Gaussian 09 GINC-KIMIK2080 CBGUSER 000046952 EM64L-G09RevD.01 13-May-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 228.16199999999986 1 1 AuxInfo=1/0/N:10,11,14,18,8,5,6,15,12,13,9,16,7,17,4,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.1/rA:41OO1N4NCCC3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s7;s5;s6;s7;s9;s9;s12;s1s13s15;s1s2s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30013.inp" -scrdir="/scratch/" chk=000046952.chk nprocshared=4 mem=3GB #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 000046952 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 16 16 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 18 18 18 16 17 17 5 6 7 8 17 18 38 10 19 20 11 21 22 9 12 23 24 25 13 14 26 27 28 29 30 31 15 32 16 33 34 35 36 16 37 39 40 41 1.3611 1.4084 1.2275 1.5262 1.5274 1.5306 1.526 1.3796 1.4444 1.0154 1.513 1.0951 1.0814 1.513 1.0989 1.081 1.3546 1.3565 1.0959 1.0935 1.094 1.3949 1.4937 1.0973 1.0931 1.0928 1.0906 1.0981 1.0929 1.3949 1.0795 1.3949 1.0876 1.0995 1.0989 1.0784 1.3949 1.0869 1.0927 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 5 5 5 6 6 7 17 17 18 3 3 3 10 10 19 3 3 3 11 11 21 3 3 9 3 3 3 23 23 24 7 7 13 5 5 5 26 26 27 6 6 6 29 29 30 7 7 15 9 9 16 9 9 9 34 34 35 12 12 16 1 1 13 1 1 2 4 4 4 39 39 40 1 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 18 38 38 10 19 20 19 20 20 11 21 22 21 22 22 9 12 12 23 24 25 24 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 16 37 37 13 15 15 2 4 4 39 40 41 40 41 41 114.9444 108.1147 108.7669 110.8458 112.2174 108.1542 108.7558 123.5653 118.2191 118.2156 109.2233 107.7002 116.7686 105.1854 111.1221 106.1092 109.2297 105.8574 116.9104 108.6763 110.9846 104.7048 117.8623 116.1105 126.0271 109.9873 109.1355 112.0529 108.9953 112.3731 104.0674 117.0079 124.0244 118.9677 108.3558 113.9941 113.6516 105.764 105.2851 109.1201 115.5254 107.5105 113.5709 104.535 109.9638 104.7109 116.965 128.9697 114.0287 120.0018 120.3135 119.6846 107.1481 107.3007 126.6658 105.9765 103.2778 104.9077 120.0043 119.7419 120.2521 120.0179 119.9883 119.9938 123.6494 110.7502 125.6003 108.1776 111.4218 108.183 109.8536 109.3082 109.8455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 18 18 38 38 17 17 17 38 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 9 9 7 7 14 14 7 7 7 13 13 13 7 7 32 32 9 9 33 33 12 12 37 37 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 13 15 2 4 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 9 12 9 12 9 12 23 24 25 23 24 25 23 24 25 1 2 1 2 39 40 41 39 40 41 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 15 32 15 32 16 33 16 33 34 35 36 34 35 36 16 37 16 37 1 15 1 15 1 13 1 13 -90.0078 90.0035 -0.1306 -179.9988 -179.0441 -65.3109 53.8464 58.8603 172.5935 -68.2492 -60.6618 53.0714 172.2287 58.9093 175.7585 -68.1313 178.8603 -64.2905 51.8197 -61.1763 55.6729 171.7831 59.1928 -120.823 -60.3779 119.6063 -179.9906 -0.0064 -169.4531 -49.9277 64.79 -51.0948 68.4306 -176.8516 71.0182 -169.4564 -54.7387 179.9956 0.1306 -0.0262 -179.8913 121.0542 0.2032 -120.6413 -58.924 -179.7749 59.3806 -179.9851 -62.5335 63.3647 64.6564 -177.892 -51.9938 -49.7414 67.7103 -166.3915 58.3523 174.6023 -70.0465 -56.6961 59.5538 174.9051 -171.3182 -55.0683 60.283 179.9821 -0.014 -0.0004 -179.9965 -179.9823 -2.3321 0.0004 177.6506 0.0076 179.9539 -179.9961 -0.0499 131.0601 -115.4987 9.0983 -48.9359 64.5053 -170.8977 -0.0076 179.5287 -178.0076 1.5288 179.9965 -0.0149 0.0499 -179.9615 -179.9965 0.0149 0.4696 -179.519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10609 LenP2D= 34099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.79D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00240 0.00363 0.00395 0.00573 0.00610 0.00781 0.01050 0.01159 0.01271 0.01448 0.01753 0.01959 0.02128 0.02154 0.02164 0.02212 0.02314 0.02440 0.02695 0.03627 0.03698 0.04270 0.04800 0.04866 0.05157 0.05331 0.05353 0.05596 0.05834 0.05955 0.06017 0.06256 0.06529 0.06833 0.07225 0.07410 0.07509 0.07809 0.08429 0.08846 0.12358 0.12527 0.14010 0.15733 0.15789 0.15906 0.15970 0.15984 0.16000 0.16001 0.16005 0.16011 0.16023 0.16047 0.16064 0.16103 0.16131 0.16202 0.16239 0.16486 0.16618 0.17436 0.20513 0.21818 0.21860 0.22088 0.22913 0.23672 0.24543 0.24997 0.25199 0.25365 0.26572 0.28423 0.30218 0.30772 0.31412 0.32847 0.33218 0.33614 0.33660 0.33865 0.33882 0.33996 0.34102 0.34230 0.34304 0.34381 0.34437 0.34491 0.34505 0.34534 0.34557 0.34699 0.34751 0.34890 0.35187 0.35325 0.35777 0.36123 0.36710 0.36923 0.38403 0.39199 0.42430 0.44352 0.45109 0.46449 0.47476 0.48424 0.49658 0.49997 0.53477 0.73678 0.77026 0.89446 RFO step: Lambda=-9.28212654D-08. 1 2 0.00097845 0.00000072 0.00000042 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.64576 2.75373 2.36292 2.94895 2.96376 2.91102 2.89119 2.57282 2.77890 1.92976 2.89392 2.08258 2.07306 2.89651 2.08490 2.07754 2.70455 2.67685 2.07661 2.07608 2.07452 2.68360 2.88694 2.08694 2.08285 2.08383 2.08311 2.08768 2.08376 2.65088 2.06047 2.67343 2.06200 2.08063 2.09089 2.08604 2.66824 2.06514 2.08629 2.07976 2.08612 2.15784 1.93399 1.96550 1.85857 1.86575 1.87910 1.96005 2.13298 2.05450 2.09571 1.98716 1.84395 1.86624 1.93598 1.94243 1.88209 2.02412 1.82599 1.84980 1.94373 1.93270 1.87847 2.13453 2.05298 2.09398 1.92028 1.88692 1.91541 1.90493 1.92672 1.90906 2.05382 2.22943 1.99938 1.88522 1.96001 1.97148 1.88004 1.86585 1.89672 1.97975 1.87058 1.97623 1.86180 1.90543 1.86241 2.11950 2.12649 2.03719 2.12829 2.08078 2.07412 1.90586 1.94742 2.00628 1.85758 1.85623 1.88269 2.08330 2.11124 2.08864 2.20229 1.99344 2.08746 2.17746 1.86104 2.24468 1.93294 1.89370 1.93237 1.89929 1.90517 1.89976 0.00550 -3.13381 -0.00546 3.13608 3.00078 -1.15372 0.84805 0.91191 3.04060 -1.24081 -1.24369 0.88500 2.88677 0.97117 3.11948 -1.18107 3.11884 -1.01604 0.96660 -1.05487 1.09344 3.07608 0.89599 -2.30834 -1.23197 1.84689 2.99406 -0.21026 -2.94408 -0.86526 1.21575 -0.86911 1.20972 -2.99246 1.18011 -3.02425 -0.94324 -3.14120 0.00034 -0.00146 3.14009 2.07502 -0.00853 -2.09230 -1.06469 3.13496 1.05118 -3.07603 -1.00540 1.14724 1.13015 -3.08240 -0.92975 -0.96534 1.10529 -3.02525 1.09038 3.14058 -1.09367 -0.99494 1.05526 3.10420 -3.08452 -1.03432 1.01462 3.08264 -0.09682 0.00521 3.10893 -3.08607 0.05635 -0.00569 3.13673 -0.00313 3.13704 -3.11180 0.02838 2.91992 -1.31468 0.83606 -0.25855 1.79003 -2.34241 0.00380 -3.14020 -3.13858 0.00060 -3.13785 0.00135 0.00515 -3.13884 3.13789 -0.00159 -0.00133 -3.14080 -0.00002 0.00005 0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00010 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00004 0.00002 0.00003 0.00000 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00003 -0.00019 -0.00014 -0.00001 -0.00030 -0.00008 -0.00037 0.00008 0.00033 0.00003 0.00028 -0.00001 0.00017 0.00003 -0.00015 -0.00013 0.00013 0.00005 -0.00003 0.00002 0.00002 -0.00002 0.00006 0.00002 0.00006 0.00005 0.00002 -0.00001 0.00014 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00005 0.00002 0.00005 0.00004 0.00000 0.00004 0.00006 0.00003 0.00007 -0.00001 0.00010 0.00004 0.00004 0.00004 0.00002 0.00003 -0.00002 0.00005 -0.00008 -0.00006 0.00005 0.00017 -0.00011 -0.00001 0.00003 -0.00001 -0.00006 0.00002 -0.00012 0.00006 0.00002 0.00008 0.00006 0.00013 -0.00013 -0.00009 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00009 0.00002 0.00003 0.00004 -0.00004 0.00012 -0.00007 -0.00006 0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00009 -0.00006 0.00007 0.00007 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00007 0.00015 -0.00022 -0.00014 0.00001 0.00012 -0.00004 0.00004 0.00000 -0.00011 0.00010 0.00001 0.00005 -0.00013 0.00008 0.00005 -0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00198 -0.00135 0.00009 0.00040 0.00060 0.00064 0.00069 0.00056 0.00060 0.00065 0.00079 0.00084 0.00089 -0.00030 -0.00028 -0.00027 -0.00034 -0.00032 -0.00031 -0.00036 -0.00033 -0.00032 -0.00007 0.00001 -0.00011 -0.00004 -0.00029 -0.00022 -0.00007 -0.00004 -0.00004 0.00005 0.00007 0.00008 0.00015 0.00017 0.00018 -0.00002 0.00031 -0.00021 0.00012 -0.00043 -0.00044 -0.00041 -0.00023 -0.00025 -0.00021 -0.00039 -0.00037 -0.00038 -0.00041 -0.00039 -0.00041 -0.00057 -0.00055 -0.00056 -0.00011 -0.00011 -0.00013 -0.00026 -0.00026 -0.00028 -0.00022 -0.00022 -0.00024 0.00030 0.00036 0.00023 0.00028 -0.00034 -0.00004 -0.00027 0.00003 0.00007 -0.00004 0.00002 -0.00009 -0.00043 -0.00046 -0.00034 -0.00038 -0.00041 -0.00029 0.00000 0.00005 -0.00028 -0.00024 0.00032 -0.00034 0.00043 -0.00023 -0.00028 0.00030 -0.00033 0.00025 2.64575 2.75390 2.36295 2.94880 2.96363 2.91115 2.89124 2.57278 2.77892 1.92978 2.89391 2.08264 2.07309 2.89657 2.08495 2.07757 2.70454 2.67699 2.07661 2.07610 2.07451 2.68361 2.88696 2.08698 2.08289 2.08387 2.08313 2.08774 2.08381 2.65089 2.06051 2.67349 2.06203 2.08069 2.09089 2.08614 2.66828 2.06518 2.08633 2.07978 2.08615 2.15782 1.93404 1.96542 1.85850 1.86580 1.87928 1.95994 2.13296 2.05453 2.09569 1.98710 1.84396 1.86612 1.93603 1.94246 1.88217 2.02418 1.82612 1.84967 1.94364 1.93271 1.87847 2.13452 2.05297 2.09399 1.92026 1.88693 1.91532 1.90495 1.92676 1.90910 2.05378 2.22955 1.99931 1.88517 1.96003 1.97146 1.88008 1.86587 1.89671 1.97966 1.87052 1.97630 1.86187 1.90545 1.86239 2.11952 2.12652 2.03715 2.12834 2.08075 2.07410 1.90593 1.94757 2.00606 1.85745 1.85623 1.88282 2.08326 2.11128 2.08863 2.20218 1.99353 2.08746 2.17752 1.86091 2.24476 1.93299 1.89366 1.93239 1.89931 1.90514 1.89974 0.00352 -3.13517 -0.00537 3.13649 3.00138 -1.15307 0.84874 0.91247 3.04121 -1.24016 -1.24289 0.88584 2.88766 0.97087 3.11920 -1.18134 3.11850 -1.01636 0.96629 -1.05522 1.09311 3.07576 0.89592 -2.30833 -1.23209 1.84685 2.99377 -0.21048 -2.94415 -0.86530 1.21571 -0.86906 1.20979 -2.99238 1.18026 -3.02408 -0.94306 -3.14122 0.00065 -0.00166 3.14021 2.07459 -0.00897 -2.09271 -1.06492 3.13471 1.05097 -3.07643 -1.00577 1.14686 1.12974 -3.08279 -0.93016 -0.96591 1.10474 -3.02581 1.09027 3.14047 -1.09379 -0.99520 1.05500 3.10392 -3.08474 -1.03454 1.01438 3.08294 -0.09647 0.00544 3.10922 -3.08642 0.05630 -0.00596 3.13676 -0.00306 3.13701 -3.11178 0.02829 2.91949 -1.31515 0.83572 -0.25893 1.78962 -2.34270 0.00380 -3.14015 -3.13886 0.00037 -3.13754 0.00101 0.00557 -3.13907 3.13761 -0.00129 -0.00166 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.004312 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 18 18 18 16 17 17 5 6 7 8 17 18 38 10 19 20 11 21 22 9 12 23 24 25 13 14 26 27 28 29 30 31 15 32 16 33 34 35 36 16 37 39 40 41 1.4001 1.4572 1.2504 1.5605 1.5684 1.5404 1.5299 1.3615 1.4705 1.0212 1.5314 1.1021 1.097 1.5328 1.1033 1.0994 1.4312 1.4165 1.0989 1.0986 1.0978 1.4201 1.5277 1.1044 1.1022 1.1027 1.1023 1.1048 1.1027 1.4028 1.0904 1.4147 1.0912 1.101 1.1065 1.1039 1.412 1.0928 1.104 1.1006 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 16 5 5 5 6 6 7 17 17 18 3 3 3 10 10 19 3 3 3 11 11 21 3 3 9 3 3 3 23 23 24 7 7 13 5 5 5 26 26 27 6 6 6 29 29 30 7 7 15 9 9 16 9 9 9 34 34 35 12 12 16 1 1 13 1 1 2 4 4 4 39 39 40 1 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 18 38 38 10 19 20 19 20 20 11 21 22 21 22 22 9 12 12 23 24 25 24 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 16 37 37 13 15 15 2 4 4 39 40 41 40 41 41 123.6352 110.8095 112.6148 106.488 106.8998 107.6647 112.3027 122.2106 117.7143 120.0751 113.8556 105.6503 106.9279 110.9233 111.2933 107.8359 115.9734 104.6216 105.9857 111.3675 110.7353 107.6282 122.2993 117.6269 119.9763 110.0241 108.1123 109.745 109.1445 110.3932 109.3809 117.6752 127.7372 114.556 108.0154 112.3005 112.9575 107.7183 106.9051 108.6739 113.4312 107.1763 113.2294 106.6731 109.1729 106.7081 121.4387 121.839 116.7223 121.9421 119.2196 118.8382 109.1977 111.579 114.9512 106.4317 106.354 107.8703 119.3645 120.9652 119.6702 126.182 114.2155 119.6024 124.7595 106.6299 128.6106 110.7495 108.501 110.7167 108.8215 109.158 108.8485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 18 18 38 38 17 17 17 38 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 9 9 7 7 14 14 7 7 7 13 13 13 7 7 32 32 9 9 33 33 12 12 37 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 13 15 2 4 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 9 12 9 12 9 12 23 24 25 23 24 25 23 24 25 1 2 1 2 39 40 41 39 40 41 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 15 32 15 32 16 33 16 33 34 35 36 34 35 36 16 37 16 37 1 15 1 15 1 13 1 0.315 -179.5542 -0.3129 179.6842 171.9321 -66.1031 48.5899 52.2488 174.2136 -71.0933 -71.258 50.7068 165.3999 55.6439 178.7328 -67.6702 178.6962 -58.215 55.382 -60.4394 62.6495 176.2465 51.3363 -132.2579 -70.5869 105.8188 171.547 -12.0472 -168.6836 -49.5756 69.6573 -49.7962 69.3118 -171.4552 67.6154 -173.2766 -54.0437 -179.9776 0.0194 -0.0834 179.9136 118.8896 -0.4885 -119.88 -61.0022 179.6197 60.2281 -176.2438 -57.6052 65.7322 64.753 -176.6084 -53.271 -55.3101 63.3285 -173.3341 62.474 179.9419 -62.6625 -57.0058 60.462 177.8576 -176.7301 -59.2622 58.1333 176.6223 -5.5476 0.2986 178.1287 -176.819 3.2284 -0.3261 179.7212 -0.1796 179.7393 -178.293 1.6259 167.2989 -75.3258 47.9027 -14.8139 102.5614 -134.2101 0.2177 -179.9203 -179.8273 0.0346 -179.7858 0.0771 0.295 -179.8421 179.7877 -0.0909 -0.076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.580104 2.497466 0.000000 6.425607 7.791749 1.529950 8.683971 2.476121 2.501343 2.550005 0.000000 3.795833 4.216440 2.603336 5.764823 3.130764 3.183124 1.431187 3.896474 0.000000 6.486986 7.171979 2.591023 8.511219 1.531398 3.958310 3.038127 3.102718 3.501149 0.000000 7.904284 8.646835 2.629588 10.018708 3.092658 1.532769 3.918479 3.058260 4.614964 4.576847 0.000000 3.660333 5.312345 2.530461 5.920876 3.729215 3.448670 1.416527 2.796578 2.465909 3.900981 4.820751 0.000000 2.510031 2.861703 3.877789 4.356635 4.486512 4.425434 2.439865 4.979706 1.420101 4.599902 5.917862 2.798696 0.000000 4.989128 4.734389 3.193018 6.681353 3.123717 3.461255 2.656790 4.686597 1.527702 3.650200 4.617092 3.921451 2.480678 0.000000 2.361264 4.339531 3.840723 4.597382 4.925117 4.626149 2.459112 4.191767 2.863611 4.916040 6.080056 1.402787 2.443065 4.383661 0.000000 1.400074 2.948870 4.371566 3.602584 5.235389 5.028563 2.834095 5.112507 2.478694 5.213181 6.551735 2.429813 1.414717 3.816567 1.411971 0.000000 1.457212 1.250406 6.772144 1.361475 7.462108 7.283033 5.243807 7.621544 4.462102 7.324049 8.809332 4.939831 3.043252 5.323085 3.744154 2.518695 0.000000 3.679366 2.937771 9.251111 1.470530 9.916776 9.718029 7.720837 10.062523 6.913582 9.698690 11.241621 7.329129 5.494484 7.633735 6.036745 4.951919 2.480007 0.000000 7.633219 8.331663 2.139535 9.768257 1.102056 2.801276 3.486290 2.561235 4.167186 2.182915 2.739151 4.518193 5.543318 4.084011 5.811509 6.244753 8.526363 10.990340 0.000000 6.663073 6.943379 2.153037 8.641773 1.097017 2.674850 2.875513 3.404227 2.932915 2.183750 3.210837 4.222623 4.310699 2.416398 5.271748 5.309089 7.328364 9.744441 1.777237 0.000000 6.051886 7.065776 2.133205 8.155490 3.485298 1.103283 2.630586 2.678829 3.441050 4.713777 2.190638 3.174619 4.442340 4.045937 4.251828 4.790320 7.044284 9.425115 3.750856 3.683871 0.000000 6.154093 6.584499 2.148973 8.131880 2.820724 1.099388 2.626200 3.430894 2.773043 4.177955 2.179739 3.785755 3.995674 2.698580 4.757430 4.843834 6.870943 9.262914 3.246775 2.485226 1.777790 0.000000 6.343038 7.892858 2.167877 8.590446 3.442848 2.642325 2.860188 1.098894 4.248818 4.141851 3.241402 2.736365 5.173998 5.203651 4.047296 5.109281 7.610351 9.999399 3.534279 4.247495 2.359164 3.640669 0.000000 7.495308 8.758218 2.143074 9.748904 2.580583 2.780519 3.479905 1.098613 4.714479 3.333431 2.749259 3.887565 5.912524 5.252184 5.285932 6.161360 8.655817 11.111373 2.180741 3.521238 3.152160 3.762073 1.790633 0.000000 6.235509 7.725920 2.163495 8.472472 2.779336 3.464618 2.747144 1.097788 4.081453 2.818240 4.106961 2.709856 5.011847 4.993459 3.996163 4.993681 7.473367 9.866961 2.997926 3.804141 3.632400 4.271503 1.803729 1.792354 0.000000 7.323470 7.759540 3.521579 9.239251 2.147297 4.714489 4.031973 4.069831 4.263919 1.104360 5.131960 4.975599 5.346066 4.066815 5.929087 6.091215 8.031845 10.344134 2.525363 2.466722 5.586940 4.818861 5.141579 4.099928 3.822134 0.000000 5.571034 6.194521 2.859667 7.514699 2.200229 4.261664 2.704801 3.553542 2.902190 1.102195 5.172796 3.481722 3.775310 3.212883 4.246249 4.371669 6.342340 8.672243 3.112222 2.581100 4.890742 4.324252 4.458524 4.058565 3.166509 1.781947 0.000000 6.825026 7.804362 2.932307 8.900406 2.208733 4.397116 3.460037 2.868733 4.224981 1.102714 4.914474 3.983807 5.231117 4.627799 5.046854 5.592885 7.801340 10.155312 2.527223 3.115514 5.022733 4.843048 3.905109 3.036231 2.285162 1.773084 1.791400 0.000000 8.347619 9.334977 2.959337 10.528535 3.511242 2.215462 4.337951 2.801416 5.282153 4.845869 1.102334 4.998874 6.550172 5.488552 6.326560 7.005572 9.376727 11.818279 2.967782 3.915624 2.564839 3.118953 2.855987 2.252250 3.846704 5.450679 5.534733 4.939538 0.000000 8.349037 8.979658 3.543991 10.378417 4.086679 2.137753 4.634603 4.031392 5.176186 5.599711 1.104755 5.505073 6.394118 5.085704 6.662140 7.052340 9.182576 11.551659 3.787468 4.020335 2.492493 2.473158 4.016015 3.778445 5.108791 6.127220 6.126269 5.995806 1.770432 0.000000 8.409525 8.960456 2.957894 10.497193 2.828270 2.213260 4.321724 3.521797 4.856419 4.300958 1.102680 5.398115 6.240107 4.565874 6.666772 7.029336 9.233166 11.675509 2.275159 2.790182 3.127048 2.557129 3.982392 3.044890 4.445207 4.632067 5.015885 4.734706 1.797066 1.771112 0.000000 4.490086 6.330854 2.742081 6.720371 4.008308 3.663822 2.196585 2.380285 3.466766 4.176235 4.827115 1.090353 3.888308 4.841425 2.128906 3.397680 5.854248 8.164762 4.588893 4.706858 3.280837 4.269656 2.092010 3.454535 2.197824 5.280429 3.968351 3.988376 4.759770 5.554791 5.482246 0.000000 2.773045 2.135337 4.768197 4.100482 5.188441 5.190434 3.431998 5.978143 2.172600 5.274148 6.634668 3.889759 1.091164 2.624526 3.424831 2.163613 2.739917 5.009679 6.256509 4.822399 5.275473 4.578711 6.212305 6.859336 6.028957 5.868397 4.403912 6.014575 7.368234 7.030420 6.869579 4.979133 0.000000 4.871340 4.112482 4.235450 6.258817 4.218903 4.362245 3.508185 5.719654 2.156923 4.649339 5.527235 4.612332 2.510520 1.101019 4.789166 3.922193 4.905643 7.047935 5.166952 3.459087 4.827815 3.478940 6.156443 6.326449 6.008226 4.987919 4.089241 5.634826 6.449921 5.857521 5.493908 5.616157 2.187846 0.000000 5.537943 5.239281 3.443762 7.193462 2.879932 4.008232 3.106287 4.849952 2.191224 3.072957 4.989160 4.373774 3.111229 1.106452 4.899215 4.386716 5.851053 8.115064 3.836010 2.141507 4.747676 3.391101 5.557024 5.311834 5.006834 3.253091 2.637702 4.134364 5.803158 5.595999 4.732292 5.227428 3.215238 1.767960 0.000000 5.816867 5.610473 3.086010 7.545686 3.020150 2.900394 2.999478 4.612030 2.230524 3.953002 3.852598 4.351837 3.338808 1.103883 5.009421 4.601274 6.195869 8.499269 3.772433 2.152660 3.603695 1.965591 5.090402 5.014553 5.136329 4.322367 3.807179 4.921822 4.831159 4.192586 3.752227 5.149295 3.531492 1.765004 1.786728 0.000000 2.548306 4.847470 4.706979 4.558103 5.842937 5.482817 3.451801 4.781371 3.956417 5.751383 6.879276 2.177060 3.432569 5.475417 1.092825 2.171533 4.004914 6.028623 6.664622 6.282574 4.981417 5.716823 4.485575 5.874935 4.481740 6.782356 5.103782 5.723321 7.003104 7.447904 7.535776 2.455636 4.323914 5.849661 5.971286 6.091001 0.000000 2.306561 3.222660 8.046181 1.021185 8.902244 8.621035 6.520094 8.599998 6.075137 8.671494 10.147967 5.805925 4.725211 7.160943 4.417053 3.703713 2.046852 2.170338 9.922423 8.948667 8.202416 8.388996 8.424918 9.688146 8.334396 9.470259 7.704762 8.942557 10.560626 10.535085 10.694482 6.475546 4.687360 6.867899 7.679052 8.005219 4.139402 0.000000 4.281400 3.684281 9.858100 2.128771 10.632607 10.200554 8.339066 10.646558 7.573101 10.521115 11.715669 7.893875 6.166712 8.315500 6.584340 5.571699 3.199449 1.104019 11.685387 10.454905 9.815626 9.745311 10.486284 11.703867 10.514193 11.211860 9.527453 10.971504 12.284830 11.944816 12.217100 8.688707 5.711590 7.709837 8.893876 9.103283 6.499092 2.568139 0.000000 3.959283 2.493849 9.164084 2.097809 9.715092 9.576002 7.667474 10.115745 6.691557 9.532709 11.075000 7.477709 5.304390 7.205073 6.289013 5.048897 2.547790 1.100561 10.799735 9.428540 9.377072 9.013344 10.130406 11.125159 9.974513 10.096817 8.505957 10.094554 11.736344 11.357503 11.432825 8.402027 4.627526 6.500553 7.662123 8.062143 6.464464 3.025016 1.792787 0.000000 4.283855 3.693669 9.885151 2.128294 10.478938 10.480258 8.350401 10.633589 7.585302 10.113109 12.007355 7.903467 6.176330 8.320267 6.590805 5.578154 3.204609 1.103928 11.560873 10.353514 10.220961 10.065539 10.614897 11.686247 10.336595 10.721724 9.053022 10.515072 12.550947 12.385100 12.409436 8.698474 5.720199 7.769738 8.692434 9.249604 6.503076 2.563409 1.799290 1.793016 0.000000 0.9985309 0.1719090 0.1658933 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10454 LenP2D= 33354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.483903669653 -805.441718662724 0.042185006930 -805.759271631166 -0.317552968442 -805.600341819882 0.158929811284 -805.864560945855 -0.264219125972 -805.904500672172 -0.039939726318 -805.905440920414 -0.000940248241 -805.905702214041 -0.000261293627 -805.905724355959 -0.000022141918 -805.905727726321 -0.000003370362 -805.905812524999 -0.000084798678 -805.905812782424 -0.000000257425 -805.905812800390 -0.000000017967 -805.905813011301 -0.000000210910 -805.905813032736 -0.000000021435 -805.905813033042 -0.000000000306 -805.905813033132 -0.000000000090 -805.905813033122 0.000000000010 -805.905813033 18 8.032719357671e+02 -4.666087622316e+03 1.653290688747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27487916e+00 1.67393687e-01 -4.11761663e-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 8 8 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 -0.025751929 0.015430766 -0.017040416 0.017938067 -0.021379094 0.026663624 -0.010774452 0.011916459 0.005900670 0.029509953 0.005907912 -0.009261376 0.011488786 -0.043691885 0.006406777 0.016913379 -0.012144086 -0.032856061 0.065001553 -0.017586065 -0.005145923 0.016328898 -0.007249184 0.008479110 -0.000776960 0.026217887 0.013968110 -0.007787460 -0.006062421 0.017807186 0.018282889 0.017982776 -0.001441762 -0.041126242 -0.017280915 -0.028423943 -0.008265861 0.008427897 0.003009754 -0.023914667 0.031318663 0.019689886 -0.007421580 -0.007241478 -0.009241270 0.025306564 -0.002528389 0.002882464 -0.046929409 0.006358022 -0.005569392 -0.005759131 0.000782294 -0.000694534 0.005978101 0.002130241 -0.003568277 -0.006189130 0.009536748 -0.005262756 -0.002671965 -0.000724083 -0.004866880 -0.007916836 0.000759123 0.009772412 -0.002475710 0.000623099 -0.000956644 0.004841328 0.002822644 0.000646070 -0.004761502 0.003394082 -0.001305657 0.001307167 -0.000525789 0.005361614 -0.005784364 0.000918067 -0.001833147 0.001188596 -0.004348820 -0.003305547 0.000261815 -0.005360215 -0.001527995 0.002607142 0.004812345 -0.002137969 0.001977245 -0.001380063 0.004879894 0.006729756 -0.001804030 0.000793065 -0.002823955 0.003492218 0.002291080 -0.003595123 0.006012902 0.001975838 -0.002443014 0.002813249 0.006637658 0.007123716 -0.007503505 -0.005130118 -0.004439244 -0.001888349 -0.002009457 0.000926605 0.003399669 -0.004467921 -0.007496340 0.002289131 0.006744991 0.003351817 -0.001981885 0.002312372 -0.007958501 -0.006665943 -0.000175530 0.065001553 0.013909450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.958684915137 -805.958735132971 -0.000050217833 -805.958735262780 -0.000000129809 -805.958735315242 -0.000000052462 -805.958735409990 -0.000000094748 -805.958735418330 -0.000000008339 -805.958735418646 -0.000000000316 -805.958735418676 -0.000000000030 -805.958735418673 0.000000000003 -805.958735419 9 8.019051734707e+02 -4.581660411053e+03 1.612105269980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.916992 -18.849379 -14.267143 -14.131556 -10.149895 -10.092795 -10.092079 -10.089509 -10.088095 -10.085724 -10.059297 -10.044279 -10.031791 -10.030077 -10.025953 -10.023093 -10.020585 -10.014631 -1.115275 -1.060230 -1.043775 -0.954828 -0.911037 -0.852451 -0.843578 -0.832085 -0.813529 -0.787052 -0.755583 -0.749230 -0.724592 -0.700833 -0.682722 -0.663883 -0.638359 -0.622282 -0.615152 -0.603201 -0.591782 -0.558683 -0.552432 -0.541729 -0.526475 -0.519979 -0.518328 -0.510898 -0.508596 -0.503284 -0.498884 -0.491597 -0.488359 -0.486997 -0.483326 -0.475833 -0.468342 -0.466253 -0.463061 -0.450397 -0.445451 -0.443183 -0.439000 -0.434889 -0.419625 -0.403765 -0.351441 -0.332265 -0.331318 -0.314740 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0.895369 0.923031 0.943024 0.958800 0.964291 0.970328 0.976814 0.979531 0.982041 0.988731 0.996662 1.006008 1.029674 1.041905 1.066684 1.070590 1.081412 1.102202 1.106578 1.127257 1.135260 1.172052 1.195839 1.246548 1.267324 1.283936 1.313297 1.367198 1.495241 1.605624 1.638581 22.180677 22.268912 22.369968 22.408913 22.432125 22.442955 22.458993 22.466874 22.492978 22.500108 22.520472 22.554057 22.605410 22.672754 31.364673 31.377129 41.422864 41.433960 29.115259 29.117208 22.049888 22.045982 15.959826 15.956473 15.957570 15.957374 15.955989 15.955318 15.955759 15.953738 15.956219 15.953398 15.956069 15.952480 15.955036 15.957954 2.456868 1.766001 2.738669 2.062299 1.559096 1.404051 1.423076 1.596897 1.602023 1.554776 1.492190 1.601017 1.400117 1.581801 1.479648 1.584163 1.633569 1.442621 1.342574 1.191985 1.315952 1.104760 1.152731 1.234553 1.249284 1.390397 1.431551 1.241870 1.269040 1.417064 1.311808 1.245971 1.589828 1.449711 1.244962 1.185569 1.307575 1.300233 1.225006 1.171196 1.426938 1.238528 1.242488 1.412858 2.127375 1.666676 1.186160 1.828973 2.476573 1.881974 1.609633 1.473676 2.019793 2.375502 1.679097 1.546084 1.630943 1.663237 2.117989 1.353932 1.443237 1.268713 1.391349 1.439750 1.313678 1.289966 1.574266 1.278414 1.482021 1.137278 1.256529 1.422910 1.188734 1.242174 1.212061 1.262553 1.249539 1.561759 1.349400 1.303587 1.195624 1.405311 1.226104 1.406673 0.906864 1.350168 1.365166 1.660037 1.347071 1.252361 1.211272 1.423082 1.459136 1.667073 1.531743 1.420946 1.610302 1.634921 1.535510 1.594657 1.717489 1.845079 1.748936 1.932281 1.511148 1.405835 1.952841 1.709992 2.078723 2.405269 1.841811 1.842644 2.352066 1.721051 1.591825 1.801555 1.791157 1.820285 1.980995 2.053225 1.862931 1.966768 2.173711 1.753933 1.854178 1.906706 2.083410 2.186820 1.878297 2.176101 2.131848 2.461280 2.256745 2.959521 2.376209 2.342141 2.294611 2.239922 2.170410 2.432027 2.414220 2.442595 2.282132 2.570721 2.465648 2.661468 2.942821 2.944860 2.606949 2.801886 3.037414 3.011299 3.034829 2.944611 2.937083 2.828712 2.998911 2.858086 2.923504 2.869023 2.657336 2.573214 2.674787 2.780644 2.689470 2.644769 2.768221 2.584053 2.689956 2.692612 2.668079 2.687021 2.632705 2.671746 2.777346 2.654777 2.810196 2.922246 2.733136 2.859747 2.947340 2.706350 3.131181 2.987700 3.079163 3.283130 3.035545 4.502340 4.894332 5.372769 57.405819 57.395147 57.400870 57.409040 57.405664 57.403763 57.392598 57.407524 57.383647 57.384589 57.389410 57.400046 57.400065 57.386519 80.068190 80.071034 105.845239 105.845210 8.019051734707D+02 PT9604S 2017-05-13T15:07:33.000+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 O O 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 -0.307206 -0.244434 -0.195890 -0.366989 -0.358238 -0.348265 0.361932 -0.678353 0.398414 -0.725248 -0.740421 -0.301494 -0.494443 -0.872534 -0.446440 0.417713 0.265706 -0.608049 0.268970 0.299947 0.271236 0.294497 0.278385 0.280508 0.286120 0.266099 0.271259 0.238733 0.254413 0.271323 0.251542 0.278989 0.278714 0.274910 0.276741 0.228426 0.275352 0.337207 0.243253 0.273628 0.243984 1.00000 -10.09280 -10.09208 -10.08951 -10.08810 -10.08572 -10.05930 -10.04428 -10.03179 -10.03008 -10.02595 -10.02309 -10.02059 -10.01463 -1.11527 -1.06023 -1.04377 -0.95483 -0.91104 -0.85245 -0.84358 -0.83208 -0.81353 -0.78705 -0.75558 -0.74923 -0.72459 -0.70083 -0.68272 -0.66388 -0.63836 -0.62228 -0.61515 -0.60320 -0.59178 -0.55868 -0.55243 -0.54173 -0.52648 -0.51998 -0.51833 -0.51090 -0.50860 -0.50328 -0.49888 -0.49160 -0.48836 -0.48700 -0.48333 -0.47583 -0.46834 -0.46625 -0.46306 -0.45040 -0.44545 -0.44318 -0.43900 -0.43489 -0.41962 -0.40376 -0.35144 -0.33227 -0.33132 -0.31474 -0.17019 -0.16589 -0.11024 -0.10353 -0.07565 -0.07268 -0.06734 -0.06489 -0.05012 -0.04589 -0.04003 -0.03256 -0.02456 -0.02078 -0.01687 -0.00841 0.00001 0.00571 0.00940 0.01290 0.02281 0.02543 0.03133 0.04045 0.04596 0.04792 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22.50011 22.52047 22.55406 22.60541 22.67275 31.36467 31.37713 41.42286 41.43396 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.91699 -18.84938 -14.26714 -14.13156 -10.14990 -10.09280 -10.09208 -10.08951 -10.08810 -10.08572 -10.05930 -10.04428 -10.03179 -10.03008 -10.02595 -10.02309 -10.02059 -10.01463 -1.11527 -1.06023 -1.04377 -0.95483 -0.91104 -0.85245 -0.84358 -0.83208 -0.81353 -0.78705 -0.75558 -0.74923 -0.72459 -0.70083 -0.68272 -0.66388 -0.63836 -0.62228 -0.61515 -0.60320 -0.59178 -0.55868 -0.55243 -0.54173 -0.52648 -0.51998 -0.51833 -0.51090 -0.50860 -0.50328 -0.49888 -0.49160 -0.48836 -0.48700 -0.48333 -0.47583 -0.46834 -0.46625 -0.46306 -0.45040 -0.44545 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85938 0.94412 0.89497 0.99211 1.22646 1.22294 0.20240 0.42887 0.42312 1.13252 0.85919 0.97466 0.85303 1.26887 1.06702 1.05077 0.42362 0.33562 0.29575 1.15952 0.83070 0.82314 0.87262 0.98250 0.98851 0.99288 0.21389 0.17491 0.18193 1.15909 0.83127 0.82303 0.69587 0.95016 1.10561 1.06969 0.08362 0.34782 0.29616 1.17439 0.81407 0.73760 0.65401 0.91888 0.95312 0.73735 0.15661 0.13025 0.05243 1.17442 0.81404 0.73852 0.64391 0.91550 0.74495 0.93809 0.07384 0.07453 0.20602 1.17437 0.81388 0.74830 0.40516 0.72422 0.91245 0.92402 -0.17744 0.08623 0.04328 1.17428 0.81416 0.73654 0.73065 0.94017 0.84674 0.88972 0.21865 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0.50226 0.22826 0.50941 0.24460 0.51766 0.22298 0.50169 0.17453 0.50879 0.20942 0.50760 0.23738 0.51304 0.26990 0.50872 0.21217 0.48702 0.16760 0.50925 0.24261 0.50475 0.22109 0.50926 0.24272 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 O O 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 -0.326667 -0.261058 -0.220593 -0.362340 -0.328699 -0.323805 0.345527 -0.638555 0.387643 -0.695735 -0.705097 -0.296840 -0.493263 -0.849245 -0.466440 0.382447 0.307549 -0.600923 0.255014 0.288542 0.272505 0.263473 0.266588 0.267479 0.281896 0.262369 0.256329 0.238747 0.245877 0.269481 0.245990 0.259357 0.323786 0.281786 0.255023 0.217064 0.279111 0.345376 0.248135 0.274155 0.248012 1.00000 3.08874513e+00 -8.39363860e-01 -6.04364464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8508 -2.1334 -1.5361 8.2793 -18.2560 -98.6847 -96.0521 -0.8797 6.8071 2.5080 52.7416 -27.6871 -25.0545 -0.8797 6.8071 2.5080 -119.6070 6.9726 -22.3517 23.1174 -4.9705 -52.0736 18.2684 -7.3894 -14.2420 -3.0800 -4490.5501 -769.4103 -806.6534 188.7748 67.3715 238.8718 -54.6166 6.4530 -51.5612 -1207.9668 -1223.3525 -243.9705 -42.8369 -7.7532 76.4532 0 -805.9587354 4.622E-9 2.464E-5 39.2120989,-20.5847012,-18.6273977,-0.654035,5.0608943,1.8646071 C01 [X(C14H23N2O2)] 2.9948698 -0.765789 -0.7523061 @ 0.000033935 -0.000018396 -0.000033421 0.000014672 0.000012835 0.000040051 0.000036236 0.000063693 0.000046197 0.000041770 -0.000022603 0.000016362 0.000000905 -0.000028474 -0.000010549 -0.000006426 -0.000035939 0.000005283 0.000001682 0.000061253 0.000071720 -0.000011580 -0.000034351 -0.000011346 0.000048421 -0.000012161 -0.000044023 0.000001107 0.000023525 -0.000017666 0.000007106 -0.000014380 -0.000005702 -0.000046572 -0.000014618 -0.000064002 0.000013173 0.000022613 0.000016057 -0.000027033 -0.000057359 0.000033774 0.000037795 -0.000017374 -0.000018944 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AuxInfo=1/0/N:10,11,14,18,8,5,6,15,12,13,9,16,7,17,4,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.1/rA:41OO1N4NCCC3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s7;s5;s6;s7;s9;s9;s12;s1s13s15;s1s2s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000046952 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 1 1 AuxInfo=1/0/N:10,11,14,18,8,5,6,15,12,13,9,16,7,17,4,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.1/rA:41OO1N4NCCC3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s7;s5;s6;s7;s9;s9;s12;s1s13s15;s1s2s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5720.inp" -scrdir="/scratch/" chk=000046952-Freq.chk nprocshared=4 mem=3GB #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 000046952 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 16 16 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000477 0.000083 0.100870 0.025552 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.228611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.6912523008 226 524 226 68 68 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 41 41 41 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 0 228.16199999999986 AuxInfo=1/0/N:10,11,14,18,8,5,6,15,12,13,9,16,7,17,4,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.1/rA:41OO1N4NCCC3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s7;s5;s6;s7;s9;s9;s12;s1s13s15;s1s2s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400972 0.000000 5.764054 6.738965 0.000000 2.261117 2.354104 7.961636 0.000000 6.614158 7.251935 1.560516 8.714545 0.000000 6.375453 7.161071 1.568354 8.486537 2.575638 0.000000 4.229703 5.281530 1.540445 6.423138 2.580105 2.497466 0.000000 6.425607 7.791748 1.529949 8.683971 2.476120 2.501343 2.550005 0.000000 3.795833 4.216440 2.603336 5.764823 3.130764 3.183124 1.431187 3.896474 0.000000 6.486986 7.171979 2.591022 8.511218 1.531398 3.958309 3.038127 3.102717 3.501149 0.000000 7.904284 8.646835 2.629588 10.018708 3.092657 1.532769 3.918480 3.058260 4.614964 4.576846 0.000000 3.660334 5.312345 2.530461 5.920876 3.729215 3.448669 1.416527 2.796577 2.465909 3.900981 4.820751 0.000000 2.510032 2.861703 3.877789 4.356634 4.486512 4.425434 2.439865 4.979705 1.420100 4.599902 5.917862 2.798696 0.000000 4.989128 4.734388 3.193019 6.681352 3.123718 3.461256 2.656790 4.686597 1.527702 3.650200 4.617092 3.921451 2.480678 0.000000 2.361264 4.339531 3.840724 4.597381 4.925117 4.626149 2.459112 4.191767 2.863610 4.916040 6.080056 1.402788 2.443064 4.383661 0.000000 1.400074 2.948870 4.371566 3.602584 5.235390 5.028563 2.834095 5.112506 2.478693 5.213181 6.551735 2.429814 1.414716 3.816566 1.411970 0.000000 1.457213 1.250406 6.772144 1.361475 7.462109 7.283033 5.243807 7.621544 4.462102 7.324049 8.809332 4.939832 3.043253 5.323085 3.744154 2.518696 0.000000 3.679366 2.937771 9.251111 1.470530 9.916776 9.718029 7.720836 10.062523 6.913582 9.698690 11.241621 7.329129 5.494483 7.633734 6.036744 4.951919 2.480006 0.000000 7.633219 8.331663 2.139535 9.768256 1.102055 2.801276 3.486290 2.561236 4.167186 2.182914 2.739151 4.518193 5.543318 4.084011 5.811509 6.244753 8.526363 10.990340 0.000000 6.663074 6.943379 2.153037 8.641773 1.097017 2.674850 2.875513 3.404226 2.932915 2.183749 3.210836 4.222623 4.310700 2.416398 5.271748 5.309089 7.328364 9.744441 1.777237 0.000000 6.051886 7.065776 2.133206 8.155489 3.485298 1.103283 2.630587 2.678830 3.441050 4.713777 2.190638 3.174619 4.442339 4.045937 4.251828 4.790320 7.044284 9.425115 3.750857 3.683871 0.000000 6.154093 6.584499 2.148973 8.131879 2.820724 1.099388 2.626201 3.430894 2.773042 4.177954 2.179739 3.785754 3.995674 2.698580 4.757430 4.843834 6.870943 9.262913 3.246775 2.485226 1.777790 0.000000 6.343038 7.892858 2.167877 8.590446 3.442848 2.642325 2.860188 1.098895 4.248818 4.141851 3.241402 2.736364 5.173998 5.203651 4.047297 5.109281 7.610351 9.999399 3.534279 4.247495 2.359165 3.640669 0.000000 7.495308 8.758218 2.143074 9.748903 2.580583 2.780519 3.479905 1.098614 4.714479 3.333431 2.749259 3.887564 5.912524 5.252185 5.285932 6.161360 8.655817 11.111373 2.180742 3.521238 3.152161 3.762073 1.790633 0.000000 6.235509 7.725920 2.163495 8.472472 2.779336 3.464618 2.747144 1.097788 4.081453 2.818240 4.106961 2.709855 5.011846 4.993460 3.996163 4.993680 7.473367 9.866961 2.997926 3.804141 3.632401 4.271503 1.803729 1.792354 0.000000 7.323470 7.759540 3.521579 9.239250 2.147297 4.714489 4.031973 4.069830 4.263919 1.104360 5.131960 4.975598 5.346066 4.066815 5.929087 6.091215 8.031845 10.344133 2.525363 2.466722 5.586940 4.818860 5.141579 4.099928 3.822134 0.000000 5.571034 6.194520 2.859667 7.514698 2.200229 4.261664 2.704801 3.553542 2.902190 1.102195 5.172795 3.481721 3.775310 3.212883 4.246249 4.371669 6.342340 8.672243 3.112221 2.581100 4.890742 4.324251 4.458524 4.058565 3.166509 1.781947 0.000000 6.825026 7.804362 2.932307 8.900406 2.208733 4.397116 3.460036 2.868732 4.224981 1.102715 4.914474 3.983806 5.231117 4.627799 5.046854 5.592885 7.801340 10.155312 2.527223 3.115513 5.022733 4.843047 3.905109 3.036230 2.285161 1.773084 1.791400 0.000000 8.347619 9.334977 2.959336 10.528535 3.511241 2.215462 4.337952 2.801417 5.282153 4.845868 1.102334 4.998874 6.550172 5.488552 6.326561 7.005572 9.376727 11.818279 2.967782 3.915623 2.564840 3.118953 2.855987 2.252250 3.846704 5.450678 5.534733 4.939537 0.000000 8.349037 8.979657 3.543990 10.378416 4.086678 2.137753 4.634603 4.031392 5.176185 5.599710 1.104755 5.505073 6.394118 5.085704 6.662140 7.052340 9.182576 11.551658 3.787468 4.020335 2.492493 2.473158 4.016015 3.778444 5.108791 6.127220 6.126268 5.995805 1.770431 0.000000 8.409526 8.960457 2.957894 10.497193 2.828270 2.213261 4.321724 3.521797 4.856420 4.300958 1.102679 5.398115 6.240107 4.565875 6.666772 7.029337 9.233167 11.675509 2.275159 2.790182 3.127049 2.557129 3.982392 3.044890 4.445208 4.632068 5.015885 4.734707 1.797066 1.771112 0.000000 4.490086 6.330854 2.742082 6.720370 4.008309 3.663822 2.196585 2.380285 3.466766 4.176236 4.827116 1.090352 3.888307 4.841425 2.128906 3.397680 5.854248 8.164761 4.588894 4.706858 3.280837 4.269655 2.092011 3.454536 2.197825 5.280430 3.968352 3.988377 4.759770 5.554790 5.482246 0.000000 2.773046 2.135337 4.768198 4.100482 5.188442 5.190435 3.431998 5.978143 2.172600 5.274148 6.634668 3.889759 1.091165 2.624526 3.424830 2.163613 2.739917 5.009679 6.256509 4.822399 5.275473 4.578711 6.212305 6.859337 6.028957 5.868396 4.403911 6.014575 7.368234 7.030420 6.869580 4.979133 0.000000 4.871340 4.112482 4.235450 6.258816 4.218904 4.362245 3.508185 5.719654 2.156924 4.649339 5.527235 4.612333 2.510520 1.101019 4.789165 3.922192 4.905643 7.047935 5.166952 3.459088 4.827815 3.478940 6.156444 6.326450 6.008226 4.987919 4.089241 5.634826 6.449921 5.857521 5.493909 5.616157 2.187846 0.000000 5.537943 5.239282 3.443762 7.193461 2.879933 4.008232 3.106287 4.849951 2.191224 3.072956 4.989160 4.373774 3.111229 1.106452 4.899215 4.386716 5.851053 8.115064 3.836010 2.141507 4.747675 3.391100 5.557024 5.311834 5.006833 3.253091 2.637702 4.134363 5.803157 5.595999 4.732292 5.227428 3.215238 1.767961 0.000000 5.816868 5.610474 3.086011 7.545686 3.020151 2.900395 2.999479 4.612030 2.230525 3.953002 3.852598 4.351838 3.338808 1.103883 5.009421 4.601274 6.195869 8.499269 3.772433 2.152660 3.603696 1.965591 5.090402 5.014554 5.136330 4.322367 3.807178 4.921822 4.831159 4.192586 3.752227 5.149295 3.531492 1.765004 1.786727 0.000000 2.548305 4.847469 4.706978 4.558102 5.842937 5.482817 3.451800 4.781371 3.956416 5.751383 6.879276 2.177060 3.432568 5.475416 1.092824 2.171532 4.004914 6.028622 6.664622 6.282573 4.981417 5.716823 4.485575 5.874935 4.481740 6.782355 5.103782 5.723320 7.003104 7.447903 7.535776 2.455636 4.323913 5.849660 5.971285 6.091000 0.000000 2.306561 3.222660 8.046181 1.021185 8.902244 8.621035 6.520093 8.599997 6.075136 8.671494 10.147967 5.805925 4.725210 7.160942 4.417053 3.703713 2.046852 2.170338 9.922423 8.948666 8.202415 8.388996 8.424918 9.688146 8.334396 9.470258 7.704762 8.942557 10.560626 10.535084 10.694482 6.475545 4.687360 6.867899 7.679052 8.005218 4.139401 0.000000 4.281399 3.684281 9.858100 2.128771 10.632607 10.200554 8.339065 10.646557 7.573100 10.521115 11.715669 7.893875 6.166711 8.315499 6.584340 5.571699 3.199449 1.104019 11.685387 10.454904 9.815625 9.745310 10.486284 11.703867 10.514193 11.211859 9.527453 10.971504 12.284830 11.944816 12.217100 8.688706 5.711590 7.709836 8.893875 9.103282 6.499091 2.568139 0.000000 3.959283 2.493849 9.164084 2.097810 9.715092 9.576002 7.667473 10.115745 6.691557 9.532709 11.075000 7.477710 5.304390 7.205072 6.289013 5.048897 2.547790 1.100561 10.799735 9.428540 9.377072 9.013344 10.130406 11.125159 9.974513 10.096817 8.505957 10.094554 11.736344 11.357503 11.432825 8.402027 4.627526 6.500552 7.662124 8.062143 6.464464 3.025016 1.792787 0.000000 4.283856 3.693669 9.885152 2.128294 10.478939 10.480258 8.350401 10.633589 7.585302 10.113110 12.007356 7.903468 6.176330 8.320267 6.590805 5.578154 3.204609 1.103928 11.560874 10.353515 10.220961 10.065539 10.614898 11.686248 10.336595 10.721724 9.053022 10.515072 12.550947 12.385100 12.409437 8.698474 5.720199 7.769738 8.692435 9.249604 6.503076 2.563409 1.799290 1.793016 0.000000 C14H23N2O2(1+) 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 0 228.16199999999986 AuxInfo=1/0/N:10,11,14,18,8,5,6,15,12,13,9,16,7,17,4,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.1/rA:41OO1N4NCCC3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s7;s5;s6;s7;s9;s9;s12;s1s13s15;s1s2s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9985310 0.1719090 0.1658933 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= 11935 NPrTT= 59787 LenC2= 10454 LenP2D= 33354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.549148964394 -805.453021006466 0.096127957928 -805.785380075459 -0.332359068993 -805.679400355007 0.105979720453 -805.920002538215 -0.240602183208 -805.956482731499 -0.036480193284 -805.957966915685 -0.001484184186 -805.958463514250 -0.000496598565 -805.958498115106 -0.000034600856 -805.958501347972 -0.000003232866 -805.958702450301 -0.000201102329 -805.958702610858 -0.000000160557 -805.958702797948 -0.000000187090 -805.958702935168 -0.000000137220 -805.958702970526 -0.000000035358 -805.958702971489 -0.000000000963 -805.958702971621 -0.000000000132 -805.958702971626 -0.000000000005 -805.958702972 18 8.019054539987e+02 -4.581660810107e+03 1.612105400836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860119. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.67D+02 9.24D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 9.33D+01 2.23D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.88D-01 6.30D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.51D-05 1.04D-03. 57 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.92D-09 9.43D-06. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.25D-13 7.65D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.26D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.294 5.523 159.683 -1.223 -2.499 116.465 383.332 19.816 327.988 -0.274 -10.921 178.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2989S 2017-05-13T15:20:18.000+02:00 -18.91699 -18.84936 -14.26713 -14.13155 -10.14989 -10.09280 -10.09207 -10.08950 -10.08810 -10.08572 -10.05930 -10.04429 -10.03179 -10.03008 -10.02595 -10.02309 -10.02059 -10.01463 -1.11527 -1.06023 -1.04377 -0.95482 -0.91104 -0.85244 -0.84358 -0.83209 -0.81353 -0.78705 -0.75558 -0.74923 -0.72459 -0.70083 -0.68273 -0.66388 -0.63836 -0.62228 -0.61515 -0.60319 -0.59178 -0.55868 -0.55243 -0.54173 -0.52647 -0.51998 -0.51833 -0.51090 -0.50860 -0.50328 -0.49888 -0.49160 -0.48836 -0.48700 -0.48332 -0.47583 -0.46834 -0.46625 -0.46306 -0.45039 -0.44545 -0.44318 -0.43900 -0.43489 -0.41962 -0.40376 -0.35144 -0.33226 -0.33131 -0.31474 -0.17019 -0.16589 -0.11023 -0.10353 -0.07564 -0.07268 -0.06734 -0.06489 -0.05011 -0.04588 -0.04003 -0.03256 -0.02456 -0.02078 -0.01687 -0.00840 0.00001 0.00571 0.00942 0.01291 0.02281 0.02544 0.03132 0.04045 0.04596 0.04791 0.04982 0.05698 0.06151 0.06400 0.06830 0.07193 0.07523 0.08564 0.09137 0.09464 0.09539 0.10524 0.11909 0.12407 0.13678 0.14293 0.14514 0.14970 0.15857 0.16375 0.17214 0.18037 0.18544 0.18617 0.19698 0.20354 0.20469 0.21308 0.21594 0.22652 0.22856 0.23480 0.24691 0.25464 0.25946 0.26348 0.26931 0.27806 0.28358 0.28982 0.29459 0.30535 0.30809 0.32242 0.32342 0.34992 0.36738 0.36900 0.37275 0.37781 0.39515 0.40047 0.41357 0.44495 0.44801 0.45608 0.46597 0.48504 0.51040 0.51161 0.52845 0.53634 0.55836 0.59477 0.60547 0.63710 0.64064 0.64740 0.70957 0.71418 0.74281 0.75245 0.75531 0.77594 0.79042 0.79923 0.80312 0.81638 0.84008 0.84187 0.85642 0.87007 0.88306 0.89537 0.92303 0.94302 0.95880 0.96430 0.97033 0.97681 0.97953 0.98203 0.98874 0.99665 1.00600 1.02967 1.04190 1.06669 1.07059 1.08141 1.10221 1.10659 1.12725 1.13526 1.17206 1.19585 1.24653 1.26733 1.28393 1.31330 1.36720 1.49526 1.60562 1.63860 22.18067 22.26892 22.36997 22.40892 22.43213 22.44295 22.45899 22.46687 22.49298 22.50011 22.52047 22.55406 22.60541 22.67275 31.36468 31.37714 41.42287 41.43397 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 O O 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 -0.326709 -0.261143 -0.220597 -0.362336 -0.328334 -0.323600 0.345438 -0.638559 0.387458 -0.695707 -0.705116 -0.296796 -0.493324 -0.849138 -0.466400 0.382523 0.307698 -0.600990 0.254947 0.288432 0.272457 0.263429 0.266596 0.267449 0.281876 0.262337 0.256294 0.238689 0.245861 0.269470 0.245994 0.259373 0.323772 0.281779 0.254982 0.217056 0.279126 0.345362 0.248148 0.274172 0.248031 1.00000 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 O O N N C C C C C C C C C C C C C C -0.326709 -0.261143 -0.220597 -0.016974 0.215045 0.212286 0.345438 0.177361 0.387458 0.061613 0.056209 -0.037423 -0.169552 -0.095321 -0.187275 0.382523 0.307698 0.169362 1.00000 3.03755548e+00 -9.45447773e-01 -5.93337982e-03 2.54293683e+02 5.52315846e+00 1.59682883e+02 -1.22259181e+00 -2.49874709e+00 1.16465474e+02 -23.8659 -3.2584 0.0005 0.0006 0.0007 6.0811 20.9411 30.6252 49.8482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2159 30.5888 49.6289 77.2956 80.8102 87.8961 101.6366 103.6380 167.7116 171.0478 190.1356 211.4939 215.7577 223.4650 232.2379 246.0839 273.6306 305.4603 327.7148 335.9298 339.9228 358.5153 387.5257 401.6764 413.7852 457.7910 489.0067 499.5138 546.7704 579.1041 583.9631 618.4077 647.7977 669.6050 677.7235 710.7793 733.3946 770.8531 785.3691 805.1835 815.2203 842.4603 854.2006 920.2839 934.5979 951.7202 953.9876 1004.7479 1007.2083 1013.0638 1041.3403 1049.1703 1060.7744 1072.0680 1094.9719 1105.2635 1125.4835 1140.0117 1149.3175 1160.2078 1176.2519 1186.0539 1193.9313 1205.4057 1244.8432 1284.9079 1303.3454 1314.7721 1358.1699 1363.2723 1374.6939 1397.4269 1405.5266 1410.9917 1412.1581 1430.5404 1436.2586 1457.1033 1459.5630 1464.3965 1469.5188 1476.0648 1481.6236 1481.8366 1482.8586 1489.0292 1492.8248 1496.9340 1501.0909 1510.6628 1513.1606 1585.2046 1608.4133 1728.8709 2985.3119 2998.9479 3005.5091 3006.2620 3042.7730 3047.4951 3057.7888 3064.4320 3085.2437 3093.8431 3095.3816 3101.2563 3105.6522 3109.7075 3128.0714 3134.2979 3145.2198 3154.5981 3165.0452 3176.0262 3188.6427 3197.9859 3568.2587 5.2662 3.7866 3.4093 2.6507 3.4666 1.1199 1.9763 2.9535 2.7821 3.0687 1.4474 2.3382 1.2626 3.2930 2.2931 3.4129 1.3746 2.5409 3.5595 1.7320 2.5999 2.9091 2.5189 2.8738 3.5436 2.7932 3.2588 3.0781 4.7766 3.5510 3.1636 1.1441 4.4130 6.6566 11.2255 3.9379 5.4750 1.9695 1.3282 1.4363 1.4150 2.1866 4.3611 1.3627 2.6163 1.3410 3.6048 1.7659 2.2155 2.1130 1.5383 3.2905 5.6013 1.6679 1.9443 1.5865 1.2886 1.7016 1.7582 1.8841 1.8536 1.8777 1.8475 1.5159 3.2737 1.1338 1.3181 1.3612 1.2919 1.3371 5.4374 3.0983 1.2120 1.2007 1.1980 1.1501 1.1592 1.3169 1.2353 1.0634 1.0697 1.1110 1.0638 1.1321 1.0498 1.3516 1.0813 1.0540 1.0632 1.1450 1.3780 7.3277 5.9839 9.7046 1.0409 1.0348 1.0374 1.0376 1.0340 1.0645 1.0661 1.0961 1.1033 1.0970 1.0989 1.0966 1.1004 1.0989 1.1000 1.1025 1.1006 1.1040 1.1050 1.0897 1.0927 1.0950 1.0775 0.0013 0.0021 0.0049 0.0093 0.0133 0.0051 0.0120 0.0187 0.0461 0.0529 0.0308 0.0616 0.0346 0.0969 0.0729 0.1218 0.0606 0.1397 0.2252 0.1152 0.1770 0.2203 0.2229 0.2732 0.3575 0.3449 0.4591 0.4525 0.8414 0.7016 0.6356 0.2578 1.0911 1.7585 3.0378 1.1722 1.7350 0.6895 0.4827 0.5486 0.5540 0.9143 1.8749 0.6800 1.3464 0.7157 1.9329 1.0503 1.3242 1.2777 0.9828 2.1341 3.7135 1.1295 1.3735 1.1419 0.9617 1.3029 1.3684 1.4943 1.5110 1.5562 1.5516 1.2978 2.9890 1.1028 1.3193 1.3863 1.4041 1.4641 6.0542 3.5648 1.4106 1.4084 1.4076 1.3867 1.4089 1.6473 1.5505 1.3436 1.3610 1.4262 1.3758 1.4647 1.3601 1.7657 1.4198 1.3916 1.4115 1.5396 1.8590 10.8490 9.1207 17.0905 5.4658 5.4833 5.5211 5.5251 5.6406 5.8246 5.8732 6.0648 6.1874 6.1864 6.2033 6.2143 6.2533 6.2612 6.3418 6.3816 6.4147 6.4733 6.5217 6.4762 6.5456 6.5980 8.0834 3.1011 5.8587 1.1698 0.1476 0.8797 0.6414 0.5088 4.1843 0.8750 0.3702 0.1309 0.1769 0.4762 0.6596 2.2298 1.8635 0.4177 1.3599 8.6642 0.7574 15.4866 1.0399 1.4830 3.6271 5.2075 8.1325 1.9686 3.6831 0.2724 4.9988 2.1140 134.7992 2.9278 9.0667 33.3308 0.3987 7.8655 11.6081 14.4010 9.2610 20.1124 34.1532 105.5057 23.4563 14.2393 0.3999 24.7603 9.5238 32.9276 37.6499 16.8890 126.0271 248.4522 1.5657 9.0477 0.3804 0.1247 105.9540 122.8244 99.9317 118.2591 65.7567 28.6091 38.0186 80.0341 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