Gaussian 09 GINC-KIMIK2107 CBGUSER 000145960 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.17539999999985 0 1 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21093.inp" -scrdir="/scratch/" chk=000145960.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 000145960 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 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 19 19 20 20 17 18 7 8 11 9 10 12 17 19 45 18 20 46 8 21 22 23 24 10 25 26 27 28 17 29 30 18 31 32 14 15 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 1.229 1.229 1.4572 1.4573 1.4559 1.4573 1.4573 1.4559 1.3922 1.4367 1.0157 1.392 1.4371 1.016 1.5007 1.0821 1.0821 1.0822 1.0823 1.5007 1.0818 1.0822 1.0819 1.0821 1.5149 1.0985 1.0967 1.5149 1.099 1.0967 1.5308 1.5332 1.0971 1.0967 1.5325 1.0942 1.0965 1.5259 1.0975 1.0967 1.5256 1.0971 1.0965 1.094 1.0958 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 7 8 9 10 17 17 19 18 18 20 3 3 8 8 21 3 3 7 7 23 4 4 10 10 25 4 4 9 9 27 3 3 3 17 17 29 4 4 4 18 18 31 14 14 14 15 15 33 13 13 13 16 16 35 13 13 13 19 19 37 14 14 14 20 20 39 1 1 5 2 2 6 5 5 5 15 15 41 6 6 6 16 16 43 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 11 12 12 19 45 45 20 46 46 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 5 11 11 6 12 12 15 41 42 41 42 42 16 43 44 43 44 44 110.7949 110.7461 110.7553 110.7973 123.5683 119.0833 117.2974 123.5529 118.8152 117.6307 115.5742 118.8665 117.8332 118.6972 115.2966 119.1786 115.521 118.7341 117.8762 115.1003 119.1782 115.5651 118.5504 117.8903 115.1819 115.5978 118.7931 117.8533 118.6561 115.3401 108.7461 114.4609 109.3205 110.0658 106.9358 107.0425 108.7501 115.034 109.1441 108.4201 107.7762 107.4885 113.4351 109.0048 109.7385 108.2892 109.6656 106.4582 111.1323 109.7526 109.6458 109.2137 109.7263 107.2883 114.8949 108.078 109.1275 108.9873 108.8305 106.606 112.5151 109.2899 109.4624 109.451 108.8612 107.1136 124.7506 123.0437 112.1922 124.7689 123.0338 112.184 112.6358 110.5947 106.3381 111.2754 108.85 106.8417 112.6006 107.3494 108.9781 110.402 109.5264 107.8485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 11 7 7 7 8 8 8 12 12 12 12 9 9 9 10 10 10 19 19 45 45 17 17 17 45 45 45 20 20 46 46 18 18 18 46 46 46 21 21 22 22 25 25 26 26 3 3 29 29 30 30 4 4 31 31 32 32 15 15 15 33 33 33 34 34 34 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 8 8 11 11 11 11 11 11 9 9 10 10 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 8 8 8 8 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 22 23 24 17 29 30 17 29 30 25 26 27 28 18 31 32 18 31 32 1 11 1 11 15 41 42 15 41 42 2 12 2 12 16 43 44 16 43 44 23 24 23 24 27 28 27 28 1 5 1 5 1 5 2 6 2 6 2 6 16 35 36 16 35 36 16 35 36 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 5 41 42 5 41 42 5 41 42 6 43 44 6 43 44 6 43 44 -148.4281 -4.8425 4.6652 148.2737 -160.0021 -36.4681 83.5771 -93.1754 30.3586 150.4038 4.4412 148.2778 -148.4062 -4.8134 -93.1701 28.6211 149.4994 -160.0016 -38.2104 82.6678 -0.002 -178.6955 -177.331 3.9755 120.0025 -5.214 -120.8522 -62.6242 172.1593 56.5211 0.0081 -178.6911 179.5962 0.897 89.9969 -148.2912 -31.7395 -89.5957 32.1162 148.6679 146.7654 -0.0886 -0.3638 -147.2178 146.6647 -0.5199 -0.0577 -147.2423 -28.8555 149.8638 -154.9765 23.7429 89.0858 -92.1948 1.1352 179.8606 -124.6012 54.1242 119.3331 -61.9415 179.7091 58.8005 -58.8104 -59.5578 179.5336 61.9227 56.6697 -64.2389 178.1502 -62.4597 175.6159 60.0591 176.4042 54.4799 -61.077 60.6198 -61.3046 -176.8614 -179.4767 -57.6738 59.3491 -58.2517 63.5512 -179.4259 59.0898 -179.1073 -62.0844 -61.6865 63.1585 -179.359 59.7438 -175.4111 -57.9287 175.635 -59.52 57.9625 61.0152 -58.9483 -177.56 -60.6962 179.3403 60.7286 -177.4676 62.5689 -56.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13311 LenP2D= 41175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.82D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00347 0.00393 0.00443 0.00467 0.00661 0.00781 0.00982 0.00988 0.01168 0.01292 0.01492 0.01776 0.02260 0.02452 0.02503 0.02918 0.03328 0.03470 0.03572 0.03623 0.03648 0.03695 0.03795 0.03847 0.04292 0.04450 0.04513 0.04690 0.04749 0.04833 0.04844 0.05022 0.05173 0.05280 0.05334 0.05507 0.05592 0.05772 0.06594 0.06646 0.07536 0.08203 0.08528 0.08687 0.08700 0.08999 0.09649 0.09683 0.09771 0.09793 0.12171 0.12189 0.12235 0.12292 0.12382 0.12507 0.12626 0.13106 0.13144 0.13234 0.13480 0.14759 0.15363 0.15956 0.15986 0.16032 0.16424 0.16820 0.17521 0.17694 0.21381 0.21993 0.22029 0.22039 0.22113 0.22476 0.23775 0.24326 0.25115 0.25699 0.26964 0.27863 0.28172 0.28680 0.29232 0.29429 0.29631 0.30472 0.30977 0.31359 0.31635 0.33437 0.33507 0.33818 0.33910 0.33975 0.33998 0.34033 0.34040 0.34051 0.34058 0.34092 0.34100 0.34124 0.34203 0.34261 0.34286 0.34378 0.34461 0.35573 0.35717 0.35737 0.35741 0.35747 0.35760 0.35764 0.35883 0.36106 0.37081 0.38162 0.39888 0.40099 0.44972 0.45044 0.46401 0.47066 0.73555 0.86162 0.91552 1.02663 3.48683 RFO step: Lambda=-3.37534354D-06. 1 2 3 0.00231654 0.00000500 0.00000000 0.00000168 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A84 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 2.39677 2.40234 2.85541 2.86031 2.80783 2.85521 2.86409 2.81305 2.62034 2.78580 1.93162 2.61550 2.78742 1.92825 2.87663 2.06818 2.07820 2.07950 2.06859 2.87285 2.07302 2.06801 2.06867 2.07706 2.91362 2.11684 2.09142 2.90204 2.10715 2.09244 2.92197 2.92289 2.09598 2.09691 2.91823 2.09070 2.09958 2.93158 2.09798 2.09583 2.92760 2.09103 2.09645 2.08406 2.09374 2.09059 2.08929 2.02145 2.02692 2.00021 1.99649 2.14734 2.07078 2.06370 2.13618 2.06650 2.07694 2.01295 2.06291 2.09726 2.04867 2.00483 2.05543 1.99057 2.03957 2.11326 2.01747 2.03987 2.00111 2.03465 2.10128 2.02946 2.00580 2.06234 2.10441 2.04084 2.01076 1.92456 1.97374 1.87870 1.91537 1.88930 1.87948 1.93436 1.98574 1.87834 1.85902 1.92243 1.88340 2.00425 1.91001 1.89130 1.89553 1.90423 1.85259 1.95198 1.90972 1.91311 1.89435 1.92242 1.87033 2.00034 1.90640 1.91910 1.90711 1.87178 1.85327 1.99106 1.90956 1.92484 1.88007 1.88813 1.86558 2.14008 2.14544 1.99763 2.12444 2.15985 1.99781 1.97448 1.84868 1.91123 1.93841 1.90973 1.87824 1.97765 1.87923 1.88743 1.92945 1.90041 1.88724 -2.47248 -0.00425 0.00442 2.45342 -2.64357 -0.49177 1.58209 -1.45519 0.69662 2.77047 0.02585 2.48934 -2.48291 -0.01505 -1.51477 0.57955 2.66533 -2.68428 -0.58995 1.49582 0.02131 -3.12926 3.10572 -0.04484 2.05400 -0.07332 -2.09405 -1.03064 3.12523 1.10450 0.07158 -3.02174 3.12149 0.02817 1.24623 -2.89758 -0.86217 -1.80315 0.33622 2.37164 2.59044 -0.03686 0.00601 -2.62130 2.61882 0.02251 -0.00188 -2.59820 -0.82407 2.32652 -3.00950 0.14110 1.22691 -1.90568 0.75633 -2.43464 -1.41211 1.68011 2.83302 -0.35795 3.08090 0.98134 -1.06493 -1.06566 3.11796 1.07169 0.94723 -1.15233 3.08458 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0.00088 0.00074 0.00060 0.00084 0.00070 0.00057 -0.00137 -0.00128 -0.00141 -0.00091 -0.00083 -0.00095 -0.00102 -0.00093 -0.00106 -0.00132 -0.00116 -0.00137 -0.00114 -0.00098 -0.00119 -0.00090 -0.00074 -0.00095 -0.00007 -0.00063 -0.00065 -0.00036 -0.00092 -0.00094 0.00002 -0.00054 -0.00056 -0.00057 -0.00056 -0.00085 -0.00077 -0.00076 -0.00105 -0.00059 -0.00059 -0.00087 -0.00005 0.00017 -0.00036 -0.00027 -0.00040 -0.00036 -0.00059 -0.00040 0.00018 -0.00008 -0.00009 0.00008 -0.00017 0.00002 0.00008 0.00003 0.00001 0.00009 -0.00009 0.00033 0.00018 0.00001 -0.00001 0.00005 0.00012 0.00005 0.00011 -0.00029 0.00022 -0.00009 0.00008 0.00004 0.00002 0.00001 0.00001 0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00011 0.00016 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00010 -0.00001 -0.00002 -0.00002 -0.00089 0.00027 0.00041 -0.00073 0.00030 0.00059 0.00014 0.00020 -0.00006 -0.00002 -0.00011 -0.00029 0.00059 -0.00035 0.00010 0.00005 -0.00044 0.00056 -0.00031 0.00014 0.00013 0.00027 0.00015 0.00012 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0.00163 0.00141 0.00140 0.00127 0.00104 0.00137 0.00123 0.00101 -0.00129 -0.00140 -0.00144 -0.00091 -0.00102 -0.00106 -0.00106 -0.00116 -0.00121 -0.00151 -0.00155 -0.00170 -0.00137 -0.00141 -0.00156 -0.00108 -0.00112 -0.00127 -0.00045 -0.00115 -0.00130 -0.00068 -0.00138 -0.00152 -0.00028 -0.00098 -0.00113 0.00014 0.00020 -0.00005 0.00002 0.00008 -0.00017 0.00024 0.00029 0.00005 2.39672 2.40251 2.85505 2.86003 2.80743 2.85484 2.86350 2.81265 2.62052 2.78571 1.93153 2.61557 2.78725 1.92826 2.87671 2.06821 2.07821 2.07960 2.06850 2.87318 2.07320 2.06802 2.06865 2.07711 2.91374 2.11688 2.09153 2.90175 2.10737 2.09235 2.92205 2.92293 2.09600 2.09692 2.91824 2.09073 2.09962 2.93153 2.09800 2.09584 2.92749 2.09119 2.09650 2.08404 2.09377 2.09059 2.08928 2.02155 2.02691 2.00019 1.99647 2.14645 2.07105 2.06411 2.13544 2.06680 2.07753 2.01310 2.06310 2.09720 2.04865 2.00472 2.05514 1.99117 2.03922 2.11336 2.01753 2.03943 2.00167 2.03435 2.10142 2.02958 2.00606 2.06249 2.10453 2.04058 2.01066 1.92494 1.97377 1.87886 1.91535 1.88901 1.87918 1.93417 1.98540 1.87940 1.85855 1.92310 1.88268 2.00435 1.90978 1.89127 1.89533 1.90451 1.85268 1.95194 1.90981 1.91287 1.89443 1.92229 1.87059 1.99993 1.90621 1.91913 1.90753 1.87187 1.85339 1.99116 1.90970 1.92479 1.87991 1.88825 1.86541 2.13978 2.14548 1.99786 2.12419 2.15928 1.99857 1.97444 1.84844 1.91175 1.93787 1.91001 1.87824 1.97698 1.87939 1.88774 1.92975 1.90021 1.88740 -2.47263 -0.00412 0.00391 2.45342 -2.64401 -0.49192 1.58170 -1.45541 0.69668 2.77030 0.02550 2.48940 -2.48283 -0.01455 -1.51503 0.57830 2.66370 -2.68489 -0.59156 1.49383 0.02490 -3.12832 3.10511 -0.04812 2.05107 -0.07540 -2.09626 -1.02936 3.12735 1.10650 0.07010 -3.02187 3.12200 0.03004 1.24480 -2.89896 -0.86312 -1.80657 0.33285 2.36869 2.59050 -0.03639 0.00646 -2.62042 2.61906 0.02323 -0.00159 -2.59742 -0.82526 2.32801 -3.01098 0.14229 1.22596 -1.90396 0.75758 -2.43477 -1.41000 1.68083 2.83589 -0.35646 3.08267 0.98297 -1.06352 -1.06426 3.11923 1.07273 0.94860 -1.15110 3.08559 -1.05313 3.08372 1.05648 3.08602 0.93968 -1.08755 1.07377 -1.07257 -3.09980 -3.02812 -0.92110 1.12601 -0.91946 1.18756 -3.04851 1.12347 -3.05270 -1.00559 -0.94953 1.12596 -3.08636 1.19609 -3.01160 -0.94073 -3.08500 -1.00950 1.06136 1.00144 -1.10978 3.10229 -1.12210 3.04986 0.97875 -3.13271 1.03925 -1.03186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000141 0.006603 0.002315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.566824e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 19 19 20 20 17 18 7 8 11 9 10 12 17 19 45 18 20 46 8 21 22 23 24 10 25 26 27 28 17 29 30 18 31 32 14 15 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 1.2683 1.2713 1.511 1.5136 1.4858 1.5109 1.5156 1.4886 1.3866 1.4742 1.0222 1.3841 1.475 1.0204 1.5222 1.0944 1.0997 1.1004 1.0947 1.5202 1.097 1.0943 1.0947 1.0991 1.5418 1.1202 1.1067 1.5357 1.1151 1.1073 1.5462 1.5467 1.1091 1.1096 1.5443 1.1064 1.1111 1.5513 1.1102 1.1091 1.5492 1.1065 1.1094 1.1028 1.108 1.1063 1.1056 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A84 7 8 9 10 17 17 19 18 18 20 3 3 8 8 21 3 3 7 7 23 4 4 10 10 25 4 4 9 9 27 3 3 3 17 17 29 4 4 4 18 18 31 14 14 14 15 15 33 13 13 13 16 16 35 13 13 13 19 19 37 14 14 14 20 20 39 1 1 5 2 2 6 5 5 5 15 15 41 6 6 6 16 16 43 3 3 4 4 5 5 5 6 6 6 7 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110.2851 107.7199 108.1817 106.8897 122.6176 122.9244 114.4559 121.7213 123.7505 114.466 113.1295 105.9215 109.5056 111.0624 109.4193 107.6154 113.3112 107.6721 108.1419 110.5495 108.8855 108.1308 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001 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 11 11 11 11 7 7 7 8 8 8 12 12 12 12 9 9 9 10 10 10 19 19 45 45 17 17 17 45 45 45 20 20 46 46 18 18 18 46 46 46 21 21 22 22 25 25 26 26 3 3 29 29 30 30 4 4 31 31 32 32 15 15 15 33 33 33 34 34 34 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 8 8 11 11 11 11 11 11 9 9 10 10 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 8 8 8 8 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 22 23 24 17 29 30 17 29 30 25 26 27 28 18 31 32 18 31 32 1 11 1 11 15 41 42 15 41 42 2 12 2 12 16 43 44 16 43 44 23 24 23 24 27 28 27 28 1 5 1 5 1 5 2 6 2 6 2 6 16 35 36 16 35 36 16 35 36 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 5 41 42 5 41 42 5 41 42 6 43 44 6 43 44 6 43 -141.6628 -0.2437 0.2532 140.5704 -151.4655 -28.1764 90.647 -83.376 39.9131 158.7365 1.481 142.629 -142.2603 -0.8623 -86.7901 33.2059 152.712 -153.7978 -33.8018 85.7043 1.2208 -179.2931 177.9448 -2.5691 117.6854 -4.2009 -119.9802 -59.0512 179.0625 63.2832 4.1014 -173.1332 178.8483 1.6137 71.4037 -166.0191 -49.3985 -103.313 19.2642 135.8847 148.4215 -2.1119 0.3441 -150.1893 150.0475 1.2895 -0.1078 -148.8658 -47.2156 133.3 -172.4314 8.0842 70.2969 -109.1874 43.3346 -139.4946 -80.9077 96.2632 162.32 -20.5091 176.5228 56.2266 -61.0161 -61.0577 178.646 61.4033 54.2725 -66.0238 176.7335 -60.2658 176.764 60.6147 176.8684 53.8982 -62.2512 61.5833 -61.3869 -177.5363 -173.4121 -52.6865 64.6129 -52.6026 68.123 -174.5777 64.4319 -174.8425 -57.5431 -54.3783 64.5786 -176.7608 68.5699 -172.4732 -53.8126 -176.741 -57.784 60.8765 57.3701 -63.5971 177.7512 -64.293 174.7398 56.0881 -179.505 59.5278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 0 256.17539999999985 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.179954 0.000000 2.740792 5.527935 0.000000 4.982977 2.675656 5.279963 0.000000 2.323612 6.645319 3.595703 7.082734 0.000000 4.359201 2.323580 5.825851 3.661648 5.675773 0.000000 4.181829 6.241921 1.457238 6.097963 4.664477 6.920523 0.000000 3.562437 4.970725 1.457331 5.314518 4.098712 5.622331 1.500671 0.000000 4.423319 3.287932 4.108895 1.457274 6.489338 4.381009 4.801632 4.230503 0.000000 5.031224 4.078308 5.219620 1.457287 7.285755 4.781533 6.040860 5.587475 1.500705 0.000000 2.415717 6.365597 1.455854 6.314617 2.413744 6.189762 2.397799 2.397170 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7.431377 1.436747 5.410242 6.001709 5.265973 7.101048 7.740467 3.790637 6.380707 2.578519 3.137385 1.525940 4.539471 2.492857 6.137366 0.000000 5.115270 2.893223 6.472234 4.904240 5.905723 1.437113 7.454225 6.033401 5.540118 6.116296 6.701925 3.790640 3.894882 2.542908 5.103538 1.525551 5.700587 2.492807 5.511357 0.000000 4.847835 6.397464 2.157728 5.952645 5.638480 7.334593 1.082069 2.222434 4.558943 5.761451 3.320864 6.393316 7.199358 7.404601 7.639811 7.381370 4.551731 6.575017 6.945580 7.976437 0.000000 4.727508 7.173074 2.194786 7.157636 4.721154 7.736480 1.082117 2.232157 5.876195 7.094196 2.532322 7.283498 6.498726 7.065755 6.741704 7.263637 3.990196 7.268588 6.129029 8.163091 1.828259 0.000000 3.777643 5.227067 2.198398 6.008727 3.733865 5.684394 2.232675 1.082250 5.079667 6.435723 2.536803 5.844369 4.377348 4.868005 5.055307 4.845036 3.178472 5.392900 4.856673 5.849305 3.117182 2.540577 0.000000 3.932443 4.131232 2.157370 4.523389 4.846401 5.151087 2.223094 1.082285 3.484847 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2.907088 2.969441 2.190347 4.535142 2.984731 4.246352 3.697551 2.678250 2.679520 3.614916 1.115058 5.401696 4.569256 5.930541 4.610421 3.279127 2.138972 5.134990 4.287978 4.428751 5.179168 4.424990 3.444471 2.406394 3.714890 3.716669 2.430458 4.656157 3.900548 0.000000 3.639939 3.342698 4.741516 2.107114 5.849232 2.532992 5.947799 5.270330 3.405007 2.966769 5.354108 1.107271 6.160795 4.958310 6.750957 4.869884 4.753750 2.180771 6.083700 4.006826 6.020737 6.926730 5.947372 4.778264 3.665944 4.269805 3.661590 2.996066 6.382216 5.615230 1.796889 0.000000 5.092736 5.658621 6.033400 7.964074 4.045638 5.080402 6.769450 5.407154 8.262519 8.931878 5.728965 6.693882 1.109147 2.182285 2.171934 2.810105 4.784253 5.661095 3.541253 4.286951 7.676700 7.009061 4.642933 5.490788 7.573539 8.915926 9.970247 8.755014 5.604981 6.723517 6.373696 7.039397 0.000000 3.783208 4.625385 4.299070 6.758812 2.734409 4.532396 5.031783 3.732105 6.842226 7.568182 4.012717 5.572508 1.109636 2.168693 2.178790 2.739212 3.266083 4.713286 2.866022 4.163668 5.971905 5.271181 2.973925 3.985835 6.043001 7.520906 8.640631 7.348700 3.897536 5.049725 5.080531 6.099745 1.773695 0.000000 2.622662 3.879992 4.474550 5.366446 3.158471 2.662433 5.705274 4.448339 5.954701 6.268975 4.342453 3.936383 2.179996 1.106351 2.828999 2.166830 3.071214 3.286193 2.805619 2.773083 6.426696 6.293878 4.289740 4.360547 5.443125 6.794736 7.267430 6.017353 4.842200 5.133013 3.626224 4.084001 3.094754 2.535525 0.000000 4.329961 5.024833 6.159919 6.802373 4.382835 3.477726 7.275921 5.908517 7.525073 7.852556 5.982328 5.394275 2.186001 1.111051 2.870674 2.191134 4.682043 4.509509 3.549722 2.892003 8.022792 7.804455 5.563956 5.740841 7.089270 8.286293 8.796535 7.673759 6.316208 6.810597 5.286084 5.379499 2.525368 3.090718 1.784337 0.000000 4.755758 6.980937 5.977737 8.736311 2.851649 6.422075 6.802158 5.804252 8.877525 9.359975 5.097237 7.417064 2.180823 3.545136 1.110206 4.739434 4.118939 6.819420 2.185387 6.093583 7.847608 6.768856 4.986356 6.297422 8.036099 9.682599 10.438574 8.908830 4.776077 5.874944 6.761814 7.726488 2.457875 2.514674 3.849467 3.852337 0.000000 4.628575 6.882063 6.550474 8.475618 3.445971 5.749155 7.623265 6.497191 8.914915 9.205644 5.785271 7.039187 2.189379 2.872158 1.109067 4.310322 4.461809 6.457007 2.157959 5.409746 8.583903 7.806691 5.872291 6.776571 8.232281 9.778472 10.233525 8.762461 5.786564 6.502671 6.528822 7.108664 2.523053 3.099543 3.188054 2.690847 1.774541 0.000000 4.255036 2.668914 4.425251 5.322837 4.505824 2.794067 5.090887 3.576730 5.625625 6.488428 4.895771 4.307158 2.742159 2.178273 4.192065 1.106524 4.308660 2.977289 4.677553 2.160551 5.689433 5.740921 3.343116 3.103378 5.115116 6.122892 7.455258 6.605513 5.164593 5.914470 4.303974 4.886792 3.076872 2.455009 2.549148 3.100159 4.828449 4.781817 0.000000 5.463247 4.091236 6.141646 6.674336 5.495007 3.456494 6.839673 5.320403 7.202625 7.948308 6.432528 5.579344 2.851796 2.191669 4.309375 1.109396 5.599771 4.194216 5.213136 2.168735 7.462952 7.422348 4.942687 4.866759 6.799113 7.679461 8.861820 8.072758 6.632335 7.444595 5.708074 5.902981 2.650803 3.139831 3.091548 2.519741 4.948336 4.538482 1.780013 0.000000 2.372898 5.772457 4.885473 6.630449 2.069161 4.693741 6.222839 5.335579 7.057439 7.109920 4.060121 5.213204 2.917471 2.908131 2.202859 4.325562 2.535953 5.111019 1.102839 5.025067 7.081956 6.541832 5.070575 5.666434 6.406263 8.039150 8.118179 6.519185 4.449872 4.553279 4.515451 5.237632 3.916185 3.305672 2.273166 3.156180 3.106583 2.490203 4.572074 5.087391 0.000000 3.627242 7.225798 5.647191 8.157128 2.119321 6.395628 6.801797 6.101091 8.380476 8.484946 4.469554 6.810209 3.546371 4.191203 2.185665 5.636125 3.227302 6.720922 1.107961 6.590053 7.776563 6.836584 5.625334 6.672787 7.596416 9.350614 9.511339 7.800351 4.488671 4.851371 5.986988 6.919505 4.345544 3.845009 3.841896 4.408020 2.474512 2.488413 5.776270 6.225911 1.784205 0.000000 5.355166 3.891584 6.637735 5.651071 6.283884 2.095323 7.625512 6.230722 6.651442 7.012725 7.041864 4.543359 4.339749 2.890429 5.439955 2.197082 6.026720 3.373768 5.863700 1.106293 8.056588 8.431741 6.247358 5.594595 6.579651 7.192859 7.764882 7.193425 7.599684 7.850775 5.015736 4.445376 4.564267 4.787415 3.158848 2.747020 6.390467 5.429423 3.087260 2.508378 5.258336 6.835325 0.000000 5.589080 2.683139 6.031352 4.980668 6.535216 2.100879 6.738056 5.351223 5.753297 6.438476 6.759622 4.195300 4.728894 3.530810 6.086927 2.175144 6.099410 2.725644 6.495543 1.105606 7.030684 7.601077 5.475356 4.512522 5.705801 6.082717 7.174251 6.826069 7.272825 7.631555 4.776639 4.468775 4.928194 4.785249 3.775227 3.886187 6.904728 6.363427 2.451505 2.480058 6.045581 7.568453 1.790947 0.000000 3.227465 6.145061 3.772631 7.313328 1.022167 6.180794 4.592667 4.061585 7.112949 7.571317 2.565941 6.212445 3.386283 4.311577 2.848774 5.278868 2.080035 6.038124 2.155014 6.398147 5.648771 4.442841 3.469949 4.879221 6.141381 7.950380 8.650915 6.998111 2.150216 3.219797 5.287582 6.718356 4.225022 2.882242 3.978272 5.071602 2.776928 3.857087 4.917645 5.922679 2.992441 2.544535 7.020971 7.135182 0.000000 3.815056 3.218114 5.381176 3.829588 5.485014 1.020383 6.594927 5.474030 4.994074 5.006365 5.800625 2.555063 4.765543 3.308207 5.531741 3.174320 4.817646 2.073716 5.308057 2.162478 6.922720 7.490323 5.801266 4.926489 5.010609 5.740936 5.760274 5.053842 6.623587 6.373214 3.042302 2.199559 5.460825 4.998149 2.733463 3.487300 6.576945 5.693428 3.614718 4.087478 4.463537 6.234677 2.333908 2.932781 6.374776 0.000000 0.3903720 0.2541667 0.1925987 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= 243 243 244 244 244 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13537 LenP2D= 42335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.05D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 242 242 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -916.757966068113 -916.654859261363 0.103106806750 -917.049626121069 -0.394766859706 -916.983860725998 0.065765395072 -917.167448017481 -0.183587291483 -917.216189521570 -0.048741504089 -917.216311616977 -0.000122095407 -917.216691548722 -0.000379931745 -917.216719356195 -0.000027807474 -917.216870812511 -0.000151456316 -917.216870459718 0.000000352793 -917.216871362834 -0.000000903116 -917.216871363646 -0.000000000813 -917.216871418402 -0.000000054756 -917.216871421385 -0.000000002983 -917.216871421490 -0.000000000105 -917.216871421469 0.000000000021 -917.216871421 17 9.143222817142e+02 -5.437965160498e+03 1.957079090498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 2818572288 MDV= 2310240226 LenX= 2310240226 LenY= 2310176281 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15196744e+00 -6.14100924e-02 -4.85163182e-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 45 46 8 8 7 7 7 7 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 0.035697619 -0.021285148 -0.025891901 0.007582884 -0.001139670 0.047016280 -0.003983985 -0.000605958 -0.029649931 0.007981420 -0.029041088 0.001854468 0.015013591 0.011943600 0.001394141 0.012232200 0.008165008 -0.006778707 0.008001620 0.021937433 0.018143729 0.016578177 -0.010815369 0.024469209 -0.006313980 0.024999646 0.014117190 0.010344978 0.023018848 -0.015165250 -0.000548529 0.003279772 -0.022772775 0.008819960 -0.016944400 0.001058299 -0.000992357 -0.001614608 -0.005728556 -0.000080067 0.002359949 0.007426509 -0.000544205 -0.003856833 0.006775746 -0.004356447 -0.000646607 -0.002467596 -0.038834083 0.004146425 0.023389782 -0.018770283 -0.008358748 -0.035424789 -0.011401378 -0.008528636 -0.010979742 -0.001057525 -0.007769945 0.008856563 0.004569471 0.007412331 0.000786908 -0.009212112 0.004388729 0.004045004 -0.007545931 -0.006110739 0.004374489 0.006437194 -0.005178214 0.002342026 -0.011286090 0.000673835 -0.001166959 0.001536099 0.003781358 0.007723940 0.008219906 0.003453088 -0.002997549 -0.005260793 0.001363421 -0.009387338 -0.007819770 -0.000169438 0.010301103 -0.000711201 0.007891465 -0.003597409 -0.008999753 0.006738447 -0.005812183 0.004689519 -0.002674470 -0.006175912 -0.002422445 -0.004776776 0.005560871 0.002110290 0.006572714 0.003584362 0.003225617 0.005716582 -0.004742251 -0.001923241 -0.007845862 -0.004742891 -0.008467095 0.001560130 0.002293813 -0.002035814 -0.005702150 -0.004770321 0.002392554 0.004787639 0.003526143 -0.002820690 -0.005313941 0.005957892 0.006571147 0.003220026 -0.000654326 -0.006485017 -0.005025524 -0.008934926 -0.002558635 -0.008782453 -0.001398227 0.005121599 -0.000469469 0.004073696 -0.002490910 0.002514302 0.004432057 -0.000203507 0.002731298 -0.004264679 0.047016280 0.011475306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.250742419281 -917.250782052286 -0.000039633005 -917.250779297878 0.000002754408 -917.250782689205 -0.000003391327 -917.250782776322 -0.000000087117 -917.250782805209 -0.000000028886 -917.250782806925 -0.000000001716 -917.250782807107 -0.000000000182 -917.250782807071 0.000000000035 -917.250782807 9 9.127705826608e+02 -5.523133932531e+03 2.000984012197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 2818572288 MDV= 2310240226 LenX= 2310240226 LenY= 2310176281 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736782 -18.711545 -14.036309 -14.010785 -14.007597 -13.976711 -10.006239 -9.978814 -9.943010 -9.938002 -9.926245 -9.924651 -9.916721 -9.906286 -9.902904 -9.898910 -9.894675 -9.892103 -9.884988 -9.884372 -0.950117 -0.924190 -0.881405 -0.851213 -0.850373 -0.826308 -0.731015 -0.705000 -0.688176 -0.665043 -0.638751 -0.599935 -0.563030 -0.553962 -0.550595 -0.534891 -0.527140 -0.522423 -0.514586 -0.501357 -0.464337 -0.447776 -0.441108 -0.440745 -0.427520 -0.416228 -0.411853 -0.409517 -0.404433 -0.392704 -0.391386 -0.378645 -0.373083 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57.407340 57.409160 57.387026 57.398759 57.383376 57.379716 57.392587 57.390822 57.382277 57.374147 80.073491 80.073428 80.073473 80.071504 105.844463 105.843131 9.127705826608D+02 PT9953.700S 2017-07-21T09:30:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N 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 -0.230355 -0.219309 -0.030524 -0.020304 -0.360359 -0.359343 -0.437160 -0.447282 -0.451671 -0.449789 -0.552822 -0.577735 -0.353793 -0.412438 -0.414778 -0.357809 0.251051 0.230675 -0.414050 -0.436235 0.253683 0.213753 0.224297 0.266154 0.265887 0.236656 0.239835 0.217639 0.178815 0.266426 0.226838 0.250514 0.200133 0.199558 0.249915 0.189164 0.199621 0.208149 0.230331 0.196773 0.255688 0.219261 0.206408 0.256463 0.290291 0.301778 0.00000 -13.97671 -10.00624 -9.97881 -9.94301 -9.93800 -9.92624 -9.92465 -9.91672 -9.90629 -9.90290 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73678 -18.71155 -14.03631 -14.01079 -14.00760 -13.97671 -10.00624 -9.97881 -9.94301 -9.93800 -9.92624 -9.92465 -9.91672 -9.90629 -9.90290 -9.89891 -9.89468 -9.89210 -9.88499 -9.88437 -0.95012 -0.92419 -0.88140 -0.85121 -0.85037 -0.82631 -0.73102 -0.70500 -0.68818 -0.66504 -0.63875 -0.59993 -0.56303 -0.55396 -0.55060 -0.53489 -0.52714 -0.52242 -0.51459 -0.50136 -0.46434 -0.44778 -0.44111 -0.44074 -0.42752 -0.41623 -0.41185 -0.40952 -0.40443 -0.39270 -0.39139 -0.37864 -0.37308 -0.35439 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13250 0.85920 0.96881 0.87151 1.14141 1.19278 1.04809 0.33222 0.38759 0.34634 1.13248 0.85922 0.96695 0.86952 1.07560 1.25627 1.05416 0.40880 0.43751 0.24023 1.15984 0.83029 0.87458 0.83751 1.05258 0.93997 0.89926 0.26449 0.18034 0.07096 1.15987 0.83026 0.87719 0.83932 1.06421 0.88251 0.93913 0.28179 0.05044 0.17648 1.15920 0.83112 0.82750 0.70790 0.98822 1.01048 1.10204 0.14051 0.22331 0.38369 1.15918 0.83113 0.82640 0.70600 1.14121 0.99015 0.97441 0.45335 0.13589 0.15341 1.17430 0.81433 0.74788 0.60121 0.96697 0.86593 0.80821 0.24705 0.08724 0.11042 1.17431 0.81428 0.75066 0.61750 0.98109 0.87459 0.78485 0.24385 0.08710 0.09336 1.17430 0.81425 0.75132 0.61050 0.97501 0.79947 0.86692 0.21807 0.11087 0.09080 1.17430 0.81434 0.74753 0.59837 0.95780 0.80824 0.87670 0.22782 0.11542 0.10714 1.17433 0.81415 0.73524 0.66892 0.83134 0.90577 0.90283 0.15067 0.16828 0.15710 1.17429 0.81412 0.73193 0.69744 0.86432 0.90028 0.88971 0.16088 0.17338 0.14786 1.17431 0.81424 0.72321 0.62654 0.86397 0.91105 0.87710 0.05905 0.15658 0.13713 1.17428 0.81425 0.72205 0.62331 0.86229 0.91318 0.88775 0.05701 0.19135 0.14997 1.17432 0.81421 0.72392 0.63347 0.89063 0.88652 0.87212 0.14544 0.16355 0.10351 1.17430 0.81421 0.72405 0.62519 0.84830 0.92880 0.88102 0.03864 0.19468 0.14371 1.17458 0.81415 0.79498 0.22925 0.82616 0.86332 0.77957 0.02672 0.08007 0.12358 1.17459 0.81411 0.79705 0.22573 0.73937 0.84293 0.88237 0.13699 0.04552 0.03193 1.17431 0.81428 0.73021 0.63952 0.95846 0.78081 0.89659 0.19973 0.06833 0.12419 1.17433 0.81425 0.73203 0.63109 0.89736 0.85425 0.87626 0.11687 0.14696 0.16453 0.51431 0.23997 0.51274 0.27898 0.51343 0.28343 0.50519 0.17753 0.51039 0.22128 0.51634 0.25588 0.51564 0.25510 0.51232 0.27379 0.51209 0.32375 0.50910 0.23101 0.49947 0.21698 0.51517 0.27678 0.51392 0.28953 0.51307 0.30106 0.51317 0.23215 0.51396 0.30256 0.51442 0.28715 0.51170 0.28022 0.51113 0.25202 0.51327 0.29234 0.50805 0.23641 0.51441 0.26626 0.51568 0.28252 0.51075 0.24029 0.49705 0.21521 0.49711 0.20291 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 45 46 O O N N N N 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 -0.280445 -0.300757 -0.109835 -0.101199 -0.373960 -0.371131 -0.423550 -0.421567 -0.411534 -0.427672 -0.508624 -0.554206 -0.343172 -0.395428 -0.407694 -0.372895 0.287622 0.309415 -0.386439 -0.407941 0.245720 0.208282 0.203135 0.317281 0.268324 0.227778 0.229257 0.213882 0.164155 0.259897 0.283556 0.208053 0.196553 0.185868 0.254686 0.183471 0.198439 0.208083 0.236854 0.194390 0.255543 0.219322 0.201805 0.248960 0.287743 0.299977 0.00000 -2.85037904e+00 -8.83262981e-02 -2.32676998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2449 -0.2245 -0.5914 7.2725 -119.1435 -105.0534 -124.8843 -2.9693 -5.5301 5.2213 -2.7831 11.3070 -8.5239 -2.9693 -5.5301 5.2213 -85.0731 -4.5090 -0.5432 7.3378 23.4747 -13.8814 8.8282 0.6233 4.5160 0.3092 -4207.1520 -2938.7024 -1067.3719 -345.3395 -7.0493 -436.7222 94.5692 -49.1244 66.8948 -1139.7558 -854.7632 -641.6793 41.8532 -9.8482 -119.5247 0 -917.2507828 8.15E-9 9.116E-5 -2.0691433,8.4064767,-6.3373334,-2.2076102,-4.1115086,3.8819442 C01 [X(C14H26N4O2)] -2.850379 -0.0883263 -0.232677 @ -0.000078343 0.000047201 -0.000130180 -0.000014836 0.000106792 0.000241324 -0.000212596 0.000033024 0.000133180 0.000013199 0.000182281 -0.000008591 -0.000245764 0.000083167 -0.000133066 0.000042259 -0.000247331 -0.000072262 -0.000131294 -0.000092267 -0.000170044 0.000063388 -0.000007506 -0.000098388 0.000133857 -0.000036828 0.000055470 -0.000090165 -0.000247152 0.000018090 0.000163282 -0.000015133 0.000106917 0.000238897 -0.000064171 0.000273329 -0.000027195 0.000069268 0.000002334 0.000087158 -0.000012096 -0.000008788 -0.000040702 0.000003669 -0.000077724 0.000038064 -0.000004341 -0.000074521 0.000153162 -0.000167233 0.000292837 0.000010500 -0.000025071 -0.000464215 0.000027995 0.000035520 0.000033602 0.000005241 0.000028960 0.000116985 0.000007337 -0.000000327 0.000013225 0.000042576 0.000032130 0.000029147 -0.000033333 0.000023621 -0.000012349 -0.000029945 0.000061042 0.000016930 -0.000030117 -0.000036277 -0.000038291 -0.000024486 0.000032914 0.000012035 0.000003941 0.000017068 0.000001511 0.000027614 0.000047831 -0.000016991 -0.000021860 -0.000008848 -0.000019450 -0.000024612 0.000041228 -0.000003775 -0.000028114 0.000022726 -0.000022553 -0.000106947 0.000086266 -0.000029520 0.000017763 -0.000028225 -0.000008753 0.000005706 -0.000004290 -0.000010022 -0.000008639 0.000009406 0.000016164 -0.000023475 -0.000016329 0.000006215 0.000025012 -0.000014453 0.000036354 0.000022667 -0.000001834 0.000014620 0.000010196 0.000044187 0.000038857 -0.000007544 -0.000005763 0.000013033 0.000009253 -0.000026287 0.000015968 0.000024195 -0.000016555 -0.000017188 0.000010187 0.000014137 -0.000009518 -0.000022003 0.000039099 -0.000029964 0.000060178 -0.000018295 -0.000002726 -0.000041658 0.000035076 -0.000029246 256.17539999999985 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000145960 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11270.inp" -scrdir="/scratch/" chk=000145960-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 000145960 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 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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| 0.000393 0.000127 0.084536 0.025480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.856165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.1286063341 252 584 252 77 77 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 46 46 46 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 0 0 256.17539999999985 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.335968 0.000000 2.932653 3.805422 0.000000 4.591148 2.931540 4.301664 0.000000 2.329657 5.619801 3.587367 6.640982 0.000000 3.903017 2.319911 4.947926 3.626097 5.390745 0.000000 4.424930 4.396465 1.511018 5.078157 4.687747 6.014491 0.000000 3.791230 3.275191 1.513608 4.716891 4.024118 4.800710 1.522245 0.000000 4.824586 3.239493 3.603701 1.510909 6.613486 4.622534 4.028799 4.039417 0.000000 4.863788 4.223300 4.374255 1.515611 6.945916 4.940083 5.088166 5.155761 1.520248 0.000000 2.472165 4.902072 1.485839 5.384363 2.463756 5.535860 2.539024 2.545576 4.878143 5.358293 0.000000 3.354457 2.478654 3.821909 1.488605 5.444634 2.456530 4.925622 4.260653 2.524203 2.525150 4.639640 0.000000 3.990760 5.068454 5.129212 7.128517 3.048404 4.452614 6.016904 4.702467 7.422135 8.005402 4.757587 5.818352 0.000000 3.640479 4.195539 5.132532 6.133021 3.666660 3.065502 6.191581 4.807705 6.692746 7.154143 5.032776 4.766423 1.546238 0.000000 3.988188 6.248770 5.586364 7.902798 2.525171 5.451983 6.587698 5.497037 8.185714 8.581558 4.810581 6.526539 1.546728 2.606184 0.000000 4.426531 3.265987 5.215965 5.689882 4.741299 2.526742 6.050771 4.558808 6.238636 6.914788 5.529452 4.528625 2.559729 1.544262 3.964434 0.000000 1.268316 4.743874 2.484391 5.375581 1.386622 4.717635 3.817169 3.271579 5.301454 5.581697 1.541820 4.273453 3.712727 3.858520 3.604183 4.666057 0.000000 3.690473 1.271261 3.990459 2.490009 5.336467 1.384062 4.939405 3.881400 3.289686 3.820922 4.863963 1.535693 4.945226 3.828618 5.948367 3.214995 4.405356 0.000000 2.878885 6.153182 4.863726 7.264088 1.474180 5.377690 6.043951 5.191770 7.507184 7.714321 3.868676 5.904157 2.607212 3.173848 1.551327 4.570097 2.514866 5.690501 0.000000 4.770627 2.848657 5.678151 4.921327 5.717311 1.475041 6.585563 5.185034 5.766376 6.291651 6.204290 3.854854 3.957900 2.595582 5.194350 1.549219 5.348390 2.505762 5.542576 0.000000 5.097395 4.498342 2.212728 4.791886 5.675409 6.328122 1.094431 2.277995 3.520620 4.667635 3.426552 4.966990 6.931506 6.950342 7.575730 6.660522 4.678641 5.106714 7.003544 6.996365 0.000000 4.964821 5.396525 2.250082 6.150780 4.764951 6.927941 1.099734 2.250872 5.085581 6.075947 2.702998 5.939619 6.303648 6.720571 6.726571 6.702883 4.123984 5.936782 6.193621 7.409374 1.849189 0.000000 3.995706 3.856104 2.248094 5.655410 3.611735 5.120423 2.245393 1.100426 5.101829 6.171119 2.704854 5.014835 4.038512 4.458285 4.827636 4.319062 3.246208 4.446479 4.732656 5.248955 3.169131 2.525184 0.000000 4.089646 2.305273 2.199957 4.084227 4.691580 4.142231 2.288225 1.094651 3.528879 4.774161 3.416519 3.728956 4.852283 4.669705 5.864209 4.109779 3.873224 3.130972 5.676807 4.506110 2.637530 3.185201 1.857388 0.000000 4.156570 3.076914 2.529984 2.232661 5.723837 4.577155 2.967030 3.041819 1.096995 2.237593 3.856437 2.653370 6.713140 6.171479 7.424547 5.826741 4.431863 3.245691 6.734716 5.626201 2.583463 4.023983 4.116918 2.716366 0.000000 5.847078 3.600828 4.326962 2.204526 7.518882 5.267295 4.420454 4.508916 1.094344 2.278645 5.706128 3.413814 8.152734 7.436208 9.026905 6.800211 6.244519 3.918290 8.445966 6.281766 3.711951 5.456972 5.579272 3.887822 1.861185 0.000000 5.902406 5.067521 5.417813 2.212188 8.019933 5.745359 6.020371 6.171582 2.280899 1.094691 6.407175 3.415982 9.057217 8.145766 9.641555 7.851046 6.652858 4.679562 8.762261 7.101578 5.479488 6.992410 7.209725 5.745209 3.169712 2.630752 0.000000 4.248147 4.660700 4.073407 2.253374 6.353383 5.116658 4.974537 5.124581 2.243405 1.099131 4.800816 2.677249 7.757684 6.993131 8.145479 6.992197 4.980128 4.114229 7.126415 6.509186 4.705748 5.867139 6.077621 4.952209 2.508964 3.169972 1.852390 0.000000 3.358615 5.544933 2.183541 6.366726 2.508189 6.282536 2.667195 2.734545 5.769757 6.385136 1.120181 5.633414 4.749377 5.346757 4.735591 5.858064 2.190625 5.667437 3.978321 6.750585 3.694120 2.406904 2.518848 3.767756 4.701190 6.499191 7.427422 5.874351 0.000000 2.851049 5.654511 2.104587 5.602249 3.103806 6.226994 3.023589 3.438019 5.030680 5.278390 1.106733 4.985960 5.716623 5.929624 5.591842 6.498258 2.161197 5.505077 4.441026 7.052037 3.708078 3.095271 3.737981 4.267773 4.069943 5.893233 6.255673 4.561994 1.798039 0.000000 2.402477 2.907088 2.969440 2.190348 4.535141 2.984731 4.246352 3.697551 2.678250 2.679520 3.614916 1.115058 5.401695 4.569255 5.930540 4.610420 3.279127 2.138972 5.134990 4.287978 4.428751 5.179168 4.424990 3.444471 2.406395 3.714891 3.716669 2.430458 4.656157 3.900547 0.000000 3.639940 3.342697 4.741515 2.107114 5.849232 2.532992 5.947799 5.270329 3.405007 2.966769 5.354108 1.107270 6.160794 4.958309 6.750956 4.869884 4.753750 2.180771 6.083700 4.006825 6.020736 6.926729 5.947372 4.778263 3.665944 4.269804 3.661590 2.996065 6.382215 5.615229 1.796889 0.000000 5.092735 5.658621 6.033400 7.964073 4.045638 5.080402 6.769450 5.407154 8.262519 8.931878 5.728964 6.693882 1.109147 2.182285 2.171933 2.810105 4.784253 5.661094 3.541252 4.286951 7.676700 7.009062 4.642933 5.490787 7.573539 8.915926 9.970247 8.755013 5.604981 6.723517 6.373696 7.039396 0.000000 3.783208 4.625385 4.299070 6.758812 2.734410 4.532397 5.031783 3.732105 6.842227 7.568182 4.012717 5.572508 1.109636 2.168694 2.178790 2.739212 3.266083 4.713285 2.866022 4.163668 5.971905 5.271181 2.973925 3.985835 6.043001 7.520906 8.640631 7.348700 3.897536 5.049725 5.080530 6.099745 1.773695 0.000000 2.622662 3.879992 4.474549 5.366446 3.158472 2.662434 5.705274 4.448339 5.954702 6.268975 4.342453 3.936382 2.179996 1.106351 2.828999 2.166829 3.071214 3.286193 2.805619 2.773083 6.426696 6.293878 4.289741 4.360547 5.443125 6.794736 7.267430 6.017352 4.842201 5.133013 3.626224 4.084001 3.094754 2.535526 0.000000 4.329961 5.024833 6.159918 6.802372 4.382835 3.477726 7.275920 5.908517 7.525073 7.852555 5.982327 5.394274 2.186001 1.111051 2.870673 2.191134 4.682042 4.509508 3.549722 2.892003 8.022791 7.804455 5.563956 5.740840 7.089270 8.286293 8.796535 7.673758 6.316207 6.810596 5.286083 5.379499 2.525368 3.090718 1.784337 0.000000 4.755757 6.980938 5.977737 8.736312 2.851649 6.422075 6.802158 5.804253 8.877525 9.359975 5.097237 7.417063 2.180823 3.545136 1.110206 4.739434 4.118940 6.819420 2.185387 6.093584 7.847608 6.768857 4.986357 6.297422 8.036099 9.682599 10.438575 8.908829 4.776078 5.874944 6.761814 7.726487 2.457875 2.514675 3.849468 3.852337 0.000000 4.628575 6.882062 6.550473 8.475618 3.445971 5.749155 7.623265 6.497190 8.914916 9.205644 5.785270 7.039187 2.189379 2.872157 1.109068 4.310321 4.461809 6.457007 2.157959 5.409746 8.583903 7.806691 5.872291 6.776571 8.232281 9.778472 10.233525 8.762461 5.786565 6.502671 6.528821 7.108664 2.523053 3.099543 3.188054 2.690846 1.774541 0.000000 4.255036 2.668914 4.425251 5.322837 4.505824 2.794068 5.090887 3.576731 5.625625 6.488428 4.895771 4.307158 2.742159 2.178273 4.192064 1.106524 4.308660 2.977289 4.677553 2.160552 5.689432 5.740921 3.343116 3.103378 5.115117 6.122892 7.455258 6.605513 5.164593 5.914470 4.303974 4.886792 3.076872 2.455008 2.549148 3.100159 4.828449 4.781817 0.000000 5.463247 4.091236 6.141646 6.674335 5.495007 3.456493 6.839672 5.320403 7.202625 7.948307 6.432527 5.579343 2.851796 2.191669 4.309374 1.109396 5.599770 4.194216 5.213136 2.168734 7.462952 7.422348 4.942687 4.866759 6.799112 7.679460 8.861819 8.072757 6.632335 7.444595 5.708073 5.902980 2.650803 3.139831 3.091548 2.519741 4.948336 4.538482 1.780013 0.000000 2.372898 5.772456 4.885472 6.630449 2.069161 4.693742 6.222838 5.335578 7.057439 7.109920 4.060120 5.213204 2.917470 2.908130 2.202859 4.325561 2.535953 5.111018 1.102839 5.025067 7.081956 6.541832 5.070575 5.666433 6.406263 8.039149 8.118178 6.519184 4.449873 4.553279 4.515450 5.237632 3.916185 3.305672 2.273166 3.156179 3.106583 2.490203 4.572074 5.087391 0.000000 3.627242 7.225798 5.647190 8.157128 2.119321 6.395628 6.801796 6.101091 8.380476 8.484946 4.469553 6.810208 3.546371 4.191203 2.185666 5.636124 3.227302 6.720921 1.107961 6.590054 7.776563 6.836584 5.625334 6.672787 7.596416 9.350613 9.511339 7.800350 4.488671 4.851371 5.986987 6.919505 4.345544 3.845010 3.841896 4.408020 2.474512 2.488414 5.776270 6.225911 1.784205 0.000000 5.355166 3.891583 6.637734 5.651071 6.283884 2.095323 7.625512 6.230722 6.651442 7.012725 7.041863 4.543358 4.339749 2.890428 5.439954 2.197082 6.026719 3.373768 5.863700 1.106292 8.056588 8.431741 6.247358 5.594594 6.579651 7.192859 7.764881 7.193424 7.599684 7.850774 5.015735 4.445376 4.564266 4.787415 3.158847 2.747020 6.390467 5.429422 3.087259 2.508378 5.258335 6.835325 0.000000 5.589080 2.683139 6.031352 4.980668 6.535217 2.100878 6.738056 5.351224 5.753297 6.438476 6.759621 4.195299 4.728894 3.530810 6.086926 2.175145 6.099409 2.725644 6.495543 1.105605 7.030683 7.601078 5.475356 4.512522 5.705801 6.082717 7.174251 6.826068 7.272825 7.631554 4.776639 4.468774 4.928194 4.785249 3.775227 3.886186 6.904729 6.363427 2.451505 2.480058 6.045580 7.568454 1.790947 0.000000 3.227465 6.145061 3.772631 7.313328 1.022167 6.180795 4.592666 4.061585 7.112949 7.571317 2.565941 6.212444 3.386282 4.311577 2.848774 5.278867 2.080035 6.038124 2.155014 6.398147 5.648771 4.442840 3.469948 4.879220 6.141382 7.950380 8.650915 6.998111 2.150216 3.219798 5.287582 6.718356 4.225022 2.882242 3.978273 5.071602 2.776929 3.857087 4.917645 5.922678 2.992441 2.544535 7.020970 7.135182 0.000000 3.815057 3.218114 5.381176 3.829588 5.485015 1.020384 6.594927 5.474030 4.994074 5.006365 5.800625 2.555062 4.765544 3.308207 5.531741 3.174321 4.817647 2.073716 5.308058 2.162478 6.922720 7.490323 5.801267 4.926489 5.010609 5.740936 5.760274 5.053841 6.623588 6.373214 3.042302 2.199559 5.460825 4.998150 2.733463 3.487300 6.576946 5.693429 3.614718 4.087478 4.463537 6.234678 2.333908 2.932780 6.374776 0.000000 C14H26N4O2 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 0 0 256.17539999999985 AuxInfo=1/0/N:13,14,15,16,19,20,7,8,9,10,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;;s13;s13;s14;s1s5s11;s2s6s12;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3903720 0.2541667 0.1925987 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= 14878 NPrTT= 74418 LenC2= 13537 LenP2D= 42335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.05D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -916.823220205944 -916.647436744282 0.175783461663 -917.082241002167 -0.434804257886 -917.083713631584 -0.001472629416 -917.184190529597 -0.100476898013 -917.249655420277 -0.065464890680 -917.249864959655 -0.000209539378 -917.250579384846 -0.000714425191 -917.250608862415 -0.000029477570 -917.250647190550 -0.000038328134 -917.250646036445 0.000001154105 -917.250647988229 -0.000001951783 -917.250648077295 -0.000000089066 -917.250648200955 -0.000000123661 -917.250648202526 -0.000000001570 -917.250648202930 -0.000000000404 -917.250648202983 -0.000000000053 -917.250648202985 -0.000000000002 -917.250648203 18 9.127712853220e+02 -5.523134862269e+03 2.000984322410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 2818572288 MDV= 2310239802 LenX= 2310239802 LenY= 2310175857 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229760. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.12D+02 6.61D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 5.98D+01 2.42D+00. 138 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.62D-01 2.72D-02. 138 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 5.48D-05 4.97D-04. 67 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.24D-09 6.38D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.04D-13 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 622 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.218 13.997 176.183 -1.595 -4.523 158.840 312.999 15.765 282.440 -0.105 -26.250 299.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3473.700S 2017-07-21T09:38:23.000+02:00 -18.73675 -18.71154 -14.03628 -14.01077 -14.00762 -13.97671 -10.00621 -9.97880 -9.94300 -9.93799 -9.92625 -9.92465 -9.91674 -9.90627 -9.90290 -9.89891 -9.89468 -9.89211 -9.88499 -9.88437 -0.95010 -0.92419 -0.88142 -0.85121 -0.85036 -0.82630 -0.73101 -0.70500 -0.68818 -0.66504 -0.63875 -0.59993 -0.56303 -0.55397 -0.55059 -0.53488 -0.52714 -0.52242 -0.51459 -0.50136 -0.46434 -0.44778 -0.44111 -0.44074 -0.42751 -0.41623 -0.41185 -0.40952 -0.40443 -0.39270 -0.39138 -0.37864 -0.37308 -0.35438 -0.35180 -0.34254 -0.33807 -0.33420 -0.33021 -0.32343 -0.31400 -0.30511 -0.30326 -0.29810 -0.29334 -0.28435 -0.28165 -0.27801 -0.27405 -0.26498 -0.25620 -0.22338 -0.20782 -0.20070 -0.19106 -0.18223 -0.15826 -0.03275 -0.00581 0.03796 0.05524 0.05978 0.07084 0.07961 0.08290 0.08678 0.09140 0.09721 0.10231 0.10549 0.10825 0.11924 0.12396 0.12693 0.12989 0.13604 0.14223 0.14263 0.14821 0.15216 0.15519 0.16104 0.16817 0.17165 0.17466 0.18128 0.18558 0.18839 0.19316 0.19502 0.20329 0.20413 0.20778 0.21262 0.21970 0.22568 0.22771 0.23138 0.23970 0.24658 0.25137 0.25708 0.25869 0.26928 0.28037 0.28580 0.29146 0.29467 0.29751 0.30325 0.31227 0.31822 0.32465 0.33096 0.33947 0.34412 0.35368 0.35592 0.35843 0.36190 0.36549 0.37187 0.38534 0.38789 0.39231 0.39482 0.39957 0.40138 0.41176 0.42147 0.42932 0.43564 0.44186 0.45491 0.46030 0.46380 0.47886 0.49224 0.50029 0.51159 0.51548 0.52196 0.54059 0.54445 0.55236 0.56787 0.57680 0.58129 0.61624 0.62946 0.63813 0.66235 0.66735 0.67322 0.69869 0.72012 0.75947 0.76659 0.77112 0.79001 0.81387 0.83155 0.84489 0.85340 0.87086 0.87922 0.88343 0.89227 0.90010 0.90688 0.92220 0.92749 0.94474 0.95063 0.95637 0.96603 0.97810 1.00339 1.03286 1.04155 1.04518 1.05077 1.07287 1.08136 1.09728 1.10458 1.11044 1.12930 1.13533 1.14527 1.16318 1.17129 1.17640 1.18816 1.20122 1.21491 1.23956 1.25808 1.29380 1.29989 1.32659 1.35369 1.36824 1.39438 1.41150 1.43272 1.48238 1.50325 1.53448 1.54723 1.76529 1.79446 22.39047 22.43560 22.48461 22.48832 22.50788 22.54747 22.59743 22.60091 22.61192 22.63394 22.64116 22.65360 22.66749 22.68818 31.48007 31.49937 31.50654 31.53809 41.57647 41.60582 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 45 46 O O N N N N 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 -0.280489 -0.300832 -0.109998 -0.101193 -0.373867 -0.371341 -0.423611 -0.421623 -0.411490 -0.427737 -0.508147 -0.554099 -0.343389 -0.395314 -0.407402 -0.372715 0.287578 0.309794 -0.386538 -0.407981 0.245761 0.208299 0.203159 0.317298 0.268337 0.227770 0.229264 0.213894 0.164076 0.259768 0.283420 0.208043 0.196566 0.185879 0.254655 0.183434 0.198376 0.208016 0.236763 0.194379 0.255536 0.219307 0.201806 0.248949 0.287684 0.299956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C C C C C C C -0.280489 -0.300832 -0.109998 -0.101193 -0.086183 -0.071385 0.030449 0.098834 0.084617 0.015421 -0.084303 -0.062636 0.039056 0.042775 -0.001010 0.058427 0.287578 0.309794 0.088305 0.042773 0.00000 2.59195370e+00 -1.20690689e+00 -1.11537101e-01 2.08217901e+02 1.39972741e+01 1.76182672e+02 -1.59492612e+00 -4.52317012e+00 1.58839505e+02 -16.2590 -10.6851 -9.0572 -0.0006 -0.0005 0.0003 6.9427 34.6402 41.5775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7523 34.5833 40.9460 47.5328 61.8603 67.7431 75.3818 83.7836 87.8951 105.8066 118.9286 128.3934 158.2634 163.5438 178.1438 207.0482 246.2601 260.9697 271.2624 296.4947 331.1634 336.7246 349.6819 359.4309 368.8252 406.2047 411.6660 499.3766 503.4981 536.0856 569.3709 585.5808 597.9741 678.1225 696.5803 723.7203 738.4005 743.5834 776.1649 796.1427 798.5170 809.4602 829.3655 831.0897 852.7105 877.3170 893.9450 901.3155 948.9938 966.6361 975.5955 977.0997 992.0173 999.7124 1008.8485 1013.3207 1030.7437 1056.5944 1062.7418 1080.3846 1083.6875 1093.5210 1099.6819 1102.7159 1110.5067 1115.9523 1127.5112 1137.6922 1147.4438 1151.0360 1161.5467 1187.1839 1207.4119 1217.4499 1241.3295 1249.3653 1253.2603 1258.1440 1265.1229 1274.3569 1283.9276 1289.7901 1311.9680 1337.6817 1346.2746 1352.4434 1356.2559 1359.0810 1367.5670 1370.7516 1440.8990 1445.9001 1447.7460 1457.0362 1457.6331 1460.1737 1464.5283 1467.4900 1469.4901 1472.8128 1484.6306 1486.7386 1488.2516 1490.3447 1610.8504 1618.2436 2852.2917 2915.2155 2953.0917 2958.8025 2967.4473 2976.7163 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