Gaussian 09 GINC-KIMIK2103 CBGUSER 000118774 EM64L-G09RevD.01 28-Aug-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9906.inp" -scrdir="/scratch/" chk=000118774.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118774 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 13 35 15 36 16 37 38 39 40 41 42 1.421 1.3678 1.2236 1.5303 1.5313 1.097 1.0972 1.5315 1.0966 1.0967 1.5303 1.0972 1.0971 1.5317 1.0967 1.0965 1.5279 1.0966 1.0966 1.5323 1.0977 1.0977 1.5221 1.0973 1.0972 1.5019 1.0971 1.097 1.0964 1.0964 1.341 1.0872 1.4929 1.0867 1.4987 1.0943 1.0942 1.0946 1.0928 1.0938 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 13 12 12 15 1 1 2 13 13 13 37 37 38 14 14 14 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 13 35 35 15 36 36 2 16 16 37 38 39 38 39 39 40 41 42 41 42 42 115.8352 113.4565 109.3716 109.0953 109.1701 108.7848 106.7428 111.2122 109.5683 109.4038 109.8394 109.5354 107.1932 113.4483 109.0769 108.8863 109.0402 109.4292 106.742 111.2089 109.6687 109.7339 109.3525 109.5735 107.216 111.2192 109.5913 109.3587 109.7472 109.6482 107.1874 113.439 109.1361 109.1135 109.1943 109.1518 106.5779 111.6628 110.3009 110.2241 109.2076 109.418 105.8549 113.3576 109.0869 109.1205 110.5428 107.9896 106.5022 108.8685 109.4572 109.4118 110.0145 109.9877 109.0867 123.7337 116.7608 119.5 123.8189 119.635 116.5461 126.0221 109.9197 124.0582 109.893 109.8995 112.3067 108.3214 108.1535 108.1612 109.8081 109.3726 109.8061 108.5883 110.6529 108.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 10 10 35 35 12 12 12 36 36 36 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 14 14 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 9 33 34 2 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 13 35 13 35 13 35 15 36 15 36 37 38 39 37 38 39 40 41 42 40 41 42 -179.9993 59.7133 -59.7718 -0.0069 179.9738 177.06 -61.317 55.9289 -60.7994 60.8235 178.0695 55.6152 177.2381 -65.516 -176.9641 -55.211 60.9221 60.7834 -177.4634 -61.3304 -55.3457 66.4075 -177.4594 -178.4869 -57.4104 60.1151 60.0483 -178.8752 -61.3497 -57.4329 63.6437 -178.8309 -178.7386 59.7343 -57.4916 59.4878 -62.0393 -179.2652 -56.9271 -178.4542 64.3199 178.8221 -59.1903 56.9055 57.5604 179.548 -64.3562 -59.6862 62.3014 178.3972 178.2724 56.6463 -59.8871 -60.2915 178.0824 61.549 57.1951 -64.4311 179.0355 -179.1341 57.2307 -58.7512 58.9107 -64.7245 179.2936 -57.2389 179.1259 63.144 179.3674 -60.6898 59.4964 -58.3766 61.5662 -178.2476 57.0634 177.0061 -62.8077 -121.514 59.3407 1.3206 -177.8247 117.4639 -61.6814 -179.5199 0.4802 -0.3967 179.6033 -120.4582 120.4304 -0.021 59.5417 -59.5697 179.9789 -60.9952 179.9403 60.8869 118.9859 -0.0786 -119.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 8037 LenP2D= 25195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.18D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00333 0.00345 0.00348 0.00361 0.00365 0.00387 0.00471 0.00653 0.00771 0.00860 0.01400 0.01622 0.01684 0.02116 0.02873 0.03449 0.03455 0.03461 0.03466 0.03480 0.03524 0.03684 0.04079 0.04294 0.04723 0.04794 0.04804 0.04811 0.04811 0.04832 0.04901 0.05078 0.05405 0.05465 0.07142 0.07187 0.07283 0.07445 0.08267 0.08358 0.08387 0.08433 0.08437 0.08442 0.08450 0.09392 0.11081 0.12097 0.12228 0.12233 0.12276 0.12281 0.12285 0.12289 0.12899 0.13611 0.15945 0.15998 0.16000 0.16004 0.16043 0.16105 0.16139 0.16548 0.20661 0.21337 0.21905 0.21906 0.21909 0.21915 0.21933 0.21958 0.21996 0.22166 0.22984 0.23142 0.24731 0.25591 0.28723 0.29274 0.29296 0.29347 0.29372 0.29452 0.29793 0.30403 0.31578 0.32274 0.33151 0.33834 0.33942 0.33951 0.33988 0.33990 0.33992 0.33996 0.34003 0.34010 0.34017 0.34033 0.34052 0.34059 0.34062 0.34065 0.34071 0.34080 0.34263 0.34307 0.34322 0.34378 0.34479 0.34526 0.34941 0.35171 0.35347 0.36964 0.49255 0.57751 0.91682 RFO step: Lambda=-5.06433180D-08. 1 2 3 0.00130790 0.00000103 0.00000000 0.00000069 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82483 2.64434 2.36624 2.92036 2.91990 2.09789 2.09795 2.92003 2.09768 2.09806 2.92018 2.09754 2.09737 2.91969 2.09850 2.09796 2.92329 2.09743 2.09745 2.93391 2.09479 2.09754 2.88809 2.09195 2.09207 2.86229 2.09405 2.10033 2.09002 2.09030 2.56827 2.08399 2.85922 2.08226 2.86114 2.09357 2.09341 2.08738 2.08588 2.07741 2.08578 2.02492 1.97657 1.90753 1.90628 1.90827 1.90702 1.85417 1.97739 1.90803 1.90665 1.90748 1.90639 1.85383 1.97556 1.90716 1.90794 1.90699 1.90752 1.85478 1.97653 1.90728 1.90822 1.90598 1.90812 1.85368 1.96769 1.90548 1.90597 1.91184 1.91392 1.85555 1.97084 1.91662 1.90807 1.90334 1.90563 1.85577 1.94900 1.91836 1.91704 1.90642 1.90538 1.86570 1.97189 1.91163 1.88652 1.91633 1.91356 1.86037 1.87097 1.89375 1.89256 1.96031 1.95944 1.88486 2.18722 2.02340 2.07251 2.18620 2.06768 2.02931 2.14676 1.92739 2.20904 1.94176 1.94187 1.94411 1.86222 1.88540 1.88518 1.92168 1.91452 1.92312 1.91587 1.87185 1.91641 3.13870 1.01780 -1.02531 -0.00470 3.13531 3.13666 -1.01461 1.00716 -1.01452 1.11738 3.13916 1.00718 3.13909 -1.12233 -3.13822 -1.00882 1.01433 1.01339 -3.14040 -1.11725 -1.00915 1.12025 -3.13978 -3.12767 -0.99883 1.02322 1.02329 -3.13105 -1.10900 -0.99803 1.13081 -3.13032 3.12801 0.99894 -1.02310 0.99852 -1.13055 3.13059 -1.02430 3.12981 1.10778 -3.14009 -1.01177 1.01799 1.01352 -3.14134 -1.11158 -1.00775 1.12057 -3.13286 3.13513 1.01645 -1.03159 -1.02258 -3.14125 1.09389 1.00753 -1.11115 3.12400 -3.08024 1.06081 -0.95956 1.06717 -1.07497 -3.09534 -0.95376 -3.09590 1.16692 3.12042 -1.08425 1.04388 -1.03718 1.04133 -3.11373 0.99720 3.07572 -1.07934 -2.10360 1.02643 0.03592 -3.11723 2.07424 -1.07890 3.13485 -0.00800 0.00511 -3.13774 -2.10566 2.10362 -0.00092 1.03716 -1.03674 -3.14128 -1.03667 3.13633 1.02457 2.10326 -0.00692 -2.11869 -0.00002 -0.00008 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 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 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00002 0.00018 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00009 0.00006 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00008 -0.00001 0.00001 0.00002 -0.00001 0.00009 -0.00012 0.00002 0.00001 0.00004 0.00000 0.00006 0.00006 -0.00003 -0.00005 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00004 0.00001 0.00002 -0.00012 0.00005 0.00002 0.00005 0.00000 -0.00012 -0.00001 0.00004 0.00005 0.00005 -0.00015 -0.00013 0.00014 -0.00003 0.00001 0.00003 0.00000 0.00005 -0.00005 0.00009 -0.00003 -0.00006 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00008 -0.00012 0.00009 -0.00015 0.00023 -0.00013 -0.00012 0.00000 -0.00022 0.00000 0.00007 -0.00039 -0.00046 -0.00035 -0.00041 -0.00048 -0.00037 -0.00040 -0.00047 -0.00036 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00033 0.00028 0.00039 0.00039 0.00035 0.00045 0.00029 0.00025 0.00035 0.00012 0.00014 0.00005 0.00011 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-0.00052 0.00030 0.00038 0.00037 0.00029 0.00037 0.00036 0.00028 0.00036 0.00035 0.00010 0.00006 0.00019 0.00002 -0.00002 0.00011 0.00017 0.00013 0.00026 0.00117 0.00107 0.00113 0.00102 0.00114 0.00103 -0.00006 -0.00019 0.00005 -0.00009 -0.00001 0.00000 -0.00001 0.00012 0.00013 0.00013 -0.00106 -0.00098 -0.00109 -0.00113 -0.00105 -0.00117 0.00001 -0.00027 -0.00003 0.00009 0.00002 0.00003 0.00002 0.00012 0.00000 0.00000 0.00007 0.00003 0.00003 0.00011 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00010 0.00005 0.00004 0.00011 0.00001 0.00005 0.00000 0.00001 0.00003 0.00002 0.00012 0.00003 0.00025 0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00004 0.00014 -0.00004 -0.00002 -0.00005 -0.00001 0.00007 0.00005 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00010 0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00016 0.00005 0.00005 0.00000 0.00000 0.00007 0.00005 -0.00002 -0.00008 0.00000 0.00007 -0.00002 0.00002 -0.00006 -0.00003 0.00004 0.00006 -0.00003 0.00004 0.00002 0.00005 -0.00006 -0.00006 0.00000 -0.00005 0.00002 -0.00003 -0.00004 0.00000 0.00010 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00007 0.00014 -0.00003 -0.00011 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00005 -0.00018 0.00005 -0.00012 0.00028 0.00002 -0.00059 -0.00053 -0.00064 -0.00007 -0.00007 -0.00041 -0.00050 -0.00038 -0.00046 -0.00055 -0.00044 -0.00044 -0.00053 -0.00041 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00009 -0.00008 -0.00005 0.00080 0.00075 0.00084 0.00088 0.00083 0.00091 0.00078 0.00073 0.00082 0.00014 0.00021 0.00007 0.00013 0.00020 0.00006 0.00013 0.00020 0.00006 0.00058 0.00060 0.00052 0.00065 0.00067 0.00059 0.00052 0.00054 0.00046 -0.00087 -0.00089 -0.00080 -0.00091 -0.00093 -0.00084 -0.00083 -0.00085 -0.00076 0.00032 0.00035 0.00030 0.00031 0.00034 0.00030 0.00030 0.00033 0.00028 0.00026 0.00023 0.00034 0.00022 0.00019 0.00030 0.00024 0.00021 0.00032 0.00147 0.00144 0.00148 0.00146 0.00142 0.00139 0.00000 -0.00008 0.00003 -0.00006 0.00006 0.00001 0.00004 0.00014 0.00010 0.00012 -0.00151 -0.00122 -0.00116 -0.00151 -0.00122 -0.00116 2.82483 2.64408 2.36621 2.92045 2.91992 2.09791 2.09797 2.92015 2.09768 2.09806 2.92025 2.09757 2.09740 2.91981 2.09850 2.09796 2.92326 2.09743 2.09747 2.93385 2.09482 2.09757 2.88818 2.09200 2.09211 2.86240 2.09406 2.10038 2.09002 2.09030 2.56830 2.08401 2.85934 2.08229 2.86140 2.09359 2.09343 2.08740 2.08587 2.07749 2.08574 2.02506 1.97653 1.90751 1.90623 1.90826 1.90709 1.85422 1.97734 1.90803 1.90665 1.90744 1.90640 1.85393 1.97560 1.90715 1.90795 1.90698 1.90746 1.85481 1.97647 1.90725 1.90821 1.90598 1.90814 1.85377 1.96753 1.90553 1.90602 1.91184 1.91392 1.85562 1.97088 1.91660 1.90799 1.90334 1.90569 1.85576 1.94902 1.91830 1.91701 1.90645 1.90544 1.86567 1.97194 1.91165 1.88658 1.91627 1.91350 1.86037 1.87092 1.89377 1.89253 1.96027 1.95944 1.88496 2.18723 2.02339 2.07251 2.18624 2.06771 2.02923 2.14690 1.92735 2.20893 1.94177 1.94187 1.94407 1.86225 1.88540 1.88518 1.92164 1.91434 1.92317 1.91575 1.87214 1.91643 3.13810 1.01728 -1.02595 -0.00477 3.13523 3.13626 -1.01511 1.00678 -1.01498 1.11683 3.13872 1.00674 3.13856 -1.12274 -3.13827 -1.00887 1.01432 1.01339 -3.14039 -1.11720 -1.00924 1.12017 -3.13983 -3.12687 -0.99808 1.02406 1.02417 -3.13022 -1.10808 -0.99725 1.13154 -3.12950 3.12815 0.99915 -1.02303 0.99865 -1.13035 3.13065 -1.02417 3.13001 1.10784 -3.13952 -1.01117 1.01850 1.01417 -3.14067 -1.11100 -1.00723 1.12112 -3.13239 3.13425 1.01556 -1.03240 -1.02349 3.14100 1.09304 1.00670 -1.11200 3.12324 -3.07992 1.06116 -0.95926 1.06748 -1.07463 -3.09504 -0.95346 -3.09557 1.16720 3.12068 -1.08402 1.04422 -1.03696 1.04152 -3.11343 0.99745 3.07593 -1.07902 -2.10213 1.02788 0.03740 -3.11577 2.07566 -1.07751 3.13486 -0.00808 0.00514 -3.13779 -2.10561 2.10363 -0.00088 1.03730 -1.03664 -3.14116 -1.03818 3.13512 1.02341 2.10175 -0.00814 -2.11985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.005959 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371767e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 13 35 15 36 16 37 38 39 40 41 42 1.4948 1.3993 1.2522 1.5454 1.5451 1.1102 1.1102 1.5452 1.11 1.1102 1.5453 1.11 1.1099 1.545 1.1105 1.1102 1.5469 1.1099 1.1099 1.5526 1.1085 1.11 1.5283 1.107 1.1071 1.5147 1.1081 1.1114 1.106 1.1061 1.3591 1.1028 1.513 1.1019 1.5141 1.1079 1.1078 1.1046 1.1038 1.0993 1.1037 -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 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 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 13 12 12 15 1 1 2 13 13 13 37 37 38 14 14 14 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 13 35 35 15 36 36 2 16 16 37 38 39 38 39 39 40 41 42 41 42 42 116.0193 113.2491 109.2932 109.2218 109.3359 109.2642 106.2364 113.2961 109.3223 109.2427 109.2905 109.2284 106.2164 113.1913 109.2723 109.3169 109.2625 109.2926 106.2711 113.2468 109.2791 109.3332 109.2044 109.3274 106.208 112.7402 109.176 109.2042 109.5402 109.6593 106.3152 112.9208 109.8145 109.3241 109.0533 109.1843 106.3281 111.6694 109.9139 109.8384 109.2296 109.1703 106.8968 112.9812 109.5283 108.0899 109.7975 109.6391 106.5913 107.1987 108.5041 108.4357 112.3173 112.2675 107.9943 125.3186 115.9324 118.7458 125.2599 118.4695 116.2706 123.0002 110.4311 126.5686 111.2548 111.261 111.3892 106.6972 108.0255 108.0126 110.1043 109.6938 110.1867 109.7713 107.2494 109.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 10 10 35 35 12 12 12 36 36 36 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 11 11 11 14 14 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 9 33 34 2 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 13 35 13 35 13 35 15 36 15 36 37 38 39 37 38 39 40 41 42 40 41 179.834 58.3157 -58.746 -0.2692 179.6398 179.7177 -58.133 57.706 -58.1279 64.0214 179.8605 57.7071 179.8564 -64.3045 -179.8066 -57.8012 58.1169 58.0628 -179.9317 -64.0137 -57.8198 64.1857 -179.8963 -179.2026 -57.2289 58.6263 58.6303 -179.396 -63.5407 -57.1829 64.7907 -179.354 179.2219 57.235 -58.6192 57.2109 -64.7759 179.3698 -58.688 179.3251 63.4709 -179.9142 -57.9702 58.3263 58.0704 -179.9856 -63.6891 -57.7399 64.2041 -179.4994 179.6295 58.2383 -59.106 -58.5893 180.0194 62.6752 57.7273 -63.664 178.9918 -176.4845 60.7799 -54.9788 61.1443 -61.5913 -177.35 -54.6463 -177.3819 66.8594 178.7868 -62.1231 59.8097 -59.4263 59.6637 -178.4034 57.1355 176.2255 -61.8417 -120.5276 58.8103 2.0579 -178.6042 118.8454 -61.8167 179.6138 -0.4581 0.2929 -179.779 -120.6456 120.5285 -0.0524 59.4249 -59.401 -179.982 -59.3969 179.6987 58.7033 120.5081 -0.3964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310129 0.000000 6.268604 7.691308 0.000000 7.477636 9.082838 1.530277 0.000000 4.918343 6.586197 1.531318 2.559733 0.000000 8.778280 10.199595 2.526471 1.531468 3.908324 0.000000 3.758113 5.156464 2.559604 3.928970 1.530267 5.083718 0.000000 10.002814 11.565225 3.887565 2.527634 5.085932 1.531746 6.411809 0.000000 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1.110046 2.811764 2.180178 4.253944 2.814898 5.278924 4.259689 6.657313 5.280042 6.177596 8.983580 7.401523 9.995158 2.535677 3.095574 0.000000 7.652480 9.372319 2.179862 1.110243 2.807246 2.179519 4.248453 2.802662 5.265937 4.252164 6.648012 5.238964 6.401757 8.965346 7.565987 9.966729 3.095642 2.535468 1.775723 0.000000 5.109379 6.932260 2.179831 2.808285 1.109972 4.249281 2.179831 5.273423 2.794914 6.685344 4.217027 7.782652 8.904784 6.435912 10.101380 7.400057 3.095885 2.535375 3.134093 2.577132 0.000000 5.130020 6.934402 2.180341 2.811424 1.109880 4.254564 2.180153 5.285781 2.807011 6.696540 4.221225 7.817090 8.751969 6.451198 9.985845 7.428123 2.535879 3.095588 2.585592 3.132360 1.776009 0.000000 9.049767 10.331591 2.805076 2.180353 4.247150 1.110481 5.272044 2.179230 6.674634 2.807747 7.775901 4.199582 5.354457 10.212869 6.734942 11.430514 3.127962 2.573353 3.095914 2.539416 4.439803 4.784560 0.000000 9.078120 10.353127 2.816750 2.180840 4.258106 1.110192 5.288492 2.180611 6.694792 2.806961 7.796143 4.235832 5.069311 10.240751 6.533562 11.465684 2.590995 3.139884 2.532398 3.095757 4.789556 4.451126 1.775931 0.000000 4.135243 5.226358 2.801195 4.244144 2.178665 5.269686 1.109912 6.674899 2.184827 7.808932 2.779504 9.150222 10.252379 5.150514 11.607617 6.455091 3.123889 2.570408 4.781967 4.437347 2.537925 3.094398 5.143743 5.457400 0.000000 4.146027 5.220050 2.812500 4.253811 2.179036 5.285682 1.109920 6.694171 2.186371 7.830467 2.774532 9.189891 10.130476 5.156756 11.516617 6.472297 2.586012 3.137744 4.446562 4.785726 3.094472 2.529870 5.457551 5.176987 1.776505 0.000000 10.245743 11.896389 4.264247 2.817289 5.292522 2.185651 6.702150 1.108517 7.831788 2.182405 9.184373 2.812665 3.610554 11.548235 4.806194 12.577350 4.465386 4.791616 2.596313 3.128408 5.462306 5.181752 3.098518 2.543668 7.042018 6.834354 0.000000 10.215089 11.870592 4.250076 2.812960 5.278628 2.180404 6.682711 1.109971 7.809134 2.185187 9.160783 2.764992 4.007488 11.517409 5.084806 12.539997 4.789702 4.433441 3.146851 2.577576 5.154553 5.467059 2.531929 3.096219 6.794554 7.042114 1.775579 0.000000 2.658024 4.641853 4.259550 5.286272 2.812456 6.697537 2.187477 7.831889 1.107010 9.217645 2.162322 10.379211 11.335445 3.982287 12.573110 4.871205 4.461878 4.789382 5.174512 5.454708 3.123006 2.589064 7.040681 6.834083 3.102067 2.547272 7.770375 7.948131 0.000000 2.637963 4.639919 4.254789 5.284217 2.818125 6.688646 2.186555 7.821004 1.107074 9.203508 2.161605 10.349545 11.450078 3.968253 12.662977 4.845311 4.794492 4.438501 5.472995 5.159120 2.582127 3.151851 6.802325 7.051346 2.537794 3.102482 7.960555 7.736248 1.778619 0.000000 11.638118 12.951471 5.310162 4.270944 6.713409 2.835288 7.853696 2.188275 9.229233 1.108123 10.380583 2.158490 2.676782 12.826429 4.189456 14.025961 5.197520 5.491936 4.454650 4.800209 7.059199 6.835317 3.168979 2.606576 7.967757 7.783447 2.523462 3.100129 9.333135 9.490696 0.000000 11.548822 12.855559 5.232023 4.218107 6.644490 2.768148 7.769663 2.171948 9.148943 1.111445 10.292028 2.158958 3.255056 12.732551 4.581083 13.931321 5.406561 5.106147 4.760584 4.422272 6.772978 7.004782 2.532919 3.078555 7.676426 7.894982 3.087267 2.542283 9.426574 9.247135 1.779496 0.000000 2.123006 2.692857 5.317787 6.720442 4.277601 7.863254 2.843582 9.241162 2.200608 10.427548 1.105992 11.765574 12.722579 2.710341 14.085352 4.105918 5.205415 5.502038 6.840948 7.065518 4.805620 4.458962 7.980769 7.796307 3.180967 2.619480 9.345247 9.492735 2.531510 3.101609 10.402629 10.464623 0.000000 2.122232 2.701093 5.293922 6.702391 4.268305 7.835159 2.824574 9.214039 2.200103 10.394280 1.106138 11.720563 12.806662 2.712444 14.148864 4.102744 5.472076 5.173711 7.057654 6.825149 4.462691 4.801715 7.747039 7.966077 2.603308 3.142735 9.489429 9.299286 3.102435 2.543961 10.522887 10.279671 1.789585 0.000000 12.852829 14.461011 6.749806 5.353571 7.890132 4.313155 9.262372 2.886939 10.439232 2.229640 11.768581 1.102802 2.122461 14.146101 2.775915 15.184023 7.111008 6.848655 5.557265 5.222512 7.798880 8.033463 4.478368 4.849335 9.327437 9.533461 3.225526 2.645454 10.559308 10.379849 3.125005 2.591886 12.052254 11.877319 0.000000 13.770208 15.198883 7.533806 6.312908 8.818141 5.052466 10.066001 3.919565 11.355214 2.772904 12.583809 2.118712 1.101886 15.003597 2.231427 16.135603 7.435649 7.824023 6.241026 6.704053 9.099415 8.770780 5.483038 4.892787 10.275421 9.997163 3.790527 4.530911 11.333474 11.584488 2.430391 3.519045 12.599686 12.807263 3.094672 0.000000 15.237874 16.902178 9.227983 7.800564 10.305547 6.816724 11.712041 5.375524 12.836171 4.605726 14.197140 3.278951 2.175313 16.551263 1.107870 17.543963 9.316771 9.605070 7.569594 7.926168 10.398176 10.135922 7.328230 6.924093 12.003313 11.785155 5.015670 5.569079 12.713808 12.923545 4.717799 5.375083 14.321560 14.493467 3.548672 2.603044 0.000000 15.910912 17.439539 9.675478 8.334771 10.908745 7.123168 12.239068 5.770469 13.480150 4.608534 14.773718 3.278343 2.175326 17.185636 1.107784 18.265384 9.748670 9.869719 8.319667 8.466266 11.006465 10.901341 7.394137 7.211038 12.384405 12.301625 5.730945 5.966569 13.487842 13.569096 4.709156 5.065194 14.895915 14.951209 3.550050 2.602954 1.777581 0.000000 15.055106 16.725967 8.993405 7.546096 10.090813 6.530181 11.506776 5.036889 12.642368 4.215905 14.009721 2.701674 2.174498 16.373236 1.104592 17.368687 9.251675 9.203507 7.528278 7.473741 10.033877 10.081508 6.827480 6.870464 11.664275 11.713695 4.987867 4.938319 12.646932 12.608202 4.690781 4.718686 14.246757 14.196194 2.462889 3.137494 1.790210 1.789994 0.000000 2.661510 3.179783 8.825855 9.948664 7.409259 11.341622 6.362755 12.502263 4.911925 13.881915 4.076577 15.036928 16.115400 2.158614 17.317293 1.103798 9.144402 8.938563 10.031468 9.839144 7.266201 7.514574 11.423729 11.599111 6.530360 6.790163 12.580335 12.414046 5.049860 4.693176 14.113804 13.907726 4.649018 4.286498 15.056297 16.210696 17.522492 18.240410 17.255854 0.000000 3.337101 2.630706 9.673692 10.924679 8.344048 12.246650 7.108498 13.504758 5.769414 14.823245 4.595062 16.059460 17.089841 2.150034 18.358014 1.099316 9.808540 9.785822 10.992073 10.967021 8.403833 8.426609 12.328330 12.361868 7.270999 7.283491 13.573430 13.537178 5.871943 5.851893 14.941344 14.844529 4.784713 4.785276 16.177835 17.085101 18.555083 19.246714 18.383072 1.802162 0.000000 2.657445 3.185045 8.838116 9.956350 7.410190 11.358383 6.370188 12.517724 4.907758 13.903808 4.077771 15.067442 16.044771 2.159620 17.260251 1.103747 8.988395 9.131000 9.875243 10.000160 7.473639 7.295229 11.581295 11.482930 6.781078 6.567574 12.466987 12.552905 4.715097 5.007661 14.023264 14.042403 4.298258 4.647229 15.188313 16.045020 17.375090 18.190799 17.290757 1.777404 1.802462 0.000000 3.5912152 0.0703759 0.0695904 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= 190 191 191 192 192 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 7967 LenP2D= 24929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.25D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 189 190 190 191 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.103594235242 -698.179414221058 -0.075819985816 -698.435290689514 -0.255876468456 -697.337774545102 1.097516144412 -698.455924757478 -1.118150212376 -698.574470209156 -0.118545451677 -698.576573755044 -0.002103545889 -698.576848161700 -0.000274406656 -698.576875361751 -0.000027200050 -698.576920113970 -0.000044752219 -698.576919191749 0.000000922220 -698.576920405604 -0.000001213855 -698.576920401367 0.000000004238 -698.576920424380 -0.000000023014 -698.576920427267 -0.000000002887 -698.576920427309 -0.000000000042 -698.576920427358 -0.000000000048 -698.576920427 17 6.958849942721e+02 -3.591393486593e+03 1.214243470338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93020004e-01 6.31612494e-01 -6.01879659e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007171991 0.022978645 -0.002246658 -0.001639608 -0.044297570 0.004604214 0.003649923 0.004008382 -0.001230507 0.002872083 -0.009026291 0.001089278 -0.002563140 -0.003523806 0.000385741 -0.003687962 0.008926501 -0.001477016 -0.000952394 0.005520498 0.000662419 0.000061300 -0.001938886 0.000128620 0.005109963 0.001365860 0.000004093 -0.000890453 0.000642035 -0.001658758 -0.030107611 -0.013798273 0.000661912 0.011127679 -0.006610021 0.000895846 -0.006955949 0.004176154 -0.000108428 0.020290043 0.032953565 -0.003185264 -0.002299886 0.000435303 0.001348099 0.007974146 -0.000985083 0.000227473 -0.000217292 -0.004751940 0.006589436 -0.000264424 -0.006245254 -0.005349798 -0.001035728 0.005949574 0.005258581 -0.000266384 0.004752675 -0.006462293 -0.000174743 0.004912146 -0.006449571 0.000654644 0.005957619 0.005398470 0.001156749 -0.006117290 -0.005358483 0.000051461 -0.004838072 0.006500255 -0.000108659 -0.005950496 -0.005430777 0.000090581 -0.005370584 0.006380063 -0.001262163 0.005066705 0.004737068 0.000461961 0.004662339 -0.006251892 -0.000557681 0.003607003 0.005847817 -0.000026830 0.002579430 -0.006455015 -0.002037910 -0.003432561 0.005897928 0.003623947 -0.006784971 -0.006468879 0.000820648 -0.006487283 0.004478098 0.000977607 -0.007375705 -0.003059916 -0.000299432 0.005551306 -0.007754533 0.001429854 -0.005286357 0.007613261 -0.004769093 0.005558330 0.005967620 -0.009027183 -0.002704875 0.000961166 0.000690793 0.002842618 -0.005302984 -0.001346974 0.007384748 -0.003473290 0.003663164 -0.002281467 0.000271176 -0.001387039 0.007975347 0.001815426 0.044297570 0.007706364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.588180098000 -698.588187981403 -0.000007883403 -698.588187701610 0.000000279793 -698.588188074853 -0.000000373243 -698.588188089371 -0.000000014518 -698.588188093195 -0.000000003824 -698.588188093599 -0.000000000404 -698.588188093591 0.000000000008 -698.588188094 8 6.948628698780e+02 -3.562050441388e+03 1.200271264976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.11973 0.08518 -0.11302 -0.00241 -0.01248 -0.00136 -0.00881 0.03077 -0.11787 0.04241 0.01668 0.01028 -0.00350 0.00082 -0.00189 -0.00020 -0.00208 -0.00999 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85927 0.95350 0.89213 0.98003 1.17617 1.25473 0.15177 0.39197 0.46479 1.13254 0.85917 0.97685 0.85787 1.30611 1.05996 1.00845 0.44483 0.22195 0.38312 1.17431 0.81421 0.72343 0.61966 0.85883 0.87785 0.91493 0.04911 0.14254 0.20812 1.17431 0.81421 0.72349 0.61969 0.85840 0.87813 0.91491 0.04898 0.14355 0.20913 1.17431 0.81422 0.72369 0.61968 0.85681 0.87850 0.91649 0.04619 0.14085 0.20972 1.17431 0.81421 0.72372 0.61882 0.85924 0.87816 0.91433 0.04752 0.14181 0.20191 1.17430 0.81424 0.72264 0.62218 0.85540 0.87967 0.91829 0.05847 0.13995 0.19549 1.17432 0.81422 0.72539 0.61474 0.85088 0.87829 0.91751 0.03897 0.13961 0.22600 1.17427 0.81421 0.72439 0.61734 0.85248 0.88508 0.93161 0.05067 0.13296 0.21064 1.17429 0.81421 0.72570 0.64690 0.86368 0.88181 0.92073 0.07667 0.14500 0.20539 1.17444 0.81414 0.74774 0.62074 0.76247 0.83918 0.97312 0.02670 0.09567 0.22798 1.17448 0.81409 0.75666 0.46203 0.87939 0.80696 0.88637 0.05955 0.19073 0.12640 1.17448 0.81418 0.75640 0.47947 0.87486 0.80651 0.88996 0.05491 0.19536 0.14452 1.17469 0.81406 0.81365 0.21963 0.82557 0.88137 0.71547 0.05762 0.04939 0.16252 1.17423 0.81437 0.72692 0.70506 0.89015 0.90511 0.92323 0.16884 0.19601 0.22926 1.17417 0.81432 0.72691 0.71392 0.90333 0.90477 0.93643 0.18177 0.18312 0.21306 0.51376 0.29153 0.51375 0.29244 0.51379 0.29028 0.51375 0.29344 0.51370 0.29101 0.51374 0.28978 0.51357 0.29642 0.51395 0.29087 0.51339 0.29132 0.51337 0.29097 0.51360 0.27571 0.51402 0.29183 0.51234 0.27502 0.51212 0.27540 0.51352 0.28293 0.51057 0.29433 0.51292 0.25887 0.51297 0.25962 0.51591 0.26338 0.51610 0.26755 0.50759 0.27205 0.50748 0.27186 0.51055 0.26811 0.50333 0.24989 0.50563 0.24988 0.50335 0.24976 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256789 -0.250831 -0.382994 -0.384794 -0.380454 -0.374046 -0.380628 -0.379946 -0.393653 -0.454368 -0.282185 -0.156672 -0.190659 0.286027 -0.733181 -0.751809 0.194710 0.193812 0.195931 0.192811 0.195290 0.196477 0.190010 0.195175 0.195296 0.195669 0.210693 0.194148 0.212638 0.212476 0.203549 0.195105 0.228207 0.227407 0.220711 0.216356 0.220365 0.220654 0.221333 0.246782 0.244491 0.246888 0.00000 -5.78639763e-01 6.67495397e-01 -7.08359111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4708 1.6966 -0.1800 2.2526 -111.6256 -104.8604 -97.4030 14.3809 -3.1319 -0.1789 -6.9959 -0.2307 7.2267 14.3809 -3.1319 -0.1789 -35.1495 -0.1870 -0.7079 -0.7611 152.6292 -2.1369 14.9621 -0.8644 -0.8134 11.6683 -18750.7932 -446.8347 -206.8008 934.8384 -285.7975 14.2583 6.2327 6.0044 -2.7734 -3433.9006 -3106.3012 -95.8146 -15.5023 -3.5814 -4.7031 0 -698.5881881 6.383E-9 1.84E-5 -5.2013138,-0.1715562,5.3728699,10.6918291,-2.3284795,-0.133041 C01 [X(C14H26O2)] -0.5786398 0.6674954 -0.0708359 @ 0.000057978 -0.000036761 0.000007972 0.000021980 -0.000041224 -0.000012550 0.000023909 -0.000011856 -0.000010068 0.000011269 0.000027613 -0.000003928 -0.000015977 0.000014343 0.000002314 -0.000004273 -0.000025590 -0.000004706 0.000018786 -0.000003367 -0.000000133 -0.000032772 -0.000003543 0.000004302 -0.000016911 0.000012403 0.000001653 0.000038755 0.000007052 0.000002012 0.000019260 -0.000003562 0.000006426 -0.000009841 -0.000002232 0.000001505 0.000019330 0.000008111 -0.000001855 -0.000122397 0.000034987 -0.000001153 -0.000021113 0.000003526 0.000010459 0.000024782 0.000073561 0.000017416 -0.000000357 -0.000008008 0.000003841 -0.000005597 -0.000000488 -0.000013850 -0.000002039 -0.000007975 0.000014700 -0.000001171 0.000008793 0.000000614 0.000000019 0.000010352 -0.000003840 0.000003567 0.000001684 0.000014986 0.000004166 0.000004363 -0.000013428 0.000000373 -0.000004974 -0.000001643 0.000003017 0.000006173 -0.000016378 0.000004804 -0.000012907 0.000001427 0.000001734 0.000002673 0.000009617 0.000004888 0.000010511 -0.000002198 -0.000009295 0.000005537 0.000014921 -0.000006377 0.000007867 -0.000006651 -0.000008445 -0.000012971 -0.000006107 0.000004907 -0.000001435 -0.000022431 0.000002847 -0.000012173 -0.000004582 0.000005494 0.000003715 -0.000013397 -0.000005336 0.000001685 -0.000010053 -0.000003284 -0.000019078 0.000006646 -0.000002809 -0.000003927 0.000014609 -0.000008345 -0.000008434 0.000002328 0.000003037 0.000003131 0.000001218 0.000003822 -0.000007988 -0.000003151 0.000005206 -0.000012744 0.000005862 -0.000007590 -0.000006844 0.000007275 200.14859999999993 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000118774 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24225.inp" -scrdir="/scratch/" chk=000118774-Freq.chk nprocshared=8 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 000118774 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000123 0.000021 0.147775 0.026724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.204860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.3281362210 212 488 212 63 63 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 42 42 42 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331232 0.000000 6.364291 7.773778 0.000000 7.588264 9.182502 1.545390 0.000000 5.007736 6.669206 1.545147 2.580856 0.000000 8.926305 10.341596 2.581607 1.545212 3.963886 0.000000 3.830158 5.221143 2.579917 3.963009 1.545292 5.161511 0.000000 10.168384 11.725042 3.963759 2.580581 5.161368 1.545035 6.507148 0.000000 2.433370 4.247686 3.959426 5.155482 2.574692 6.503427 1.546939 7.735863 0.000000 11.497989 12.914287 5.163425 3.966893 6.510535 2.581859 7.743284 1.552557 9.069833 0.000000 1.494834 2.752712 5.124452 6.471838 3.928510 7.706023 2.544546 9.036223 1.528309 10.287743 0.000000 12.723609 14.252373 6.479735 5.137314 7.717538 3.933111 9.044373 2.557514 10.291525 1.514657 11.580583 0.000000 13.755991 15.274577 7.520104 6.191009 8.757466 4.984918 10.078135 3.651147 11.325878 2.553702 12.610619 1.359067 0.000000 1.399327 1.252161 7.565033 8.865287 6.291205 10.144816 4.988665 11.441967 3.733793 12.725666 2.455167 13.993584 15.023898 0.000000 15.024207 16.627769 8.875375 7.475502 10.036747 6.369942 11.413868 4.938547 12.600396 3.970924 13.933300 2.551570 1.513037 16.321806 0.000000 2.393665 2.473718 8.756322 9.953336 7.377394 11.313189 6.221366 12.530558 4.811355 13.880243 3.782101 15.084414 16.115447 1.514052 17.359947 0.000000 6.564530 7.776681 1.110154 2.180449 2.180791 2.812238 2.810249 4.257379 4.254831 5.285224 5.246301 6.674760 7.584228 7.681783 9.002031 8.942209 0.000000 6.545465 7.771308 1.110188 2.179550 2.179887 2.807835 2.807230 4.245748 4.244277 5.274635 5.239758 6.638100 7.763692 7.665748 9.133711 8.915905 1.775996 0.000000 7.673478 9.380830 2.180748 1.110046 2.811765 2.180178 4.253945 2.814897 5.278924 4.259689 6.657313 5.280042 6.177596 8.983580 7.401523 9.995157 2.535677 3.095574 0.000000 7.652480 9.372319 2.179862 1.110244 2.807245 2.179519 4.248453 2.802662 5.265937 4.252164 6.648012 5.238964 6.401756 8.965346 7.565987 9.966729 3.095642 2.535468 1.775723 0.000000 5.109378 6.932260 2.179831 2.808285 1.109972 4.249282 2.179831 5.273422 2.794914 6.685344 4.217027 7.782652 8.904784 6.435912 10.101381 7.400057 3.095886 2.535376 3.134093 2.577132 0.000000 5.130020 6.934402 2.180341 2.811423 1.109880 4.254564 2.180152 5.285780 2.807011 6.696541 4.221225 7.817091 8.751969 6.451198 9.985845 7.428123 2.535879 3.095587 2.585592 3.132360 1.776008 0.000000 9.049766 10.331590 2.805076 2.180353 4.247149 1.110481 5.272044 2.179230 6.674633 2.807748 7.775900 4.199583 5.354457 10.212869 6.734942 11.430513 3.127961 2.573353 3.095914 2.539417 4.439803 4.784560 0.000000 9.078119 10.353127 2.816750 2.180840 4.258106 1.110191 5.288493 2.180610 6.694792 2.806962 7.796143 4.235832 5.069310 10.240751 6.533562 11.465684 2.590995 3.139884 2.532398 3.095756 4.789555 4.451126 1.775930 0.000000 4.135243 5.226358 2.801195 4.244143 2.178664 5.269686 1.109913 6.674898 2.184827 7.808932 2.779504 9.150222 10.252379 5.150515 11.607617 6.455091 3.123888 2.570408 4.781966 4.437346 2.537924 3.094397 5.143743 5.457400 0.000000 4.146026 5.220049 2.812500 4.253811 2.179036 5.285682 1.109920 6.694171 2.186370 7.830468 2.774531 9.189892 10.130476 5.156756 11.516618 6.472297 2.586013 3.137745 4.446562 4.785726 3.094472 2.529870 5.457551 5.176988 1.776505 0.000000 10.245743 11.896389 4.264248 2.817290 5.292523 2.185651 6.702151 1.108517 7.831789 2.182406 9.184373 2.812666 3.610553 11.548236 4.806194 12.577350 4.465386 4.791616 2.596314 3.128408 5.462307 5.181752 3.098518 2.543668 7.042018 6.834354 0.000000 10.215089 11.870592 4.250076 2.812960 5.278627 2.180403 6.682711 1.109971 7.809133 2.185187 9.160782 2.764992 4.007487 11.517409 5.084806 12.539997 4.789701 4.433441 3.146850 2.577576 5.154553 5.467059 2.531929 3.096218 6.794553 7.042114 1.775579 0.000000 2.658024 4.641853 4.259549 5.286271 2.812456 6.697537 2.187476 7.831888 1.107010 9.217646 2.162322 10.379211 11.335445 3.982287 12.573110 4.871205 4.461878 4.789381 5.174512 5.454707 3.123005 2.589064 7.040681 6.834083 3.102067 2.547271 7.770375 7.948130 0.000000 2.637964 4.639919 4.254788 5.284216 2.818124 6.688646 2.186554 7.821004 1.107074 9.203508 2.161605 10.349545 11.450078 3.968254 12.662977 4.845311 4.794492 4.438501 5.472994 5.159119 2.582126 3.151851 6.802324 7.051346 2.537793 3.102482 7.960555 7.736247 1.778619 0.000000 11.638117 12.951471 5.310162 4.270944 6.713409 2.835287 7.853696 2.188274 9.229232 1.108123 10.380582 2.158490 2.676782 12.826429 4.189456 14.025960 5.197519 5.491935 4.454649 4.800209 7.059198 6.835316 3.168978 2.606575 7.967756 7.783446 2.523461 3.100128 9.333134 9.490695 0.000000 11.548822 12.855559 5.232023 4.218107 6.644490 2.768148 7.769663 2.171948 9.148943 1.111445 10.292028 2.158957 3.255055 12.732551 4.581083 13.931321 5.406561 5.106147 4.760584 4.422272 6.772978 7.004781 2.532920 3.078555 7.676426 7.894983 3.087267 2.542283 9.426574 9.247135 1.779496 0.000000 2.123006 2.692858 5.317787 6.720441 4.277601 7.863254 2.843581 9.241161 2.200608 10.427549 1.105992 11.765574 12.722578 2.710341 14.085351 4.105918 5.205415 5.502038 6.840948 7.065517 4.805619 4.458962 7.980769 7.796307 3.180967 2.619479 9.345247 9.492734 2.531510 3.101609 10.402628 10.464623 0.000000 2.122232 2.701093 5.293922 6.702391 4.268305 7.835159 2.824573 9.214038 2.200103 10.394280 1.106138 11.720563 12.806662 2.712444 14.148864 4.102744 5.472076 5.173711 7.057654 6.825149 4.462691 4.801715 7.747038 7.966077 2.603308 3.142735 9.489430 9.299286 3.102435 2.543961 10.522886 10.279671 1.789586 0.000000 12.852829 14.461011 6.749806 5.353571 7.890131 4.313154 9.262372 2.886939 10.439232 2.229639 11.768580 1.102801 2.122460 14.146101 2.775915 15.184022 7.111007 6.848654 5.557264 5.222512 7.798880 8.033463 4.478368 4.849334 9.327436 9.533461 3.225526 2.645454 10.559308 10.379848 3.125005 2.591885 12.052253 11.877318 0.000000 13.770209 15.198883 7.533806 6.312908 8.818141 5.052466 10.066001 3.919566 11.355214 2.772904 12.583809 2.118712 1.101886 15.003597 2.231428 16.135603 7.435649 7.824023 6.241026 6.704054 9.099415 8.770780 5.483038 4.892787 10.275421 9.997164 3.790526 4.530911 11.333474 11.584488 2.430392 3.519045 12.599686 12.807263 3.094673 0.000000 15.237874 16.902178 9.227983 7.800564 10.305546 6.816724 11.712041 5.375524 12.836171 4.605725 14.197140 3.278951 2.175314 16.551263 1.107871 17.543963 9.316771 9.605069 7.569594 7.926168 10.398175 10.135922 7.328230 6.924093 12.003312 11.785155 5.015669 5.569079 12.713808 12.923544 4.717800 5.375083 14.321559 14.493467 3.548672 2.603044 0.000000 15.910912 17.439538 9.675478 8.334771 10.908745 7.123167 12.239069 5.770470 13.480150 4.608534 14.773718 3.278343 2.175327 17.185636 1.107784 18.265383 9.748670 9.869719 8.319667 8.466266 11.006465 10.901341 7.394137 7.211038 12.384405 12.301625 5.730945 5.966569 13.487841 13.569096 4.709157 5.065194 14.895915 14.951209 3.550050 2.602954 1.777581 0.000000 15.055106 16.725966 8.993405 7.546096 10.090813 6.530181 11.506776 5.036889 12.642367 4.215904 14.009721 2.701673 2.174498 16.373236 1.104591 17.368686 9.251674 9.203507 7.528278 7.473741 10.033877 10.081508 6.827481 6.870464 11.664275 11.713695 4.987867 4.938319 12.646932 12.608201 4.690781 4.718685 14.246757 14.196193 2.462889 3.137494 1.790210 1.789994 0.000000 2.661510 3.179783 8.825855 9.948664 7.409259 11.341622 6.362754 12.502262 4.911925 13.881916 4.076578 15.036928 16.115399 2.158614 17.317293 1.103798 9.144402 8.938563 10.031468 9.839143 7.266201 7.514574 11.423728 11.599111 6.530360 6.790162 12.580335 12.414046 5.049860 4.693176 14.113803 13.907726 4.649019 4.286498 15.056296 16.210696 17.522491 18.240410 17.255853 0.000000 3.337101 2.630706 9.673691 10.924678 8.344048 12.246650 7.108497 13.504758 5.769414 14.823245 4.595062 16.059461 17.089840 2.150034 18.358015 1.099316 9.808540 9.785822 10.992072 10.967021 8.403832 8.426609 12.328329 12.361868 7.270999 7.283491 13.573430 13.537178 5.871943 5.851893 14.941343 14.844529 4.784713 4.785276 16.177834 17.085101 18.555083 19.246714 18.383072 1.802162 0.000000 2.657445 3.185045 8.838116 9.956350 7.410191 11.358384 6.370188 12.517723 4.907758 13.903809 4.077771 15.067442 16.044770 2.159620 17.260251 1.103747 8.988395 9.131000 9.875243 10.000160 7.473639 7.295229 11.581295 11.482930 6.781078 6.567573 12.466987 12.552905 4.715097 5.007661 14.023264 14.042403 4.298259 4.647229 15.188313 16.045021 17.375090 18.190799 17.290757 1.777403 1.802461 0.000000 C14H26O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:3.3,4.3,14.3,15.1/rA:42OO1CCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5912156 0.0703759 0.0695904 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= 11026 NPrTT= 54370 LenC2= 7967 LenP2D= 24929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.25D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 189 190 190 190 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.140719662960 -698.177820313925 -0.037100650965 -698.418676763059 -0.240856449134 -697.462620433938 0.956056329120 -698.498921668150 -1.036301234211 -698.584774597213 -0.085852929063 -698.587413420441 -0.002638823229 -698.588035955196 -0.000622534755 -698.588059148868 -0.000023193672 -698.588201401847 -0.000142252979 -698.588200342559 0.000001059288 -698.588201708805 -0.000001366245 -698.588201693357 0.000000015447 -698.588201717732 -0.000000024374 -698.588201720070 -0.000000002338 -698.588201720136 -0.000000000066 -698.588201720149 -0.000000000013 -698.588201720 17 6.948628311302e+02 -3.562050406755e+03 1.200271237684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882817. IVT= 156794 IEndB= 156794 NGot= 2818572288 MDV= 2563521164 LenX= 2563521164 LenY= 2563475779 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738349. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.91D+02 7.26D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.39D+01 2.56D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.01D-01 4.62D-02. 125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.23D-05 7.77D-04. 49 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.38D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.40D-13 5.47D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.06D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 556 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.609 5.016 135.908 9.218 -2.086 124.394 276.478 16.722 240.621 23.505 -5.807 222.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.400S 2017-08-28T14:22:01.000+02:00 -18.79935 -18.75602 -10.02592 -9.94987 -9.90589 -9.89791 -9.89635 -9.89352 -9.89087 -9.89038 -9.89005 -9.88818 -9.88685 -9.88677 -9.88637 -9.88545 -1.00100 -0.92395 -0.73743 -0.72767 -0.71193 -0.69389 -0.67728 -0.65306 -0.62137 -0.58825 -0.55477 -0.52632 -0.51702 -0.51137 -0.50021 -0.48339 -0.44283 -0.43330 -0.42599 -0.41176 -0.40336 -0.39744 -0.39471 -0.38045 -0.37280 -0.36980 -0.36108 -0.35731 -0.35635 -0.34397 -0.33701 -0.33207 -0.32142 -0.31479 -0.30934 -0.30152 -0.29701 -0.29397 -0.28814 -0.28551 -0.27957 -0.27739 -0.27308 -0.26249 -0.25192 -0.22203 -0.20296 -0.04107 -0.00697 0.05208 0.08229 0.08399 0.08517 0.09542 0.10485 0.10978 0.11522 0.11816 0.12351 0.13384 0.13481 0.13848 0.14081 0.14710 0.15248 0.15736 0.15973 0.16531 0.16873 0.17137 0.17541 0.17711 0.17953 0.18578 0.18805 0.19294 0.19424 0.19820 0.20300 0.20939 0.21391 0.22444 0.22748 0.23258 0.23633 0.23820 0.24557 0.25128 0.25736 0.26379 0.26768 0.26802 0.27578 0.28050 0.29582 0.30021 0.30377 0.30589 0.30720 0.31924 0.32398 0.33392 0.33713 0.34629 0.35870 0.36247 0.36412 0.37841 0.38333 0.39385 0.39664 0.40825 0.42702 0.43083 0.44674 0.45335 0.46525 0.47357 0.48123 0.49068 0.49889 0.50178 0.51481 0.52347 0.53705 0.54147 0.55029 0.57506 0.57939 0.60897 0.64313 0.65081 0.67840 0.69490 0.75478 0.79298 0.83455 0.83576 0.85002 0.86053 0.86513 0.88684 0.88956 0.92000 0.92729 0.95529 0.95712 0.97314 0.98286 0.98989 1.00454 1.01629 1.02098 1.03187 1.04754 1.06299 1.06538 1.07477 1.09086 1.09849 1.10208 1.11887 1.12541 1.15279 1.16244 1.16882 1.17438 1.17590 1.18184 1.21827 1.26884 1.27814 1.30491 1.31241 1.35688 1.38346 1.45735 1.54943 1.63071 1.70759 22.37102 22.41781 22.48776 22.53547 22.57046 22.59788 22.60905 22.61774 22.64081 22.66309 22.67788 22.68700 22.69156 22.72853 41.50467 41.52307 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256793 -0.250834 -0.383009 -0.384805 -0.380466 -0.374059 -0.380649 -0.379941 -0.393672 -0.454404 -0.282166 -0.156657 -0.190658 0.286034 -0.733186 -0.751810 0.194717 0.193819 0.195937 0.192817 0.195297 0.196484 0.190016 0.195180 0.195304 0.195677 0.210697 0.194150 0.212645 0.212482 0.203554 0.195114 0.228203 0.227404 0.220708 0.216357 0.220366 0.220656 0.221332 0.246780 0.244491 0.246886 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 O O C C C C C C C C C C C C C C -0.256793 -0.250834 0.005527 0.003950 0.011315 0.011137 0.010332 0.024906 0.031455 -0.055736 0.173441 0.064051 0.025698 0.286034 -0.070832 -0.013652 0.00000 -5.77688831e-01 -6.69692412e-01 5.64696004e-02 2.30609498e+02 5.01636929e+00 1.35907837e+02 9.21756019e+00 -2.08635184e+00 1.24394181e+02 -29.9446 -13.9017 -2.7611 -0.0014 0.0013 0.0015 6.5470 16.4023 20.8929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.9354 6.8497 20.4228 25.8285 32.3431 51.4278 64.2078 70.6809 87.1502 109.1058 112.5564 128.6491 143.1174 146.2360 152.8756 181.6116 190.0333 195.9165 247.7944 276.4006 291.5669 339.9779 395.5527 428.4699 468.9331 493.0899 528.9684 566.6282 614.1352 720.6240 726.0366 738.8238 756.4238 775.3407 814.1326 831.9873 868.9599 906.1201 934.4595 945.6153 973.2149 984.3098 993.4860 1002.7030 1007.0905 1029.3372 1040.6540 1041.4719 1043.6641 1056.9614 1071.6683 1078.8191 1080.4746 1092.1070 1108.4841 1149.9389 1159.4050 1197.9996 1203.8636 1207.1410 1228.2495 1237.5197 1255.7755 1267.4663 1272.7010 1281.0650 1283.0974 1289.6115 1295.8625 1295.9678 1299.4582 1312.5315 1332.6566 1346.3414 1354.4258 1357.5517 1371.2251 1382.6344 1392.8280 1453.4147 1454.9190 1456.7224 1460.6813 1461.6499 1462.2274 1465.1071 1467.9076 1472.0892 1472.8902 1478.8409 1485.2577 1489.9190 1649.2349 1690.1467 2948.3411 2950.9525 2951.6048 2954.6422 2957.9821 2963.3332 2964.4369 2968.1582 2984.9623 2989.7100 2991.0038 2999.3675 2999.4954 3007.6305 3007.8331 3019.0638 3033.0865 3036.8680 3042.5800 3046.7292 3062.3747 3067.6779 3074.0082 3087.6544 3095.6551 3142.8555 1.0414 4.5568 3.6840 3.1016 3.4173 3.4759 2.7547 1.9613 2.5665 2.0467 2.3956 2.1425 3.6793 2.2690 2.0155 3.3177 2.7767 1.3419 3.8126 2.3847 3.6697 3.3432 3.5597 3.0572 3.3515 3.0270 2.6535 2.9923 4.8689 1.0615 1.0787 1.1192 1.2546 1.2744 1.2747 6.1898 1.3732 1.5636 5.1227 1.2467 1.0791 5.0075 2.9754 1.9831 1.4618 4.0254 1.8635 1.6754 1.5340 1.8862 2.8937 2.4117 2.1209 2.8837 3.5888 1.4676 1.9271 1.5558 1.2611 3.4407 1.3723 1.2945 1.2744 1.2785 1.1211 1.1067 1.0969 1.2220 1.1061 1.1767 1.1927 1.3074 1.4035 1.5003 1.6228 1.6261 1.4761 1.3140 1.2403 1.0635 1.0472 1.0823 1.0748 1.0504 1.0663 1.0769 1.0777 1.0925 1.0574 1.0961 1.0985 1.0988 9.1946 6.2322 1.0614 1.0591 1.0589 1.0591 1.0595 1.0366 1.0595 1.0596 1.0963 1.0598 1.0978 1.0621 1.0933 1.0367 1.0992 1.1032 1.1040 1.0971 1.1039 1.1045 1.0932 1.0923 1.1078 1.0942 1.0974 1.1009 0.0005 0.0001 0.0009 0.0012 0.0021 0.0054 0.0067 0.0058 0.0115 0.0144 0.0179 0.0209 0.0444 0.0286 0.0278 0.0645 0.0591 0.0303 0.1379 0.1073 0.1838 0.2277 0.3282 0.3307 0.4342 0.4336 0.4375 0.5661 1.0820 0.3248 0.3350 0.3599 0.4230 0.4514 0.4978 2.5244 0.6109 0.7564 2.6355 0.6568 0.6022 2.8585 1.7303 1.1747 0.8735 2.5129 1.1890 1.0707 0.9845 1.2415 1.9581 1.6537 1.4588 2.0264 2.5981 1.1434 1.5262 1.3156 1.0769 2.9540 1.2198 1.1681 1.1841 1.2101 1.0699 1.0701 1.0640 1.1974 1.0944 1.1644 1.1866 1.3270 1.4686 1.6023 1.7540 1.7657 1.6353 1.4800 1.4177 1.3237 1.3060 1.3531 1.3511 1.3221 1.3433 1.3619 1.3682 1.3949 1.3515 1.4124 1.4278 1.4372 14.7349 10.4891 5.4361 5.4340 5.4353 5.4475 5.4620 5.3634 5.4858 5.5001 5.7550 5.5813 5.7865 5.6296 5.7954 5.5253 5.8594 5.9247 5.9842 5.9614 6.0208 6.0409 6.0402 6.0566 6.1675 6.1464 6.1960 6.4071 0.9476 0.8818 0.1244 0.0624 0.3401 0.2371 0.2927 0.4736 0.2347 0.3963 0.3183 0.3307 0.7745 0.4739 0.5188 2.4150 6.7340 1.5792 3.7566 2.1833 2.5190 6.5708 1.9321 0.8968 3.0920 1.8572 0.0587 2.6766 4.7517 14.4202 0.8268 3.8630 0.6363 0.1864 0.6263 18.0845 0.1033 7.1027 31.8473 4.5994 58.8915 1.0603 0.5767 117.7777 9.2866 0.5728 2.6360 8.2680 0.3562 10.6008 13.9156 0.9081 1.2425 5.2672 8.0933 1.3753 1.4117 0.6322 50.8218 357.5016 0.3182 3.5715 0.1527 1.8623 0.0872 1.2293 0.2562 2.8717 0.3117 0.4929 0.3562 0.2447 0.7284 0.3172 0.0990 0.2277 13.1053 42.4781 10.0993 28.6576 17.9339 2.4763 0.0757 12.9652 0.8705 0.5339 0.1904 0.5742 15.8166 3.6055 3.6768 30.7979 203.1324 0.2489 14.4470 9.0879 0.2248 3.4664 0.6852 45.0512 11.6653 192.4922 1.1213 15.6566 1.1214 33.4815 14.5673 4.6051 1.8538 2.2116 6.7322 29.5874 63.0810 133.2525 20.8558 17.9059 87.5819 75.8473 9.4632 11.8893 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.03 0.04 0.00 0.03 0.04 0.00 0.00 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