Gaussian 09 GINC-KIMIK2151 CBGUSER 000002893 EM64L-G09RevD.01 13-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 252.18009999999987 0 1 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27378.inp" -scrdir="/scratch/" chk=000002893.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002893 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 8 13 13 14 39 5 7 10 11 6 21 22 9 12 23 8 24 25 9 26 27 28 29 30 31 32 33 34 35 36 37 14 15 38 16 17 18 40 19 41 20 42 20 43 44 1.4252 1.3684 1.2246 1.4203 0.9726 1.5472 1.5435 1.5406 1.5409 1.5379 1.0991 1.0979 1.5319 1.5287 1.0968 1.5297 1.0963 1.0993 1.5264 1.0968 1.0976 1.0987 1.0959 1.0959 1.0959 1.0961 1.0936 1.0961 1.095 1.0953 1.0951 1.5162 1.5089 1.0963 1.3861 1.3861 1.3949 1.0862 1.395 1.086 1.3948 1.086 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 14 5 5 5 7 7 10 4 4 4 6 6 21 5 5 5 9 9 12 4 4 4 8 8 24 1 1 1 7 7 9 6 6 6 8 8 27 4 4 4 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 1 1 2 3 3 3 13 13 15 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 39 7 10 11 10 11 11 6 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 7 9 26 9 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 13 15 38 15 38 38 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 115.773 107.5434 109.8568 108.9028 110.6615 108.924 110.5947 107.8437 113.6251 108.9808 109.8084 108.5826 109.4299 106.1338 110.8062 110.497 109.0134 110.4943 108.581 107.3522 113.3842 109.0646 109.3907 111.2624 108.4088 104.977 109.3973 108.3669 108.2838 111.4286 110.7052 108.575 111.9281 110.3063 110.2806 109.3291 109.3882 105.3963 111.1682 111.1794 111.2833 107.7941 107.6326 107.606 110.9241 112.6232 110.917 107.3311 107.5243 107.2844 110.744 111.3926 110.7453 108.0192 107.8106 107.9929 125.5137 110.0971 124.376 109.0481 108.6927 106.7929 112.6925 108.7653 110.6671 119.3753 119.3679 121.2568 119.3704 121.2112 119.4183 119.3692 122.0964 118.5273 120.0031 119.9936 120.0033 119.9986 120.0139 119.987 120.0018 119.9968 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 13 13 13 8 8 39 39 39 7 7 7 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 9 9 9 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 7 7 7 26 26 26 1 1 1 2 2 2 3 3 13 13 38 38 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 26 2 14 13 15 38 6 21 22 6 21 22 6 21 22 8 24 25 8 24 25 8 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 12 23 9 12 23 9 12 23 8 27 28 8 27 28 8 27 28 35 36 37 35 36 37 35 36 37 1 9 26 1 9 26 1 9 26 6 27 28 6 27 28 6 27 28 3 15 38 3 15 38 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 59.5535 -178.7769 -61.1838 29.9922 -148.7309 64.7453 -172.0469 -52.6213 51.9482 -69.2683 174.8683 171.1663 49.9499 -65.9135 -70.4558 168.3277 52.4643 -51.9305 -176.5035 69.1968 -171.1357 64.2913 -50.0085 70.5131 -54.0599 -168.3596 59.9519 -179.9496 -60.0119 179.7502 -60.1513 59.7864 -60.183 59.9155 179.8531 -59.1716 61.1496 -178.5941 178.8563 -60.8225 59.4338 59.8488 -179.83 -59.5737 -53.9339 -176.7471 65.5044 67.5051 -55.3082 -173.0567 -177.0615 60.1252 -57.6233 54.6848 176.6508 -67.3387 177.4996 -60.5344 55.4762 -65.0128 56.9532 172.9637 -58.7482 61.4921 -178.3 178.2568 -61.5029 58.7051 60.0156 -179.7441 -59.5362 174.1878 54.3821 -66.56 -62.437 177.7573 56.8152 52.5098 -67.2959 171.762 -175.5555 61.9202 -53.0224 -55.142 -177.6663 67.3911 67.0378 -55.4865 -170.4291 -177.3243 61.8865 -61.2131 3.9351 -116.8542 120.0462 148.9871 -30.9911 -90.0206 90.0012 32.0118 -147.9663 -179.9882 0.0296 -0.0105 -179.9927 179.9831 -0.9977 0.0053 179.0246 0.0042 -179.9519 179.9867 0.0307 0.0061 179.7477 -179.0483 0.6933 0.0071 -179.9237 179.9631 0.0323 -0.0122 179.9186 -179.7539 0.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12906 LenP2D= 41038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00230 0.00237 0.00299 0.00386 0.00496 0.00510 0.00669 0.00788 0.01240 0.01627 0.01902 0.02102 0.02152 0.02157 0.02158 0.02161 0.02179 0.02187 0.02213 0.02254 0.02259 0.03601 0.03796 0.04139 0.04361 0.04537 0.04671 0.04720 0.04809 0.04837 0.05066 0.05258 0.05420 0.05449 0.05480 0.05489 0.05517 0.05557 0.05787 0.06562 0.06634 0.06742 0.07229 0.08009 0.08125 0.08247 0.08356 0.08602 0.09003 0.09773 0.13312 0.13851 0.14473 0.15224 0.15978 0.15985 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16014 0.16023 0.16044 0.16175 0.16409 0.16649 0.17097 0.18677 0.19404 0.19610 0.21883 0.22009 0.22214 0.23523 0.25180 0.25697 0.26140 0.26729 0.27123 0.27685 0.28498 0.28688 0.28886 0.29422 0.29584 0.29708 0.30746 0.32074 0.33754 0.33786 0.33843 0.33903 0.33957 0.34012 0.34105 0.34114 0.34123 0.34129 0.34144 0.34161 0.34163 0.34199 0.34232 0.34235 0.34433 0.34553 0.35253 0.35263 0.35276 0.35300 0.35353 0.36957 0.42369 0.42464 0.43128 0.45493 0.46507 0.46976 0.47751 0.48695 0.53686 0.85772 RFO step: Lambda=-4.78224076D-08. 1 2 3 0.00174108 0.00000107 0.00000000 0.00000046 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.86761 2.59301 2.37835 2.74665 1.88674 2.94651 2.94929 2.92960 2.93645 2.93063 2.10015 2.09525 2.93406 2.91794 2.09850 2.90357 2.08979 2.09490 2.89225 2.08953 2.09031 2.09554 2.09099 2.09075 2.09109 2.09069 2.08746 2.08991 2.08960 2.09208 2.09002 2.91622 2.91098 2.08868 2.67857 2.67169 2.66893 2.07113 2.67191 2.06758 2.67419 2.07116 2.67125 2.07107 2.07097 2.04661 1.87007 1.90080 1.90578 1.93661 1.89314 1.93227 1.89459 1.99728 1.89463 1.90557 1.88859 1.91172 1.86112 1.92144 1.94282 1.89480 1.93210 1.88821 1.88285 1.95703 1.91613 1.90410 1.91867 1.88682 1.87917 1.89628 1.85209 1.85940 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0.00013 0.00010 0.00010 0.00013 0.00010 0.00009 0.00013 0.00013 0.00012 0.00016 -0.00013 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00014 -0.00014 -0.00016 -0.00006 -0.00005 -0.00004 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00007 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00008 -0.00004 -0.00005 0.00012 0.00014 0.00018 0.00010 0.00012 0.00016 0.00015 0.00017 0.00020 -0.00037 -0.00038 -0.00046 -0.00040 -0.00042 -0.00050 -0.00017 -0.00004 -0.00013 0.00001 -0.00010 0.00003 0.00009 0.00006 -0.00004 -0.00007 -0.00011 -0.00016 0.00002 -0.00003 0.00004 0.00003 0.00007 0.00006 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00011 0.00001 0.00002 0.00005 -0.00006 -0.00002 0.00006 0.00000 0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00004 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0.00017 0.00031 0.00030 0.00024 0.00033 0.00032 0.00026 -0.00005 -0.00002 -0.00009 -0.00008 -0.00005 -0.00013 -0.00018 -0.00015 -0.00022 0.00008 0.00011 0.00009 0.00012 0.00014 0.00012 0.00016 0.00018 0.00016 0.00017 0.00014 0.00011 0.00024 0.00022 0.00019 0.00015 0.00012 0.00009 -0.00024 -0.00022 -0.00023 -0.00026 -0.00023 -0.00024 -0.00018 -0.00015 -0.00016 0.00008 0.00011 0.00014 0.00004 0.00007 0.00010 0.00010 0.00012 0.00016 -0.00011 -0.00011 -0.00013 -0.00006 -0.00006 -0.00008 -0.00012 -0.00013 -0.00014 -0.00004 -0.00013 -0.00017 -0.00005 -0.00014 -0.00017 -0.00005 -0.00013 -0.00017 -0.00001 0.00000 -0.00003 0.00010 0.00011 0.00008 0.00009 0.00010 0.00008 -0.00122 -0.00116 -0.00133 -0.00132 -0.00127 -0.00144 0.00106 0.00147 0.00103 0.00145 0.00110 0.00152 0.00039 0.00033 -0.00003 -0.00009 -0.00037 -0.00052 0.00004 -0.00011 0.00001 0.00007 0.00008 0.00013 -0.00004 0.00000 0.00011 0.00015 -0.00001 -0.00003 -0.00007 -0.00009 0.00002 0.00004 -0.00002 0.00000 2.86767 2.59288 2.37845 2.74676 1.88676 2.94648 2.94927 2.92960 2.93647 2.93056 2.10015 2.09524 2.93402 2.91796 2.09852 2.90358 2.08978 2.09490 2.89231 2.08951 2.09030 2.09553 2.09100 2.09075 2.09109 2.09069 2.08746 2.08991 2.08960 2.09208 2.09001 2.91622 2.91090 2.08872 2.67860 2.67170 2.66891 2.07113 2.67190 2.06756 2.67419 2.07116 2.67123 2.07108 2.07097 2.04654 1.86990 1.90080 1.90578 1.93652 1.89320 1.93224 1.89465 1.99719 1.89464 1.90557 1.88863 1.91172 1.86116 1.92141 1.94280 1.89478 1.93211 1.88825 1.88287 1.95700 1.91616 1.90414 1.91865 1.88677 1.87920 1.89634 1.85212 1.85928 1.96411 1.93639 1.94977 1.93219 1.92806 1.90656 1.92042 1.90109 1.87436 1.93469 1.93949 1.93950 1.88192 1.88330 1.88258 1.92642 1.96958 1.93034 1.87678 1.88335 1.87420 1.94010 1.93268 1.94380 1.88084 1.88277 1.88111 2.18705 1.96669 2.12944 1.88938 1.96260 1.88417 1.92564 1.89040 1.90985 2.10182 2.09458 2.08675 2.09788 2.09018 2.09511 2.09718 2.07341 2.11224 2.09787 2.09051 2.09480 2.09942 2.08902 2.09471 2.08722 2.09744 2.09851 1.43607 -2.73111 -0.65113 0.08627 -3.05880 -0.29472 1.83717 -2.33750 0.92600 -1.18527 3.07540 2.99047 0.87920 -1.14332 -1.20509 2.96682 0.94431 -0.91956 -3.05769 1.16999 -2.99193 1.15313 -0.90238 1.21412 -0.92401 -2.97952 1.06390 -3.12682 -1.03032 3.13312 -1.05760 1.03891 -1.04941 1.04306 3.13956 -1.06860 1.03180 3.13167 3.10192 -1.08087 1.01900 1.02566 3.12606 -1.05725 -0.95343 -3.10268 1.11054 1.16115 -0.98810 -3.05806 -3.09950 1.03443 -1.03553 0.95224 3.08397 -1.14116 3.10774 -1.04372 1.01434 -1.11575 1.01598 3.07404 -1.02342 1.06675 -3.12347 3.11664 -1.07637 1.01659 1.05367 -3.13934 -1.04638 3.03485 0.98910 -1.20995 -1.11163 3.12581 0.92676 0.93518 -1.11057 2.97357 -3.06477 1.08222 -0.96810 -0.99293 -3.12913 1.10374 1.19887 -0.93733 -2.98765 -2.83454 1.29428 -0.79578 0.30371 -1.85066 2.34247 2.91034 -0.22187 -1.26162 1.88936 0.81664 -2.31557 -3.13946 0.00904 -0.00721 3.14129 -3.13961 0.03038 0.01129 -3.10191 -0.00166 3.13636 3.13300 -0.01216 -0.00653 -3.13884 3.10602 -0.02628 0.00646 3.14058 -3.13155 0.00257 -0.00238 -3.13649 3.12990 -0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.007932 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 8 13 13 14 39 5 7 10 11 6 21 22 9 12 23 8 24 25 9 26 27 28 29 30 31 32 33 34 35 36 37 14 15 38 16 17 18 40 19 41 20 42 20 43 44 1.5175 1.3722 1.2586 1.4535 0.9984 1.5592 1.5607 1.5503 1.5539 1.5508 1.1114 1.1088 1.5526 1.5441 1.1105 1.5365 1.1059 1.1086 1.5305 1.1057 1.1061 1.1089 1.1065 1.1064 1.1066 1.1063 1.1046 1.1059 1.1058 1.1071 1.106 1.5432 1.5404 1.1053 1.4174 1.4138 1.4123 1.096 1.4139 1.0941 1.4151 1.096 1.4136 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 14 5 5 5 7 7 10 4 4 4 6 6 21 5 5 5 9 9 12 4 4 4 8 8 24 1 1 1 7 7 9 6 6 6 8 8 27 4 4 4 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 1 1 2 3 3 3 13 13 15 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 39 7 10 11 10 11 11 6 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 7 9 26 9 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 13 15 38 15 38 38 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 117.2624 107.147 108.9078 109.1932 110.9595 108.4689 110.7107 108.5521 114.4357 108.5541 109.1812 108.2082 109.5337 106.6341 110.0905 111.3154 108.5638 110.7012 108.1865 107.8794 112.1297 109.7864 109.097 109.932 108.1067 107.6684 108.6486 106.1171 106.5356 112.5331 110.9496 111.7114 110.7068 110.4715 109.2366 110.0295 108.9275 107.3912 110.8475 111.1236 111.1264 107.8267 107.9058 107.8647 110.3742 112.8536 110.5969 107.5307 107.9078 107.3841 111.1581 110.7358 111.3721 107.7642 107.8743 107.7796 125.312 112.6728 122.015 108.2634 112.4596 107.9518 110.304 108.3219 109.4263 120.4211 120.013 119.5639 120.1991 119.7579 120.0417 120.1584 118.8051 121.0159 120.1981 119.7787 120.0228 120.2871 119.6948 120.016 119.5901 120.1741 120.2344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 13 13 13 8 8 39 39 39 7 7 7 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 9 9 9 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 7 7 7 26 26 26 1 1 1 2 2 2 3 3 13 13 38 38 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 26 2 14 13 15 38 6 21 22 6 21 22 6 21 22 8 24 25 8 24 25 8 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 12 23 9 12 23 9 12 23 8 27 28 8 27 28 8 27 28 35 36 37 35 36 37 35 36 37 1 9 26 1 9 26 1 9 26 6 27 28 6 27 28 6 27 28 3 15 38 3 15 38 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 82.2778 -156.4893 -37.315 4.9765 -175.2163 -16.967 105.1617 -134.0249 53.0426 -67.924 176.1976 171.324 50.3574 -65.521 -69.0652 169.9681 54.0898 -52.6844 -175.1915 67.0406 -171.4205 66.0724 -51.6956 69.5739 -52.9332 -170.7011 60.952 -179.1599 -59.0376 179.5078 -60.6041 59.5182 -60.1356 59.7525 179.8748 -61.2359 59.1098 179.4252 177.7128 -61.9415 58.3739 58.7576 179.1032 -60.5814 -54.6134 -177.758 63.6423 66.544 -56.6006 -175.2002 -177.5782 59.2772 -59.3224 54.5544 176.692 -65.3917 178.0577 -59.8046 58.1116 -63.9334 58.2042 176.1205 -58.6314 61.1267 -178.9547 178.5741 -61.6678 58.2507 60.378 -179.8639 -59.9453 173.8865 56.6787 -69.3152 -63.689 179.1032 53.1093 53.5845 -63.6233 170.3828 -175.5976 62.0065 -55.4666 -56.8964 -179.2923 63.2346 68.6848 -53.7111 -171.1842 -162.3375 74.2233 -45.5181 17.477 -105.9622 134.2964 166.6895 -12.7964 -72.3448 108.1693 46.7267 -132.7592 -179.9 0.4995 -0.4118 179.9877 -179.8651 1.7705 0.6445 -177.7199 -0.0959 179.696 179.5035 -0.7046 -0.3719 -179.8423 177.9557 -1.5146 0.3706 179.9435 -179.4208 0.1521 -0.1375 -179.7102 179.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306319 0.000000 3.592088 2.692885 0.000000 3.800684 4.366763 6.312218 0.000000 4.234187 5.403655 7.282921 1.547173 0.000000 3.764515 5.233999 7.210712 2.581838 1.537881 0.000000 2.412300 3.095287 4.828099 1.543516 2.529528 2.965691 0.000000 1.425178 2.777023 4.710162 2.568391 2.954850 2.534363 1.529696 0.000000 2.394120 4.244526 5.954637 2.995176 2.526967 1.531926 2.525034 1.526362 0.000000 4.907845 5.257018 6.839415 1.540600 2.512284 3.906076 2.509638 3.893921 4.347451 0.000000 4.449374 4.434803 6.782083 1.540884 2.539773 3.167583 2.535740 3.154539 3.751631 2.490499 0.000000 4.905770 6.634037 8.441084 3.919981 2.519640 1.528740 4.365312 3.880905 2.514701 5.020498 4.548834 0.000000 1.368420 1.224597 2.392036 4.336849 5.145759 4.892858 2.861871 2.366360 3.666345 5.244329 4.782855 6.161710 0.000000 2.365841 2.427985 1.420349 5.449253 6.210134 6.036557 3.908626 3.618543 4.698963 6.116571 6.107357 7.170455 1.516180 0.000000 2.915604 3.466047 2.380777 5.282187 5.978062 6.068652 3.809769 3.942052 4.831955 5.650238 6.248695 7.103198 2.518126 1.508950 0.000000 3.165436 4.460705 3.611957 5.520118 5.871072 5.867785 4.154632 4.144339 4.600786 5.920811 6.688711 6.644937 3.333315 2.500064 1.386144 0.000000 3.936313 3.941890 2.733745 5.441976 6.352660 6.743614 4.120456 4.691052 5.706944 5.454277 6.389616 7.860749 3.333045 2.499969 1.386143 2.415929 0.000000 4.318845 5.612625 4.729423 5.896106 6.148583 6.382825 4.743901 5.038416 5.318705 5.994424 7.232091 7.015609 4.560195 3.781828 2.400767 1.394881 2.789673 0.000000 4.912023 5.209957 4.098216 5.823146 6.610087 7.196335 4.714136 5.497029 6.300133 5.534236 6.956549 8.176558 4.560117 3.781853 2.400840 2.789698 1.394985 2.415843 0.000000 5.070071 5.926532 4.923605 6.040021 6.512745 7.029742 4.998492 5.648500 6.127778 5.806754 7.357270 7.782524 5.063261 4.281116 2.772166 2.415935 2.416002 1.394756 1.394794 0.000000 4.431270 5.842476 7.376973 2.169768 1.099085 2.156466 2.831832 3.380750 2.812549 2.651999 3.476822 2.703828 5.394715 6.235953 5.759102 5.457949 6.106628 5.518326 6.160735 5.876538 0.000000 5.283209 6.298343 8.292496 2.179567 1.097940 2.166546 3.483193 3.948242 3.474688 2.794788 2.719750 2.755250 6.153609 7.267057 7.037033 6.943704 7.332180 7.150126 7.528064 7.439855 1.756164 0.000000 4.106799 5.220327 7.477026 2.862199 2.160369 1.096831 3.364815 2.802075 2.149570 4.288965 2.870701 2.130788 5.102267 6.409459 6.653355 6.615889 7.316807 7.257115 7.901462 7.873738 3.057379 2.471265 0.000000 2.709757 2.510195 4.254450 2.165611 3.477419 3.965250 1.096338 2.181345 3.484060 2.766479 2.714973 5.416208 2.598357 3.624201 3.644344 4.337622 3.711731 4.989875 4.456711 5.042016 3.824813 4.312706 4.191087 0.000000 2.590678 3.634924 4.765544 2.172009 2.836453 3.391990 1.099307 2.147214 2.808825 2.656273 3.477167 4.566487 3.097348 3.747403 3.245594 3.380835 3.517546 3.759643 3.883160 3.994848 2.697796 3.841479 4.054852 1.741655 0.000000 2.053048 2.610840 4.989216 2.881810 3.381523 2.817727 2.174730 1.096838 2.144629 4.308668 2.891649 4.218445 2.637391 4.095026 4.705044 5.079080 5.404944 6.058767 6.334559 6.623618 4.067215 4.198461 2.640913 2.511690 3.063905 0.000000 2.655752 4.525556 6.212192 3.993696 3.482525 2.172213 3.470264 2.154876 1.097580 5.407294 4.515138 2.766409 3.940677 4.955278 5.314769 5.041414 6.348480 5.897329 7.047476 6.848552 3.813584 4.311786 2.468078 4.311878 3.798777 2.438593 0.000000 2.587191 4.710495 5.969577 3.417120 2.834413 2.172716 2.822995 2.156455 1.098684 4.510476 4.489727 2.726262 3.900902 4.617434 4.465786 3.954888 5.376094 4.507473 5.794762 5.411595 2.677045 3.831233 3.063901 3.822326 2.662000 3.049569 1.747027 0.000000 5.867151 6.210017 7.911048 2.189480 2.762356 4.245553 3.478383 4.733954 5.001401 1.095910 2.739707 5.187069 6.262222 7.193822 6.739886 6.959721 6.528033 6.967130 6.536062 6.758801 2.963569 2.596367 4.529571 3.769388 3.686694 5.039140 6.030637 5.214549 0.000000 5.095045 4.983688 6.464114 2.189604 3.481503 4.747346 2.762320 4.236367 5.002037 1.095887 2.737650 5.984592 5.140393 5.955082 5.530599 6.034352 5.125148 6.152692 5.264124 5.788261 3.683155 3.794728 5.018281 2.567678 2.969793 4.550377 6.026771 5.211841 1.770884 0.000000 4.975340 5.617490 6.837214 2.190884 2.764551 4.156662 2.760888 4.144612 4.445843 1.095858 3.464130 5.091677 5.386584 6.034296 5.319593 5.411507 5.089055 5.266170 4.934346 5.026309 2.445289 3.176472 4.774796 3.143482 2.448199 4.790738 5.542452 4.336104 1.769038 1.768719 0.000000 5.483482 5.519823 7.859685 2.186775 2.786835 3.567850 3.495793 4.137689 4.485865 2.733423 1.096059 4.726339 5.874716 7.185056 7.254913 7.632131 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7.798349 8.920737 8.191870 9.373488 7.767870 8.037166 10.014032 9.314732 8.529043 11.697485 10.629118 11.209669 5.460151 5.154934 5.015474 2.520766 4.347165 0.000000 6.344542 6.885060 6.173583 8.033298 8.781773 9.207687 6.766452 7.308843 8.098101 7.830851 9.103645 10.147665 6.182753 5.473437 3.933022 3.444337 3.445782 2.182337 2.181578 1.095910 8.298103 9.751676 9.895747 6.442195 6.010808 8.061174 8.666294 7.519994 8.852797 7.503501 7.239166 10.000317 9.508502 8.829031 11.006446 9.712067 10.626068 5.934248 6.612065 4.349499 4.357719 2.514343 2.513648 0.000000 0.5328773 0.1728166 0.1619866 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12515 LenP2D= 39424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.08D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.212046451787 -886.246553051785 -0.034506599998 -886.554218012750 -0.307664960965 -885.226550008787 1.327668003963 -886.553559005086 -1.327008996298 -886.703305871601 -0.149746866516 -886.705115018403 -0.001809146802 -886.705629013581 -0.000513995178 -886.705701123358 -0.000072109777 -886.705703910587 -0.000002787229 -886.705840626300 -0.000136715713 -886.705841048238 -0.000000421938 -886.705841151005 -0.000000102766 -886.705841477970 -0.000000326966 -886.705841531006 -0.000000053035 -886.705841533681 -0.000000002676 -886.705841533899 -0.000000000217 -886.705841533949 -0.000000000050 -886.705841534 18 8.834654550008e+02 -5.360496057379e+03 1.943568482527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605740. IVT= 207614 IEndB= 207614 NGot= 2818572288 MDV= 2341685549 LenX= 2341685549 LenY= 2341623604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74000841e-01 -5.21327663e-01 6.55800375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023625700 -0.004277991 0.019939790 -0.012366996 0.022691003 -0.026403506 0.020754903 -0.000298528 -0.018047573 -0.003448441 -0.002713623 -0.004092534 0.002139589 0.004285397 -0.000014567 0.000000154 -0.005511466 0.000819519 -0.000369221 -0.005206071 -0.003668939 -0.036600189 -0.006158321 -0.008880926 0.005282968 0.003150614 0.003366894 0.001578480 0.000096165 0.001130824 -0.000641603 0.001658847 0.000240585 -0.002353726 0.002044682 0.001127255 0.010921176 -0.011799432 0.018013461 0.007715591 0.003850867 0.009582905 -0.005313369 0.024417010 0.004381514 -0.002198205 -0.007346432 0.013751033 0.002853051 -0.002816140 -0.019463923 -0.002310474 -0.007242377 0.009646773 0.002884071 -0.004723933 -0.008649565 0.002438686 -0.013666192 -0.002090910 0.004257799 -0.005890428 0.002679467 -0.006049578 -0.001166306 -0.003372958 -0.003776464 0.007058656 -0.003332999 0.000932382 0.005526885 -0.004304265 0.001737689 -0.005952012 0.004962644 -0.003566642 0.006048676 -0.004669027 -0.001715279 0.005197766 0.004399698 0.003614220 -0.006872917 -0.000226686 -0.006197381 -0.001907794 -0.002512964 0.003597685 0.002747970 -0.005272457 0.003705139 -0.005282383 0.002942951 -0.005682339 -0.003002200 -0.002307483 -0.001541454 0.005563306 0.004542552 0.003988322 0.002423785 -0.004434481 -0.006434841 -0.002711286 -0.001578643 0.003767653 -0.005803661 0.001970152 -0.001462647 0.003349191 0.006567043 -0.005690458 -0.005247044 0.014300449 0.000140202 0.016890226 -0.004083655 -0.002237061 0.004004723 0.004528403 0.001109218 0.007696567 -0.000294423 -0.000587286 -0.004199781 0.005227426 0.002130862 -0.002135954 -0.005790109 0.001368113 -0.006770064 -0.000628746 0.036600189 0.008243527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.732170671864 -886.732215822153 -0.000045150289 -886.732215299847 0.000000522307 -886.732216025462 -0.000000725616 -886.732216082025 -0.000000056562 -886.732216088704 -0.000000006679 -886.732216089064 -0.000000000360 -886.732216089111 -0.000000000047 -886.732216089119 -0.000000000008 -886.732216089 9 8.821921406731e+02 -5.234869254693e+03 1.881333064677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605740. IVT= 207614 IEndB= 207614 NGot= 2818572288 MDV= 2341685549 LenX= 2341685549 LenY= 2341623604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818141 -18.776370 -18.759465 -10.039436 -9.972393 -9.965631 -9.919948 -9.917401 -9.911040 -9.906261 -9.905087 -9.904655 -9.904622 -9.902314 -9.901081 -9.898445 -9.894336 -9.888713 -9.885322 -9.885083 -1.022508 -0.951163 -0.927683 -0.778583 -0.775144 -0.721012 -0.711642 -0.691695 -0.672243 -0.638256 -0.620805 -0.617597 -0.614856 -0.573022 -0.544395 -0.530970 -0.520274 -0.506153 -0.490245 -0.473502 -0.466888 -0.438379 -0.431504 -0.422251 -0.418101 -0.409561 -0.405290 -0.396515 -0.390584 -0.381487 -0.378426 -0.371505 -0.363819 -0.357423 -0.353126 -0.343209 -0.334205 -0.328553 -0.326593 -0.322472 -0.319044 -0.311842 -0.306098 -0.299900 -0.298207 -0.291947 -0.288729 -0.278608 -0.274930 -0.270232 -0.258339 -0.250936 -0.226544 -0.223999 -0.215735 -0.061700 -0.036087 -0.030877 0.033233 0.055779 0.076050 0.078309 0.085826 0.092453 0.095669 0.101951 0.111727 0.114487 0.120094 0.128528 0.129317 0.131841 0.135526 0.138913 0.140561 0.147202 0.152592 0.156188 0.158455 0.163581 0.164295 0.171711 0.172431 0.177136 0.180978 0.181850 0.185961 0.193083 0.197680 0.209472 0.211860 0.216606 0.225280 0.227673 0.231863 0.236253 0.249365 0.250638 0.257398 0.270397 0.271096 0.273779 0.276896 0.278755 0.282839 0.297046 0.300351 0.307765 0.319858 0.327260 0.328326 0.337185 0.346345 0.347834 0.356063 0.358472 0.361513 0.369243 0.375845 0.379299 0.383529 0.391289 0.395173 0.399588 0.404047 0.407337 0.415705 0.423253 0.431535 0.439021 0.445395 0.447364 0.462590 0.466291 0.478533 0.482964 0.492898 0.508244 0.514705 0.517071 0.527559 0.534086 0.547814 0.580624 0.586837 0.589082 0.604053 0.613147 0.622548 0.632598 0.644631 0.664088 0.674635 0.705476 0.713256 0.735223 0.754395 0.785349 0.801287 0.814839 0.836155 0.847360 0.855754 0.865602 0.889707 0.899728 0.918893 0.925282 0.932292 0.951609 0.960909 0.967109 0.974679 0.986768 1.002244 1.008856 1.021148 1.032236 1.040209 1.048938 1.063977 1.075882 1.084899 1.094403 1.098915 1.111876 1.125556 1.141934 1.163036 1.173653 1.180647 1.186798 1.192479 1.229646 1.233301 1.260920 1.275663 1.285992 1.311588 1.333679 1.345445 1.427769 1.448035 1.480203 1.503272 1.667632 1.724829 1.801153 22.288815 22.432409 22.459214 22.547556 22.556722 22.560659 22.578390 22.613564 22.645300 22.646664 22.655346 22.658621 22.667826 22.681689 22.692011 22.711501 22.780377 41.509851 41.531686 41.541769 29.115019 29.117222 29.118043 15.955986 15.957705 15.958913 15.960577 15.954991 15.959171 15.956036 15.956061 15.954840 15.956307 15.956241 15.954878 15.955828 15.956991 15.956794 15.956353 15.956288 2.473266 2.650012 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1.15482 0.44949 0.35258 0.35709 1.17440 0.81401 0.72318 0.49755 0.84207 0.85687 0.85792 -0.01341 -0.07134 -0.04878 1.17432 0.81412 0.72067 0.66970 0.89956 0.88265 0.86913 0.18966 0.15683 0.09543 1.17433 0.81414 0.72212 0.55374 0.85114 0.89387 0.86528 0.03547 0.11012 0.01108 1.17428 0.81410 0.72192 0.66203 0.88659 0.89092 0.89174 0.12356 0.15031 0.18371 1.17450 0.81391 0.74578 0.58568 0.67234 0.96172 0.89296 -0.00660 0.13637 0.03797 1.17428 0.81414 0.72299 0.64974 0.86787 0.92374 0.87825 0.09210 0.21691 0.14135 1.17427 0.81423 0.72443 0.71862 0.91851 0.88347 0.89840 0.23636 0.17856 0.20443 1.17426 0.81427 0.72315 0.71296 0.91326 0.88670 0.90427 0.22551 0.17044 0.22036 1.17426 0.81429 0.72396 0.71470 0.90299 0.91286 0.88736 0.20704 0.22823 0.18010 1.17463 0.81391 0.80756 0.25675 0.88359 0.75576 0.79863 0.05587 0.14141 0.10178 1.17437 0.81395 0.73620 0.66147 0.81880 0.81136 0.94426 0.07267 0.04867 0.22352 1.17441 0.81396 0.75599 0.40589 0.85197 0.88626 0.84175 0.02298 -0.15871 0.01695 1.17438 0.81407 0.75170 0.54936 0.86051 0.90897 0.84558 0.21020 0.01251 0.23753 1.17439 0.81405 0.75277 0.55399 0.84079 0.94449 0.82497 0.14065 0.14666 0.18664 1.17442 0.81416 0.75541 0.51905 0.84133 0.92779 0.83404 0.10529 0.11393 0.14253 1.17442 0.81415 0.75583 0.52116 0.85347 0.90976 0.83906 0.19744 -0.04282 0.19795 1.17442 0.81418 0.75567 0.53244 0.84220 0.93013 0.82911 0.12756 0.10653 0.12765 0.51235 0.29823 0.51396 0.28545 0.51757 0.26430 0.51293 0.24787 0.51099 0.27667 0.51438 0.22825 0.51341 0.26680 0.51048 0.28742 0.51057 0.27661 0.51049 0.27189 0.51133 0.27573 0.51077 0.27808 0.51411 0.27321 0.51032 0.26897 0.51076 0.27098 0.51021 0.27938 0.51090 0.27103 0.51020 0.22979 0.47198 0.16136 0.51428 0.23974 0.51128 0.22309 0.51632 0.25904 0.51598 0.25799 0.51600 0.25654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262626 -0.259245 -0.455802 0.367540 -0.472086 -0.031285 -0.499152 -0.014628 -0.481370 -0.751295 -0.745164 -0.745769 0.210103 -0.305274 0.388538 -0.364811 -0.379407 -0.227942 -0.220417 -0.239900 0.189421 0.200588 0.218135 0.239202 0.212341 0.257366 0.219787 0.202101 0.212820 0.217628 0.212935 0.211146 0.212681 0.220706 0.218262 0.210408 0.218064 0.260007 0.366654 0.245975 0.265634 0.224644 0.226030 0.227460 0.00000 -1.38191445e+00 -9.39067500e-01 6.17317774e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5125 -2.3869 0.0157 4.2468 -120.7636 -122.6221 -120.0308 -7.5351 -6.1450 -0.2085 0.3753 -1.4833 1.1080 -7.5351 -6.1450 -0.2085 -24.5727 -5.5156 1.0236 6.6469 -19.7161 -42.4982 7.9428 9.9576 2.7326 -7.4802 -7087.4118 -1522.9078 -1265.3184 -90.7597 -214.9250 -54.6725 -111.5436 -23.5418 -73.2690 -1443.9967 -1378.6311 -477.6238 -17.8684 -57.0849 21.3295 0 -886.7322161 3.477E-9 1.998E-5 0.279008,-1.1027876,0.8237796,-5.6021427,-4.5686768,-0.1549863 C01 [X(C17H24O3)] -1.3819144 -0.9390675 0.0061732 @ 0.000031536 0.000016111 -0.000027069 -0.000012811 0.000050342 -0.000059072 0.000008765 0.000013801 -0.000035813 0.000002989 0.000006086 0.000009354 -0.000002586 -0.000000687 0.000001206 0.000003102 -0.000002750 -0.000011860 0.000031552 -0.000009411 -0.000030838 -0.000010272 0.000002356 0.000001814 -0.000016984 -0.000003800 0.000034775 -0.000002296 0.000003330 -0.000014873 -0.000003013 0.000000831 -0.000007376 -0.000016871 -0.000008351 -0.000008059 -0.000020617 -0.000061009 0.000120094 -0.000021982 -0.000020089 0.000053095 -0.000006101 0.000046227 -0.000006107 -0.000002623 -0.000031653 0.000004476 0.000059044 -0.000020289 -0.000014017 0.000003611 0.000014039 0.000006122 -0.000020445 0.000002836 0.000027235 0.000008191 0.000010005 -0.000003819 0.000005344 -0.000003479 -0.000012018 0.000007326 -0.000002308 -0.000012828 -0.000002276 -0.000001188 -0.000014098 -0.000006517 0.000007675 0.000009050 -0.000006415 0.000004196 0.000000166 0.000007089 -0.000003944 -0.000003259 -0.000007760 -0.000013480 -0.000007473 -0.000002250 -0.000010021 -0.000017591 0.000009048 0.000000417 -0.000014425 0.000006183 0.000002840 -0.000003146 0.000008411 0.000001947 -0.000008108 0.000005595 0.000002743 -0.000005042 0.000005520 0.000000239 0.000004869 0.000002975 0.000009498 0.000000766 -0.000002101 -0.000011344 -0.000009733 -0.000001376 -0.000011775 -0.000013257 -0.000004365 -0.000013620 -0.000009423 -0.000013716 0.000005422 -0.000005238 -0.000003654 -0.000011325 0.000039817 -0.000003271 0.000000967 0.000002233 -0.000022860 0.000014623 0.000026256 -0.000002887 -0.000000125 -0.000001655 0.000005859 0.000015840 0.000009370 0.000003912 0.000008278 0.000005499 252.18009999999987 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000002893 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29643.inp" -scrdir="/scratch/" chk=000002893-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002893 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000068 0.076989 0.025979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.6118349834 248 576 248 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337368 0.000000 3.636944 2.709448 0.000000 3.886052 4.577403 6.972285 0.000000 4.297917 5.528456 7.769040 1.559226 0.000000 3.835413 5.242578 7.342442 2.614732 1.550824 0.000000 2.480863 3.342381 5.513847 1.560699 2.538521 2.998655 0.000000 1.517472 2.815084 4.887247 2.569691 2.941265 2.536462 1.536504 0.000000 2.436116 4.218214 5.987766 3.031893 2.543613 1.552639 2.550625 1.530512 0.000000 4.989923 5.575637 7.839235 1.550280 2.534542 3.945953 2.524302 3.904753 4.388504 0.000000 4.537334 4.559996 7.208016 1.553903 2.564989 3.199046 2.562366 3.150462 3.786380 2.520100 0.000000 4.980314 6.630950 8.515561 3.970764 2.555432 1.544108 4.415450 3.903466 2.547533 5.079806 4.595232 0.000000 1.372161 1.258570 2.428963 4.617467 5.341874 4.965227 3.175769 2.468427 3.680803 5.622496 4.977894 6.216692 0.000000 2.428323 2.454539 1.453465 5.991277 6.653784 6.254790 4.468396 3.842158 4.830444 6.855288 6.480308 7.363098 1.543198 0.000000 3.080617 3.407151 2.489209 6.153260 6.885795 6.772784 4.598755 4.422493 5.397165 6.703197 6.885548 7.862936 2.530637 1.540422 0.000000 3.148260 4.272426 3.795913 5.932498 6.452180 6.418065 4.439096 4.387477 5.065684 6.371514 6.943095 7.339307 3.212484 2.567726 1.417439 0.000000 4.317120 4.047033 2.819917 6.977149 7.901574 7.943697 5.475582 5.529942 6.651108 7.328720 7.613759 9.118001 3.527612 2.559382 1.413800 2.446520 0.000000 4.406441 5.437147 4.931689 6.575336 7.124827 7.323209 5.197412 5.465304 6.100241 6.704106 7.707423 8.192043 4.494784 3.866911 2.453113 1.412336 2.825441 0.000000 5.303336 5.260634 4.228257 7.527380 8.456086 8.688545 6.102896 6.416243 7.466912 7.614936 8.313014 9.814781 4.724124 3.861885 2.450822 2.823547 1.413912 2.444640 0.000000 5.344841 5.857937 5.109974 7.347001 8.106694 8.415329 5.983327 6.392691 7.232215 7.323231 8.358760 9.401459 5.123137 4.377530 2.837114 2.451093 2.452200 1.415122 1.413564 0.000000 4.465753 5.999364 8.001252 2.183820 1.111351 2.171923 2.823182 3.359757 2.815509 2.674687 3.510147 2.749609 5.617231 6.764678 6.793790 6.145298 7.825385 6.662081 8.233604 7.707746 0.000000 5.363033 6.427422 8.780227 2.190102 1.108758 2.187295 3.501924 3.947628 3.505608 2.808912 2.750815 2.791013 6.355569 7.713748 7.963060 7.542303 8.938922 8.168920 9.469772 9.118110 1.780425 0.000000 4.175712 5.148447 7.419816 2.880218 2.175948 1.110478 3.388126 2.791203 2.172583 4.318881 2.879450 2.161090 5.103693 6.499513 7.198260 7.042201 8.319182 8.038371 9.175114 9.052900 3.083401 2.500723 0.000000 2.752618 2.828085 5.063699 2.197097 3.503275 4.000930 1.105870 2.177683 3.502627 2.808931 2.746880 5.470490 2.948260 4.213669 4.285030 4.393011 4.927588 5.105592 5.568457 5.651037 3.838589 4.349853 4.210061 0.000000 2.641594 3.956176 5.708353 2.190162 2.822425 3.396751 1.108571 2.156041 2.806061 2.679516 3.511494 4.585188 3.489912 4.499212 4.315995 3.844692 5.221967 4.419016 5.654268 5.304148 2.653666 3.836299 4.060316 1.787748 0.000000 2.116712 2.466527 4.840327 2.907070 3.416700 2.876254 2.190523 1.105730 2.194813 4.335622 2.902201 4.293300 2.570977 4.074477 4.913008 5.149009 5.917404 6.295959 6.936324 7.105156 4.094307 4.249353 2.682732 2.487780 3.082859 0.000000 2.686050 4.390794 5.910071 4.039350 3.510071 2.198990 3.504946 2.173870 1.106143 5.457681 4.557704 2.798475 3.820433 4.846704 5.650161 5.422891 6.964590 6.586051 7.902453 7.743166 3.828051 4.355475 2.502211 4.333557 3.805758 2.499331 0.000000 2.614323 4.748221 6.192737 3.420893 2.820186 2.185152 2.814106 2.161758 1.108909 4.510860 4.502744 2.766798 3.979815 4.882702 5.191409 4.583241 6.483961 5.486209 7.148423 6.722033 2.637301 3.830854 3.088961 3.815024 2.614018 3.093846 1.785074 0.000000 5.959890 6.507174 8.870045 2.201972 2.791817 4.287492 3.502595 4.748521 5.049264 1.106506 2.769207 5.247295 6.623303 7.908832 7.803991 7.458874 8.427198 7.770020 8.699030 8.389027 3.004236 2.611519 4.561983 3.819947 3.715310 5.075019 6.088215 5.224005 0.000000 5.177218 5.352987 7.584372 2.205377 3.511714 4.795318 2.779736 4.253231 5.047793 1.106380 2.770156 6.052112 5.552764 6.736304 6.508859 6.336943 6.937900 6.604804 7.178491 7.020924 3.710722 3.821025 5.053140 2.610480 3.009406 4.569829 6.081342 5.217847 1.788293 0.000000 5.044542 5.966257 7.974371 2.205546 2.780271 4.190833 2.770811 4.156643 4.479567 1.106554 3.499635 5.145768 5.795898 6.866361 6.521512 5.976110 7.170405 6.141996 7.304361 6.821225 2.453720 3.183530 4.804539 3.186060 2.459141 4.820036 5.584879 4.324985 1.789332 1.788765 0.000000 5.584210 5.649302 8.309956 2.199013 2.824273 3.614532 3.526703 4.146530 4.537814 2.751498 1.106345 4.787360 6.079210 7.581969 7.959759 7.955458 8.673251 8.655258 9.315438 9.309486 3.777479 2.553777 3.228186 3.766172 4.356329 3.911247 5.297457 5.223484 2.537831 3.099698 3.777483 0.000000 4.274470 4.239134 6.893635 2.228930 2.844186 2.901407 2.862668 2.872030 3.426012 3.509898 1.104634 4.297394 4.695283 6.235910 6.877463 7.029830 7.700344 7.960011 8.554871 8.676102 3.890314 3.097336 2.271320 3.119086 3.902414 2.319883 3.972242 4.342026 3.793479 3.802995 4.389268 1.783383 0.000000 4.718071 4.248683 6.901746 2.201549 3.529865 4.184879 2.800434 3.545820 4.513014 2.769876 1.105933 5.639450 4.870063 6.330161 6.682065 6.903363 7.226497 7.620725 7.910888 8.096133 4.355843 3.778844 3.868434 2.526607 3.766924 3.200907 5.262333 5.198135 3.127055 2.559251 3.791345 1.788724 1.781378 0.000000 5.937561 7.420219 9.463402 4.285957 2.807928 2.199902 5.053954 4.727530 3.518225 5.247719 4.736222 1.105770 7.124185 8.346680 8.833775 8.321279 10.045071 9.120974 10.713970 10.295935 3.092111 2.587193 2.514037 6.073058 5.286478 5.005398 3.810442 3.792974 5.180285 6.264428 5.393468 4.669160 4.503617 5.833535 0.000000 5.104326 7.006340 8.696263 4.270151 2.821999 2.195538 4.583480 4.217401 2.815846 5.170695 5.195190 1.107078 6.430148 7.433590 7.754871 7.046276 9.024667 7.771376 9.598760 9.037566 2.556455 3.166777 3.092270 5.685163 4.481839 4.838982 3.176690 2.577122 5.391629 6.182200 4.997183 5.426372 5.059256 6.196672 1.787552 0.000000 5.138649 6.784436 8.500465 4.805900 3.525343 2.202767 5.054555 4.229747 2.797499 6.043387 5.278483 1.105990 6.337847 7.408455 8.068757 7.612341 9.381506 8.578046 10.178634 9.822005 3.775972 3.804272 2.514511 6.068545 5.276430 4.495813 2.593052 3.106944 6.264786 6.959303 6.141704 5.536617 4.778473 6.288964 1.787923 1.787904 0.000000 2.587786 3.216579 2.079543 6.432883 6.857823 6.259396 4.944942 4.073988 4.745162 7.404184 6.993106 7.185125 2.162285 1.105282 2.174189 2.780000 3.340251 4.138977 4.535417 4.859252 6.915087 7.932562 6.552155 4.910134 4.906198 4.368795 4.564348 4.715918 8.434123 7.427206 7.352401 8.073522 6.651649 6.992872 8.225943 7.207612 7.098125 0.000000 3.667341 2.107342 0.998420 6.599091 7.518642 7.152190 5.234521 4.680176 5.926175 7.470211 6.650684 8.428922 2.315727 1.991251 3.017544 4.330060 3.228817 5.443387 4.616701 5.564593 7.865941 8.470964 7.112809 4.661397 5.596493 4.455659 5.905706 6.276839 8.460645 7.142775 7.732087 7.736297 6.328371 6.249338 9.308264 8.710780 8.456988 2.787812 0.000000 2.668298 4.343713 4.166400 5.576953 5.854684 5.668374 4.141502 3.873792 4.271585 6.170763 6.657772 6.452692 3.153254 2.767218 2.180014 1.095995 3.439158 2.178478 3.919533 3.443946 5.509688 6.956384 6.357172 4.359667 3.517032 4.731603 4.566798 3.687376 7.216593 6.322408 5.753722 7.641576 6.665553 6.789184 7.470591 6.117056 6.669865 2.654389 4.694828 0.000000 4.753624 3.949426 2.407856 7.436792 8.450822 8.433505 5.964231 5.932048 7.158139 7.856163 7.871722 9.677150 3.702380 2.737542 2.164847 3.431141 1.094114 3.919055 2.188716 3.449074 8.497922 9.461445 8.680514 5.297641 5.890210 6.129053 7.395782 7.136703 8.933676 7.384883 7.830121 8.941635 7.887007 7.385399 10.588398 9.689495 9.890715 3.600549 2.688744 4.333328 0.000000 4.899941 6.243560 5.911213 6.743597 7.111665 7.366675 5.495105 5.822542 6.227659 6.776658 8.020104 8.074213 5.244490 4.742053 3.444343 2.175660 3.921419 1.096009 3.439171 2.180793 6.494925 8.122447 8.194434 5.577010 4.566952 6.763261 6.757435 5.455076 7.786912 6.801577 6.065233 8.897607 8.323675 8.044636 8.979692 7.518451 8.501012 4.868685 6.431549 2.505389 5.014913 0.000000 6.284622 5.968773 4.845582 8.328512 9.352652 9.651437 6.957036 7.348354 8.471086 8.314552 9.032606 10.824063 5.591469 4.734409 3.441190 3.919483 2.176135 3.439327 1.095965 2.179281 9.155444 10.333961 10.097122 6.316487 6.556840 7.798348 8.920736 8.191870 9.373487 7.767869 8.037166 10.014032 9.314731 8.529043 11.697484 10.629118 11.209668 5.460150 5.154933 5.015474 2.520766 4.347164 0.000000 6.344541 6.885059 6.173583 8.033297 8.781773 9.207688 6.766452 7.308842 8.098100 7.830850 9.103645 10.147665 6.182753 5.473437 3.933022 3.444338 3.445782 2.182337 2.181578 1.095910 8.298103 9.751676 9.895746 6.442195 6.010808 8.061174 8.666293 7.519994 8.852796 7.503501 7.239166 10.000317 9.508501 8.829031 11.006445 9.712066 10.626068 5.934247 6.612065 4.349498 4.357719 2.514342 2.513648 0.000000 C17H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,10,11,20,18,19,16,17,9,5,7,6,15,8,14,13,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:44OO1OCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s7;s6s8;s4;s4;s6;s1s2;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5328773 0.1728166 0.1619866 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= 14196 NPrTT= 71368 LenC2= 12515 LenP2D= 39424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.08D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.268581479389 -886.266111983950 0.002469495439 -886.547934018652 -0.281822034702 -885.524919812114 1.023014206538 -886.631778153535 -1.106858341422 -886.728978761028 -0.097200607492 -886.731765451065 -0.002786690038 -886.731973833753 -0.000208382688 -886.732018268835 -0.000044435082 -886.732125037455 -0.000106768621 -886.732123619475 0.000001417980 -886.732125924410 -0.000002304935 -886.732125949282 -0.000000024873 -886.732126127348 -0.000000178066 -886.732126130771 -0.000000003422 -886.732126130980 -0.000000000209 -886.732126130994 -0.000000000014 -886.732126130986 0.000000000007 -886.732126131 18 8.821925586864e+02 -5.234869683797e+03 1.881333163996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606156. IVT= 208030 IEndB= 208030 NGot= 2818572288 MDV= 2341685133 LenX= 2341685133 LenY= 2341623188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410966. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.41D+02 5.75D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.91D+01 2.46D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.42D-01 5.20D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.23D-05 6.74D-04. 70 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.14D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.20D-12 9.01D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.08D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.632 -11.870 180.849 19.745 9.650 167.219 307.547 -24.068 323.206 47.399 41.879 316.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3474.500S 2017-04-13T01:13:26.000+02:00 -18.81815 -18.77637 -18.75946 -10.03944 -9.97239 -9.96563 -9.91995 -9.91738 -9.91104 -9.90625 -9.90508 -9.90465 -9.90463 -9.90231 -9.90107 -9.89845 -9.89434 -9.88871 -9.88532 -9.88508 -1.02251 -0.95116 -0.92768 -0.77858 -0.77514 -0.72101 -0.71164 -0.69169 -0.67224 -0.63825 -0.62081 -0.61760 -0.61486 -0.57302 -0.54439 -0.53097 -0.52028 -0.50615 -0.49025 -0.47350 -0.46689 -0.43838 -0.43150 -0.42225 -0.41810 -0.40956 -0.40529 -0.39651 -0.39058 -0.38148 -0.37843 -0.37150 -0.36382 -0.35742 -0.35313 -0.34321 -0.33420 -0.32855 -0.32660 -0.32247 -0.31904 -0.31184 -0.30610 -0.29990 -0.29821 -0.29195 -0.28873 -0.27861 -0.27493 -0.27024 -0.25834 -0.25094 -0.22654 -0.22400 -0.21573 -0.06169 -0.03608 -0.03088 0.03322 0.05579 0.07605 0.07831 0.08582 0.09245 0.09567 0.10194 0.11173 0.11449 0.12010 0.12851 0.12931 0.13184 0.13553 0.13891 0.14055 0.14720 0.15258 0.15618 0.15845 0.16357 0.16430 0.17171 0.17243 0.17713 0.18098 0.18185 0.18597 0.19308 0.19768 0.20946 0.21186 0.21660 0.22530 0.22768 0.23186 0.23625 0.24937 0.25064 0.25740 0.27040 0.27109 0.27378 0.27689 0.27876 0.28286 0.29701 0.30035 0.30778 0.31986 0.32721 0.32835 0.33719 0.34637 0.34784 0.35606 0.35848 0.36153 0.36924 0.37585 0.37930 0.38354 0.39132 0.39519 0.39958 0.40401 0.40733 0.41572 0.42330 0.43155 0.43904 0.44540 0.44737 0.46260 0.46634 0.47854 0.48295 0.49291 0.50826 0.51470 0.51713 0.52761 0.53410 0.54781 0.58063 0.58684 0.58908 0.60408 0.61315 0.62256 0.63265 0.64466 0.66404 0.67463 0.70547 0.71328 0.73524 0.75443 0.78539 0.80131 0.81484 0.83615 0.84736 0.85575 0.86561 0.88972 0.89972 0.91890 0.92530 0.93229 0.95159 0.96091 0.96709 0.97468 0.98676 1.00226 1.00886 1.02113 1.03224 1.04022 1.04893 1.06398 1.07588 1.08490 1.09441 1.09892 1.11187 1.12556 1.14194 1.16305 1.17366 1.18064 1.18681 1.19247 1.22964 1.23330 1.26092 1.27566 1.28600 1.31159 1.33369 1.34543 1.42776 1.44801 1.48020 1.50327 1.66763 1.72484 1.80114 22.28882 22.43241 22.45921 22.54756 22.55672 22.56066 22.57839 22.61357 22.64530 22.64667 22.65536 22.65862 22.66783 22.68169 22.69201 22.71150 22.78038 41.50985 41.53169 41.54176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262621 -0.259268 -0.455822 0.367650 -0.472334 -0.031201 -0.499255 -0.014629 -0.481312 -0.751152 -0.745231 -0.745622 0.210171 -0.305486 0.389027 -0.365044 -0.379577 -0.227862 -0.220415 -0.239932 0.189460 0.200593 0.218131 0.239257 0.212343 0.257418 0.219770 0.202048 0.212785 0.217610 0.212900 0.211144 0.212702 0.220728 0.218222 0.210362 0.218042 0.260030 0.366642 0.245983 0.265636 0.224627 0.226010 0.227476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.262621 -0.259268 -0.089181 0.367650 -0.082281 0.186930 -0.047656 0.242789 -0.059494 -0.107858 -0.100657 -0.098997 0.210171 -0.045456 0.389027 -0.119061 -0.113941 -0.003235 0.005595 -0.012457 0.00000 1.37750170e+00 8.78144046e-01 3.51547070e-01 2.08631678e+02 -1.18702259e+01 1.80848969e+02 1.97450132e+01 9.64967739e+00 1.67218663e+02 -17.1612 -7.2895 -2.6429 0.0007 0.0008 0.0010 9.0373 18.9707 28.7003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4975 18.6518 28.4557 59.9115 69.6341 90.1995 126.1161 145.6172 164.9885 183.3335 197.9272 212.9466 215.9363 226.0953 249.1298 257.4035 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