Gaussian 09 GINC-KIMIK2034 CBGUSER 000232638 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10595.inp" -scrdir="/scratch/" chk=000232638.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232638 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 16 16 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 19 20 12 14 9 21 21 6 7 25 16 46 47 10 11 22 9 23 24 12 13 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 16 19 18 20 21 18 40 41 42 43 20 44 45 1.4653 1.3727 1.4586 1.3816 1.2118 1.4954 1.4909 1.0257 1.4224 1.0124 1.0158 1.5351 1.5382 1.1224 1.535 1.1131 1.1116 1.5262 1.5333 1.1086 1.1097 1.1028 1.1053 1.0948 1.0984 1.0943 1.0949 1.0946 1.0951 1.1025 1.1029 1.5262 1.1083 1.1085 1.4362 1.3924 1.4111 1.395 1.4789 1.3942 1.0963 1.0964 1.0966 1.0936 1.4023 1.0858 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 12 9 6 6 7 16 16 46 4 4 4 10 10 11 4 4 4 9 9 23 12 12 12 13 13 26 2 2 2 7 7 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 1 8 8 36 8 8 8 17 17 38 1 1 16 18 18 20 5 5 14 13 13 13 40 40 41 15 15 16 14 14 20 15 15 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 21 7 25 25 46 47 47 10 11 22 11 22 22 9 23 24 23 24 24 13 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 17 38 39 38 39 39 16 19 19 20 21 21 14 18 18 40 41 42 41 42 42 16 43 43 20 44 44 19 45 45 3 15 15 118.1557 117.8258 113.6937 110.4173 109.61 114.282 113.8691 110.9456 107.561 113.5616 107.2448 110.6022 108.8826 108.8491 106.8072 113.7591 110.4924 109.7246 109.4328 106.5983 110.9658 109.8108 109.6109 110.5892 110.569 105.1361 109.0051 109.1531 101.5912 112.7957 112.8203 110.8298 112.2778 110.7547 111.0506 107.1794 107.6172 107.7528 111.9954 111.7682 111.0946 107.4233 107.0444 107.2494 102.5132 108.4009 108.4723 113.1043 112.9605 110.8768 111.3645 110.0474 110.0067 109.6444 109.611 106.0254 112.774 125.7769 121.4381 120.8299 117.4482 121.7218 120.2762 121.2855 118.2027 111.7624 111.1526 111.7171 107.3333 107.3281 107.3012 120.1651 119.1061 120.7252 119.2436 121.4695 119.2869 120.112 119.9512 119.9366 121.0276 110.5198 128.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 21 21 21 9 9 7 7 7 25 25 25 6 6 6 25 25 25 46 46 47 47 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 8 8 8 38 38 38 39 39 39 1 1 19 19 1 1 16 16 20 20 21 21 18 18 21 21 18 18 20 20 5 5 14 14 14 14 44 44 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 12 12 12 14 14 9 9 9 21 21 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 8 36 37 16 19 7 28 29 3 15 10 11 22 10 11 22 9 23 24 9 23 24 14 18 14 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 28 29 2 28 29 2 28 29 1 36 37 1 36 37 1 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 20 44 20 44 16 43 16 43 19 45 19 45 2 3 2 3 15 43 15 43 15 45 15 45 178.2197 -61.9492 58.5213 -178.0965 3.1006 -77.3921 46.2101 163.3076 1.3103 -178.9036 -173.4029 63.8688 -56.424 62.9255 -59.8028 179.9044 156.8782 -81.9121 37.9368 -79.0124 42.1973 162.0462 -149.2346 36.4424 -20.2965 165.3806 -68.123 51.6519 171.3374 56.4105 176.1854 -64.129 175.9723 -64.2529 55.4327 58.5281 -62.0712 178.1747 -62.5087 176.892 57.1379 177.9095 57.3102 -62.444 -172.564 66.0257 -60.5097 63.6976 -57.7127 175.7519 -52.9364 -174.3467 59.1179 -179.0965 64.4018 -62.5768 58.3339 -58.1678 174.8537 -56.6889 -173.1906 59.8309 -179.9462 -58.1421 58.3199 -57.8289 63.9751 -179.5628 58.2042 -179.9918 -63.5297 60.2038 -179.8998 -60.0748 -61.8337 58.0627 177.8877 -177.8328 -57.9365 61.8886 7.6324 -177.8722 -173.5059 0.9895 178.1266 -1.8503 -0.5797 179.4434 -0.2997 179.0199 179.81 -0.8704 0.7277 -179.4323 -179.3868 0.4531 176.5763 -3.6578 -3.3129 176.4531 173.8973 -5.4111 -0.5398 -179.8483 -0.2827 179.8773 179.6948 -0.1452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 11705 LenP2D= 35872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00291 0.00321 0.00324 0.00417 0.00419 0.00446 0.00538 0.00640 0.00832 0.00939 0.01057 0.01393 0.01724 0.01756 0.01808 0.01861 0.01978 0.02019 0.02051 0.02084 0.02106 0.02138 0.02149 0.02272 0.03556 0.03620 0.03762 0.04435 0.04714 0.04832 0.04847 0.05061 0.05331 0.05410 0.05489 0.05502 0.05515 0.05528 0.05552 0.05574 0.05603 0.05805 0.05918 0.06271 0.08193 0.08309 0.08591 0.11054 0.11519 0.12082 0.12111 0.12179 0.12392 0.13528 0.13673 0.15520 0.15815 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16026 0.16051 0.16060 0.16096 0.17050 0.18485 0.21699 0.21896 0.21909 0.22083 0.22401 0.22513 0.23139 0.23758 0.23860 0.24430 0.24948 0.25041 0.25317 0.25826 0.27496 0.28217 0.28675 0.29000 0.29158 0.29385 0.29686 0.30076 0.31377 0.32021 0.32320 0.32518 0.32665 0.32759 0.32772 0.32802 0.33134 0.33324 0.33396 0.33401 0.33480 0.33900 0.34073 0.34085 0.34116 0.34213 0.34255 0.34277 0.34317 0.34346 0.34418 0.34501 0.34545 0.35388 0.35679 0.38809 0.39478 0.41199 0.42856 0.43562 0.43750 0.44714 0.45292 0.45713 0.46698 0.47804 0.48481 0.50285 0.89108 RFO step: Lambda=-1.28641345D-07. 1 2 0.00069809 0.00000049 0.00000427 0.00000426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.78705 2.65805 2.81060 2.65547 2.38030 2.80912 2.79082 1.94729 2.62809 1.91731 1.91998 2.91488 2.93752 2.09677 2.90868 2.10475 2.09057 2.89097 2.92341 2.09222 2.09218 2.08907 2.07935 2.09391 2.08545 2.08803 2.09279 2.08883 2.09070 2.09742 2.09739 2.91689 2.09582 2.09582 2.71330 2.66364 2.68382 2.67628 2.80684 2.66847 2.09019 2.08831 2.09017 2.07060 2.66862 2.06718 2.06379 2.05861 2.02810 2.04115 1.94124 1.95230 2.11078 2.07772 2.09468 1.89702 1.99111 1.85506 1.93919 1.88999 1.88725 1.89392 1.99909 1.88930 1.90016 1.90512 1.87468 1.95369 1.90383 1.90281 1.91683 1.91668 1.86792 1.93190 1.90165 1.83494 1.93097 1.93491 1.92710 1.93149 1.92630 1.93743 1.88722 1.87915 1.90078 1.92825 1.94285 1.93688 1.88627 1.88471 1.88283 1.87617 1.90639 1.90647 1.93936 1.93843 1.89659 1.96123 1.91086 1.91068 1.91063 1.91008 1.85748 1.98395 2.18677 2.11247 2.09916 2.05142 2.13261 2.07046 2.15134 2.06138 1.93772 1.94310 1.93746 1.88173 1.87944 1.88175 2.11008 2.06743 2.10567 2.09720 2.10177 2.08421 2.08608 2.08862 2.10848 2.13584 1.95839 2.18892 3.13103 -1.04615 1.02609 -3.13304 0.00817 -1.52626 0.60085 2.66657 -0.01239 3.13865 -3.02043 1.08835 -0.98962 0.99025 -1.18415 3.02106 2.79804 -1.35830 0.73253 -1.21784 0.90901 2.99984 3.13865 -0.00255 0.00138 -3.13983 -1.10891 0.97949 3.08875 1.09584 -3.09895 -0.98968 -3.11714 -1.02875 1.08052 1.12118 -0.97468 -3.07200 -1.03053 -3.12639 1.05948 -3.10238 1.08494 -1.01237 3.14129 1.03149 -1.11260 0.95505 -1.15475 2.98434 -1.08643 3.08695 0.94286 -3.13707 1.06103 -1.05243 1.02115 -1.06393 3.10579 -1.01301 -3.09809 1.07163 3.13934 -1.01685 1.01318 -1.02636 1.10063 3.13066 1.02326 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-0.00015 -0.00015 -0.00010 -0.00020 -0.00021 -0.00016 -0.00010 -0.00010 -0.00005 -0.00007 -0.00006 -0.00003 -0.00007 -0.00005 -0.00003 -0.00011 -0.00009 -0.00007 0.00019 -0.00004 0.00012 -0.00011 -0.00018 0.00002 -0.00011 0.00009 -0.00005 -0.00012 -0.00009 -0.00016 -0.00017 -0.00006 -0.00013 -0.00002 0.00006 -0.00016 0.00002 -0.00021 -0.00006 0.00002 0.00018 0.00026 0.00025 0.00013 0.00004 -0.00007 2.78723 2.65811 2.81052 2.65578 2.38054 2.80940 2.79105 1.94733 2.62808 1.91730 1.91999 2.91481 2.93754 2.09678 2.90868 2.10466 2.09054 2.89086 2.92351 2.09218 2.09214 2.08904 2.07938 2.09391 2.08545 2.08801 2.09280 2.08879 2.09068 2.09743 2.09741 2.91701 2.09582 2.09582 2.71320 2.66373 2.68379 2.67637 2.80660 2.66849 2.09019 2.08828 2.09017 2.07059 2.66858 2.06717 2.06379 2.05863 2.02788 2.04093 1.94103 1.95224 2.11086 2.07766 2.09465 1.89693 1.99107 1.85509 1.93924 1.88989 1.88738 1.89380 1.99899 1.88928 1.90037 1.90499 1.87484 1.95363 1.90385 1.90284 1.91679 1.91661 1.86806 1.93194 1.90158 1.83510 1.93106 1.93469 1.92711 1.93155 1.92615 1.93734 1.88732 1.87913 1.90090 1.92811 1.94287 1.93691 1.88628 1.88470 1.88292 1.87621 1.90647 1.90646 1.93938 1.93843 1.89648 1.96120 1.91087 1.91067 1.91063 1.91006 1.85752 1.98395 2.18686 2.11238 2.09909 2.05155 2.13255 2.07037 2.15133 2.06149 1.93769 1.94306 1.93741 1.88178 1.87946 1.88182 2.11008 2.06742 2.10569 2.09722 2.10175 2.08422 2.08613 2.08858 2.10848 2.13572 1.95844 2.18899 3.13152 -1.04557 1.02658 -3.13376 0.00752 -1.52563 0.60157 2.66735 -0.01220 3.13863 -3.02021 1.08860 -0.98953 0.99098 -1.18340 3.02166 2.79763 -1.35860 0.73235 -1.21882 0.90814 2.99908 3.13867 -0.00230 0.00219 -3.13877 -1.10984 0.97863 3.08787 1.09483 -3.09988 -0.99064 -3.11802 -1.02955 1.07970 1.12042 -0.97538 -3.07284 -1.03118 -3.12699 1.05873 -3.10303 1.08435 -1.01311 -3.14123 1.03216 -1.11186 0.95578 -1.15402 2.98515 -1.08593 3.08745 0.94344 -3.13688 1.06109 -1.05224 1.02143 -1.06378 3.10607 -1.01292 -3.09813 1.07172 3.13919 -1.01700 1.01307 -1.02657 1.10042 3.13050 1.02317 -3.13303 -1.10295 1.04364 3.14031 -1.04633 -1.08348 1.01319 3.10973 -3.11307 -1.01640 1.08014 -0.00101 3.13999 3.14088 -0.00131 -3.14011 0.00148 0.00115 -3.14045 0.00187 -3.14139 -3.13946 0.00046 -0.00203 -3.14068 3.13928 0.00063 3.13134 -0.00068 -0.00998 3.14118 3.14077 0.00088 -0.00020 -3.14009 0.00053 3.13915 -3.14106 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000017 0.003994 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 19 20 12 14 9 21 21 6 7 25 16 46 47 10 11 22 9 23 24 12 13 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 16 19 18 20 21 18 40 41 42 43 20 44 45 1.4748 1.4066 1.4873 1.4052 1.2596 1.4865 1.4768 1.0305 1.3907 1.0146 1.016 1.5425 1.5545 1.1096 1.5392 1.1138 1.1063 1.5298 1.547 1.1072 1.1071 1.1055 1.1003 1.1081 1.1036 1.1049 1.1075 1.1054 1.1064 1.1099 1.1099 1.5436 1.1091 1.1091 1.4358 1.4095 1.4202 1.4162 1.4853 1.4121 1.1061 1.1051 1.1061 1.0957 1.4122 1.0939 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 12 9 6 6 7 16 16 46 4 4 4 10 10 11 4 4 4 9 9 23 12 12 12 13 13 26 2 2 2 7 7 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 1 8 8 36 8 8 8 17 17 38 1 1 16 18 18 20 5 5 14 13 13 13 40 40 41 15 15 16 14 14 20 15 15 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 21 7 25 25 46 47 47 10 11 22 11 22 22 9 23 24 23 24 24 13 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 17 38 39 38 39 39 16 19 19 20 21 21 14 18 18 40 41 42 41 42 42 16 43 43 20 44 44 19 45 45 3 15 15 117.9496 116.2015 116.9492 111.225 111.8587 120.939 119.0443 120.0161 108.6912 114.082 106.2869 111.1072 108.2885 108.1316 108.5134 114.5394 108.249 108.8711 109.1553 107.4115 111.938 109.0816 109.0233 109.8264 109.8174 107.024 110.6897 108.9568 105.1346 110.6363 110.8622 110.4147 110.6661 110.3691 111.0068 108.1295 107.6674 108.9069 110.4804 111.3172 110.975 108.0753 107.9858 107.8782 107.4967 109.2282 109.233 111.1171 111.0639 108.6667 112.37 109.4842 109.4738 109.4709 109.4392 106.4258 113.6722 125.2924 121.0354 120.2727 117.5377 122.1896 118.6287 123.2628 118.1085 111.0234 111.3315 111.0085 107.815 107.6842 107.8165 120.8988 118.4548 120.6463 120.1607 120.4227 119.4166 119.5237 119.669 120.8071 122.3745 112.2074 125.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 21 21 21 9 9 7 7 7 25 25 25 6 6 6 25 25 25 46 46 47 47 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 8 8 8 38 38 38 39 39 39 1 1 19 19 1 1 16 16 20 20 21 21 18 18 21 21 18 18 20 20 5 5 14 14 14 14 44 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 12 12 12 14 14 9 9 9 21 21 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 8 36 37 16 19 7 28 29 3 15 10 11 22 10 11 22 9 23 24 9 23 24 14 18 14 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 28 29 2 28 29 2 28 29 1 36 37 1 36 37 1 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 20 44 20 44 16 43 16 43 19 45 19 45 2 3 2 3 15 43 15 43 15 45 15 179.3945 -59.9402 58.7906 -179.5101 0.4683 -87.4482 34.426 152.7834 -0.71 179.8315 -173.0581 62.3579 -56.7008 56.7369 -67.847 173.0943 160.3156 -77.8247 41.9709 -69.777 52.0827 171.8782 179.8317 -0.1464 0.079 -179.899 -63.5357 56.1204 176.9726 62.7871 -177.5568 -56.7046 -178.5992 -58.9431 61.9091 64.2392 -55.8451 -176.0125 -59.0449 -179.1292 60.7035 -177.7531 62.1627 -58.0047 -180.0171 59.1 -63.7474 54.7205 -66.1625 170.9901 -62.2479 176.8691 54.0218 -179.7411 60.7925 -60.2998 58.5075 -60.9589 177.9488 -58.0412 -177.5076 61.4001 179.8711 -58.261 58.0509 -58.8062 63.0616 179.3736 58.6286 -179.5035 -63.1916 59.8005 179.93 -59.9487 -62.0749 58.0546 178.1759 -178.3597 -58.2301 61.8912 -0.0684 179.9107 179.9521 -0.0687 -179.905 0.0833 0.072 -179.9397 0.1102 -179.9814 -179.8724 0.036 -0.1068 -179.9445 179.875 0.0373 179.4093 -0.0295 -0.5729 179.9883 179.9559 0.0495 -0.0222 -179.9287 0.0165 179.8524 -179.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.1827999999999 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303106 0.000000 6.406085 2.259079 0.000000 9.820726 3.714971 4.289469 0.000000 2.690074 6.067135 5.215703 9.275288 0.000000 10.687853 4.874369 5.435560 1.495425 10.228222 0.000000 8.354386 2.437623 3.101431 1.490865 7.859323 2.500158 0.000000 2.333519 8.428584 8.722976 11.956203 4.653695 12.760577 10.497320 0.000000 7.752354 1.458617 2.698988 2.429465 7.342369 3.763636 1.534991 9.887144 0.000000 12.109313 6.089201 6.667296 2.445057 11.628408 1.535150 3.810190 14.181739 4.811650 0.000000 10.795904 5.467742 5.509297 2.537957 10.109756 1.538171 3.081711 12.900906 4.558801 2.526747 0.000000 1.465284 6.982972 7.471743 10.517876 4.148767 11.334575 9.075188 1.526175 8.438601 12.733387 11.554221 0.000000 3.730268 9.448272 9.988939 12.958043 6.174458 13.719468 11.526458 1.533278 10.895354 15.115044 13.941428 2.520861 0.000000 1.372667 4.941150 5.086953 8.470296 2.479072 9.378772 7.011563 3.641517 6.386015 10.782848 9.529810 2.435048 4.923247 0.000000 4.148973 2.351235 2.425813 5.801713 3.740538 6.834318 4.377352 6.410047 3.716955 8.184463 7.055880 5.087896 7.608427 2.782375 0.000000 2.339479 4.782074 4.291965 8.129947 1.422402 9.085138 6.686986 4.645320 6.127906 10.487840 9.091317 3.702277 6.068645 1.436203 2.431469 0.000000 4.858712 10.861163 11.247395 14.376070 7.001391 15.133181 12.927653 2.526904 12.315810 16.549306 15.288765 3.879104 1.526208 6.162097 8.917078 7.150727 0.000000 3.621817 3.648051 2.899648 6.847507 2.454904 7.855641 5.438138 5.954518 4.892624 9.226278 7.872311 4.859507 7.319278 2.428771 1.411103 1.394168 8.476808 0.000000 2.461278 4.101789 4.844036 7.666663 3.756641 8.559411 6.243707 4.355509 5.555936 9.922908 8.883245 2.883450 5.353689 1.392420 2.423857 2.467309 6.760291 2.821700 0.000000 3.708817 2.699718 3.654210 6.290923 4.244704 7.244060 4.884078 5.742126 4.154714 8.580910 7.631088 4.284131 6.753270 2.411014 1.394966 2.826588 8.162080 2.440237 1.402283 0.000000 5.625186 1.381607 1.211845 4.453943 4.922946 5.586703 3.098840 7.887680 2.432646 6.875338 5.855003 6.548664 9.067056 4.260753 1.478867 3.760565 10.391285 2.470242 3.791742 2.510454 0.000000 10.425104 4.830393 5.757656 2.119249 10.240339 1.122387 2.699214 12.388745 3.908125 2.175244 2.177443 10.947484 13.255199 9.155866 6.778188 9.024351 14.688120 7.890069 8.237644 6.984145 5.683988 0.000000 8.106102 2.722226 2.534076 2.190606 7.319219 2.995547 1.113070 10.318571 2.179080 4.357313 3.024022 8.968638 11.447573 6.782276 4.145347 6.265742 12.787955 4.975357 6.215205 4.908155 2.855316 3.359644 0.000000 8.122537 2.630915 3.699573 2.149101 7.925489 2.620181 1.111586 10.155770 2.174208 4.044853 3.185478 8.720284 11.100817 6.829406 4.427477 6.683516 12.519412 5.565211 5.961420 4.681007 3.415543 2.355157 1.783655 0.000000 10.193034 4.117800 4.230410 1.025656 9.394427 2.087680 2.073894 12.398908 2.782992 2.674178 2.764056 10.992432 13.472940 8.831011 6.082878 8.343337 14.861880 6.999426 8.137887 6.749299 4.644832 2.985324 2.393216 2.979757 0.000000 2.548184 8.704899 8.820836 12.107360 4.528227 12.835194 10.626082 1.108610 10.155115 14.298937 12.846281 2.169117 2.185288 3.868170 6.602183 4.682391 2.769932 6.018286 4.732979 6.066711 8.066148 12.475163 10.353945 10.262066 12.539046 0.000000 2.531318 8.678761 8.806521 12.280772 4.408690 13.178324 10.830966 1.109653 10.127070 14.579689 13.323024 2.167335 2.185817 3.836183 6.577257 4.632652 2.773005 5.978241 4.719300 6.051717 8.045013 12.884319 10.615868 10.595255 12.647826 1.761469 0.000000 8.104794 2.097427 2.519586 2.760329 7.399405 4.229113 2.209987 10.301487 1.102784 5.098263 4.941980 8.899311 11.379739 6.737005 4.010590 6.304259 12.761863 5.000106 6.053468 4.674353 2.625721 4.614703 2.541508 3.113216 2.705221 10.583206 10.430533 0.000000 8.145856 1.999256 3.723209 2.716252 8.032746 3.956994 2.212196 10.159576 1.105265 4.812933 5.038397 8.668484 11.048109 6.809661 4.330255 6.750352 12.511635 5.619853 5.812222 4.455504 3.256997 3.922753 3.120421 2.546683 3.233133 10.515988 10.433160 1.817852 0.000000 12.552111 6.490007 6.754695 2.783781 11.850843 2.197662 4.205310 14.697843 5.147517 1.094847 2.773584 13.270965 15.702123 11.208145 8.525144 10.786999 17.114882 9.470811 10.435903 9.067674 7.137893 3.106891 4.575989 4.665986 2.588275 14.800805 15.032891 5.211963 5.275921 0.000000 12.200008 6.045796 6.893917 2.629431 11.854720 2.181314 4.017614 14.230915 4.718272 1.098366 3.486873 12.749187 15.105416 10.866227 8.280921 10.659417 16.570154 9.413766 9.918483 8.569508 6.987813 2.543276 4.769060 4.254669 2.936325 14.431010 14.616844 5.001268 4.485001 1.765071 0.000000 12.810906 6.951243 7.568566 3.408285 12.408872 2.181994 4.646835 14.831236 5.752325 1.094330 2.816222 13.390177 15.725088 11.512510 8.994678 11.261173 17.157282 10.036688 10.633801 9.331173 7.743569 2.488153 5.151772 4.691890 3.710121 14.911535 15.286992 6.125734 5.721952 1.766773 1.771145 0.000000 11.169449 5.811650 5.487527 2.817580 10.231856 2.196880 3.467631 13.349392 4.827633 2.817974 1.094892 12.030777 14.465059 9.888247 7.328471 9.306478 15.785334 8.028312 9.342333 8.065953 6.042603 3.107124 3.208205 3.864430 2.626819 13.282968 13.697355 4.972591 5.420182 2.621015 3.806221 3.228353 0.000000 9.900492 4.987926 4.928332 2.840438 9.223724 2.193806 2.813796 11.987264 4.340630 3.490973 1.094560 10.678144 13.045869 8.671485 6.314261 8.227481 14.363619 7.062816 8.089864 6.902347 5.231074 2.513196 2.516090 2.754547 3.165305 11.882769 12.428042 4.818548 4.948930 3.803936 4.343476 3.804096 1.764804 0.000000 11.592546 6.437314 6.550043 3.481933 10.984919 2.185806 4.077520 13.635758 5.564436 2.762012 1.095112 12.303060 14.635022 10.362860 7.989130 9.970882 15.974903 8.800322 9.699798 8.493549 6.854703 2.536681 4.060028 4.000828 3.754538 13.541199 14.113292 6.003791 5.956653 3.072087 3.792075 2.606990 1.760954 1.763013 0.000000 2.093437 6.832770 7.491055 10.208627 4.685757 10.906576 8.771095 2.205735 8.267100 12.321441 11.112100 1.102506 2.847959 2.724879 5.109002 4.050998 4.255862 5.063481 2.835881 4.176942 6.515853 10.435031 8.702593 8.294123 10.762756 2.539786 3.108166 8.848571 8.463638 12.923750 12.357888 12.908274 11.667524 10.219878 11.792367 0.000000 2.094675 6.814804 7.496237 10.435468 4.593763 11.334914 9.041947 2.204309 8.247509 12.669821 11.692751 1.102942 2.831476 2.701955 5.097230 4.018107 4.244493 5.039768 2.828804 4.171054 6.509474 10.947663 9.040671 8.729317 10.910469 3.109352 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31.0542 -17107.7839 -1329.3081 -635.1323 -193.3741 -241.8026 53.8796 -10.4332 10.6364 -49.7792 -3157.2563 -3132.1861 -293.8455 -47.4352 24.1587 22.9352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430439 0.000000 6.464686 2.335962 0.000000 9.987924 3.770060 4.377542 0.000000 2.667759 6.133677 5.202192 9.314298 0.000000 10.973955 4.985716 5.622813 1.486521 10.365912 0.000000 8.548507 2.489754 3.353655 1.476836 7.992231 2.525995 0.000000 2.423274 8.586591 8.856268 12.171121 4.786968 13.092613 10.714166 0.000000 7.897503 1.487308 2.749750 2.448219 7.402966 3.807093 1.539206 10.073154 0.000000 12.379219 6.195139 6.746927 2.461429 11.699073 1.542486 3.835375 14.520258 4.851491 0.000000 10.999684 5.553508 5.764159 2.551839 10.212891 1.554466 3.130221 13.135635 4.607518 2.553928 0.000000 1.474843 7.099388 7.533760 10.695893 4.141422 11.627656 9.243092 1.529836 8.586612 13.041861 11.736532 0.000000 3.818807 9.542831 10.083047 13.116768 6.309776 13.988686 11.662617 1.547002 11.023681 15.413785 14.097149 2.549901 0.000000 1.406578 5.036135 5.112563 8.598274 2.430878 9.617483 7.168763 3.745312 6.496757 11.003106 9.692244 2.469458 5.006946 0.000000 4.220687 2.399693 2.441544 5.878869 3.755795 7.009371 4.509633 6.536684 3.771429 8.320762 7.200791 5.148296 7.688573 2.818289 0.000000 2.379449 4.863548 4.293145 8.213149 1.390724 9.278906 6.846023 4.789392 6.207162 10.627296 9.246426 3.742303 6.194448 1.435817 2.463888 0.000000 4.990750 11.009348 11.410249 14.584876 7.230665 15.455023 13.124906 2.567755 12.494789 16.891932 15.508180 3.927438 1.543554 6.298374 9.060912 7.349620 0.000000 3.677883 3.701358 2.881284 6.899046 2.466247 8.013523 5.583602 6.099956 4.937067 9.317107 8.018656 4.909257 7.433768 2.442555 1.420214 1.412096 8.667610 0.000000 2.501237 4.184915 4.883697 7.811932 3.728260 8.806470 6.376807 4.418408 5.671732 10.181389 9.033905 2.916189 5.376666 1.409539 2.443568 2.476938 6.826586 2.828080 0.000000 3.769259 2.772807 3.710817 6.426225 4.249093 7.470993 5.010052 5.823116 4.259573 8.813472 7.779797 4.327685 6.779070 2.445649 1.416229 2.859328 8.237542 2.459801 1.412171 0.000000 5.703063 1.405212 1.259599 4.514776 4.950737 5.736607 3.245338 8.019598 2.456071 6.969186 6.015885 6.616274 9.146855 4.302757 1.485315 3.796714 10.536401 2.484695 3.822157 2.540290 0.000000 10.874971 5.002899 6.044784 2.089497 10.534581 1.109560 2.722854 12.876791 3.971279 2.164375 2.172785 11.398617 13.670438 9.549162 7.076442 9.373439 15.155800 8.189077 8.623008 7.330337 5.930081 0.000000 8.151412 2.689438 2.863028 2.188118 7.367583 3.007395 1.113785 10.379483 2.172245 4.384026 3.053788 8.962820 11.417650 6.794312 4.178683 6.323541 12.831812 5.051438 6.180341 4.881042 2.964521 3.355206 0.000000 8.509974 2.750922 4.106503 2.104317 8.264165 2.650352 1.106283 10.540223 2.170367 4.061431 3.263688 9.055779 11.378858 7.174979 4.734150 7.049917 12.862131 5.912842 6.249186 4.946924 3.710459 2.386625 1.789353 0.000000 10.251291 4.113481 4.209085 1.030461 9.327190 2.093016 2.091914 12.516957 2.756595 2.656844 2.850971 11.068874 13.544774 8.853649 6.065442 8.316597 14.985772 6.944968 8.189439 6.799451 4.618231 2.966539 2.479302 2.979680 0.000000 2.643636 8.898052 8.999583 12.354891 4.661662 13.211612 10.887237 1.107157 10.372378 14.674551 13.124029 2.161858 2.186519 3.986178 6.765123 4.850587 2.807527 6.198238 4.816392 6.179126 8.240123 13.021572 10.452601 10.716315 12.685607 0.000000 2.638869 8.879191 8.980390 12.532936 4.647876 13.540793 11.100832 1.107134 10.353000 14.931615 13.615010 2.161086 2.186385 3.976296 6.749737 4.836533 2.805974 6.182119 4.808068 6.167457 8.222708 13.391403 10.761735 11.022770 12.805669 1.780249 0.000000 8.196603 2.121895 2.404438 2.700487 7.391596 4.173248 2.188753 10.459341 1.105486 5.018754 4.911724 9.014815 11.500160 6.795432 4.004049 6.309497 12.933118 4.961266 6.140019 4.754388 2.567794 4.584917 2.557252 3.094171 2.580098 10.753740 10.636505 0.000000 8.383584 2.068188 3.742356 2.739436 8.146432 4.006947 2.187740 10.440578 1.100343 4.870699 5.088961 8.928758 11.279154 7.010145 4.437027 6.890253 12.780961 5.704331 6.035171 4.652850 3.291805 3.987591 3.091693 2.479826 3.191871 10.830334 10.730168 1.811479 0.000000 12.639095 6.483524 6.673491 2.750316 11.734614 2.193954 4.177093 14.862714 5.097159 1.108050 2.831866 13.405152 15.838230 11.252186 8.504447 10.743528 17.294024 9.386726 10.534794 9.153301 7.088443 3.094320 4.569827 4.648409 2.508817 14.996163 15.212664 5.028346 5.244437 0.000000 12.529648 6.190956 6.981690 2.683896 11.976982 2.186809 4.055734 14.631336 4.794052 1.103575 3.514733 13.127310 15.471035 11.145148 8.458098 10.846357 16.973393 9.542408 10.241059 8.858041 7.107280 2.496058 4.817831 4.240716 2.947762 14.866445 15.021664 4.975347 4.574804 1.790712 0.000000 13.165043 7.105077 7.694428 3.432167 12.534659 2.195929 4.691251 15.261176 5.826831 1.104940 2.786849 13.790634 16.119626 11.810176 9.192788 11.467171 17.595109 10.186960 10.972200 9.634691 7.889155 2.525825 5.168798 4.750848 3.693598 15.379494 15.724403 6.068863 5.833135 1.786565 1.796944 0.000000 11.295253 5.900758 5.695453 2.861682 10.253610 2.201701 3.557900 13.516109 4.902478 2.801491 1.107455 12.144495 14.564213 9.980635 7.425868 9.384125 15.947268 8.106753 9.441661 8.177978 6.172823 3.099346 3.311025 3.978766 2.750302 13.478392 13.929646 4.964679 5.493816 2.626686 3.824516 3.116991 0.000000 10.078058 5.027940 5.226970 2.810918 9.340573 2.210759 2.824325 12.182408 4.344957 3.521828 1.105359 10.810793 13.147423 8.806774 6.445058 8.385657 14.537403 7.222678 8.187424 6.999257 5.390708 2.540770 2.482360 2.836552 3.213330 12.129088 12.691582 4.759433 4.955160 3.838212 4.369554 3.813813 1.791059 0.000000 11.829627 6.524239 6.833588 3.499247 11.124682 2.207172 4.112337 13.897054 5.609022 2.821868 1.106351 12.510897 14.808740 10.554747 8.157808 10.162679 16.214067 8.982085 9.869325 8.655999 7.034769 2.509063 4.075952 4.050587 3.854083 13.853171 14.431013 5.976941 6.001211 3.215728 3.821209 2.601584 1.790846 1.787928 0.000000 2.117839 6.939478 7.566236 10.389713 4.645667 11.210292 8.923222 2.189922 8.410382 12.658952 11.280733 1.109905 2.823044 2.754226 5.163903 4.083121 4.256853 5.106274 2.861707 4.211985 6.581541 10.904699 8.651259 8.619973 10.844636 2.523227 3.095091 8.953944 8.738530 13.090043 12.770285 13.343395 11.763085 10.326337 11.986686 0.000000 2.117891 6.919170 7.549010 10.607570 4.638795 11.605065 9.189993 2.189242 8.390301 12.963591 11.859619 1.109893 2.818284 2.746122 5.149055 4.073187 4.251964 5.093100 2.851861 4.198916 6.564781 11.352432 9.031634 9.006264 10.991200 3.095288 2.524425 8.815686 8.615881 13.344906 12.956374 13.748073 12.288688 10.993901 12.662243 1.803415 0.000000 4.128501 9.453245 10.142405 12.901375 6.682517 13.677236 11.443280 2.183525 10.917004 15.124649 13.756351 2.781802 1.109062 5.177556 7.729305 6.436412 2.180326 7.598052 5.367938 6.730308 9.153799 13.292441 11.209912 11.065551 13.396920 2.539011 3.100077 11.484117 11.155890 15.607791 15.200535 15.772221 14.286049 12.788490 14.404647 2.597493 3.149487 0.000000 4.124558 9.433761 10.123972 13.069832 6.672334 13.993002 11.644486 2.183390 10.896844 15.371836 14.222863 2.779977 1.109061 5.168723 7.714359 6.424838 2.179917 7.583730 5.358818 6.717897 9.136587 13.652315 11.496449 11.360134 13.508704 3.100076 2.539575 11.372946 11.056992 15.813717 15.350166 16.106182 14.710049 13.320424 14.958355 3.153420 2.590207 1.776420 0.000000 5.146139 11.298668 11.570208 14.784070 7.196191 15.600636 13.311802 2.832508 12.782318 17.069654 15.543723 4.252792 2.197943 6.489985 9.273559 7.437433 1.106080 8.785215 7.133147 8.536406 10.752088 15.321831 12.937455 13.050182 15.173740 2.620212 3.167159 13.218728 13.144551 17.455164 17.220571 17.742083 15.962115 14.537852 16.220849 4.473943 4.816206 2.546456 3.106772 0.000000 5.937040 11.724972 12.277205 15.282980 8.275533 16.122179 13.828962 3.531876 13.201573 17.553502 16.216262 4.744653 2.201082 7.185248 9.888677 8.313840 1.105087 9.594555 7.571368 8.968618 11.347860 15.762887 13.589337 13.504435 15.731702 3.822588 3.821999 13.690863 13.422773 18.004711 17.601552 18.234140 16.706567 15.250982 16.891463 4.947474 4.942010 2.524721 2.525342 1.786771 0.000000 5.143935 11.282332 11.554586 14.932103 7.188271 15.879619 13.486120 2.833442 12.765033 17.290139 15.960388 4.251970 2.197748 6.483597 9.261493 7.428441 1.106072 8.773651 7.126385 8.526665 10.737754 15.636495 13.188070 13.302070 15.273224 3.171135 2.619574 13.121939 13.060077 17.640589 17.353291 18.041060 16.344997 15.010556 16.717163 4.819794 4.468563 3.106893 2.544550 1.786079 1.786782 0.000000 4.561754 4.034270 2.530869 6.800153 2.742261 7.927356 5.606854 6.973721 5.031864 9.164068 7.837879 5.883365 8.369848 3.447820 2.168065 2.184489 9.532243 1.095716 3.923418 3.440367 2.652678 8.247258 4.959447 6.107603 6.692576 6.994328 6.976507 4.849292 5.911913 9.108150 9.453530 10.049557 7.777819 7.093327 8.831613 6.118844 6.105117 8.572315 8.556725 9.596367 10.497784 9.583450 0.000000 2.783659 4.822620 5.842952 8.394691 4.607429 9.325073 6.970713 4.122502 6.280501 10.696518 9.620550 2.603223 4.799040 2.178299 3.432716 3.469081 6.316077 3.921981 1.093904 2.169863 4.706100 9.023367 6.882072 6.700066 8.865828 4.650433 4.646937 6.857394 6.494873 11.138481 10.698591 11.447604 10.121952 8.777075 10.397871 2.360780 2.355560 4.684224 4.678864 6.710889 6.943845 6.706879 5.017268 0.000000 4.675626 2.414426 4.023562 5.954283 5.341205 6.956289 4.579878 6.524149 3.815348 8.264951 7.424538 4.996523 7.305057 3.439794 2.174763 3.951356 8.814119 3.446217 2.183268 1.092113 2.765287 6.698305 4.673241 4.364680 6.449476 6.945735 6.934610 4.495013 3.998699 8.704583 8.222237 9.063776 7.930738 6.708760 8.260092 4.752638 4.739135 7.161995 7.149337 9.171769 9.451765 9.161625 4.333590 2.508817 0.000000 3.680769 6.383507 5.086170 9.315478 1.014597 10.373146 8.072711 5.736394 7.526472 11.657945 10.147006 5.153186 7.272226 3.361642 4.113588 2.101049 8.122196 2.704744 4.567672 4.872390 5.084965 10.644696 7.371903 8.458140 9.223373 5.548766 5.532806 7.387229 8.347627 11.600484 11.984235 12.502726 10.079182 9.309879 11.076965 5.644852 5.636198 7.661786 7.649748 8.038764 9.185871 8.028963 2.556912 5.514433 5.950720 0.000000 2.266132 6.945571 6.177101 10.221932 1.016007 11.250657 8.866786 4.026074 8.272500 12.610458 11.094199 3.658250 5.571661 2.598697 4.546170 2.082871 6.367222 3.368715 4.003516 4.800743 5.838603 11.365597 8.263337 9.067759 10.277627 3.831006 3.819672 8.315090 8.967353 12.682696 12.877210 13.429958 11.175264 10.190926 11.978678 4.269081 4.265514 6.017932 6.010383 6.292468 7.436391 6.287014 3.749482 4.706161 5.876912 1.758698 0.000000 0.8118508 0.0724728 0.0695808 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= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 11548 LenP2D= 35414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -958.744701239839 -958.913928262252 -0.169227022413 -959.087227730252 -0.173299468001 -957.825638465365 1.261589264887 -959.068211865781 -1.242573400416 -959.217985850666 -0.149773984884 -959.218439414975 -0.000453564309 -959.218954095044 -0.000514680070 -959.219033766052 -0.000079671008 -959.219040088120 -0.000006322068 -959.219048323568 -0.000008235448 -959.219048254633 0.000000068935 -959.219048569752 -0.000000315119 -959.219048640583 -0.000000070830 -959.219048667723 -0.000000027140 -959.219048668645 -0.000000000922 -959.219048668754 -0.000000000109 -959.219048668794 -0.000000000040 -959.219048669 18 9.552388036016e+02 -5.411424419461e+03 1.909850386879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19761093e+00 -9.07364185e-01 7.01452753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 0.009236774 0.002522560 0.001870292 0.012447928 -0.014860094 -0.009388313 -0.029230404 0.060979435 0.025561231 0.008956637 -0.011956194 0.010055524 -0.003218053 -0.017900847 0.004874076 -0.002158296 0.000398043 -0.007860230 -0.006481297 0.002506994 -0.005344339 0.001867093 -0.004925002 -0.002846418 0.001551046 -0.007262020 -0.001042587 0.000298251 -0.006895370 -0.003325844 0.002196690 -0.003208014 0.004036464 0.004677833 0.014362884 0.008115190 0.000624870 -0.001852289 -0.000876712 -0.006408038 0.017015820 0.007845695 -0.008647340 0.010729933 0.004660215 0.008388107 0.008823950 -0.003295901 0.005956301 -0.003304056 -0.000765886 -0.004639839 0.002704434 0.001525763 -0.003718437 -0.004589484 -0.002983722 -0.001486249 -0.014854363 -0.007703040 0.029607708 -0.045151384 -0.018183080 -0.002821824 0.008119413 -0.001686787 0.000285205 -0.000554614 -0.001763789 -0.003739675 0.001454610 -0.004397026 -0.004113697 0.004160911 -0.001270349 -0.001839011 -0.002896368 -0.000474858 -0.001713192 -0.002521823 -0.002244871 -0.003722812 0.001474872 0.000612137 -0.008315505 0.002686424 0.003307222 -0.002005095 0.008149743 0.001713072 0.001994823 -0.001495589 -0.003447544 -0.004396957 -0.004148930 0.004663382 -0.003363404 0.007333110 -0.002600037 0.006979621 0.000161571 0.002509632 -0.004193374 -0.005049404 0.004192844 0.001264500 -0.005516373 -0.000355487 0.001875247 -0.003510466 -0.003207055 -0.000559414 -0.000133986 0.000686619 -0.000342364 0.000607607 -0.000468916 -0.000663515 0.000565089 0.006411184 0.004306364 -0.004266338 -0.001383908 0.001134466 0.005442386 -0.003005936 -0.001067803 0.001145815 -0.000220454 0.003016724 -0.004291919 -0.001079006 -0.000327883 0.001446109 0.000497014 -0.007052454 0.010695558 0.001904424 0.009559744 -0.002342344 -0.003819881 0.060979435 0.009458141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.236678816481 -959.236720976536 -0.000042160054 -959.236756922662 -0.000035946126 -959.236756202292 0.000000720370 -959.236757474115 -0.000001271823 -959.236757526135 -0.000000052020 -959.236757572283 -0.000000046148 -959.236757581653 -0.000000009370 -959.236757581802 -0.000000000149 -959.236757581903 -0.000000000101 -959.236757581870 0.000000000033 -959.236757582 11 9.544294045152e+02 -5.371031293394e+03 1.890208136963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797060 -18.788127 -18.741014 -14.000431 -13.973070 -10.011332 -9.961252 -9.958889 -9.948263 -9.938121 -9.923858 -9.913705 -9.908946 -9.904861 -9.903914 -9.903723 -9.896662 -9.896363 -9.890229 -9.877149 -9.876337 -0.987292 -0.971656 -0.910156 -0.835458 -0.816837 -0.763999 -0.733700 -0.702062 -0.687822 -0.667733 -0.660809 -0.639804 -0.610476 -0.594358 -0.568401 -0.553756 -0.540925 -0.529764 -0.520898 -0.499928 -0.480387 -0.471704 -0.457692 -0.444639 -0.432865 -0.420581 -0.409738 -0.405586 -0.398811 -0.392976 -0.391387 -0.385670 -0.381492 -0.372516 -0.368702 -0.361560 -0.353691 -0.352512 -0.339457 -0.334078 -0.333603 -0.328382 -0.324458 -0.320465 -0.307833 -0.302040 -0.299731 -0.294080 -0.292594 -0.287188 -0.285580 -0.277665 -0.274276 -0.266965 -0.239837 -0.213475 -0.205783 -0.164384 -0.162592 -0.064513 -0.019782 0.030422 0.037775 0.055475 0.075667 0.079002 0.082135 0.088495 0.098375 0.104131 0.110377 0.115435 0.118937 0.125118 0.126846 0.127206 0.137783 0.140709 0.142182 0.143158 0.148189 0.158494 0.164789 0.166700 0.168193 0.170206 0.174136 0.175219 0.177266 0.180572 0.185052 0.188802 0.200086 0.202098 0.203901 0.210129 0.214181 0.218962 0.222812 0.228856 0.228984 0.230742 0.241082 0.243723 0.255796 0.259790 0.268226 0.269396 0.274620 0.283214 0.287791 0.288439 0.294568 0.301486 0.302401 0.307540 0.312315 0.317817 0.328840 0.336288 0.339346 0.342392 0.344460 0.352942 0.353528 0.356399 0.367927 0.374335 0.382913 0.385519 0.388610 0.390989 0.402601 0.403681 0.408195 0.415786 0.418282 0.426476 0.436807 0.441818 0.455380 0.460215 0.462191 0.469896 0.478711 0.481132 0.486411 0.499571 0.511699 0.520557 0.538164 0.560134 0.565052 0.611500 0.616725 0.630173 0.640558 0.660388 0.684335 0.691842 0.712646 0.720923 0.733499 0.752804 0.765882 0.798774 0.814761 0.832416 0.839016 0.854247 0.864461 0.878716 0.885569 0.893703 0.902645 0.934396 0.937976 0.946273 0.949074 0.958635 0.962660 0.984632 0.993383 0.997809 1.006439 1.013921 1.016908 1.027035 1.045763 1.054272 1.070892 1.075001 1.083765 1.088684 1.095942 1.098083 1.111903 1.112772 1.124233 1.131328 1.138699 1.156940 1.166382 1.195656 1.213693 1.232300 1.237745 1.259198 1.272695 1.281887 1.289714 1.323739 1.342850 1.423830 1.443631 1.508090 1.520815 1.712944 1.785837 1.808981 22.280706 22.483579 22.490806 22.503964 22.543635 22.567381 22.584376 22.622821 22.626185 22.634692 22.637311 22.651945 22.658201 22.680348 22.735599 22.793662 31.504230 31.515549 41.538075 41.563130 41.576577 29.116235 29.115805 29.117216 22.046928 22.049087 15.956239 15.955724 15.958817 15.955729 15.958235 15.961266 15.958408 15.953661 15.959166 15.954402 15.957058 15.954384 15.953887 15.957702 15.956642 15.956957 2.474587 2.515408 2.802286 1.876547 1.730985 1.596070 1.420541 1.510936 1.607164 1.632278 1.611918 1.699819 1.351121 1.556136 1.679585 1.533404 1.555988 1.272080 1.294124 1.493689 1.481088 1.566440 1.627528 0.941594 1.251221 1.493272 1.531768 1.227249 1.043577 1.254643 1.361873 1.255224 1.404538 1.825838 1.269363 1.294183 1.222316 1.183980 1.408436 1.262298 1.238028 1.332397 1.190943 1.506672 1.343423 1.360166 1.357947 1.265260 1.074582 1.912720 1.200888 1.941044 1.615622 1.338058 2.319210 2.443517 1.557660 1.636719 1.705206 1.937519 1.515326 2.059982 1.920777 1.902617 1.178662 1.095219 1.267592 1.391477 1.188110 1.195972 1.193265 1.023124 1.172207 1.328421 1.718153 1.262107 1.435735 1.194185 1.306526 1.395794 1.467776 1.054328 1.479156 1.348598 1.327466 0.833245 1.717730 1.257435 1.266955 1.306601 1.273513 1.158479 1.478932 1.200338 1.523662 1.568878 1.433953 1.506845 1.242318 1.640642 1.562927 1.564269 1.493231 1.602446 1.089901 1.658938 1.597935 1.694828 1.305322 1.401252 1.495705 1.561902 1.534375 1.355344 1.489767 1.446276 1.304900 1.406183 1.590175 1.355596 1.695349 1.405349 1.523401 1.693186 1.662223 1.586756 1.989397 1.807975 1.789878 1.844383 2.201538 1.607036 1.796782 1.889177 2.294093 1.823184 2.427628 2.027684 2.537142 2.156045 1.999705 2.254671 1.847795 2.436416 2.016363 2.612920 1.967354 2.297519 2.460599 1.974295 1.648613 1.751813 2.539032 2.434638 2.059137 2.499078 2.701615 2.452698 2.071413 2.378617 2.492634 2.534419 2.229626 2.557927 2.511655 2.575489 2.527437 2.789899 2.831896 2.894227 2.814361 2.741770 2.802523 2.892122 2.991491 2.903502 2.749193 2.898577 3.014158 3.071535 2.954308 3.011325 2.957869 2.793922 2.986133 2.447715 2.929227 2.820091 2.931830 2.635841 2.783627 2.667499 2.849435 2.658702 2.553329 2.834670 2.618590 2.636342 2.591970 2.642676 2.846291 2.679181 2.751375 2.876686 2.842234 2.731380 2.718644 2.609516 3.086509 2.865639 2.771495 2.775082 2.855481 2.809527 3.170126 3.463969 3.671099 5.030490 5.280753 5.386100 57.410424 57.410829 57.410525 57.409974 57.410855 57.405344 57.406719 57.395231 57.390948 57.394024 57.393592 57.376128 57.374220 57.389815 57.398517 57.382400 80.071025 80.072937 105.848266 105.841382 105.840021 9.544294045152D+02 PT3340.500S 2017-12-20T01:11:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 -0.279694 -0.281529 -0.235335 -0.293303 -0.625353 -0.068750 -0.396552 -0.381319 -0.295669 -0.714678 -0.697402 -0.302604 -0.348536 0.282472 0.247463 0.190874 -0.699624 -0.514536 -0.332824 -0.380190 0.165974 0.206377 0.246719 0.216580 0.242225 0.209613 0.215025 0.215714 0.232448 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0.14218 0.14316 0.14819 0.15849 0.16479 0.16670 0.16819 0.17021 0.17414 0.17522 0.17727 0.18057 0.18505 0.18880 0.20009 0.20210 0.20390 0.21013 0.21418 0.21896 0.22281 0.22886 0.22898 0.23074 0.24108 0.24372 0.25580 0.25979 0.26823 0.26940 0.27462 0.28321 0.28779 0.28844 0.29457 0.30149 0.30240 0.30754 0.31231 0.31782 0.32884 0.33629 0.33935 0.34239 0.34446 0.35294 0.35353 0.35640 0.36793 0.37434 0.38291 0.38552 0.38861 0.39099 0.40260 0.40368 0.40820 0.41579 0.41828 0.42648 0.43681 0.44182 0.45538 0.46022 0.46219 0.46990 0.47871 0.48113 0.48641 0.49957 0.51170 0.52056 0.53816 0.56013 0.56505 0.61150 0.61673 0.63017 0.64056 0.66039 0.68434 0.69184 0.71265 0.72092 0.73350 0.75280 0.76588 0.79877 0.81476 0.83242 0.83902 0.85425 0.86446 0.87872 0.88557 0.89370 0.90265 0.93440 0.93798 0.94627 0.94907 0.95864 0.96266 0.98463 0.99338 0.99781 1.00644 1.01392 1.01691 1.02704 1.04576 1.05427 1.07089 1.07500 1.08376 1.08868 1.09594 1.09808 1.11190 1.11277 1.12423 1.13133 1.13870 1.15694 1.16638 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13230 0.85940 0.93942 0.91162 1.01454 1.14026 1.28051 0.23154 0.33601 0.45328 1.13239 0.85930 0.94709 0.90703 1.03046 1.16656 1.22029 0.24367 0.35432 0.42566 1.13252 0.85918 0.97235 0.85949 1.23597 1.08127 1.06234 0.38528 0.29239 0.39006 1.15934 0.83104 0.83091 0.75727 0.89736 0.96950 1.18038 0.08403 0.13756 0.45155 1.15901 0.83143 0.81006 0.75307 0.99105 0.99969 1.17038 0.22675 0.25388 0.49665 1.17442 0.81422 0.73526 0.52752 0.84473 0.88415 0.83851 0.03167 0.16621 0.04790 1.17432 0.81428 0.73484 0.61223 0.79449 0.94406 0.89803 0.02680 0.22140 0.15159 1.17428 0.81420 0.72483 0.62109 0.85023 0.89321 0.92304 0.04926 0.14213 0.19471 1.17446 0.81406 0.75000 0.62068 0.66260 0.98327 0.92658 0.04599 0.16973 0.14943 1.17426 0.81429 0.72602 0.69005 0.87118 0.91214 0.92043 0.14408 0.22137 0.22470 1.17428 0.81434 0.72670 0.68036 0.91874 0.90969 0.87209 0.23063 0.21681 0.13838 1.17443 0.81413 0.74628 0.62527 0.86122 0.77578 0.94209 0.07475 0.09116 0.17667 1.17430 0.81432 0.72389 0.60779 0.85928 0.87949 0.91329 0.05703 0.14047 0.17200 1.17439 0.81397 0.77105 0.29935 0.75201 0.93416 0.86111 -0.02446 0.01255 0.17567 1.17431 0.81392 0.75057 0.46294 0.87768 0.90939 0.83470 -0.07613 -0.17097 0.14952 1.17436 0.81398 0.76191 0.33311 0.92036 0.85081 0.81050 -0.10133 -0.02504 0.15178 1.17426 0.81437 0.72503 0.68597 0.86668 0.91846 0.91603 0.13817 0.22509 0.22185 1.17429 0.81405 0.74197 0.57154 0.89905 0.91759 0.82102 0.12488 0.22551 0.24329 1.17430 0.81412 0.74543 0.52438 0.92092 0.90192 0.82097 0.01104 0.14861 0.24168 1.17435 0.81401 0.74545 0.58307 0.91101 0.90563 0.80121 0.08161 0.15487 0.22701 1.17462 0.81381 0.80247 0.25265 0.91123 0.79326 0.74183 0.08175 0.10865 0.15863 0.51819 0.27513 0.51350 0.25893 0.51492 0.27074 0.50535 0.24916 0.51157 0.27915 0.51151 0.27921 0.50989 0.27025 0.51453 0.24861 0.50983 0.29204 0.50954 0.25324 0.51037 0.28334 0.50935 0.28811 0.51250 0.25798 0.50979 0.27925 0.51409 0.27918 0.51403 0.27904 0.51359 0.29101 0.51357 0.29091 0.51058 0.27720 0.51100 0.26940 0.51057 0.27704 0.50955 0.22674 0.51670 0.23962 0.51220 0.22153 0.49513 0.19744 0.48778 0.17840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 -0.298898 -0.286763 -0.270861 -0.298941 -0.691969 -0.064587 -0.372033 -0.386974 -0.296789 -0.698519 -0.682026 -0.281770 -0.341865 0.230197 0.274058 0.309561 -0.685902 -0.533199 -0.303366 -0.398219 0.161101 0.206679 0.227569 0.214345 0.245492 0.209281 0.209283 0.219868 0.236857 0.198132 0.237228 0.206295 0.202547 0.229522 0.210965 0.206733 0.206934 0.195402 0.195517 0.212227 0.219603 0.212389 0.263709 0.243679 0.266261 0.307432 0.333815 0.00000 1.37318034e+00 -5.85552041e-01 4.14663491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4903 -1.4883 1.0540 3.9380 -98.6578 -120.4193 -129.8135 0.3743 -3.2271 4.1031 17.6391 -4.1224 -13.5166 0.3743 -3.2271 4.1031 89.8884 94.2283 56.5890 41.8412 -2.2617 44.8642 19.0053 29.2169 34.6034 22.0784 -17608.5203 -1254.4070 -648.3883 -145.4748 -257.8613 110.8921 10.1293 -7.5143 -50.8851 -3196.2071 -3266.6443 -314.9111 -39.2785 16.6609 3.5644 0 -959.2367576 4.512E-9 3.352E-5 13.1142331,-3.0649384,-10.0492947,0.2782892,-2.3992536,3.0505394 C01 [X(C16H26N2O3)] 1.3731803 -0.585552 0.4146635 @ 0.000006138 0.000045020 0.000004768 -0.000065122 -0.000079294 -0.000041373 -0.000100267 0.000125561 0.000055372 -0.000020419 0.000059854 -0.000084100 -0.000020914 -0.000019749 -0.000005608 -0.000042794 -0.000044310 0.000049511 0.000081433 -0.000017210 0.000046501 -0.000034031 0.000039113 0.000014063 0.000013452 0.000024284 -0.000001418 0.000002455 0.000009174 -0.000011296 0.000011858 -0.000006671 0.000023472 0.000043996 -0.000018872 0.000019331 -0.000013351 -0.000032428 -0.000017145 -0.000009312 0.000039692 0.000020786 -0.000098234 0.000064624 0.000009154 0.000032733 -0.000030001 0.000020120 0.000042690 0.000001552 0.000005964 -0.000003502 -0.000004841 -0.000003192 -0.000027797 -0.000009730 -0.000030392 0.000025886 -0.000031000 0.000006633 0.000213981 -0.000071058 -0.000020703 -0.000010668 -0.000007960 -0.000007234 -0.000022851 -0.000003888 -0.000013759 0.000001117 0.000008655 -0.000013140 -0.000003538 0.000005402 0.000012564 -0.000001584 -0.000013479 -0.000007963 0.000000107 -0.000012542 -0.000001318 0.000013046 -0.000006181 0.000001574 -0.000010893 -0.000011236 0.000000891 -0.000001615 -0.000007746 0.000005178 0.000013327 0.000000445 -0.000003356 0.000013533 0.000004403 -0.000000618 -0.000000249 -0.000004153 -0.000008207 -0.000012003 0.000000560 -0.000008789 -0.000000182 0.000008357 -0.000006608 0.000001833 -0.000010400 -0.000007930 0.000001638 -0.000005861 -0.000001859 -0.000000104 0.000002844 0.000000625 0.000000848 0.000004761 0.000001072 -0.000003831 -0.000000764 -0.000001705 -0.000011766 0.000004873 0.000001518 -0.000006805 -0.000001295 0.000002491 0.000001000 -0.000001609 -0.000002834 0.000000678 0.000006486 0.000003070 -0.000005267 0.000005185 0.000001093 0.000007258 -0.000012294 0.000004154 -0.000001908 0.000003728 -0.000009357 268.1827999999999 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000232638 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11299.inp" -scrdir="/scratch/" chk=000232638-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 000232638 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 16 16 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000187 0.000048 0.098316 0.025157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.445695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.1569912756 262 608 262 80 80 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430439 0.000000 6.464687 2.335962 0.000000 9.987924 3.770060 4.377542 0.000000 2.667759 6.133677 5.202193 9.314298 0.000000 10.973955 4.985715 5.622813 1.486520 10.365911 0.000000 8.548507 2.489754 3.353654 1.476837 7.992231 2.525995 0.000000 2.423274 8.586591 8.856269 12.171121 4.786968 13.092613 10.714166 0.000000 7.897504 1.487308 2.749750 2.448219 7.402966 3.807092 1.539206 10.073154 0.000000 12.379219 6.195140 6.746927 2.461430 11.699073 1.542487 3.835376 14.520259 4.851491 0.000000 10.999684 5.553508 5.764159 2.551839 10.212890 1.554467 3.130221 13.135635 4.607517 2.553928 0.000000 1.474844 7.099388 7.533761 10.695893 4.141422 11.627656 9.243092 1.529836 8.586613 13.041862 11.736532 0.000000 3.818807 9.542830 10.083047 13.116768 6.309776 13.988686 11.662617 1.547002 11.023681 15.413785 14.097149 2.549901 0.000000 1.406579 5.036135 5.112563 8.598274 2.430878 9.617482 7.168762 3.745313 6.496757 11.003107 9.692244 2.469459 5.006947 0.000000 4.220687 2.399693 2.441544 5.878869 3.755794 7.009370 4.509632 6.536684 3.771430 8.320763 7.200791 5.148297 7.688573 2.818289 0.000000 2.379449 4.863548 4.293146 8.213149 1.390723 9.278906 6.846023 4.789392 6.207163 10.627297 9.246427 3.742303 6.194448 1.435817 2.463888 0.000000 4.990749 11.009347 11.410249 14.584876 7.230664 15.455022 13.124905 2.567754 12.494789 16.891932 15.508180 3.927437 1.543553 6.298374 9.060911 7.349619 0.000000 3.677883 3.701358 2.881285 6.899046 2.466247 8.013523 5.583602 6.099955 4.937067 9.317108 8.018656 4.909257 7.433767 2.442555 1.420214 1.412096 8.667610 0.000000 2.501237 4.184914 4.883697 7.811932 3.728260 8.806469 6.376806 4.418408 5.671733 10.181389 9.033904 2.916189 5.376666 1.409539 2.443568 2.476938 6.826586 2.828080 0.000000 3.769259 2.772807 3.710817 6.426225 4.249093 7.470993 5.010052 5.823115 4.259573 8.813473 7.779797 4.327685 6.779070 2.445648 1.416229 2.859328 8.237541 2.459801 1.412171 0.000000 5.703063 1.405213 1.259599 4.514776 4.950737 5.736607 3.245338 8.019598 2.456071 6.969186 6.015885 6.616275 9.146855 4.302756 1.485315 3.796714 10.536401 2.484696 3.822157 2.540291 0.000000 10.874972 5.002899 6.044785 2.089498 10.534581 1.109560 2.722854 12.876791 3.971279 2.164375 2.172784 11.398617 13.670438 9.549162 7.076442 9.373440 15.155799 8.189077 8.623008 7.330337 5.930081 0.000000 8.151412 2.689437 2.863028 2.188117 7.367583 3.007395 1.113784 10.379482 2.172244 4.384026 3.053789 8.962820 11.417649 6.794311 4.178683 6.323542 12.831812 5.051438 6.180340 4.881042 2.964521 3.355206 0.000000 8.509974 2.750922 4.106503 2.104316 8.264165 2.650351 1.106283 10.540223 2.170367 4.061430 3.263688 9.055780 11.378859 7.174979 4.734150 7.049918 12.862131 5.912843 6.249186 4.946925 3.710459 2.386625 1.789352 0.000000 10.251291 4.113480 4.209085 1.030461 9.327190 2.093015 2.091914 12.516957 2.756595 2.656844 2.850972 11.068874 13.544773 8.853649 6.065442 8.316598 14.985772 6.944969 8.189439 6.799451 4.618231 2.966539 2.479301 2.979679 0.000000 2.643635 8.898051 8.999583 12.354891 4.661661 13.211611 10.887236 1.107158 10.372379 14.674551 13.124028 2.161858 2.186519 3.986179 6.765123 4.850587 2.807528 6.198237 4.816392 6.179126 8.240123 13.021572 10.452601 10.716315 12.685607 0.000000 2.638869 8.879190 8.980390 12.532936 4.647876 13.540792 11.100831 1.107133 10.353000 14.931615 13.615009 2.161086 2.186385 3.976296 6.749737 4.836532 2.805974 6.182118 4.808068 6.167457 8.222708 13.391403 10.761735 11.022770 12.805669 1.780249 0.000000 8.196603 2.121895 2.404438 2.700487 7.391596 4.173248 2.188753 10.459341 1.105486 5.018755 4.911724 9.014815 11.500160 6.795432 4.004050 6.309498 12.933118 4.961267 6.140019 4.754388 2.567795 4.584918 2.557252 3.094171 2.580098 10.753740 10.636505 0.000000 8.383584 2.068189 3.742356 2.739436 8.146432 4.006947 2.187740 10.440579 1.100344 4.870700 5.088961 8.928758 11.279154 7.010145 4.437027 6.890253 12.780961 5.704331 6.035171 4.652850 3.291805 3.987592 3.091693 2.479827 3.191871 10.830335 10.730169 1.811478 0.000000 12.639094 6.483524 6.673490 2.750315 11.734613 2.193954 4.177093 14.862714 5.097158 1.108050 2.831866 13.405152 15.838230 11.252185 8.504447 10.743528 17.294024 9.386726 10.534793 9.153301 7.088442 3.094320 4.569827 4.648408 2.508816 14.996162 15.212663 5.028345 5.244436 0.000000 12.529649 6.190957 6.981690 2.683896 11.976982 2.186810 4.055735 14.631336 4.794052 1.103575 3.514734 13.127311 15.471035 11.145148 8.458099 10.846358 16.973393 9.542409 10.241059 8.858042 7.107280 2.496058 4.817831 4.240716 2.947762 14.866445 15.021664 4.975347 4.574805 1.790712 0.000000 13.165043 7.105078 7.694428 3.432168 12.534659 2.195930 4.691251 15.261177 5.826831 1.104940 2.786849 13.790635 16.119626 11.810177 9.192789 11.467172 17.595109 10.186961 10.972200 9.634691 7.889155 2.525825 5.168799 4.750848 3.693598 15.379494 15.724403 6.068864 5.833135 1.786565 1.796945 0.000000 11.295253 5.900758 5.695453 2.861682 10.253610 2.201701 3.557900 13.516109 4.902477 2.801491 1.107456 12.144495 14.564213 9.980635 7.425868 9.384126 15.947268 8.106754 9.441661 8.177979 6.172823 3.099346 3.311026 3.978766 2.750302 13.478391 13.929646 4.964679 5.493816 2.626685 3.824516 3.116991 0.000000 10.078058 5.027940 5.226970 2.810918 9.340573 2.210759 2.824325 12.182408 4.344956 3.521829 1.105359 10.810794 13.147423 8.806774 6.445058 8.385657 14.537403 7.222678 8.187424 6.999258 5.390708 2.540770 2.482360 2.836552 3.213330 12.129087 12.691582 4.759433 4.955161 3.838212 4.369555 3.813813 1.791060 0.000000 11.829627 6.524239 6.833588 3.499247 11.124682 2.207172 4.112337 13.897055 5.609022 2.821867 1.106351 12.510897 14.808740 10.554747 8.157809 10.162680 16.214067 8.982086 9.869325 8.656000 7.034769 2.509063 4.075953 4.050587 3.854083 13.853171 14.431013 5.976941 6.001212 3.215728 3.821208 2.601583 1.790846 1.787929 0.000000 2.117839 6.939478 7.566237 10.389713 4.645668 11.210292 8.923222 2.189922 8.410383 12.658953 11.280733 1.109905 2.823044 2.754227 5.163904 4.083121 4.256852 5.106274 2.861708 4.211985 6.581542 10.904700 8.651259 8.619974 10.844637 2.523227 3.095091 8.953944 8.738531 13.090043 12.770286 13.343396 11.763086 10.326337 11.986687 0.000000 2.117891 6.919170 7.549010 10.607570 4.638794 11.605064 9.189993 2.189242 8.390301 12.963592 11.859619 1.109893 2.818284 2.746122 5.149055 4.073187 4.251963 5.093100 2.851862 4.198916 6.564781 11.352433 9.031634 9.006265 10.991200 3.095288 2.524425 8.815686 8.615882 13.344906 12.956374 13.748073 12.288689 10.993901 12.662243 1.803415 0.000000 4.128501 9.453245 10.142405 12.901376 6.682518 13.677236 11.443280 2.183525 10.917005 15.124649 13.756351 2.781803 1.109061 5.177557 7.729305 6.436412 2.180325 7.598052 5.367938 6.730309 9.153799 13.292441 11.209912 11.065552 13.396920 2.539011 3.100077 11.484117 11.155891 15.607791 15.200535 15.772222 14.286050 12.788491 14.404648 2.597493 3.149487 0.000000 4.124558 9.433761 10.123973 13.069833 6.672335 13.993002 11.644487 2.183390 10.896845 15.371837 14.222864 2.779977 1.109062 5.168723 7.714359 6.424838 2.179916 7.583730 5.358819 6.717898 9.136587 13.652316 11.496449 11.360135 13.508704 3.100077 2.539575 11.372947 11.056993 15.813718 15.350167 16.106183 14.710050 13.320425 14.958355 3.153421 2.590208 1.776420 0.000000 5.146139 11.298668 11.570208 14.784070 7.196191 15.600636 13.311802 2.832508 12.782319 17.069654 15.543723 4.252792 2.197943 6.489986 9.273559 7.437433 1.106081 8.785214 7.133148 8.536406 10.752089 15.321831 12.937455 13.050183 15.173740 2.620213 3.167159 13.218728 13.144551 17.455164 17.220571 17.742084 15.962116 14.537852 16.220850 4.473943 4.816206 2.546456 3.106772 0.000000 5.937040 11.724972 12.277206 15.282980 8.275534 16.122178 13.828962 3.531876 13.201574 17.553502 16.216262 4.744653 2.201082 7.185249 9.888678 8.313840 1.105088 9.594555 7.571369 8.968618 11.347860 15.762887 13.589337 13.504435 15.731702 3.822589 3.821999 13.690863 13.422773 18.004711 17.601552 18.234141 16.706568 15.250982 16.891463 4.947474 4.942010 2.524721 2.525342 1.786771 0.000000 5.143935 11.282333 11.554587 14.932103 7.188271 15.879619 13.486120 2.833443 12.765034 17.290140 15.960388 4.251970 2.197749 6.483598 9.261493 7.428441 1.106073 8.773651 7.126385 8.526665 10.737754 15.636496 13.188070 13.302071 15.273224 3.171137 2.619574 13.121939 13.060077 17.640589 17.353292 18.041061 16.344998 15.010557 16.717164 4.819795 4.468563 3.106894 2.544550 1.786079 1.786783 0.000000 4.561754 4.034270 2.530870 6.800154 2.742261 7.927356 5.606854 6.973720 5.031864 9.164069 7.837880 5.883365 8.369848 3.447820 2.168065 2.184489 9.532243 1.095716 3.923418 3.440367 2.652678 8.247258 4.959448 6.107603 6.692577 6.994328 6.976506 4.849293 5.911913 9.108150 9.453531 10.049558 7.777819 7.093327 8.831614 6.118844 6.105117 8.572315 8.556725 9.596367 10.497784 9.583450 0.000000 2.783659 4.822619 5.842952 8.394690 4.607429 9.325072 6.970713 4.122502 6.280501 10.696518 9.620549 2.603223 4.799041 2.178299 3.432715 3.469081 6.316077 3.921981 1.093904 2.169863 4.706100 9.023367 6.882072 6.700066 8.865828 4.650433 4.646937 6.857394 6.494873 11.138480 10.698591 11.447604 10.121952 8.777075 10.397871 2.360780 2.355560 4.684224 4.678865 6.710890 6.943846 6.706880 5.017267 0.000000 4.675626 2.414425 4.023562 5.954283 5.341206 6.956289 4.579878 6.524149 3.815348 8.264951 7.424538 4.996523 7.305058 3.439794 2.174764 3.951357 8.814119 3.446217 2.183269 1.092114 2.765288 6.698305 4.673241 4.364680 6.449476 6.945736 6.934610 4.495012 3.998699 8.704583 8.222237 9.063776 7.930738 6.708760 8.260092 4.752638 4.739135 7.161995 7.149338 9.171770 9.451766 9.161626 4.333590 2.508817 0.000000 3.680769 6.383507 5.086170 9.315478 1.014597 10.373146 8.072710 5.736394 7.526472 11.657945 10.147005 5.153186 7.272226 3.361642 4.113587 2.101049 8.122195 2.704744 4.567672 4.872390 5.084964 10.644696 7.371903 8.458140 9.223373 5.548765 5.532806 7.387229 8.347627 11.600483 11.984235 12.502726 10.079182 9.309879 11.076965 5.644852 5.636198 7.661786 7.649748 8.038763 9.185872 8.028963 2.556912 5.514432 5.950720 0.000000 2.266131 6.945570 6.177102 10.221932 1.016007 11.250656 8.866786 4.026073 8.272500 12.610458 11.094199 3.658250 5.571661 2.598697 4.546169 2.082871 6.367222 3.368714 4.003516 4.800743 5.838603 11.365597 8.263337 9.067759 10.277627 3.831005 3.819672 8.315091 8.967353 12.682695 12.877210 13.429959 11.175264 10.190926 11.978679 4.269081 4.265514 6.017932 6.010383 6.292468 7.436391 6.287014 3.749482 4.706161 5.876912 1.758698 0.000000 C16H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:17,10,11,13,8,20,19,7,12,9,18,6,15,16,14,21,5,4,3,1,2/E:(2,3)/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:47OOO1NNCCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s2s7;s6;s6;s1s8;s8;s1;;s5s14;s13;s15s16;s14;s15s19;s2s3s15;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8118508 0.0724728 0.0695808 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= 15931 NPrTT= 79920 LenC2= 11548 LenP2D= 35414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -958.773257102570 -958.931811459900 -0.158554357331 -959.038911159875 -0.107099699975 -958.101730726791 0.937180433084 -959.147009890550 -1.045279163759 -959.222476205526 -0.075466314975 -959.235822886246 -0.013346680720 -959.236580127609 -0.000757241364 -959.236704205637 -0.000124078028 -959.236724923993 -0.000020718356 -959.236725944116 -0.000001020123 -959.236724769339 0.000001174777 -959.236726393198 -0.000001623859 -959.236726385235 0.000000007963 -959.236726445810 -0.000000060574 -959.236726448090 -0.000000002280 -959.236726448178 -0.000000000088 -959.236726448144 0.000000000034 -959.236726448 18 9.544295540365e+02 -5.371031731673e+03 1.890208459912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631346. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.42D+02 1.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.29D+02 2.92D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.67D-01 6.57D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.84D-04 1.08D-03. 73 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.94D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.04D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 8.58D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.377 -2.081 189.999 15.427 14.692 139.744 470.062 -10.466 385.280 36.988 46.882 226.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.400S 2017-12-20T01:25:34.000+01:00 -18.79706 -18.78812 -18.74102 -14.00042 -13.97307 -10.01133 -9.96125 -9.95889 -9.94826 -9.93812 -9.92386 -9.91370 -9.90894 -9.90486 -9.90391 -9.90372 -9.89666 -9.89636 -9.89023 -9.87715 -9.87634 -0.98729 -0.97165 -0.91015 -0.83545 -0.81684 -0.76400 -0.73370 -0.70206 -0.68782 -0.66773 -0.66081 -0.63980 -0.61048 -0.59436 -0.56840 -0.55375 -0.54092 -0.52976 -0.52090 -0.49993 -0.48039 -0.47170 -0.45769 -0.44464 -0.43286 -0.42058 -0.40974 -0.40559 -0.39881 -0.39298 -0.39138 -0.38567 -0.38149 -0.37251 -0.36870 -0.36156 -0.35369 -0.35251 -0.33946 -0.33408 -0.33360 -0.32838 -0.32446 -0.32046 -0.30783 -0.30204 -0.29973 -0.29408 -0.29259 -0.28719 -0.28558 -0.27766 -0.27427 -0.26696 -0.23983 -0.21348 -0.20578 -0.16438 -0.16259 -0.06451 -0.01977 0.03043 0.03778 0.05548 0.07567 0.07901 0.08214 0.08850 0.09837 0.10414 0.11038 0.11543 0.11893 0.12512 0.12685 0.12721 0.13779 0.14071 0.14218 0.14316 0.14819 0.15850 0.16479 0.16670 0.16820 0.17021 0.17414 0.17523 0.17727 0.18057 0.18505 0.18881 0.20009 0.20210 0.20390 0.21014 0.21418 0.21897 0.22283 0.22886 0.22899 0.23074 0.24108 0.24375 0.25581 0.25980 0.26823 0.26941 0.27464 0.28322 0.28781 0.28847 0.29457 0.30149 0.30241 0.30754 0.31234 0.31783 0.32883 0.33630 0.33936 0.34241 0.34448 0.35295 0.35353 0.35639 0.36793 0.37432 0.38292 0.38553 0.38861 0.39098 0.40260 0.40369 0.40821 0.41578 0.41829 0.42649 0.43681 0.44181 0.45542 0.46022 0.46221 0.46990 0.47872 0.48113 0.48643 0.49958 0.51171 0.52056 0.53812 0.56012 0.56504 0.61150 0.61673 0.63015 0.64054 0.66039 0.68427 0.69184 0.71265 0.72092 0.73347 0.75281 0.76589 0.79877 0.81475 0.83242 0.83902 0.85425 0.86446 0.87872 0.88557 0.89370 0.90264 0.93440 0.93798 0.94629 0.94907 0.95864 0.96267 0.98464 0.99340 0.99781 1.00645 1.01393 1.01691 1.02706 1.04577 1.05427 1.07086 1.07499 1.08378 1.08869 1.09594 1.09811 1.11191 1.11277 1.12423 1.13134 1.13872 1.15697 1.16639 1.19567 1.21372 1.23233 1.23775 1.25921 1.27274 1.28189 1.28972 1.32377 1.34287 1.42383 1.44362 1.50809 1.52081 1.71294 1.78583 1.80899 22.28071 22.48358 22.49081 22.50397 22.54364 22.56739 22.58438 22.62283 22.62619 22.63470 22.63731 22.65194 22.65820 22.68035 22.73560 22.79367 31.50424 31.51555 41.53808 41.56313 41.57658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 -0.298874 -0.286785 -0.270885 -0.298902 -0.691967 -0.064645 -0.372080 -0.386940 -0.296832 -0.698455 -0.682030 -0.281812 -0.341794 0.230124 0.274211 0.309538 -0.685936 -0.533222 -0.303352 -0.398300 0.161173 0.206702 0.227563 0.214351 0.245498 0.209270 0.209268 0.219880 0.236873 0.198122 0.237218 0.206281 0.202542 0.229536 0.210966 0.206751 0.206958 0.195376 0.195494 0.212224 0.219608 0.212394 0.263714 0.243686 0.266268 0.307416 0.333805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.298874 -0.286785 -0.270885 -0.053404 -0.050746 0.142057 0.069834 0.031598 0.159922 -0.056835 -0.038986 0.131896 0.049077 0.230124 0.274211 0.309538 -0.041710 -0.269508 -0.059666 -0.132032 0.161173 0.00000 1.37620442e+00 -5.25523871e-01 4.79806326e-01 3.24377024e+02 -2.08100565e+00 1.89998601e+02 1.54274972e+01 1.46921197e+01 1.39744365e+02 -11.9551 -3.2039 -0.0017 0.0004 0.0011 3.7617 14.4262 20.5870 23.6334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1757 20.3834 23.2290 33.0560 51.0282 56.2078 62.0469 83.6224 88.0159 106.7477 123.4424 136.6982 144.1640 180.5631 195.2905 202.2601 209.3315 212.3680 231.1997 241.0927 254.0036 298.2899 304.6160 330.4611 344.5497 368.4505 371.2135 393.9079 427.9491 446.9641 447.9071 471.7150 473.3144 503.0616 538.2006 565.2440 574.5108 635.0666 660.3636 711.4306 734.5741 743.4728 747.3664 764.0878 803.3466 806.7063 820.1987 832.0364 874.9883 900.3654 903.9900 911.0217 921.9113 933.7081 937.0320 942.2329 959.0808 972.6569 1024.0987 1043.1209 1060.5063 1069.5538 1083.4057 1086.5813 1113.8580 1123.9263 1132.1664 1141.2160 1147.5137 1172.7267 1184.0516 1195.2617 1214.1791 1223.2937 1234.1137 1273.8407 1279.1797 1280.7358 1284.7785 1285.5817 1306.0139 1308.8611 1317.0950 1342.4782 1347.6631 1368.5964 1378.3792 1383.8094 1387.8652 1392.3500 1421.6862 1444.6734 1451.3918 1454.0350 1463.6929 1464.9174 1470.5363 1473.5055 1477.8050 1480.3992 1482.5061 1484.1382 1488.7192 1491.1734 1511.0574 1589.4394 1604.2759 1613.5924 1633.2741 2919.9642 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