.03696 0.00073 -3.14011 0.02833 -3.08944 3.13586 0.01809 -3.07507 0.03908 0.10158 -3.06746 1.07034 -2.05456 -2.10575 1.05254 -0.03765 3.12484 3.08193 -0.03876 -3.13317 0.01856 0.03178 -3.09966 0.87744 -2.28657 -2.23809 0.88109 -0.09460 3.07221 3.02164 -0.09473 -3.10398 0.02562 0.01766 -3.13592 -3.13627 0.02849 -0.01116 -3.12960 3.12486 -0.01989 -0.00040 3.13804 3.13340 0.00513 0.01373 -3.11454 3.14019 -0.01181 -0.02340 3.10779 -0.00419 3.13920 3.12728 -0.01252 3.13885 0.01217 0.00932 -3.11736 3.13980 -0.00358 -0.01872 3.12107 0.01454 -3.12765 3.13292 -0.00927 0.00863 -3.13816 -3.12979 0.00661 0.00349 -3.13336 3.13174 -0.00511 0.01595 -3.13621 -3.11523 0.01580 -0.00621 3.13691 3.13599 -0.00408 -0.00531 3.13475 3.14150 -0.00162 -0.01127 3.14043 3.12556 -0.00594 0.00161 3.13310 -3.12937 0.00213 -1.02052 -3.13273 1.03957 2.12184 0.00963 -2.10126 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00006 -0.00007 -0.00013 -0.00011 -0.00010 -0.00007 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00009 0.00001 -0.00006 0.00004 0.00008 0.00007 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00003 0.00002 0.00013 0.00008 0.00006 0.00000 0.00002 0.00003 -0.00010 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00006 -0.00002 -0.00004 0.00009 -0.00004 -0.00004 -0.00017 -0.00017 0.00021 0.00024 0.00008 0.00000 0.00003 0.00011 0.00010 0.00016 0.00018 0.00024 0.00003 -0.00002 -0.00006 -0.00011 0.00001 -0.00005 0.00009 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 0.00000 0.00004 0.00006 -0.00011 -0.00016 -0.00007 -0.00011 -0.00014 -0.00010 -0.00018 -0.00014 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00003 0.00005 0.00004 0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00119 0.00106 0.00115 0.00127 0.00114 0.00123 2.63491 2.73734 2.69008 2.68250 2.35402 2.35350 2.76771 2.64377 2.83367 2.69538 2.69297 2.82709 2.79738 2.65494 2.68393 2.68244 2.68588 2.68514 2.65387 2.06597 2.65942 2.06385 2.68802 2.05853 2.66879 2.07151 2.66659 2.06943 2.66554 2.06880 2.66675 2.06720 2.67247 2.07030 2.67294 2.07006 2.67246 2.07045 2.67229 2.07036 2.07028 2.07078 2.85488 2.08559 2.07711 2.08582 2.12586 2.18827 2.09681 2.06810 2.11776 2.07434 2.17140 2.03721 2.15585 2.11149 2.01554 2.11537 2.03100 2.13664 2.11212 2.09640 2.07455 2.10368 2.10898 2.07032 2.13563 2.07528 2.07224 2.02137 2.03830 2.22326 2.07240 2.10042 2.11030 1.97144 2.19627 2.11537 2.06844 2.10995 2.10479 2.10451 2.08714 2.09130 2.10376 2.08387 2.09555 2.10746 2.08654 2.08911 2.10459 2.08833 2.09022 2.09709 2.08903 2.09706 2.09905 2.08820 2.09592 2.09776 2.08847 2.09695 2.10025 2.08729 2.09560 2.08730 2.09784 2.09805 2.08576 2.09861 2.09877 2.17481 1.89398 2.21440 1.92253 1.91234 1.92194 1.91830 1.87105 1.91736 -0.02217 3.09974 -3.07727 0.08662 3.12045 -0.03696 0.00076 -3.14000 0.02842 -3.08928 3.13603 0.01833 -3.07504 0.03906 0.10152 -3.06757 1.07034 -2.05461 -2.10565 1.05258 -0.03765 3.12484 3.08188 -0.03882 -3.13319 0.01856 0.03183 -3.09961 0.87733 -2.28673 -2.23816 0.88098 -0.09474 3.07211 3.02146 -0.09487 -3.10396 0.02563 0.01768 -3.13592 -3.13631 0.02847 -0.01115 -3.12956 3.12488 -0.01985 -0.00043 3.13803 3.13340 0.00510 0.01378 -3.11453 3.14018 -0.01180 -0.02345 3.10775 -0.00418 3.13922 3.12727 -0.01252 3.13880 0.01220 0.00929 -3.11731 3.13985 -0.00354 -0.01877 3.12102 0.01456 -3.12764 3.13290 -0.00929 0.00866 -3.13814 -3.12978 0.00660 0.00346 -3.13338 3.13174 -0.00510 0.01598 -3.13619 -3.11521 0.01580 -0.00622 3.13691 3.13598 -0.00408 -0.00533 3.13474 3.14150 -0.00162 -0.01126 3.14044 3.12556 -0.00593 0.00160 3.13309 -3.12936 0.00213 -1.01933 -3.13167 1.04072 2.12311 0.01077 -2.10002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.002472 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 8 12 14 26 12 26 6 7 9 8 11 10 12 13 16 17 18 19 15 28 14 29 15 30 20 31 21 32 22 33 23 34 24 35 24 36 25 37 25 38 39 40 27 41 42 43 1.3943 1.4485 1.4235 1.4196 1.2457 1.2454 1.4646 1.399 1.4995 1.4263 1.425 1.496 1.4803 1.4049 1.4203 1.4195 1.4213 1.4209 1.4044 1.0933 1.4073 1.0921 1.4224 1.0893 1.4123 1.0962 1.4111 1.0951 1.4105 1.0948 1.4112 1.0939 1.4142 1.0956 1.4145 1.0954 1.4142 1.0956 1.4141 1.0956 1.0955 1.0958 1.5107 1.1037 1.0992 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 6 6 7 5 5 8 5 5 10 1 1 6 5 5 16 7 7 18 6 6 15 1 1 3 8 8 14 2 2 13 11 11 14 9 9 20 9 9 21 10 10 22 10 10 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 4 26 26 26 41 41 42 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 12 26 7 9 9 8 11 11 10 12 12 6 13 13 16 17 17 18 19 19 15 28 28 3 7 7 14 29 29 13 15 15 14 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 4 27 27 41 42 43 42 43 43 121.8033 125.378 120.139 118.4926 121.3389 118.8511 124.4113 116.7244 123.52 120.9791 115.4839 121.2013 116.3686 122.42 121.0176 120.1122 118.8634 120.531 120.8364 118.6204 122.3622 118.9046 118.7307 115.8154 116.7864 127.3839 118.7403 120.3456 120.9105 112.9543 125.8386 121.2008 118.5132 120.8914 120.5954 120.5793 119.5849 119.8225 120.5366 119.3967 120.0664 120.7487 119.5498 119.6971 120.5843 119.6525 119.7606 120.1548 119.6925 120.1527 120.2665 119.6456 120.0872 120.1926 119.6608 120.1461 120.3356 119.5927 120.0689 119.5936 120.1972 120.2092 119.5052 120.2413 120.2509 124.6063 108.5163 126.8774 110.1499 109.5704 110.1212 109.9054 107.2058 109.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 26 26 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 10 10 1 1 6 6 5 5 17 17 5 5 16 16 7 7 19 19 7 7 18 18 6 6 28 28 8 8 29 29 2 2 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 38 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 8 8 12 12 14 14 26 26 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 6 13 3 7 13 15 4 27 8 11 8 11 10 12 10 12 16 17 16 17 1 13 1 13 15 28 15 28 18 19 18 19 1 3 1 3 14 29 14 29 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 14 30 14 30 2 15 2 15 11 30 11 30 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 40 41 42 43 41 42 -1.26 177.6118 -176.3265 4.949 178.7838 -2.1175 0.042 -179.9152 1.623 -177.0118 179.6713 1.0365 -176.1883 2.2392 5.82 -175.7525 61.3257 -117.7177 -120.6504 60.3062 -2.1574 179.04 176.5816 -2.2209 -179.5176 1.0636 1.8211 -177.5977 50.2736 -131.0108 -128.2329 50.4827 -5.4204 176.0248 173.1273 -5.4275 -177.8448 1.4681 1.012 -179.6751 -179.6948 1.6322 -0.6396 -179.3126 179.0411 -1.1397 -0.0229 179.7963 179.5305 0.2937 0.7868 -178.45 179.9194 -0.6765 -1.3409 178.0632 -0.24 179.8631 179.1798 -0.7171 179.8429 0.6972 0.5341 -178.6117 179.8975 -0.2053 -1.0728 178.8244 0.8333 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 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0.000000 5.007532 7.773342 5.040522 8.460348 2.731047 3.815927 3.035778 4.829814 2.177212 3.033546 4.396054 4.253953 6.045317 6.400534 5.695598 3.437194 1.095098 3.594317 3.441518 3.919188 2.176882 4.372310 4.238710 3.442279 4.652866 8.640057 10.009832 4.111725 6.883939 6.341910 4.343916 0.000000 4.882500 8.265311 4.540524 9.198381 2.971170 4.226688 2.741921 5.006551 2.798412 2.180227 5.121458 3.927256 6.309863 6.898761 6.404302 3.004389 3.463633 1.094759 3.437586 3.779987 4.162228 2.172133 3.914765 4.300451 3.438126 9.254764 10.562398 5.039978 7.024307 7.178803 3.169467 3.918146 0.000000 4.180769 8.584374 2.584424 10.097126 3.932577 4.961880 2.749349 5.036555 4.607059 2.180286 6.243314 2.860171 6.317497 7.344322 7.327712 5.887034 4.422613 3.437477 1.093912 6.796746 5.580884 3.917059 2.172695 6.671826 3.439326 9.826159 10.917507 6.550713 6.665503 8.299885 6.347950 3.672080 4.344679 0.000000 7.370828 8.400531 8.123522 8.129089 4.714339 5.252143 5.735403 6.603550 3.449180 5.885657 4.899597 7.066916 7.454705 7.170751 5.974010 2.174289 3.919635 5.200030 7.090786 1.095553 3.439796 5.903427 7.615718 2.180989 7.095710 8.768085 10.248182 4.021586 8.490993 6.083268 2.500113 5.014689 4.405034 7.795057 0.000000 7.347428 9.492459 7.413794 9.653604 4.701016 5.712125 5.249496 6.966190 3.446772 4.946773 5.837532 6.619606 8.087986 8.144809 7.120139 3.917607 2.172628 4.862022 5.364134 3.439204 1.095428 5.192713 5.654671 2.180411 5.576876 10.110101 11.570788 5.117604 9.039949 7.471199 5.013767 2.501589 4.983658 5.833263 4.348261 0.000000 6.985899 10.726466 5.965043 11.655995 5.225472 6.604802 4.704643 7.338431 4.813476 3.450157 7.507962 5.762643 8.691249 9.350449 8.838153 5.015365 4.856655 2.172465 3.918926 5.240742 5.101525 1.095635 3.438669 5.287875 2.180979 11.733155 13.042375 7.308962 9.338191 9.584942 5.385931 5.127583 2.495095 5.012515 5.760367 5.538387 0.000000 6.519143 10.973605 4.662350 12.373102 5.820663 7.093932 4.707680 7.359365 6.036209 3.448364 8.307419 5.100290 8.697870 9.682198 9.523529 7.117528 5.563866 3.915648 2.172269 7.693225 6.292250 3.438139 1.095588 7.329981 2.180031 12.186736 13.331042 8.412857 9.075039 10.444549 7.693142 4.922308 5.010305 2.495258 8.623009 6.289533 4.347571 0.000000 8.294980 9.769334 8.684876 9.522754 5.440232 6.268155 6.286123 7.671852 3.940808 6.105145 6.046906 7.739682 8.669175 8.472698 7.245981 3.442994 3.443151 5.544785 6.933850 2.181460 2.181817 5.902718 7.214184 1.095546 6.742882 10.178182 11.688025 5.093268 9.712397 7.375177 4.346510 4.347482 5.186979 7.601485 2.515550 2.514854 5.839576 8.042271 0.000000 7.640710 11.895008 6.027411 13.056747 6.322981 7.749795 5.440259 8.285832 6.129377 3.944245 8.830580 6.220330 9.683470 10.527528 10.160147 6.787981 5.753799 3.442256 3.444089 7.069101 6.095152 2.182144 2.182165 6.751249 1.095809 13.019388 14.270590 8.734367 10.200897 10.996803 7.329980 5.546392 4.343305 4.344000 7.792522 6.162875 2.516340 2.515103 7.276695 0.000000 6.996520 2.628793 9.180349 3.179215 8.249871 6.800017 8.933486 6.109447 9.154155 10.428806 6.245741 8.398843 4.746131 3.998064 4.921437 9.397568 10.021351 11.245150 11.196235 10.452830 11.007604 12.645410 12.602049 11.213214 13.276655 2.156168 1.103652 7.040479 4.522357 4.831000 8.945652 10.069772 10.875854 10.788224 10.816033 11.751972 13.321525 13.249282 12.092820 14.372294 0.000000 8.053949 3.331710 10.318466 2.626601 8.883962 7.425355 9.751307 6.987043 9.587589 11.232074 6.599892 9.416224 5.687314 4.630467 5.196536 9.575203 10.519812 11.876281 12.150395 10.491520 11.350257 13.284981 13.530159 11.343646 14.060194 2.145441 1.099165 7.217966 5.687824 4.773266 9.040748 10.738112 11.364023 11.870604 10.684154 12.142859 13.850416 14.267412 12.132139 15.150291 1.803400 0.000000 7.005779 2.637054 9.217334 3.173220 8.246056 6.799918 8.934347 6.110530 9.151370 10.412787 6.257384 8.418886 4.746192 4.004304 4.938100 9.192666 10.208564 11.065498 11.326405 10.271730 11.181830 12.471278 12.704337 11.217343 13.236657 2.155885 1.103759 7.060474 4.521629 4.858864 8.556336 10.396922 10.567695 11.049879 10.501648 12.040272 13.046664 13.442161 12.098858 14.325621 1.776798 1.802975 0.000000 0.3515428 0.1056458 0.0847935 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= 284 285 286 286 287 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 15441 LenP2D= 48269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 283 284 284 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1184.91312071923 -1184.70852252206 0.204598197166 -1185.18956678491 -0.481044262845 -1185.24974097003 -0.060174185126 -1185.38632081960 -0.136579849568 -1185.40149148502 -0.015170665424 -1185.40543067662 -0.003939191600 -1185.40587818905 -0.000447512431 -1185.40599485423 -0.000116665174 -1185.40600475068 -0.000009896447 -1185.40601286412 -0.000008113444 -1185.40602881981 -0.000015955695 -1185.40602600166 0.000002818154 -1185.40602923668 -0.000003235022 -1185.40602935252 -0.000000115833 -1185.40602935434 -0.000000001823 -1185.40602935466 -0.000000000321 -1185.40602935466 -0.000000000001 -1185.40602935470 -0.000000000044 -1185.40602935 19 1.181277990881e+03 -7.319860431115e+03 2.675134939031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. 4.01816625e-01 2.16978651e+00 -4.76126886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 6 6 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 0.025209383 -0.004650762 -0.002567758 0.033568443 -0.001820600 -0.005085034 -0.004917251 -0.033669044 0.000514003 -0.022507682 0.000696249 0.021741874 0.026914586 -0.002376467 -0.002590032 -0.028367403 0.019722527 0.002787793 0.013242790 -0.019046574 -0.001174338 0.005358363 -0.018991507 -0.001046171 0.017331347 -0.006671666 -0.001530521 0.011045403 -0.004957516 -0.001172710 0.008863762 0.010103094 -0.001506174 -0.027601326 0.029561627 0.002710478 0.002518460 -0.012965228 -0.001074587 -0.043590668 -0.001893602 -0.002683595 -0.006021421 0.016937507 -0.000453521 -0.003280386 0.006205980 -0.015408454 -0.000320244 0.005962607 0.015768474 -0.006348239 -0.001363278 -0.013051039 -0.003830609 -0.001281208 0.014197071 -0.004175072 0.004595966 -0.009822140 -0.002300999 0.004875613 0.010225526 -0.005989242 -0.000095646 -0.009401903 -0.004277731 -0.000056077 0.010199974 -0.007309657 0.011222618 0.000842483 -0.013118644 -0.000614972 0.001451195 0.036351441 -0.000793497 -0.005759971 0.001458487 -0.000203033 0.003514992 -0.005971023 0.002278348 0.000659028 0.000789323 -0.005083680 0.000177413 0.004303152 0.003674083 -0.000194783 0.002527991 -0.004139574 -0.003863122 0.003215868 -0.004052622 0.003268528 0.004587554 -0.000325773 -0.004220844 0.005333875 -0.000332020 0.003262800 -0.002470316 0.002498802 -0.005504892 -0.001351082 0.002494212 0.005794560 -0.003830960 -0.000208874 -0.005474502 -0.002677569 -0.000180147 0.006040274 -0.003727992 0.005501419 0.000335276 -0.006702357 -0.000428383 0.000639005 0.003387930 -0.002799769 -0.007262115 0.001106123 0.000020143 0.003967456 0.003573593 0.002650721 -0.007249994 0.043590668 0.010952899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.43611968182 -1185.43613480616 -0.000015124339 -1185.43613434440 0.000000461758 -1185.43613487621 -0.000000531805 -1185.43613488163 -0.000000005421 -1185.43613488438 -0.000000002752 -1185.43613488452 -0.000000000136 -1185.43613488455 -0.000000000033 -1185.43613488 8 1.179641281225e+03 -7.222831299939e+03 2.627597963057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834300 -18.825495 -18.784838 -18.758147 -10.056239 -10.034261 -9.996161 -9.993191 -9.956298 -9.944488 -9.943340 -9.935286 -9.929977 -9.927164 -9.923752 -9.923440 -9.922454 -9.922016 -9.921374 -9.920865 -9.920412 -9.919671 -9.908470 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0.168533 0.180930 0.185064 0.194619 0.199331 0.202911 0.209577 0.214364 0.218863 0.223135 0.230456 0.233305 0.238030 0.244193 0.251843 0.254195 0.258027 0.258680 0.260652 0.267098 0.274245 0.283378 0.285413 0.290722 0.296827 0.299334 0.304880 0.307975 0.318788 0.325017 0.328986 0.332284 0.332893 0.336735 0.344146 0.347524 0.352348 0.356617 0.359465 0.363246 0.365392 0.369768 0.377362 0.380599 0.384761 0.385509 0.390602 0.395275 0.398430 0.402740 0.408557 0.415238 0.418499 0.421667 0.423921 0.425770 0.434035 0.439605 0.441023 0.451649 0.453594 0.471056 0.476999 0.479971 0.489683 0.507833 0.513611 0.514614 0.521030 0.529256 0.532827 0.542444 0.554325 0.571763 0.580023 0.582647 0.588224 0.594759 0.605325 0.607394 0.616714 0.621177 0.631463 0.634396 0.644016 0.654649 0.665464 0.675474 0.681261 0.683767 0.693366 0.697623 0.718742 0.724894 0.736354 0.757751 0.764206 0.784394 0.796067 0.801663 0.833218 0.848400 0.863538 0.874135 0.880253 0.890979 0.902114 0.903724 0.907886 0.913705 0.926623 0.947755 0.950134 0.955137 0.967736 0.978499 0.990844 1.002499 1.018306 1.024368 1.038967 1.040934 1.066582 1.071229 1.084693 1.100664 1.115859 1.120186 1.137628 1.161175 1.171849 1.181690 1.192426 1.211524 1.221085 1.235015 1.257505 1.267689 1.282473 1.321624 1.340730 1.370864 1.381540 1.449556 1.493130 1.505535 1.637591 1.663368 1.725366 1.763528 22.242374 22.353223 22.404081 22.417038 22.470938 22.522991 22.540659 22.546321 22.556122 22.565660 22.581458 22.595643 22.607090 22.652728 22.660314 22.665748 22.685243 22.697006 22.709821 22.762096 22.766554 22.780875 22.793015 41.487998 41.499911 41.525422 41.565749 29.114889 29.114424 29.116715 29.116392 15.958570 15.955899 15.957083 15.953836 15.953313 15.952976 15.952108 15.953410 15.953519 15.952373 15.953978 15.953669 15.954715 15.954113 15.955741 15.956091 15.954191 15.955863 15.955261 15.954737 15.955824 15.955419 15.954648 2.515422 2.507570 2.807951 2.728489 1.566494 1.556613 1.511684 1.569686 1.686146 1.710830 1.637672 1.628088 1.627528 1.612133 1.695275 1.721406 1.777956 1.646454 1.711204 1.458576 1.452105 1.509348 1.595572 1.346609 1.555135 1.312087 1.325622 1.228510 1.894528 1.335412 1.575113 1.334524 1.480113 1.645285 1.495099 1.291333 1.419601 1.552843 1.321553 1.205242 1.298256 1.301019 1.841346 1.290024 1.943934 1.482217 1.417617 1.106686 1.718207 1.643783 1.704343 1.822890 1.390064 1.545967 1.437466 1.450165 1.861574 1.611136 2.282652 1.365360 1.343440 1.476963 1.887689 1.693984 1.433771 1.497518 1.750159 2.055066 1.442468 1.565607 1.569427 1.679770 1.455963 1.735928 2.039822 2.514039 2.271914 1.632280 1.260159 1.520447 1.504153 1.600518 1.802267 1.606364 1.232444 1.243027 1.163302 1.189075 1.176105 1.340946 1.475290 1.503863 1.224716 1.264998 1.571303 1.676529 1.297511 1.654258 2.075184 1.904994 1.192069 1.502884 1.810525 1.280399 0.931460 1.539120 1.373537 1.168920 1.196040 1.239094 1.343104 1.320393 1.412194 1.578964 1.288857 1.416743 1.297920 1.305589 1.474195 1.555758 1.763325 1.811222 1.633546 1.541428 1.506415 1.564236 1.523859 1.695012 1.596695 1.469916 1.934760 1.767422 1.598512 1.715994 1.834909 1.812376 1.767377 1.746493 1.849367 1.727893 1.958032 1.620884 1.877882 1.580840 1.884479 1.934233 2.267271 2.031179 2.034600 1.757785 2.038278 2.061476 1.746261 1.761950 1.924440 2.136725 1.995709 1.946899 1.977207 1.988305 2.381863 1.988756 2.772585 2.007286 2.250112 2.114018 2.080240 2.521971 1.937373 2.469007 2.176859 2.176430 2.381620 2.238400 2.052082 2.457646 2.687542 3.131858 2.381406 2.725687 2.541290 2.918911 2.204899 2.221227 2.124226 2.257585 2.258407 2.267672 2.145209 2.602212 2.329533 2.722804 2.213641 2.417882 2.580730 2.310031 2.392749 2.679766 2.541440 2.991902 2.545434 2.699390 2.672949 2.729367 2.812232 2.781714 2.931990 2.795305 2.810990 2.871689 2.756203 2.923880 2.761709 2.816436 2.873108 2.823402 2.876441 3.016147 2.534173 2.969270 2.897978 2.988873 2.772141 2.731856 2.670018 2.823890 2.794784 2.947960 2.928565 2.589671 2.939635 2.758966 3.052188 2.893068 3.128965 2.689913 3.128831 2.821719 2.834646 2.958417 2.819537 3.082936 2.925897 2.928738 4.907527 5.250485 5.284114 5.424659 57.409910 57.404758 57.405700 57.405949 57.407541 57.403068 57.406535 57.407271 57.405841 57.404090 57.403185 57.387348 57.403428 57.401913 57.398630 57.396802 57.399116 57.399314 57.400925 57.389066 57.382682 57.383455 57.393859 105.849783 105.843676 105.845033 105.840116 1.179641281225D+03 PT25397S 2017-04-22T08:44:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C 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 -0.215572 -0.261158 -0.168613 -0.186388 0.238642 0.222321 -0.159247 0.213690 0.332922 0.366268 -0.370640 0.071121 -0.510552 0.424785 -0.396694 -0.402878 -0.400975 -0.386486 -0.386487 -0.233011 -0.232716 -0.237381 -0.237262 -0.247417 -0.247148 0.227377 -0.751277 0.262881 0.282389 0.249725 0.250191 0.251957 0.238071 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0.89098 0.90211 0.90372 0.90789 0.91371 0.92662 0.94775 0.95013 0.95514 0.96774 0.97850 0.99084 1.00250 1.01831 1.02437 1.03897 1.04093 1.06658 1.07123 1.08469 1.10066 1.11586 1.12019 1.13763 1.16118 1.17185 1.18169 1.19243 1.21152 1.22109 1.23501 1.25750 1.26769 1.28247 1.32162 1.34073 1.37086 1.38154 1.44956 1.49313 1.50553 1.63759 1.66337 1.72537 1.76353 22.24237 22.35322 22.40408 22.41704 22.47094 22.52299 22.54066 22.54632 22.55612 22.56566 22.58146 22.59564 22.60709 22.65273 22.66031 22.66575 22.68524 22.69701 22.70982 22.76210 22.76655 22.78087 22.79301 41.48800 41.49991 41.52542 41.56575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85925 0.95258 0.90209 1.05541 1.14353 1.22681 0.21468 0.30390 0.45149 1.13234 0.85933 0.94794 0.89158 0.99594 1.20378 1.23779 0.17336 0.36247 0.47102 1.13254 0.85911 0.97901 0.85742 1.25709 1.09463 1.02132 0.38829 0.23416 0.36113 1.13254 0.85915 0.97852 0.85684 1.31345 1.05926 1.00406 0.42156 0.21769 0.37553 1.17439 0.81366 0.75246 0.47017 0.91087 0.92397 0.74408 -0.11861 -0.14340 0.22631 1.17426 0.81378 0.74480 0.47196 0.90993 0.91066 0.81626 -0.10549 -0.16445 0.24871 1.17431 0.81377 0.74169 0.54122 0.91092 0.89040 0.80607 -0.04067 -0.05427 0.27881 1.17440 0.81374 0.76974 0.35363 0.91937 0.81228 0.81307 -0.06767 0.01498 0.19014 1.17434 0.81379 0.74696 0.49774 0.83415 0.87279 0.89738 0.08339 -0.05178 -0.15100 1.17434 0.81383 0.74772 0.49537 0.88392 0.83796 0.88071 -0.12392 0.09262 -0.11726 1.17437 0.81389 0.75075 0.59872 0.92643 0.94119 0.74677 0.02255 0.13362 0.22970 1.17459 0.81378 0.79486 0.27168 0.77155 0.91581 0.76429 0.16304 0.10719 0.16823 1.17427 0.81402 0.74333 0.59096 0.90932 0.94234 0.80280 0.16482 0.17792 0.23816 1.17447 0.81397 0.77449 0.33901 0.73519 0.96874 0.81757 -0.07587 -0.13589 0.20603 1.17432 0.81403 0.74687 0.56742 0.92809 0.93062 0.77741 0.04852 0.13112 0.24856 1.17438 0.81396 0.75061 0.56029 0.83045 0.88461 0.89854 0.22944 0.08509 0.19465 1.17440 0.81394 0.75373 0.56486 0.80531 0.89957 0.90142 0.15868 0.10808 0.20077 1.17440 0.81393 0.75404 0.55831 0.92293 0.80636 0.87857 0.06078 0.21697 0.19541 1.17440 0.81397 0.75451 0.56069 0.92546 0.80336 0.87795 0.05329 0.19083 0.21521 1.17441 0.81414 0.75461 0.52821 0.81154 0.88931 0.90379 0.13633 0.10302 0.11607 1.17442 0.81413 0.75562 0.52832 0.81821 0.88406 0.90208 0.20604 0.03808 0.10024 1.17441 0.81413 0.75434 0.52450 0.91829 0.80580 0.88303 0.03009 0.19543 0.13327 1.17441 0.81413 0.75455 0.52875 0.91855 0.80775 0.87991 0.02575 0.21482 0.12253 1.17443 0.81415 0.75561 0.54499 0.81502 0.90304 0.88177 0.18346 0.15559 0.01118 1.17443 0.81415 0.75561 0.54189 0.93866 0.79656 0.86411 0.14242 0.16898 0.04431 1.17472 0.81400 0.81491 0.24147 0.86593 0.83234 0.71369 0.06142 0.06122 0.15809 1.17416 0.81432 0.72736 0.71913 0.86551 0.94064 0.94142 0.14428 0.20681 0.21336 0.51308 0.21809 0.50546 0.20159 0.50552 0.18982 0.51556 0.22162 0.51482 0.23109 0.51688 0.23683 0.51461 0.23085 0.51551 0.25174 0.51533 0.25280 0.51604 0.25680 0.51588 0.25616 0.51534 0.25169 0.51589 0.25551 0.50186 0.24205 0.50476 0.24665 0.50184 0.24207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C 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 -0.242119 -0.275545 -0.184705 -0.218601 0.246105 0.179568 -0.062247 0.206322 0.282255 0.314708 -0.337983 0.054980 -0.557948 0.382287 -0.366973 -0.422015 -0.380747 -0.381703 -0.369655 -0.231421 -0.221200 -0.233290 -0.241155 -0.239245 -0.241117 0.262201 -0.746985 0.268822 0.292946 0.304659 0.262824 0.254082 0.246285 0.254545 0.232742 0.231866 0.227157 0.227964 0.232967 0.228600 0.256090 0.248587 0.256092 0.00000 2.45117082e-01 1.54809097e+00 -1.38838678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6230 3.9349 -0.3529 3.9995 -122.1120 -169.2955 -148.1301 -16.9078 -2.3293 -2.2557 24.4005 -22.7830 -1.6176 -16.9078 -2.3293 -2.2557 126.3641 77.6702 -18.4827 -39.2653 -76.5128 3.6614 -17.2679 -5.8130 -13.6779 14.7296 -9680.3400 -3665.9082 -564.9638 -615.9965 156.4390 -617.0755 168.2133 188.5308 161.9314 -2698.0879 -2028.4962 -641.3997 45.5356 34.0817 -115.0270 0 -1185.4361349 9.614E-9 5.867E-6 18.1412053,-16.9385855,-1.2026198,-12.5705626,-1.7317729,-1.6770308 C01 [X(C23H16O4)] 0.2451171 1.548091 -0.1388387 @ 0.000006245 0.000004904 -0.000005261 0.000030913 0.000020599 -0.000002216 -0.000001735 0.000007186 0.000002422 -0.000003202 0.000007938 -0.000002817 -0.000003459 0.000007414 0.000003269 0.000003859 -0.000005850 -0.000005300 -0.000001720 -0.000007393 0.000003231 -0.000007438 0.000001488 0.000002136 -0.000002076 -0.000004963 0.000006632 0.000003444 0.000002755 -0.000001381 0.000001879 0.000003215 0.000002317 -0.000010487 -0.000006161 0.000000775 0.000009383 0.000004953 0.000000475 -0.000019969 -0.000003967 -0.000006081 0.000011959 -0.000004481 0.000003152 -0.000000528 0.000006708 -0.000003102 0.000000487 -0.000002462 -0.000004000 0.000002638 -0.000003790 0.000000171 0.000000297 -0.000003124 -0.000002305 0.000001750 -0.000002306 -0.000002144 0.000001050 0.000003113 0.000000590 -0.000000553 0.000001882 0.000001080 0.000000292 0.000001413 0.000002414 -0.000001428 -0.000000160 0.000002793 -0.000001539 -0.000000136 0.000000472 -0.000022464 -0.000022356 0.000004597 0.000011711 0.000005133 0.000000329 0.000002940 -0.000001438 0.000001377 -0.000001860 -0.000001561 -0.000000672 -0.000000858 0.000001891 -0.000002274 -0.000002158 -0.000000737 -0.000000313 -0.000000055 0.000001377 0.000000401 -0.000000243 0.000001154 -0.000000626 0.000001207 -0.000001564 0.000000735 -0.000000326 0.000000700 0.000000415 0.000000430 -0.000000144 0.000000887 0.000000067 0.000001330 0.000000767 0.000000342 0.000000141 0.000000980 0.000000434 0.000000465 0.000000500 -0.000000161 0.000000028 0.000000457 -0.000002909 -0.000006837 -0.000003992 -0.000005338 -0.000000408 -0.000001305 -0.000000819 -0.000005950 0.000000420 340.24369999999976 AuxInfo=1/0/N:27,24,25,20,21,22,23,16,17,18,19,15,11,13,26,9,10,14,6,8,5,7,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s7;s6;s1s3s7;s8;s2s13;s11s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s2s4;s26;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000015187 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C23H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:27,24,25,20,21,22,23,16,17,18,19,15,11,13,26,9,10,14,6,8,5,7,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s7;s6;s1s3s7;s8;s2s13;s11s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s2s4;s26;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16424.inp" -scrdir="/scratch/" chk=000015187-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015187 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 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000044 0.065472 0.017448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.361429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.1560033368 302 712 302 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,24,25,20,21,22,23,16,17,18,19,15,11,13,26,9,10,14,6,8,5,7,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s7;s6;s1s3s7;s8;s2s13;s11s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s2s4;s26;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735293 0.000000 2.285073 7.011011 0.000000 6.619562 2.361012 8.878685 0.000000 2.857192 5.724393 3.678261 6.740310 0.000000 2.457476 4.264154 4.136415 5.347459 1.464595 0.000000 2.494449 6.468080 2.445878 7.808998 1.399020 2.481914 0.000000 1.394333 3.663910 3.569869 5.325036 2.489083 1.426341 2.855787 0.000000 4.355781 6.647429 4.966248 7.215820 1.499515 2.547340 2.527445 3.849278 0.000000 3.830664 7.958840 2.904883 9.229467 2.550881 3.882936 1.496037 4.346905 3.007994 0.000000 3.722167 3.777033 5.552378 4.265659 2.556324 1.425048 3.810779 2.427619 2.988741 5.105049 0.000000 1.448527 6.084961 1.245699 7.801035 2.506108 2.896773 1.480318 2.484193 3.891246 2.516976 4.317356 0.000000 2.378675 2.359982 4.660408 4.328487 3.798017 2.481320 4.259612 1.404929 5.028244 5.748577 2.822136 3.732869 0.000000 3.668654 1.423515 5.938048 2.954164 4.309828 2.846553 5.121291 2.419870 5.232066 6.602415 2.429567 4.901051 1.407314 0.000000 4.212441 2.533947 6.330210 2.901036 3.841932 2.479008 4.959772 2.819824 4.392935 6.349254 1.404370 5.156064 2.465347 1.422446 0.000000 5.230845 6.866659 6.022538 7.110021 2.541767 3.196889 3.626015 4.543201 1.420264 4.037011 3.205862 4.924608 5.546789 5.514189 4.500110 0.000000 5.213972 7.635209 5.479244 8.124359 2.529679 3.620098 3.181416 4.843471 1.419494 3.241961 4.003406 4.559379 6.032392 6.238521 5.367876 2.445099 0.000000 4.861744 8.681725 4.075034 9.757112 3.158786 4.542051 2.533501 5.207574 3.119766 1.421311 5.587971 3.668825 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4.177817 3.421842 2.630741 5.264600 1.093268 4.979076 3.915218 3.418195 2.154891 2.588959 3.524505 5.562803 6.384767 3.467720 4.203411 6.840955 7.520267 4.186553 7.724594 5.162755 6.658698 0.000000 2.594329 2.551065 4.733492 4.823972 4.660749 3.466060 4.875954 2.171863 5.987886 6.321693 3.914204 4.042285 1.092144 2.180002 3.457764 6.555649 6.962522 7.229667 7.035396 7.901686 8.237248 8.582611 8.421533 8.657270 9.117644 3.968323 4.617842 5.007211 0.000000 5.301310 2.818673 7.408797 2.225080 4.728280 3.465059 5.936086 3.909082 5.033105 7.272441 2.174798 6.224013 3.450695 2.187991 1.089328 4.943333 5.930235 7.728980 8.334551 5.778092 6.632117 9.085811 9.603413 6.571162 9.944918 2.824199 4.332467 2.489313 4.357210 0.000000 5.042182 6.381730 6.042627 6.651551 2.754415 3.078428 3.820880 4.285759 2.180853 4.412156 3.027591 4.925864 5.159909 5.091694 4.159704 1.096200 3.439354 4.056188 5.783915 2.176225 3.918349 5.213648 6.643860 3.441351 6.409721 7.007647 8.432227 2.607018 6.139241 4.608963 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8.249871 6.800017 8.933486 6.109447 9.154155 10.428805 6.245741 8.398843 4.746131 3.998064 4.921437 9.397568 10.021351 11.245150 11.196234 10.452830 11.007605 12.645410 12.602049 11.213214 13.276654 2.156168 1.103652 7.040479 4.522357 4.831000 8.945651 10.069772 10.875854 10.788224 10.816033 11.751972 13.321525 13.249282 12.092819 14.372294 0.000000 8.053949 3.331710 10.318465 2.626601 8.883961 7.425355 9.751307 6.987043 9.587589 11.232073 6.599892 9.416224 5.687313 4.630467 5.196536 9.575203 10.519812 11.876281 12.150395 10.491520 11.350257 13.284981 13.530159 11.343646 14.060193 2.145441 1.099165 7.217965 5.687824 4.773265 9.040747 10.738112 11.364023 11.870603 10.684154 12.142859 13.850415 14.267412 12.132139 15.150291 1.803400 0.000000 7.005779 2.637053 9.217333 3.173220 8.246055 6.799918 8.934347 6.110530 9.151370 10.412787 6.257383 8.418885 4.746192 4.004304 4.938099 9.192665 10.208563 11.065497 11.326404 10.271729 11.181830 12.471278 12.704336 11.217342 13.236656 2.155885 1.103759 7.060473 4.521629 4.858864 8.556336 10.396922 10.567695 11.049878 10.501647 12.040272 13.046663 13.442161 12.098857 14.325621 1.776798 1.802976 0.000000 C23H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,24,25,20,21,22,23,16,17,18,19,15,11,13,26,9,10,14,6,8,5,7,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s7;s6;s1s3s7;s8;s2s13;s11s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s2s4;s26;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3515428 0.1056458 0.0847935 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= 18915 NPrTT= 98518 LenC2= 15441 LenP2D= 48269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 283 283 283 284 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1184.97224123457 -1185.07587924137 -0.103638006800 -1185.09659323300 -0.020713991633 -1184.67927142881 0.417321804196 -1185.40718797899 -0.727916550186 -1185.41215856569 -0.004970586691 -1185.43422730702 -0.022068741336 -1185.43589648249 -0.001669175473 -1185.43596296109 -0.000066478600 -1185.43599433303 -0.000031371935 -1185.43611663418 -0.000122301150 -1185.43612526675 -0.000008632568 -1185.43611681995 0.000008446802 -1185.43612932974 -0.000012509794 -1185.43613010966 -0.000000779924 -1185.43613011948 -0.000000009818 -1185.43613012000 -0.000000000514 -1185.43613012018 -0.000000000180 -1185.43613012010 0.000000000077 -1185.43613012 19 1.179641305230e+03 -7.222831663945e+03 2.627598225258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.16D+03 2.42D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.00D+02 2.99D+00. 129 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.36D+00 9.04D-02. 129 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.08D-03 2.18D-03. 110 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.49D-07 3.80D-05. 22 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.42D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.08D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-14 Solved reduced A of dimension 651 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.039 18.239 276.720 -9.910 -16.032 154.363 752.912 89.057 621.101 -37.194 -57.608 306.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7327.500S 2017-04-22T09:15:25.000+02:00 -18.83430 -18.82549 -18.78485 -18.75815 -10.05624 -10.03426 -9.99616 -9.99319 -9.95629 -9.94448 -9.94334 -9.93529 -9.92998 -9.92717 -9.92374 -9.92344 -9.92246 -9.92203 -9.92138 -9.92087 -9.92041 -9.91967 -9.90846 -9.90842 -9.90725 -9.90645 -9.90589 -1.03266 -1.02036 -0.96417 -0.94973 -0.81505 -0.79747 -0.78329 -0.76212 -0.72558 -0.70548 -0.70211 -0.68988 -0.68839 -0.67546 -0.66667 -0.61784 -0.60369 -0.58347 -0.57208 -0.56035 -0.54802 -0.54156 -0.53163 -0.48947 -0.48641 -0.47907 -0.46630 -0.45645 -0.44447 -0.43969 -0.42939 -0.42542 -0.42073 -0.41377 -0.41176 -0.40692 -0.40169 -0.39425 -0.38834 -0.38700 -0.37852 -0.37727 -0.37612 -0.37397 -0.36725 -0.35361 -0.34955 -0.33887 -0.33120 -0.32633 -0.32418 -0.32303 -0.31856 -0.31192 -0.30738 -0.30155 -0.29881 -0.27347 -0.24822 -0.24531 -0.24098 -0.23585 -0.23336 -0.22621 -0.22300 -0.20436 -0.10986 -0.07269 -0.06162 -0.05359 -0.04796 -0.04189 -0.03526 -0.03047 0.02903 0.04047 0.06700 0.07859 0.08286 0.08969 0.09417 0.09876 0.10515 0.11106 0.11901 0.12333 0.12963 0.13096 0.13194 0.13403 0.13888 0.14146 0.14216 0.14661 0.15591 0.15797 0.16122 0.16177 0.16854 0.18094 0.18509 0.19462 0.19935 0.20291 0.20964 0.21436 0.21886 0.22315 0.23045 0.23333 0.23804 0.24419 0.25183 0.25419 0.25800 0.25869 0.26068 0.26710 0.27425 0.28338 0.28541 0.29073 0.29683 0.29933 0.30486 0.30799 0.31880 0.32501 0.32899 0.33233 0.33291 0.33675 0.34415 0.34752 0.35234 0.35663 0.35947 0.36325 0.36539 0.36978 0.37736 0.38059 0.38478 0.38553 0.39058 0.39527 0.39843 0.40275 0.40855 0.41526 0.41850 0.42168 0.42391 0.42576 0.43404 0.43960 0.44102 0.45164 0.45360 0.47105 0.47702 0.47997 0.48967 0.50782 0.51360 0.51462 0.52103 0.52927 0.53286 0.54245 0.55432 0.57175 0.58003 0.58266 0.58824 0.59476 0.60534 0.60739 0.61672 0.62120 0.63148 0.63440 0.64404 0.65464 0.66547 0.67548 0.68126 0.68377 0.69336 0.69762 0.71877 0.72490 0.73637 0.75777 0.76420 0.78439 0.79607 0.80166 0.83324 0.84839 0.86355 0.87414 0.88028 0.89098 0.90211 0.90373 0.90789 0.91372 0.92662 0.94777 0.95014 0.95516 0.96775 0.97847 0.99083 1.00249 1.01829 1.02439 1.03897 1.04097 1.06658 1.07126 1.08469 1.10066 1.11587 1.12017 1.13761 1.16116 1.17183 1.18170 1.19244 1.21151 1.22119 1.23504 1.25756 1.26767 1.28248 1.32161 1.34073 1.37088 1.38154 1.44955 1.49314 1.50553 1.63761 1.66337 1.72538 1.76356 22.24237 22.35322 22.40408 22.41704 22.47094 22.52299 22.54065 22.54632 22.55613 22.56566 22.58146 22.59564 22.60709 22.65273 22.66031 22.66574 22.68526 22.69701 22.70982 22.76210 22.76655 22.78089 22.79302 41.48800 41.49991 41.52542 41.56575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C 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 -0.242137 -0.275496 -0.184711 -0.218544 0.246094 0.179534 -0.062122 0.206337 0.282101 0.314861 -0.338009 0.055072 -0.557941 0.382029 -0.366769 -0.421940 -0.380879 -0.381872 -0.369509 -0.231384 -0.221151 -0.233332 -0.241209 -0.239262 -0.241130 0.262111 -0.746980 0.268847 0.292938 0.304647 0.262848 0.254090 0.246258 0.254540 0.232742 0.231852 0.227150 0.227981 0.232974 0.228593 0.256095 0.248586 0.256097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.242137 -0.275496 -0.184711 -0.218544 0.246094 0.179534 -0.062122 0.206337 0.282101 0.314861 -0.069163 0.055072 -0.265003 0.382029 -0.062122 -0.159092 -0.126788 -0.135615 -0.114968 0.001358 0.010701 -0.006182 -0.013228 -0.006288 -0.012537 0.262111 0.013797 0.00000 3.68985507e-01 1.52856393e+00 6.12439868e-02 4.34038998e+02 1.82393738e+01 2.76720015e+02 -9.90995718e+00 -1.60322192e+01 1.54363496e+02 -5.2424 -3.4785 -0.0006 -0.0004 0.0006 2.4462 19.9637 28.6935 45.7931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9085 28.6785 45.7394 49.5143 57.9847 62.6808 66.6263 71.7252 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