Gaussian 09 GINC-KIMIK2033 CBGUSER 000102908 EM64L-G09RevD.01 30-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 236.18399999999986 0 1 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17777.inp" -scrdir="/scratch/" chk=000102908.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102908 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 11 9 17 18 11 35 36 5 6 7 11 8 10 20 9 21 22 13 14 12 23 24 25 26 27 28 29 30 31 32 15 33 16 34 19 37 19 38 39 40 41 42 43 44 45 1.2321 1.4607 1.4631 1.4631 1.3789 1.0145 1.0146 1.5986 1.5802 1.553 1.5656 1.552 1.542 1.0965 1.5391 1.0888 1.0957 1.3652 1.3653 1.5253 1.0936 1.0932 1.0941 1.0954 1.0956 1.0904 1.0955 1.0945 1.0952 1.0939 1.3949 1.0839 1.3948 1.0815 1.3949 1.0862 1.3948 1.0861 1.0961 1.095 1.0966 1.0966 1.095 1.0959 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 17 11 11 35 5 5 5 6 6 7 4 4 4 8 8 10 4 4 4 9 9 21 4 4 13 5 5 5 12 12 23 2 2 2 6 6 25 5 5 5 27 27 28 1 1 3 8 8 8 30 30 31 7 7 15 7 7 16 13 13 19 14 14 19 2 2 2 39 39 40 2 2 2 42 42 43 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 18 18 35 36 36 6 7 11 7 11 11 8 10 20 10 20 20 9 21 22 21 22 22 13 14 14 12 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 3 4 4 30 31 32 31 32 32 15 33 33 16 34 34 19 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 110.5156 110.5246 110.3883 122.7376 120.7512 116.4823 107.4888 109.3266 110.9359 113.5512 104.3207 111.0975 113.932 113.5554 107.6699 109.5044 107.4102 104.0987 115.4019 109.0423 106.6694 109.3767 110.5715 105.2727 117.7745 117.7768 124.4487 113.3261 111.1354 110.5382 107.0027 106.8674 107.6979 109.964 108.4912 109.029 111.6514 111.4928 106.0814 110.6721 114.0531 111.0742 106.0298 107.4341 107.2294 120.9291 123.2882 115.6554 111.1396 109.836 111.8574 107.8911 108.8159 107.1406 117.772 123.9175 118.2939 117.7816 124.8109 117.4025 120.0004 120.0194 119.9793 119.996 120.0383 119.9654 111.4499 114.5274 108.8826 108.9634 106.0595 106.5038 108.9055 114.4459 111.4165 106.5359 106.0963 108.9983 120.0013 119.9948 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 35 35 36 36 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 13 13 5 5 5 23 23 23 24 24 24 7 7 33 33 7 7 34 34 13 13 37 37 14 14 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 6 25 26 6 25 26 39 40 41 39 40 41 42 43 44 42 43 44 1 4 1 4 8 10 20 8 10 20 8 10 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 1 3 1 3 1 3 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 26 15 33 15 33 16 34 16 34 30 31 32 30 31 32 30 31 32 19 37 19 37 19 38 19 38 16 45 16 45 15 45 15 45 62.0413 -60.3297 -175.4365 -60.457 177.1721 62.0653 49.6572 -74.6105 166.3057 172.2352 47.9675 -71.1164 -166.3791 74.5324 -49.6912 71.0482 -48.0403 -172.2639 -179.8409 -3.8129 2.1832 178.2112 61.4543 -172.2486 -57.5545 -62.2189 64.0782 178.7723 174.9208 -58.7821 55.912 62.7578 -60.7776 -173.9959 -176.1873 60.2773 -52.9411 -55.0878 -178.6232 68.1585 -92.7687 87.2567 147.2134 -32.7612 29.9953 -149.9793 -2.2459 -178.1698 113.2055 -62.7183 -124.0766 59.9995 -178.1563 61.306 -58.2236 53.4515 -67.0863 173.3841 -58.9999 -179.5377 60.9327 161.5259 42.0792 -79.227 -69.8736 170.6798 49.3735 44.7242 -74.7225 163.9713 179.649 -59.8701 58.5944 -56.992 63.489 -178.0466 58.4909 178.9719 -62.5637 -179.9885 1.5243 -0.0157 -178.503 179.9961 -0.8415 0.0233 179.1858 52.5397 171.8561 -69.3096 175.3917 -65.2919 53.5423 -69.4642 49.8522 168.6865 -0.0034 -179.6505 178.5709 -1.0762 -0.0118 179.7733 -179.2372 0.5479 0.0137 -179.8676 179.6609 -0.2204 -0.0059 179.8754 -179.7911 0.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12847 LenP2D= 41358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00210 0.00258 0.00336 0.00348 0.00512 0.00589 0.00782 0.00911 0.00970 0.01043 0.01348 0.01851 0.01873 0.02001 0.02142 0.02157 0.02158 0.02160 0.02229 0.02346 0.02474 0.02555 0.03290 0.03417 0.03551 0.03645 0.04147 0.04711 0.04752 0.04856 0.04948 0.05374 0.05425 0.05466 0.05558 0.05590 0.06584 0.06911 0.06930 0.06967 0.07475 0.07552 0.07699 0.08546 0.08965 0.09795 0.11890 0.12492 0.13129 0.15016 0.15124 0.15610 0.15634 0.15933 0.15969 0.15996 0.15999 0.16000 0.16001 0.16002 0.16006 0.16010 0.16024 0.16027 0.16052 0.16150 0.16226 0.16587 0.16749 0.17911 0.18572 0.18815 0.19142 0.21641 0.21943 0.22004 0.22907 0.23403 0.24198 0.25068 0.25289 0.26070 0.26367 0.27072 0.27558 0.28173 0.29120 0.29671 0.30385 0.31764 0.32062 0.33616 0.33945 0.34055 0.34104 0.34123 0.34132 0.34167 0.34191 0.34210 0.34240 0.34280 0.34314 0.34398 0.34467 0.34485 0.34613 0.34791 0.34997 0.35179 0.35263 0.35263 0.35365 0.35593 0.35991 0.36308 0.36772 0.40084 0.42552 0.43434 0.45224 0.45236 0.45912 0.46497 0.49194 0.49796 0.51388 0.87739 RFO step: Lambda=-2.27785572D-08. 1 2 0.00077535 0.00000033 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.39663 2.79728 2.77947 2.77989 2.61695 1.92591 1.92726 3.00224 2.98109 2.92822 2.96039 2.93636 2.92458 2.09393 2.94928 2.08588 2.09313 2.69357 2.68508 2.92143 2.09520 2.09262 2.09233 2.08816 2.08625 2.08442 2.08882 2.09157 2.08978 2.08651 2.66617 2.06971 2.67186 2.06701 2.67186 2.07112 2.66822 2.07126 2.08940 2.11684 2.09056 2.09043 2.11729 2.08794 2.07044 2.01114 2.00807 1.98364 2.12517 2.06291 2.09024 1.93365 1.93949 1.89113 1.94069 1.81375 1.94092 1.96098 1.97794 1.83166 1.93518 1.89412 1.85603 2.01848 1.90768 1.88596 1.88306 1.90264 1.85984 2.10151 2.13595 2.04475 1.98495 1.90890 1.91815 1.90841 1.88043 1.85865 2.00671 1.87414 1.88225 1.91037 1.92247 1.86194 1.91952 1.93954 1.95182 1.86464 1.88075 1.90459 2.10663 2.14922 2.02337 1.93798 1.93117 1.95512 1.88077 1.88073 1.87502 2.12221 2.08624 2.07473 2.12035 2.09874 2.06409 2.10012 2.08679 2.09627 2.10223 2.08559 2.09537 1.91146 1.99940 1.91099 1.88296 1.88270 1.87267 1.91055 2.00016 1.91004 1.87299 1.88446 1.88211 2.07671 2.10322 2.10325 1.12220 -1.00816 -3.00882 -1.23788 2.91493 0.91427 0.84036 -1.27755 2.90142 -3.07188 1.09339 -1.01083 -2.90819 1.27017 -0.84610 1.00266 -1.10217 3.06475 3.04385 -0.19039 0.00843 3.05737 0.99032 -3.08231 -1.06451 -1.17635 1.03420 3.05200 2.96945 -1.10319 0.91462 0.95667 -1.17188 3.09396 3.12266 0.99411 -1.02323 -1.07096 3.08368 1.06634 -1.39626 1.69643 2.72425 -0.46625 0.71205 -2.47845 -0.39567 2.84106 1.66159 -1.38486 -2.53219 0.70455 -3.01735 1.12686 -0.90772 1.03250 -1.10648 -3.14106 -0.99993 -3.13891 1.10970 2.95496 0.89387 -1.23927 -1.10413 3.11796 0.98482 0.95166 -1.10943 3.04061 2.96776 -1.20475 0.83718 -1.17379 0.93688 2.97881 0.83934 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0.00002 -0.00007 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00004 0.00003 -0.00003 -0.00004 0.00017 -0.00008 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00020 0.00043 0.00043 -0.00032 -0.00008 -0.00009 0.00028 0.00029 0.00032 0.00081 0.00082 0.00085 -0.00003 -0.00011 -0.00010 -0.00048 -0.00056 -0.00054 0.00001 -0.00013 0.00010 -0.00004 0.00006 0.00005 0.00005 -0.00015 -0.00016 -0.00017 -0.00004 -0.00005 -0.00005 -0.00040 -0.00026 -0.00035 -0.00027 -0.00014 -0.00023 -0.00036 -0.00022 -0.00031 -0.00018 -0.00024 -0.00039 -0.00045 -0.00028 -0.00034 -0.00020 -0.00006 -0.00015 -0.00001 -0.00010 0.00004 0.00011 0.00003 0.00010 0.00019 0.00012 0.00018 0.00005 -0.00003 0.00004 -0.00016 -0.00010 -0.00010 -0.00024 -0.00018 -0.00017 -0.00009 -0.00003 -0.00003 0.00106 0.00084 0.00077 0.00101 0.00079 0.00072 0.00103 0.00082 0.00074 -0.00005 0.00002 0.00000 0.00007 0.00002 0.00000 -0.00004 -0.00006 -0.00067 -0.00067 -0.00069 -0.00063 -0.00063 -0.00065 -0.00067 -0.00067 -0.00069 0.00003 0.00008 -0.00004 0.00000 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00008 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00009 -0.00013 -0.00009 0.00000 0.00002 0.00000 0.00005 0.00000 0.00002 -0.00004 0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00020 0.00021 -0.00003 0.00002 -0.00001 0.00009 -0.00003 0.00001 0.00013 -0.00009 -0.00013 -0.00006 -0.00007 -0.00005 0.00007 0.00004 0.00008 -0.00002 0.00000 0.00002 -0.00010 0.00003 0.00007 -0.00006 0.00009 -0.00003 0.00013 -0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00004 -0.00014 0.00019 -0.00015 0.00007 -0.00003 0.00006 -0.00002 0.00006 -0.00007 0.00000 -0.00003 0.00003 0.00006 -0.00010 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00007 -0.00001 -0.00006 0.00001 -0.00003 -0.00004 0.00016 -0.00009 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00053 0.00079 0.00080 0.00000 0.00026 0.00027 0.00043 0.00045 0.00045 0.00095 0.00097 0.00097 -0.00017 -0.00023 -0.00024 -0.00058 -0.00065 -0.00066 0.00004 -0.00012 0.00014 -0.00003 0.00016 0.00015 0.00018 -0.00006 -0.00007 -0.00004 0.00011 0.00010 0.00013 -0.00029 -0.00015 -0.00025 -0.00016 -0.00003 -0.00012 -0.00030 -0.00016 -0.00026 -0.00003 -0.00004 -0.00022 -0.00024 -0.00011 -0.00013 -0.00026 -0.00009 -0.00019 -0.00002 -0.00015 0.00002 -0.00002 -0.00009 -0.00004 0.00006 0.00000 0.00005 -0.00010 -0.00016 -0.00012 -0.00013 -0.00007 -0.00006 -0.00021 -0.00015 -0.00014 -0.00008 -0.00002 -0.00001 0.00094 0.00068 0.00061 0.00086 0.00060 0.00052 0.00091 0.00065 0.00057 -0.00001 0.00008 0.00000 0.00010 -0.00002 -0.00002 -0.00004 -0.00004 -0.00074 -0.00074 -0.00076 -0.00069 -0.00069 -0.00072 -0.00072 -0.00072 -0.00075 0.00004 0.00008 -0.00005 -0.00001 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00008 -0.00006 0.00000 -0.00002 0.00003 0.00001 2.39661 2.79719 2.77934 2.77980 2.61696 1.92592 1.92726 3.00229 2.98108 2.92824 2.96035 2.93637 2.92464 2.09391 2.94926 2.08586 2.09313 2.69355 2.68512 2.92152 2.09522 2.09262 2.09231 2.08815 2.08623 2.08439 2.08884 2.09157 2.08978 2.08650 2.66620 2.06972 2.67184 2.06699 2.67184 2.07111 2.66822 2.07126 2.08942 2.11686 2.09056 2.09043 2.11725 2.08795 2.07044 2.01112 2.00827 1.98385 2.12514 2.06293 2.09024 1.93374 1.93947 1.89114 1.94082 1.81366 1.94079 1.96092 1.97787 1.83160 1.93525 1.89416 1.85611 2.01846 1.90768 1.88598 1.88297 1.90267 1.85992 2.10145 2.13604 2.04471 1.98508 1.90886 1.91810 1.90841 1.88038 1.85865 2.00676 1.87400 1.88244 1.91022 1.92253 1.86192 1.91958 1.93952 1.95188 1.86458 1.88075 1.90456 2.10666 2.14928 2.02327 1.93803 1.93117 1.95512 1.88076 1.88073 1.87500 2.12224 2.08623 2.07471 2.12036 2.09873 2.06409 2.10011 2.08680 2.09628 2.10224 2.08561 2.09533 1.91147 1.99947 1.91099 1.88290 1.88272 1.87263 1.91051 2.00032 1.90995 1.87298 1.88446 1.88209 2.07671 2.10324 2.10324 1.12273 -1.00737 -3.00803 -1.23788 2.91520 0.91454 0.84079 -1.27710 2.90187 -3.07093 1.09436 -1.00985 -2.90835 1.26994 -0.84634 1.00208 -1.10282 3.06409 3.04389 -0.19051 0.00857 3.05734 0.99049 -3.08216 -1.06433 -1.17641 1.03413 3.05196 2.96956 -1.10309 0.91475 0.95637 -1.17203 3.09372 3.12250 0.99409 -1.02335 -1.07126 3.08352 1.06608 -1.39629 1.69639 2.72403 -0.46648 0.71193 -2.47858 -0.39593 2.84098 1.66140 -1.38488 -2.53234 0.70457 -3.01737 1.12677 -0.90776 1.03256 -1.10648 -3.14101 -1.00003 -3.13907 1.10958 2.95483 0.89380 -1.23933 -1.10434 3.11781 0.98469 0.95158 -1.10945 3.04061 2.96871 -1.20407 0.83779 -1.17293 0.93748 2.97933 0.84025 2.95066 -1.29067 3.09701 -0.04876 0.00185 3.13926 -3.09657 0.04660 -0.00239 3.14078 0.94219 3.02990 -1.16155 3.08148 -1.11399 0.97774 -1.18843 0.89929 2.99102 -0.00022 -3.14097 -3.13766 0.00477 0.00132 -3.14025 3.14136 -0.00020 -0.00094 3.13994 3.13981 -0.00249 0.00040 -3.14048 -3.14122 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004396 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.914699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 11 9 17 18 11 35 36 5 6 7 11 8 10 20 9 21 22 13 14 12 23 24 25 26 27 28 29 30 31 32 15 33 16 34 19 37 19 38 39 40 41 42 43 44 45 1.2682 1.4803 1.4708 1.4711 1.3848 1.0191 1.0199 1.5887 1.5775 1.5495 1.5666 1.5539 1.5476 1.1081 1.5607 1.1038 1.1076 1.4254 1.4209 1.546 1.1087 1.1074 1.1072 1.105 1.104 1.103 1.1054 1.1068 1.1059 1.1041 1.4109 1.0952 1.4139 1.0938 1.4139 1.096 1.412 1.0961 1.1057 1.1202 1.1063 1.1062 1.1204 1.1049 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 17 11 11 35 5 5 5 6 6 7 4 4 4 8 8 10 4 4 4 9 9 21 4 4 13 5 5 5 12 12 23 2 2 2 6 6 25 5 5 5 27 27 28 1 1 3 8 8 8 30 30 31 7 7 15 7 7 16 13 13 19 14 14 19 2 2 2 39 39 40 2 2 2 42 42 43 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 18 18 35 36 36 6 7 11 7 11 11 8 10 20 10 20 20 9 21 22 21 22 22 13 14 14 12 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 3 4 4 30 31 32 31 32 32 15 33 33 16 34 34 19 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 115.2299 115.0539 113.654 121.7632 118.1958 119.7621 110.7898 111.1248 108.3536 111.1931 103.9204 111.2067 112.356 113.3275 104.9462 110.8776 108.525 106.3424 115.6503 109.3019 108.0578 107.8915 109.0131 106.5612 120.4075 122.3811 117.1553 113.7292 109.3718 109.9019 109.344 107.741 106.4926 114.9763 107.38 107.8447 109.4562 110.1492 106.6814 109.9804 111.1273 111.831 106.8361 107.7593 109.1249 120.7009 123.1412 115.9306 111.0383 110.6481 112.0204 107.7604 107.7578 107.4308 121.5937 119.5325 118.8733 121.487 120.249 118.2639 120.3278 119.5645 120.1076 120.449 119.4953 120.0556 109.5187 114.5574 109.4919 107.8857 107.871 107.2958 109.4666 114.6009 109.4375 107.3146 107.9715 107.8369 118.9869 120.5057 120.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 35 35 36 36 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 13 13 5 5 5 23 23 23 24 24 24 7 7 33 33 7 7 34 34 13 13 37 37 14 14 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 6 25 26 6 25 26 39 40 41 39 40 41 42 43 44 42 43 44 1 4 1 4 8 10 20 8 10 20 8 10 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 1 3 1 3 1 3 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 26 15 33 15 33 16 34 16 34 30 31 32 30 31 32 30 31 32 19 37 19 37 19 38 19 38 16 45 16 45 15 45 15 64.2975 -57.7636 -172.3929 -70.9255 167.0134 52.3841 48.1492 -73.1983 166.2389 -176.0058 62.6467 -57.9161 -166.6268 72.7753 -48.4779 57.4481 -63.1498 175.597 174.3997 -10.9086 0.4829 175.1746 56.7414 -176.6036 -60.9918 -67.3999 59.2551 174.8669 170.1369 -63.2081 52.4037 54.813 -67.1438 177.2711 178.9153 56.9585 -58.6266 -61.3613 176.682 61.0969 -79.9998 97.1982 156.0881 -26.714 40.7973 -142.0047 -22.6705 162.781 95.202 -79.3465 -145.0838 40.3677 -172.8814 64.5642 -52.0084 59.1578 -63.3965 -179.9692 -57.2919 -179.8462 63.5811 169.3069 51.215 -71.005 -63.2619 178.6462 56.4262 54.5262 -63.5658 174.2143 170.0402 -69.0272 47.9669 -67.2532 53.6794 170.6735 48.0906 169.0232 -73.9827 177.4466 -2.7983 0.106 179.8611 -177.4188 2.6712 -0.1347 179.9553 54.0258 173.6428 -66.5084 176.5954 -63.7876 56.0612 -68.0505 51.5666 171.4154 -0.0149 -179.9691 -179.7716 0.2743 0.073 -179.9239 179.9847 -0.0122 -0.0512 179.9069 179.9027 -0.1392 0.0228 -179.9353 -179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834682 0.000000 2.272872 4.509351 0.000000 2.467069 3.900863 2.494374 0.000000 2.851284 4.426864 3.867500 1.598550 0.000000 3.402712 2.457186 2.943587 1.580165 2.563297 0.000000 3.560425 5.076250 3.041448 1.552962 2.571036 2.621000 0.000000 4.392725 4.744812 5.124141 2.641394 1.552020 3.089775 3.121070 0.000000 3.439446 1.460729 3.472395 2.636714 3.117616 1.539099 4.011739 3.761505 0.000000 2.961630 5.879583 4.413036 2.627411 1.541996 3.965528 3.127390 2.526778 4.494354 0.000000 1.232076 4.281883 1.378942 1.565581 2.606707 2.484308 2.571584 4.006646 2.953713 3.112849 0.000000 5.270912 5.745753 6.415679 4.006562 2.571016 4.469197 4.530152 1.525322 4.815588 2.963637 5.174624 0.000000 3.640923 6.219966 3.154894 2.500283 3.361416 3.801931 1.365211 4.126088 5.061153 3.318299 2.848460 5.356067 0.000000 4.816739 5.215004 4.090358 2.500418 3.308994 2.927542 1.365337 3.229340 4.445930 4.076072 3.771750 4.661249 2.415931 0.000000 5.006265 7.351959 4.308075 3.782112 4.563853 4.926311 2.363105 5.039352 6.301809 4.414022 4.211729 6.212138 1.394914 2.789607 0.000000 5.916668 6.523713 5.033654 3.782164 4.525278 4.287660 2.363210 4.335654 5.819199 5.008579 4.883744 5.623932 2.789798 1.394772 2.415985 0.000000 5.788194 1.463054 5.526718 4.356295 4.635881 2.890754 5.325363 4.457227 2.402545 6.168009 5.162285 5.350483 6.616539 5.131312 7.621793 6.375147 0.000000 5.279313 1.463074 4.309243 4.339468 5.280148 2.874262 5.259489 5.692706 2.402692 6.685069 4.534299 6.882314 6.312143 5.330840 7.325336 6.498855 2.402616 0.000000 5.994813 7.482428 5.123677 4.281453 5.041586 5.121832 2.728491 5.126483 6.620917 5.149766 5.060361 6.329288 2.416044 2.415820 1.394887 1.394833 7.518210 7.406549 0.000000 2.708694 4.016631 4.073865 2.195830 1.096476 2.731921 3.504279 2.151601 2.690826 2.098505 2.778707 2.778047 4.278481 4.251039 5.558066 5.536858 4.353600 5.054381 6.088270 0.000000 4.333198 2.675657 3.951893 2.192059 2.772689 1.088815 2.857583 2.700414 2.160167 4.254201 3.446270 4.076247 4.192975 2.684680 5.146451 4.013967 2.509627 3.210354 5.074566 3.060648 0.000000 3.820289 2.708388 2.635990 2.165843 3.499956 1.095733 2.766328 4.042748 2.180506 4.769799 2.724770 5.486662 3.829134 2.961680 4.817491 4.161445 3.269413 2.520984 4.953399 3.751993 1.736282 0.000000 4.907955 5.437839 5.358782 2.911562 2.197449 3.512495 2.803849 1.093619 4.505336 2.838332 4.369424 2.120893 3.735877 2.639739 4.392209 3.507423 5.079680 6.201459 4.296893 3.072869 3.025772 4.276829 0.000000 4.801013 3.995859 5.266150 2.878298 2.189605 2.722104 3.490156 1.093209 3.285398 3.481565 4.291443 2.118818 4.697456 3.345830 5.608334 4.536591 3.484945 4.985778 5.541652 2.495180 2.059110 3.671818 1.765786 0.000000 3.543886 2.084361 4.183126 2.912380 2.788099 2.192830 4.369317 3.326963 1.094108 4.121022 3.347516 4.096818 5.408730 4.829514 6.683580 6.224057 2.632734 3.343621 7.029369 2.078522 2.542671 3.096970 4.254314 2.895172 0.000000 2.894845 2.092131 2.966318 2.900931 3.524411 2.191826 4.322952 4.499123 1.095393 4.667048 2.600009 5.516120 5.146037 5.001371 6.449399 6.334522 3.348233 2.655791 6.958229 3.011828 3.079629 2.556441 5.234790 4.207469 1.749548 0.000000 3.588313 6.341813 5.330916 3.555226 2.184202 4.713953 4.182296 2.854196 4.992900 1.095556 3.979371 2.707190 4.400631 5.030007 5.441710 5.962062 6.565831 7.311002 6.140141 2.335452 4.930428 5.621277 3.329116 3.805401 4.399865 5.177335 0.000000 2.304531 6.144178 3.946833 2.804433 2.222029 4.247337 3.329706 3.504262 4.695611 1.090420 2.712568 4.023402 3.187997 4.511877 4.352630 5.397997 6.661566 6.822789 5.332185 2.577355 4.768353 4.911693 3.797849 4.366196 4.448898 4.616133 1.746143 0.000000 3.784101 6.572781 4.881396 3.043303 2.189256 4.447678 2.985470 2.694513 5.245796 1.095541 3.725176 3.133016 2.995374 3.778256 3.814089 4.455269 6.728029 7.287102 4.470455 3.019764 4.587327 5.152412 2.571265 3.742582 4.960291 5.505362 1.766252 1.759802 0.000000 5.148874 5.514126 6.529036 4.281816 2.779874 4.614043 5.115475 2.174586 4.602131 3.211531 5.240335 1.094539 5.944204 5.397175 6.946854 6.484797 5.215591 6.781600 7.184487 2.540572 4.349210 5.694778 3.046520 2.528382 3.705276 5.230506 2.727075 4.146664 3.688763 0.000000 6.282990 6.137440 7.257046 4.791457 3.508097 5.039007 5.176797 2.158633 5.415991 4.005575 6.085443 1.095170 6.090683 5.035615 6.814331 5.890168 5.486671 7.278307 6.725508 3.732404 4.434997 6.015115 2.483601 2.380848 4.716667 6.239554 3.772026 5.081143 4.030240 1.770288 0.000000 5.439108 6.666205 6.729180 4.398653 2.920161 5.166143 4.728123 2.183054 5.610657 2.723192 5.450045 1.093931 5.305041 4.973859 6.060794 5.772971 6.371889 7.747995 6.270853 3.266787 4.876454 6.140477 2.436365 3.044660 4.923845 6.194956 2.299607 3.770385 2.666487 1.779624 1.761321 0.000000 3.031077 6.468584 2.898436 2.735322 3.471757 4.171073 2.165609 4.542755 5.193471 3.124665 2.527133 5.640193 1.083853 3.409049 2.133956 3.873120 7.045529 6.603389 3.386280 4.229594 4.754980 4.256996 4.340305 5.197797 5.487368 5.075227 4.158302 2.648335 2.982284 6.086530 6.503518 5.506001 0.000000 5.208407 4.622903 4.537444 2.749815 3.399140 2.633017 2.172506 2.990939 4.076309 4.465477 4.173937 4.417725 3.412495 1.081524 3.870280 2.122169 4.300636 4.817209 3.377602 4.199003 2.024434 2.758475 2.531990 2.768234 4.432409 4.822326 5.301242 5.040853 4.302028 5.112735 4.630130 4.938977 4.330113 0.000000 3.194838 4.474050 1.014522 2.665473 4.220973 2.841849 2.854402 5.256381 3.652960 4.919680 2.108041 6.667288 3.094871 3.643209 4.049755 4.482856 5.367746 4.038629 4.654027 4.567144 3.722398 2.203603 5.353664 5.287145 4.503274 3.354160 5.905052 4.601767 5.240799 6.893267 7.404601 7.036963 3.149919 4.068623 0.000000 2.537981 5.102269 1.014586 3.441666 4.690594 3.857036 3.992547 6.035654 4.133601 5.079751 2.088437 7.256016 3.899118 5.072969 4.976684 5.941374 6.259849 4.808870 5.900536 4.776688 4.900290 3.516866 6.312170 6.200241 4.829499 3.408766 5.932204 4.446689 5.598882 7.290046 8.142514 7.528670 3.441153 5.545848 1.725291 0.000000 5.477539 8.290865 4.848399 4.653094 5.373124 5.882270 3.353104 5.950476 7.190398 4.978618 4.829822 7.023300 2.154412 3.875750 1.086153 3.400116 8.641793 8.230111 2.153962 6.330894 6.181158 5.749829 5.317313 6.597949 7.562633 7.230465 5.955436 4.752688 4.339870 7.738075 7.668553 6.750256 2.452152 4.956332 4.675278 5.350980 0.000000 6.905752 6.949451 5.962704 4.653279 5.315506 4.912615 3.353296 4.866850 6.426239 5.895854 5.847706 6.079654 3.875915 2.154459 3.400005 1.086122 6.606517 6.885082 2.153739 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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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85923 0.96848 0.84559 1.02960 1.24542 1.13543 0.36184 0.37872 0.26025 1.15940 0.83083 0.83965 0.71297 1.14823 0.91117 0.96002 0.35528 0.00650 0.08101 1.15911 0.83123 0.82360 0.73126 1.18311 0.96638 1.00103 0.53366 0.17210 0.21756 1.17437 0.81370 0.71119 0.65884 0.85709 0.86872 0.84352 -0.05544 0.02507 -0.01575 1.17435 0.81399 0.72249 0.59308 0.91084 0.82459 0.86936 0.09173 0.02944 -0.00140 1.17424 0.81406 0.71809 0.67886 0.85792 0.91441 0.90551 0.05438 0.19857 0.19652 1.17431 0.81375 0.75202 0.36702 0.90368 0.78605 0.93957 -0.10768 0.19689 -0.22590 1.17425 0.81417 0.72361 0.62076 0.92845 0.86848 0.88101 0.21219 0.04442 0.14620 1.17428 0.81408 0.72865 0.66087 0.81906 0.93818 0.89627 0.07036 0.25666 0.15557 1.17419 0.81426 0.72121 0.73069 0.89117 0.92008 0.92040 0.18346 0.23631 0.22707 1.17455 0.81385 0.78779 0.28278 0.72519 0.84575 0.90984 0.18889 0.05907 0.12573 1.17421 0.81431 0.72385 0.69335 0.92681 0.87416 0.92350 0.24778 0.13652 0.22150 1.17429 0.81394 0.75151 0.52954 0.92188 0.78399 0.95614 0.01760 0.20606 0.22596 1.17428 0.81394 0.75030 0.52076 0.93405 0.78775 0.94386 0.09145 0.23232 0.12901 1.17437 0.81405 0.75383 0.53097 0.92883 0.76701 0.93092 0.13386 0.23561 0.00677 1.17437 0.81405 0.75291 0.53489 0.91517 0.76709 0.94526 -0.00854 0.22926 0.16830 1.17424 0.81429 0.73470 0.68479 0.94700 0.92191 0.83391 0.23249 0.20183 0.11987 1.17424 0.81428 0.73468 0.68564 0.94659 0.80735 0.94913 0.23387 0.09018 0.23286 1.17437 0.81412 0.75455 0.52121 0.92718 0.77799 0.92412 0.12672 0.23418 -0.00408 0.52149 0.26008 0.52561 0.24366 0.52253 0.25413 0.52096 0.24144 0.52429 0.27501 0.52173 0.23617 0.52112 0.21042 0.51701 0.25478 0.51387 0.21578 0.51666 0.27364 0.51565 0.27160 0.51579 0.27117 0.51684 0.24791 0.52105 0.21100 0.52340 0.23181 0.49505 0.18424 0.49173 0.18253 0.52138 0.24527 0.52183 0.24642 0.51645 0.24987 0.52028 0.28953 0.51708 0.24701 0.51723 0.24827 0.52029 0.28667 0.51651 0.24889 0.52054 0.24554 1.2719 -2.7505 2.8801 4.1807 -120.6757 -110.0336 -119.9595 -0.6922 -4.5140 6.2045 -3.7860 6.8560 -3.0699 -0.6922 -4.5140 6.2045 100.0667 -37.4230 25.0050 -5.3536 -19.2021 8.2524 19.0650 -28.5641 -24.1058 -3.2905 -3800.0554 -1915.1640 -1515.8012 -100.0882 5.2104 -0.8775 44.5866 50.2533 51.4148 -924.8565 -803.1893 -524.2525 -20.2840 21.8308 -16.5088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541569 0.000000 2.306423 4.822033 0.000000 2.496990 3.976229 2.503840 0.000000 2.839882 4.549090 3.814979 1.588717 0.000000 3.276237 2.564735 3.114709 1.577523 2.606095 0.000000 3.699378 5.140604 2.892029 1.549546 2.588353 2.580129 0.000000 4.341097 4.807620 5.093943 2.610830 1.553856 3.069426 3.171060 0.000000 3.259325 1.480258 3.844132 2.656283 3.116512 1.560689 4.005707 3.611666 0.000000 3.167767 6.017182 4.245225 2.620382 1.547622 4.000597 3.102622 2.554134 4.550324 0.000000 1.268243 4.290374 1.384832 1.566570 2.558425 2.476243 2.571271 3.953652 3.026158 3.096389 0.000000 5.223112 5.760956 6.394219 4.002306 2.595726 4.454618 4.625460 1.545954 4.628402 3.071612 5.136101 0.000000 3.999032 6.399896 3.062114 2.582368 3.340743 3.879860 1.425376 4.119785 5.194810 3.180407 2.996384 5.382678 0.000000 4.982885 5.359111 3.984700 2.603512 3.520482 2.957890 1.420886 3.515222 4.496274 4.217105 3.822722 4.990934 2.428851 0.000000 5.387296 7.563168 4.209439 3.890328 4.590110 5.027032 2.475763 5.098603 6.449766 4.311638 4.367851 6.307531 1.410878 2.813717 0.000000 6.156255 6.705068 4.923701 3.905632 4.724361 4.354784 2.473172 4.624106 5.902162 5.127338 4.973764 5.977496 2.810610 1.413885 2.434669 0.000000 5.736426 1.470834 5.880038 4.640563 5.092692 3.129036 5.572510 4.897665 2.492107 6.635806 5.336988 5.781812 6.951709 5.438306 7.974469 6.694698 0.000000 4.854566 1.471056 4.642900 4.550268 5.474186 3.189813 5.555475 5.947091 2.489864 6.844412 4.522847 7.045548 6.703117 5.774922 7.804428 7.022914 2.462428 0.000000 6.335300 7.704549 5.026737 4.420202 5.174422 5.229077 2.871568 5.320983 6.758495 5.176906 5.204677 6.579745 2.450351 2.452771 1.413889 1.411959 7.872839 7.953602 0.000000 2.485264 4.126869 4.018436 2.158674 1.108060 2.777822 3.498149 2.176313 2.689500 2.141956 2.649720 2.809046 4.254424 4.449090 5.577881 5.729914 4.836075 5.121043 6.215397 0.000000 4.267333 2.861578 4.079479 2.204107 2.893221 1.103798 2.791787 2.763175 2.170850 4.337714 3.455299 4.153053 4.208667 2.677554 5.176728 4.029922 2.871251 3.678097 5.115149 3.232238 0.000000 3.636194 2.739520 2.785240 2.190594 3.551584 1.107638 2.787058 4.093033 2.188370 4.798381 2.674473 5.529990 3.984272 3.021515 5.011793 4.285566 3.356225 2.827822 5.144978 3.759061 1.772630 0.000000 4.941309 5.511491 5.297962 2.883217 2.187842 3.480293 2.855823 1.108731 4.373980 2.819014 4.339844 2.180545 3.701364 2.927202 4.429809 3.806091 5.485798 6.538237 4.483533 3.092786 3.023648 4.344674 0.000000 4.630411 4.008243 5.239720 2.790399 2.193675 2.627880 3.472106 1.107367 3.039637 3.514031 4.180378 2.158596 4.669087 3.553304 5.644970 4.762822 3.890264 5.224633 5.694071 2.534960 2.067819 3.654367 1.775571 0.000000 3.604910 2.096717 4.623006 2.978898 2.849245 2.193815 4.363437 3.075214 1.107212 4.294220 3.567015 3.805598 5.545288 4.842423 6.806448 6.247740 2.707489 3.400120 7.115572 2.257016 2.457788 3.094954 4.007549 2.482312 0.000000 2.509965 2.101115 3.416470 2.830079 3.303700 2.201114 4.287698 4.182652 1.105007 4.511684 2.601622 5.115643 5.264252 5.048332 6.601232 6.431818 3.410730 2.670896 7.111474 2.684472 3.087142 2.621700 4.983983 3.842593 1.774642 0.000000 3.816655 6.531922 5.234797 3.564007 2.186678 4.780562 4.151809 2.823538 5.086176 1.103994 4.007513 2.739238 4.246355 5.164065 5.292518 6.056719 7.104313 7.491084 6.121650 2.434990 5.041876 5.679911 3.228129 3.827685 4.615409 5.039265 0.000000 2.562009 6.221874 3.743424 2.816643 2.200546 4.274537 3.359185 3.521065 4.748475 1.103028 2.695502 4.090613 3.161430 4.670686 4.362556 5.558174 7.044873 6.870758 5.441808 2.511797 4.843619 4.918059 3.818660 4.366267 4.661514 4.461732 1.772251 0.000000 3.998412 6.678789 4.585413 2.983832 2.211161 4.421627 2.887668 2.797374 5.253529 1.105353 3.657149 3.389092 2.703457 3.847604 3.568189 4.500119 7.166328 7.463871 4.393230 3.083720 4.602269 5.127098 2.611139 3.818480 5.059098 5.334327 1.784668 1.799275 0.000000 5.025814 5.484160 6.515078 4.269971 2.821675 4.590660 5.195170 2.200802 4.391892 3.375935 5.177974 1.106810 5.981535 5.703709 7.047640 6.814729 5.621715 6.817871 7.426732 2.582207 4.441920 5.696587 3.107693 2.562562 3.433089 4.763705 2.892075 4.227635 3.981603 0.000000 6.229645 6.153880 7.262252 4.793821 3.546843 5.025015 5.279870 2.195138 5.207609 4.105800 6.057249 1.105866 6.121691 5.375661 6.916623 6.265822 5.910761 7.498677 6.989496 3.790573 4.502998 6.076011 2.552159 2.448362 4.344802 5.847396 3.791748 5.155605 4.269930 1.787370 0.000000 5.471480 6.700218 6.684398 4.421551 2.931520 5.177854 4.868125 2.211126 5.464231 2.815360 5.438814 1.104135 5.348781 5.346546 6.179918 6.179366 6.817985 7.921115 6.565354 3.262532 4.968331 6.214712 2.522353 3.094026 4.708831 5.820964 2.241005 3.841459 2.973061 1.785943 1.781454 0.000000 3.443883 6.628092 2.815515 2.776696 3.350082 4.238189 2.184097 4.436769 5.330987 2.860280 2.686153 5.549875 1.095245 3.427484 2.163901 3.905705 7.364968 6.909159 3.433978 4.099768 4.767250 4.395284 4.217468 5.090811 5.660045 5.184334 3.892816 2.490996 2.568477 6.010084 6.423219 5.413877 0.000000 5.273832 4.709928 4.433841 2.825747 3.676349 2.602668 2.186600 3.389533 4.054975 4.688206 4.172096 4.858337 3.431512 1.093816 3.907135 2.158743 4.562885 5.212503 3.429837 4.467514 1.982943 2.708776 2.938536 3.093730 4.371629 4.801110 5.540165 5.239009 4.477886 5.515357 5.096049 5.415733 4.349186 0.000000 3.227959 5.102158 1.019145 2.670457 4.147353 3.189126 2.538339 5.229690 4.233501 4.612201 2.107679 6.644061 2.694344 3.397063 3.621728 4.172373 5.977471 4.861789 4.275886 4.558924 3.980279 2.657411 5.241943 5.332567 5.048881 4.035952 5.674810 4.254689 4.736598 6.910398 7.424412 6.942487 2.761144 3.918536 0.000000 2.521519 5.323302 1.019860 3.439162 4.617037 3.972428 3.887332 5.983766 4.448457 4.918416 2.071833 7.204552 3.880953 4.986398 4.951731 5.861201 6.511559 4.963662 5.856102 4.668139 4.993059 3.588256 6.250987 6.140000 5.255355 3.815824 5.839731 4.241991 5.328714 7.230395 8.117883 7.461288 3.447292 5.435272 1.763710 0.000000 5.899206 8.513270 4.757506 4.753795 5.351338 5.993396 3.461058 5.959823 7.355597 4.804649 4.999788 7.054698 2.172020 3.909636 1.095988 3.431884 9.002735 8.707973 2.180576 6.299301 6.219302 5.964313 5.307466 6.601258 7.707507 7.401055 5.717983 4.702410 4.016504 7.778447 7.708642 6.791159 2.480519 5.003114 4.237652 5.344598 0.000000 7.116129 7.115347 5.854022 4.776277 5.556382 4.966620 3.457865 5.224501 6.483543 6.068728 5.924239 6.522706 3.906614 2.174037 3.431918 1.096065 6.895797 7.426139 2.178345 6.538662 4.454421 4.850010 4.360162 5.215462 6.811397 7.129905 6.941193 6.578916 5.436517 7.399647 6.642905 6.791202 5.001749 2.471512 5.060692 6.790139 4.344193 0.000000 5.862424 2.114840 6.313556 4.693766 4.799997 3.359770 5.672665 4.364918 2.669063 6.329656 5.556578 5.022806 7.057161 5.552188 8.094890 6.821304 1.105663 3.407410 8.002400 4.509724 2.934007 3.893114 5.028494 3.316621 2.415261 3.650437 6.654375 6.865336 6.873392 4.818311 5.043888 6.101358 7.459435 4.670575 6.461558 7.002654 9.123816 7.024966 0.000000 6.011662 2.188072 5.776821 4.524551 5.167732 2.994461 5.164885 4.870330 2.938311 6.694253 5.383850 5.928597 6.567520 4.783517 7.444353 5.927547 1.120181 2.824145 7.178866 5.148479 2.499395 3.037242 5.242012 3.856531 3.291788 3.927042 7.272452 7.147895 7.065253 5.975502 5.997973 6.931168 7.124923 3.824618 5.682121 6.495608 8.504724 6.011575 1.799460 0.000000 6.626966 2.114965 6.753762 5.706175 6.167656 4.176931 6.635210 5.964971 3.420365 7.705979 6.292251 6.759251 8.006791 6.458027 9.013528 7.669007 1.106277 2.704847 8.874106 5.839498 3.953979 4.271667 6.562989 4.939548 3.632607 4.192301 8.143086 8.084839 8.263766 6.527584 6.823390 7.817674 8.411806 5.551506 6.858013 7.302217 10.042245 7.798942 1.788032 1.793185 0.000000 5.879255 2.114786 5.704447 5.631909 6.487703 4.221093 6.618724 6.855466 3.419251 7.887696 5.616016 7.871786 7.789381 6.741470 8.860387 7.954138 2.700895 1.106209 8.942578 6.079942 4.573075 3.865774 7.466863 6.049424 4.177592 3.615898 8.485186 7.934173 8.523944 7.587201 8.241968 8.800348 8.013442 6.094598 5.905345 5.957873 9.775687 8.268518 3.689691 3.151240 2.469826 0.000000 5.070523 2.188977 4.343724 4.416038 5.578608 3.060645 5.139204 6.025154 2.933044 6.917514 4.474301 7.285863 6.268282 5.199104 7.236135 6.331421 2.828758 1.120419 7.272529 5.440652 3.477592 2.361887 6.439841 5.323500 3.938186 3.224989 7.685426 6.950839 7.393396 7.222704 7.717580 8.124934 6.592338 4.652964 4.337480 4.734951 8.151224 6.673386 3.844440 2.734612 3.163838 1.793539 0.000000 4.289488 2.113422 4.196962 4.544537 5.475411 3.460365 5.649700 6.211204 2.666555 6.702947 4.143319 7.281331 6.638555 6.112382 7.812341 7.370968 3.405764 1.104889 8.144510 5.021759 4.205806 3.097263 6.856313 5.644148 3.616459 2.371351 7.347836 6.559957 7.400201 6.979361 7.869753 8.069008 6.676616 5.722628 4.593512 4.320070 8.626445 7.902674 4.216658 3.841160 3.689251 1.788493 1.798472 0.000000 7.387590 8.732879 6.005012 5.515753 6.227868 6.291110 3.967194 6.295366 7.831030 6.140840 6.264799 7.483708 3.445128 3.447507 2.184535 2.182813 8.838463 8.941651 1.095627 7.283799 6.125042 6.159979 5.386380 6.674036 8.187205 8.197385 7.039628 6.400238 5.276406 8.382181 7.823944 7.407370 4.338465 4.332451 5.209742 6.778976 2.519836 2.517111 8.974063 8.084319 9.814860 9.904379 8.205077 9.154078 0.000000 0.4444923 0.2589752 0.2423164 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12785 LenP2D= 40883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.436246292224 -808.479031021416 -0.042784729193 -808.755637217612 -0.276606196196 -807.399944483051 1.355692734561 -808.745672840052 -1.345728357001 -808.896380050150 -0.150707210098 -808.897582505339 -0.001202455189 -808.897967450571 -0.000384945232 -808.898055566544 -0.000088115973 -808.898060358646 -0.000004792102 -808.897888410812 0.000171947834 -808.897888707868 -0.000000297056 -808.897888751082 -0.000000043214 -808.897888970138 -0.000000219056 -808.897889001873 -0.000000031735 -808.897889002373 -0.000000000500 -808.897889002477 -0.000000000105 -808.897889002452 0.000000000025 -808.897889002 18 8.058231134814e+02 -5.003016833096e+03 1.827601575391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00419980e-01 -1.08213217e+00 1.13311530e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009434461 0.023717308 -0.041450020 -0.002140693 -0.000605984 0.000351607 0.001816250 -0.011906112 0.005324726 -0.009936751 0.011252757 0.003477281 0.008570862 -0.002076166 -0.008744016 0.023724391 0.003557959 -0.013120224 -0.076480587 0.015131581 -0.031723177 -0.001015371 -0.002635766 -0.006075112 0.009794331 0.000532241 -0.002914968 0.007949958 0.000533174 0.002096498 0.005320090 -0.009245486 0.034845286 -0.000341267 0.003973079 0.000690920 0.036511694 -0.007153975 -0.012348892 0.016223751 -0.006212433 0.035809512 0.012398017 -0.002095998 -0.008255122 0.003319537 -0.001219780 0.014481855 -0.021318300 0.003754005 0.005388602 -0.020918620 -0.008171340 -0.001119908 0.012502596 -0.004438666 0.006170319 -0.008708234 -0.002443081 -0.001762912 0.000146885 0.005130660 0.005942344 -0.002075022 -0.006554675 0.000245075 0.006722590 -0.006014512 0.002915632 -0.006043342 -0.005731930 0.005567865 0.000248074 0.006727816 0.000619122 0.000520605 -0.003703808 -0.005629139 -0.001903004 0.005525311 -0.000025250 -0.003354766 -0.005430923 -0.004630961 0.007274584 0.000985900 0.004311313 -0.005491926 0.003792527 -0.004511837 -0.001208266 0.003728017 0.006298189 0.003862847 0.003197320 -0.003786797 -0.005503898 0.000982283 -0.006078332 -0.008721887 0.001401160 -0.000201531 0.002464564 0.000316009 0.004575372 -0.001199040 0.002499162 -0.006436062 0.005737506 -0.001449995 -0.003583500 0.001165352 -0.000661606 0.006913866 0.002075410 0.004940505 -0.003107291 0.010618717 -0.003076068 0.007933179 -0.005920961 -0.002095698 0.003993700 -0.006005649 -0.002602103 0.003654597 0.010574174 -0.004334860 0.007047798 0.002325751 0.000237322 -0.005873331 0.005853510 -0.002055129 0.002723723 0.076480587 0.011815100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.926337664199 -808.926359923195 -0.000022258996 -808.926359891050 0.000000032146 -808.926360034909 -0.000000143859 -808.926360036596 -0.000000001687 -808.926360037503 -0.000000000907 -808.926360037577 -0.000000000074 -808.926360037585 -0.000000000008 -808.926360038 8 8.046432952540e+02 -4.948038934214e+03 1.800865136642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731348 -14.019609 -13.979988 -10.001244 -9.929823 -9.921842 -9.911766 -9.911492 -9.911222 -9.909516 -9.909134 -9.908399 -9.906062 -9.904486 -9.896326 -9.895187 -9.884754 -9.876583 -9.866881 -0.944636 -0.827480 -0.825638 -0.785193 -0.745258 -0.696574 -0.680787 -0.674308 -0.645657 -0.631450 -0.622006 -0.578824 -0.568446 -0.548965 -0.543149 -0.523788 -0.512232 -0.494703 -0.479826 -0.458766 -0.427650 -0.425446 -0.421141 -0.407067 -0.403180 -0.396968 -0.391826 -0.378746 -0.376967 -0.372881 -0.367677 -0.358365 -0.339967 -0.339609 -0.330758 -0.327084 -0.325603 -0.319317 -0.318448 -0.316497 -0.312415 -0.309382 -0.302373 -0.295672 -0.291308 -0.274201 -0.267955 -0.263190 -0.234132 -0.229660 -0.222448 -0.198034 -0.147793 -0.046491 -0.043091 -0.026611 0.057040 0.070693 0.079938 0.082748 0.092611 0.094473 0.104668 0.110162 0.114512 0.119787 0.120305 0.124900 0.127394 0.129798 0.132355 0.140731 0.142953 0.146531 0.152746 0.158042 0.159045 0.161985 0.171651 0.174101 0.177905 0.184749 0.191757 0.192644 0.199928 0.206746 0.209350 0.213479 0.219396 0.221468 0.225201 0.234278 0.237598 0.243336 0.249186 0.256250 0.258777 0.266659 0.272482 0.282556 0.289577 0.297135 0.299631 0.301699 0.309211 0.322408 0.324143 0.330735 0.336265 0.343287 0.347784 0.352114 0.357990 0.368114 0.369896 0.378741 0.386045 0.392990 0.393041 0.399033 0.406369 0.411635 0.418914 0.424842 0.435985 0.439831 0.445831 0.458401 0.462044 0.476836 0.480117 0.487458 0.496128 0.505238 0.511049 0.525625 0.531062 0.553258 0.568051 0.573561 0.577892 0.598074 0.602115 0.612911 0.620833 0.634681 0.644510 0.675302 0.687388 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13250 0.85918 0.97002 0.86295 1.03407 1.23829 1.10979 0.34674 0.40933 0.29274 1.15932 0.83104 0.82700 0.70299 1.11675 0.95827 0.95405 0.33345 0.09196 0.08726 1.15913 0.83123 0.82391 0.74084 1.13324 0.97829 1.02913 0.44760 0.20175 0.27292 1.17438 0.81372 0.71462 0.64137 0.85312 0.87490 0.84326 -0.05772 -0.00475 -0.02233 1.17435 0.81401 0.72048 0.61659 0.91041 0.81978 0.87205 0.09730 0.01734 0.00434 1.17429 0.81406 0.71842 0.68020 0.85451 0.91159 0.89002 0.05682 0.22906 0.17322 1.17441 0.81383 0.74554 0.46701 0.89249 0.76883 0.91310 -0.11065 0.22402 -0.20888 1.17429 0.81420 0.72115 0.63930 0.92040 0.85943 0.87766 0.20206 0.04644 0.14295 1.17433 0.81413 0.72563 0.66981 0.80693 0.90879 0.91104 0.06777 0.19238 0.19653 1.17422 0.81426 0.71989 0.74111 0.88982 0.91911 0.90636 0.18686 0.24044 0.21291 1.17461 0.81388 0.78704 0.29598 0.74294 0.83315 0.87738 0.16130 0.07765 0.11854 1.17425 0.81434 0.72271 0.70233 0.91802 0.86709 0.91690 0.24180 0.14227 0.22765 1.17438 0.81397 0.75157 0.55092 0.90722 0.76850 0.94028 0.00629 0.23043 0.22227 1.17437 0.81399 0.75031 0.56298 0.92758 0.76860 0.91980 0.09124 0.23785 0.12952 1.17440 0.81411 0.75304 0.54071 0.92402 0.76400 0.92011 0.12725 0.23547 0.01034 1.17441 0.81410 0.75281 0.54193 0.90634 0.76424 0.93546 -0.01361 0.23958 0.14476 1.17429 0.81436 0.73362 0.68600 0.93546 0.93276 0.80714 0.22503 0.21826 0.09855 1.17429 0.81436 0.73371 0.68745 0.93196 0.80299 0.94000 0.22141 0.09611 0.22303 1.17442 0.81415 0.75445 0.54506 0.92495 0.76631 0.91278 0.11952 0.23754 -0.00303 0.51423 0.24200 0.51895 0.26647 0.51437 0.25790 0.51427 0.26483 0.51827 0.28081 0.51694 0.26000 0.51420 0.21783 0.51287 0.26035 0.51109 0.24556 0.51197 0.26331 0.51038 0.27694 0.51118 0.27621 0.51280 0.26181 0.51717 0.22825 0.51835 0.25658 0.48890 0.17399 0.48875 0.18518 0.51626 0.25444 0.51627 0.25807 0.51334 0.26233 0.51101 0.30255 0.51280 0.26663 0.51282 0.26705 0.51074 0.30780 0.51308 0.25551 0.51577 0.25345 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255603 -0.062077 -0.618041 0.169417 -0.046658 -0.502176 0.320299 -0.397868 -0.467342 -0.804998 0.117527 -0.727355 -0.365828 -0.376244 -0.263451 -0.260019 -0.625478 -0.625305 -0.246151 0.243763 0.214579 0.227736 0.220900 0.200915 0.223062 0.267961 0.226774 0.243356 0.224723 0.212683 0.212608 0.225385 0.254576 0.225073 0.337110 0.326076 0.229296 0.225656 0.224334 0.186440 0.220568 0.220130 0.181468 0.231403 0.230774 0.00000 8.55333922e-01 -1.00524428e+00 9.94266270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1740 -2.5551 2.5272 4.2002 -118.3302 -111.2085 -119.4579 -0.7657 -6.3102 4.8948 -1.9980 5.1237 -3.1257 -0.7657 -6.3102 4.8948 88.2988 -30.0319 12.5766 -0.7407 -29.5472 8.2155 26.2513 -26.5080 -26.5856 -4.3070 -4033.6072 -1937.0387 -1501.0522 -50.1608 30.2833 -15.5343 82.8806 50.7560 71.2847 -995.7137 -872.6897 -525.3627 -13.0062 21.1512 -24.9622 0 -808.92636 8.272E-9 1.011E-5 -1.4854634,3.809366,-2.3239027,-0.5693096,-4.6914696,3.639178 C01 [X(C16H26N2O1)] 0.8553339 -1.0052443 0.9942663 @ -0.000010257 -0.000023901 0.000011904 0.000003373 -0.000011219 -0.000002396 -0.000007164 -0.000003450 0.000021529 -0.000020183 -0.000010325 0.000015879 -0.000004360 0.000015409 -0.000001778 0.000005533 -0.000007403 0.000005383 0.000016603 0.000006108 -0.000035402 0.000003547 -0.000015909 -0.000017507 -0.000005020 -0.000020455 0.000008338 0.000001156 -0.000003563 -0.000005471 0.000014909 0.000019465 -0.000024853 -0.000004697 0.000015882 -0.000009623 -0.000040062 -0.000000598 -0.000000254 -0.000004489 0.000007003 0.000017289 0.000018497 -0.000001216 0.000007581 -0.000002841 0.000008889 0.000005883 0.000009193 0.000007089 -0.000014458 0.000009635 0.000002164 0.000029387 0.000014848 0.000004830 -0.000009021 -0.000007934 -0.000008600 0.000001766 -0.000002685 0.000003362 -0.000002065 -0.000001373 -0.000000928 0.000002670 0.000001921 0.000002608 -0.000012520 -0.000005086 0.000001606 -0.000000674 0.000000223 -0.000003121 0.000007767 0.000000767 0.000001992 0.000001591 -0.000001897 -0.000005185 -0.000012293 -0.000008323 -0.000008635 -0.000000594 0.000005970 0.000002045 -0.000011674 -0.000004475 0.000002395 -0.000012395 -0.000004705 0.000003442 -0.000010286 -0.000004622 0.000001951 -0.000009045 -0.000001599 0.000002675 -0.000008087 0.000006882 0.000004669 -0.000001169 0.000004997 -0.000004955 0.000009815 0.000000213 -0.000008932 0.000005434 0.000002136 0.000003015 -0.000003873 0.000008310 0.000010695 0.000001219 0.000000901 0.000005469 0.000004665 0.000007500 0.000005532 0.000008928 0.000001127 -0.000002814 0.000010773 -0.000000095 -0.000002769 0.000014232 -0.000003771 -0.000000202 0.000006400 0.000001903 -0.000002415 0.000008173 0.000005492 0.000008296 -0.000001169 236.18399999999986 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000102908 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14091.inp" -scrdir="/scratch/" chk=000102908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102908 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 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 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| 0.000320 0.000074 0.086119 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.761555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.6041419283 242 560 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 236.18399999999986 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541569 0.000000 2.306423 4.822033 0.000000 2.496991 3.976229 2.503841 0.000000 2.839882 4.549090 3.814979 1.588716 0.000000 3.276237 2.564735 3.114708 1.577523 2.606095 0.000000 3.699378 5.140604 2.892028 1.549546 2.588353 2.580129 0.000000 4.341098 4.807620 5.093943 2.610829 1.553856 3.069426 3.171060 0.000000 3.259325 1.480258 3.844131 2.656282 3.116512 1.560689 4.005707 3.611667 0.000000 3.167768 6.017182 4.245225 2.620383 1.547623 4.000598 3.102623 2.554134 4.550324 0.000000 1.268243 4.290374 1.384832 1.566571 2.558425 2.476243 2.571271 3.953652 3.026158 3.096391 0.000000 5.223112 5.760955 6.394219 4.002305 2.595725 4.454618 4.625460 1.545954 4.628402 3.071612 5.136101 0.000000 3.999033 6.399896 3.062113 2.582369 3.340743 3.879859 1.425375 4.119785 5.194810 3.180408 2.996385 5.382678 0.000000 4.982885 5.359111 3.984700 2.603512 3.520482 2.957890 1.420886 3.515221 4.496274 4.217105 3.822722 4.990933 2.428850 0.000000 5.387296 7.563168 4.209439 3.890328 4.590109 5.027032 2.475763 5.098602 6.449765 4.311638 4.367852 6.307531 1.410878 2.813717 0.000000 6.156255 6.705069 4.923701 3.905632 4.724362 4.354784 2.473172 4.624106 5.902162 5.127338 4.973765 5.977496 2.810610 1.413886 2.434669 0.000000 5.736426 1.470834 5.880038 4.640563 5.092692 3.129036 5.572510 4.897665 2.492108 6.635807 5.336988 5.781812 6.951709 5.438306 7.974469 6.694699 0.000000 4.854566 1.471056 4.642900 4.550268 5.474186 3.189813 5.555475 5.947091 2.489864 6.844413 4.522847 7.045547 6.703116 5.774922 7.804428 7.022914 2.462427 0.000000 6.335300 7.704549 5.026736 4.420202 5.174422 5.229076 2.871568 5.320982 6.758494 5.176906 5.204678 6.579745 2.450350 2.452771 1.413888 1.411959 7.872839 7.953603 0.000000 2.485264 4.126869 4.018437 2.158673 1.108060 2.777823 3.498149 2.176313 2.689501 2.141957 2.649721 2.809045 4.254425 4.449090 5.577880 5.729915 4.836075 5.121043 6.215396 0.000000 4.267334 2.861578 4.079479 2.204107 2.893221 1.103798 2.791787 2.763175 2.170851 4.337714 3.455299 4.153052 4.208666 2.677553 5.176727 4.029922 2.871252 3.678097 5.115148 3.232238 0.000000 3.636194 2.739521 2.785239 2.190593 3.551584 1.107638 2.787058 4.093033 2.188370 4.798382 2.674473 5.529990 3.984271 3.021515 5.011793 4.285566 3.356226 2.827823 5.144977 3.759061 1.772630 0.000000 4.941309 5.511491 5.297962 2.883217 2.187842 3.480293 2.855824 1.108731 4.373980 2.819015 4.339845 2.180545 3.701364 2.927202 4.429810 3.806092 5.485798 6.538237 4.483533 3.092786 3.023648 4.344674 0.000000 4.630411 4.008244 5.239720 2.790399 2.193675 2.627881 3.472106 1.107367 3.039638 3.514032 4.180379 2.158596 4.669086 3.553303 5.644970 4.762822 3.890265 5.224633 5.694071 2.534960 2.067819 3.654368 1.775570 0.000000 3.604910 2.096718 4.623007 2.978898 2.849245 2.193815 4.363437 3.075214 1.107212 4.294221 3.567015 3.805597 5.545287 4.842423 6.806448 6.247741 2.707489 3.400120 7.115572 2.257016 2.457788 3.094955 4.007548 2.482312 0.000000 2.509964 2.101115 3.416470 2.830079 3.303700 2.201114 4.287699 4.182652 1.105006 4.511685 2.601621 5.115642 5.264252 5.048332 6.601232 6.431819 3.410731 2.670896 7.111474 2.684472 3.087143 2.621700 4.983983 3.842593 1.774642 0.000000 3.816655 6.531921 5.234797 3.564007 2.186678 4.780562 4.151809 2.823538 5.086176 1.103993 4.007513 2.739238 4.246354 5.164064 5.292517 6.056719 7.104313 7.491084 6.121649 2.434990 5.041876 5.679910 3.228129 3.827685 4.615409 5.039264 0.000000 2.562009 6.221874 3.743424 2.816643 2.200546 4.274537 3.359185 3.521065 4.748475 1.103028 2.695503 4.090613 3.161431 4.670686 4.362556 5.558174 7.044873 6.870758 5.441807 2.511797 4.843620 4.918059 3.818661 4.366268 4.661514 4.461731 1.772250 0.000000 3.998412 6.678789 4.585413 2.983832 2.211161 4.421627 2.887668 2.797374 5.253529 1.105353 3.657150 3.389092 2.703457 3.847604 3.568189 4.500119 7.166328 7.463871 4.393229 3.083720 4.602269 5.127098 2.611140 3.818480 5.059098 5.334327 1.784668 1.799275 0.000000 5.025814 5.484160 6.515078 4.269971 2.821675 4.590660 5.195170 2.200802 4.391893 3.375934 5.177975 1.106809 5.981534 5.703708 7.047639 6.814729 5.621716 6.817871 7.426731 2.582207 4.441920 5.696587 3.107693 2.562562 3.433089 4.763705 2.892075 4.227635 3.981602 0.000000 6.229645 6.153880 7.262251 4.793820 3.546842 5.025015 5.279870 2.195138 5.207610 4.105800 6.057250 1.105866 6.121690 5.375660 6.916622 6.265822 5.910762 7.498677 6.989496 3.790572 4.502998 6.076011 2.552158 2.448362 4.344802 5.847396 3.791747 5.155604 4.269929 1.787370 0.000000 5.471481 6.700219 6.684398 4.421550 2.931520 5.177854 4.868125 2.211126 5.464232 2.815360 5.438815 1.104136 5.348781 5.346546 6.179918 6.179366 6.817986 7.921116 6.565353 3.262532 4.968331 6.214712 2.522353 3.094027 4.708831 5.820964 2.241005 3.841460 2.973061 1.785943 1.781454 0.000000 3.443884 6.628092 2.815515 2.776696 3.350082 4.238189 2.184096 4.436768 5.330987 2.860280 2.686154 5.549874 1.095245 3.427484 2.163900 3.905705 7.364968 6.909160 3.433977 4.099768 4.767250 4.395284 4.217468 5.090811 5.660045 5.184335 3.892815 2.490996 2.568477 6.010084 6.423218 5.413876 0.000000 5.273833 4.709929 4.433841 2.825747 3.676349 2.602669 2.186600 3.389533 4.054976 4.688206 4.172097 4.858337 3.431511 1.093816 3.907135 2.158743 4.562886 5.212504 3.429837 4.467514 1.982943 2.708777 2.938535 3.093730 4.371629 4.801111 5.540165 5.239010 4.477886 5.515357 5.096048 5.415733 4.349186 0.000000 3.227959 5.102157 1.019145 2.670457 4.147353 3.189125 2.538338 5.229689 4.233501 4.612201 2.107678 6.644060 2.694344 3.397062 3.621728 4.172373 5.977471 4.861789 4.275886 4.558924 3.980278 2.657410 5.241943 5.332567 5.048881 4.035951 5.674809 4.254689 4.736598 6.910398 7.424411 6.942487 2.761144 3.918536 0.000000 2.521519 5.323301 1.019860 3.439163 4.617037 3.972427 3.887331 5.983765 4.448456 4.918417 2.071832 7.204552 3.880953 4.986398 4.951730 5.861201 6.511559 4.963662 5.856101 4.668139 4.993059 3.588256 6.250987 6.140000 5.255356 3.815824 5.839731 4.241991 5.328714 7.230395 8.117883 7.461288 3.447293 5.435272 1.763710 0.000000 5.899206 8.513270 4.757506 4.753796 5.351338 5.993396 3.461059 5.959823 7.355598 4.804649 4.999789 7.054697 2.172020 3.909636 1.095988 3.431884 9.002736 8.707974 2.180576 6.299301 6.219302 5.964313 5.307467 6.601258 7.707507 7.401055 5.717983 4.702410 4.016504 7.778447 7.708641 6.791158 2.480518 5.003115 4.237653 5.344598 0.000000 7.116129 7.115347 5.854022 4.776277 5.556381 4.966620 3.457865 5.224500 6.483543 6.068728 5.924240 6.522706 3.906614 2.174038 3.431919 1.096066 6.895797 7.426139 2.178346 6.538662 4.454420 4.850010 4.360162 5.215461 6.811397 7.129905 6.941192 6.578917 5.436517 7.399647 6.642904 6.791202 5.001749 2.471512 5.060692 6.790139 4.344194 0.000000 5.862425 2.114840 6.313556 4.693765 4.799998 3.359771 5.672665 4.364918 2.669064 6.329657 5.556578 5.022806 7.057161 5.552187 8.094890 6.821304 1.105663 3.407410 8.002400 4.509724 2.934008 3.893115 5.028494 3.316621 2.415262 3.650437 6.654375 6.865336 6.873392 4.818311 5.043888 6.101359 7.459435 4.670575 6.461558 7.002654 9.123816 7.024966 0.000000 6.011662 2.188073 5.776821 4.524551 5.167733 2.994462 5.164886 4.870331 2.938312 6.694255 5.383851 5.928597 6.567520 4.783518 7.444353 5.927547 1.120181 2.824146 7.178867 5.148480 2.499395 3.037243 5.242012 3.856532 3.291789 3.927043 7.272453 7.147895 7.065254 5.975502 5.997973 6.931169 7.124923 3.824619 5.682121 6.495608 8.504725 6.011575 1.799460 0.000000 6.626966 2.114965 6.753762 5.706175 6.167656 4.176932 6.635210 5.964971 3.420365 7.705980 6.292251 6.759251 8.006791 6.458027 9.013528 7.669007 1.106277 2.704847 8.874106 5.839498 3.953980 4.271668 6.562989 4.939549 3.632607 4.192301 8.143086 8.084840 8.263766 6.527584 6.823390 7.817674 8.411806 5.551507 6.858013 7.302217 10.042246 7.798942 1.788032 1.793185 0.000000 5.879256 2.114786 5.704447 5.631910 6.487704 4.221093 6.618724 6.855466 3.419251 7.887697 5.616016 7.871786 7.789381 6.741470 8.860387 7.954139 2.700895 1.106209 8.942578 6.079943 4.573076 3.865775 7.466863 6.049425 4.177593 3.615899 8.485186 7.934173 8.523944 7.587202 8.241969 8.800349 8.013442 6.094599 5.905345 5.957873 9.775688 8.268518 3.689692 3.151240 2.469827 0.000000 5.070523 2.188977 4.343723 4.416037 5.578607 3.060644 5.139204 6.025154 2.933043 6.917514 4.474300 7.285862 6.268281 5.199104 7.236135 6.331422 2.828757 1.120420 7.272528 5.440652 3.477592 2.361887 6.439840 5.323500 3.938186 3.224989 7.685426 6.950839 7.393396 7.222704 7.717580 8.124934 6.592338 4.652964 4.337480 4.734950 8.151224 6.673385 3.844440 2.734612 3.163838 1.793539 0.000000 4.289488 2.113421 4.196962 4.544538 5.475411 3.460365 5.649700 6.211204 2.666554 6.702948 4.143318 7.281331 6.638555 6.112382 7.812340 7.370969 3.405764 1.104889 8.144510 5.021760 4.205806 3.097263 6.856313 5.644149 3.616459 2.371352 7.347836 6.559957 7.400201 6.979361 7.869753 8.069009 6.676617 5.722629 4.593511 4.320070 8.626445 7.902674 4.216658 3.841161 3.689251 1.788493 1.798472 0.000000 7.387590 8.732879 6.005012 5.515754 6.227868 6.291110 3.967194 6.295366 7.831030 6.140841 6.264799 7.483708 3.445128 3.447508 2.184536 2.182813 8.838463 8.941652 1.095627 7.283799 6.125042 6.159979 5.386380 6.674036 8.187205 8.197385 7.039628 6.400238 5.276406 8.382180 7.823944 7.407370 4.338465 4.332451 5.209742 6.778976 2.519836 2.517112 8.974063 8.084320 9.814861 9.904379 8.205077 9.154078 0.000000 C16H26N2O 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 0 236.18399999999986 AuxInfo=1/0/N:12,10,17,18,8,19,15,16,13,14,6,9,5,7,11,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,19.1/rA:45O1NNCCCC3CCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s5;s1s3s4;s8;s7;s7;s13;s14;s2;s2;s15s16;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s3;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4444924 0.2589752 0.2423164 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= 13861 NPrTT= 69112 LenC2= 12785 LenP2D= 40883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.492536887898 -808.636084174465 -0.143547286567 -808.724757046879 -0.088672872414 -807.832487555947 0.892269490932 -808.843658620918 -1.011171064972 -808.913613617824 -0.069954996906 -808.925454334679 -0.011840716855 -808.926034218692 -0.000579884013 -808.926129230222 -0.000095011529 -808.926134114943 -0.000004884721 -808.926277924284 -0.000143809341 -808.926277252224 0.000000672060 -808.926278440261 -0.000001188037 -808.926278538663 -0.000000098402 -808.926278610409 -0.000000071745 -808.926278613310 -0.000000002901 -808.926278613412 -0.000000000101 -808.926278613427 -0.000000000015 -808.926278613405 0.000000000022 -808.926278613 19 8.046436247274e+02 -4.948039186707e+03 1.800865141438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470273. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.68D+02 5.51D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.84D+01 1.44D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.75D-01 4.08D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.20D-05 4.67D-04. 60 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.74D-09 8.30D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.31D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.11D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 604 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.263 13.966 167.029 3.397 7.418 179.513 338.745 41.047 271.093 8.793 35.036 344.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4753.500S 2017-07-30T11:47:01.000+02:00 -18.73135 -14.01961 -13.97997 -10.00125 -9.92983 -9.92184 -9.91176 -9.91149 -9.91122 -9.90952 -9.90913 -9.90840 -9.90606 -9.90447 -9.89633 -9.89518 -9.88476 -9.87659 -9.86688 -0.94464 -0.82748 -0.82563 -0.78519 -0.74526 -0.69658 -0.68079 -0.67431 -0.64566 -0.63145 -0.62201 -0.57882 -0.56845 -0.54896 -0.54315 -0.52379 -0.51223 -0.49470 -0.47982 -0.45876 -0.42765 -0.42545 -0.42114 -0.40706 -0.40318 -0.39697 -0.39182 -0.37875 -0.37697 -0.37288 -0.36768 -0.35837 -0.33997 -0.33961 -0.33076 -0.32709 -0.32560 -0.31932 -0.31845 -0.31650 -0.31242 -0.30938 -0.30238 -0.29567 -0.29131 -0.27420 -0.26796 -0.26319 -0.23413 -0.22966 -0.22245 -0.19803 -0.14779 -0.04649 -0.04309 -0.02662 0.05704 0.07070 0.07994 0.08275 0.09261 0.09447 0.10466 0.11016 0.11451 0.11979 0.12031 0.12489 0.12739 0.12980 0.13236 0.14071 0.14296 0.14652 0.15275 0.15803 0.15905 0.16199 0.17166 0.17410 0.17790 0.18475 0.19175 0.19264 0.19993 0.20674 0.20935 0.21348 0.21940 0.22145 0.22520 0.23427 0.23760 0.24333 0.24919 0.25624 0.25877 0.26666 0.27247 0.28254 0.28957 0.29713 0.29963 0.30170 0.30920 0.32240 0.32415 0.33074 0.33627 0.34329 0.34777 0.35212 0.35798 0.36811 0.36988 0.37875 0.38606 0.39298 0.39304 0.39903 0.40636 0.41162 0.41892 0.42485 0.43599 0.43983 0.44583 0.45840 0.46204 0.47683 0.48011 0.48746 0.49614 0.50523 0.51105 0.52562 0.53106 0.55327 0.56806 0.57355 0.57787 0.59806 0.60211 0.61289 0.62083 0.63469 0.64452 0.67531 0.68738 0.69143 0.70910 0.74777 0.75647 0.77741 0.80307 0.82262 0.84601 0.86557 0.86781 0.88507 0.90576 0.91421 0.92177 0.92327 0.93435 0.94644 0.97095 0.97714 0.98030 1.01184 1.01466 1.02543 1.04307 1.05006 1.06779 1.07623 1.08027 1.09323 1.10070 1.11604 1.12260 1.13077 1.14325 1.14828 1.16051 1.16908 1.19014 1.20957 1.22728 1.23766 1.24358 1.27221 1.28364 1.31892 1.33379 1.37493 1.38453 1.41659 1.42809 1.48119 1.50910 1.52182 1.57211 1.79564 22.33225 22.48890 22.52824 22.54550 22.55483 22.57746 22.59983 22.61629 22.63774 22.64954 22.68200 22.69746 22.70070 22.71676 22.76179 22.79239 31.48008 31.54000 41.60013 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255540 -0.061927 -0.618006 0.168247 -0.045665 -0.501435 0.320503 -0.398069 -0.467477 -0.805179 0.117533 -0.727456 -0.365912 -0.376128 -0.263437 -0.259991 -0.625653 -0.625144 -0.246167 0.243563 0.214438 0.227599 0.220916 0.200909 0.223050 0.267962 0.226784 0.243386 0.224743 0.212720 0.212629 0.225409 0.254587 0.225056 0.337103 0.326069 0.229285 0.225656 0.224371 0.186446 0.220591 0.220093 0.181397 0.231339 0.230799 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 O N N C C C C C C C C C C C C C C C C -0.255540 -0.061927 0.045167 0.168247 0.197898 -0.059397 0.320503 0.023756 0.023536 -0.110266 0.117533 -0.076698 -0.111325 -0.151072 -0.034153 -0.034336 0.005755 0.007686 -0.015368 0.00000 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