Gaussian 09 GINC-KIMIK2031 CBGUSER 000299092 EM64L-G09RevD.01 20-Apr-2018 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 272.1714999999998 0 1 AuxInfo=1/0/N:13,14,10,17,18,19,20,8,9,11,12,16,21,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:41OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8s9;s5s7;s1s7;s5;s5;s1s2;s15;s16;s16;s17;s18;s6s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6331.inp" -scrdir="/scratch/" chk=000299092.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 000299092 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 12 15 15 6 6 11 13 14 21 8 9 11 12 10 22 23 10 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 38 20 39 21 40 21 41 1.469 1.3655 1.2105 1.2192 1.2193 1.5003 1.492 1.4925 1.4873 1.5605 1.5602 1.5398 1.5313 1.5438 1.099 1.0939 1.5446 1.0963 1.0937 1.0953 1.0953 1.1094 1.1139 1.1048 1.1066 1.1009 1.0987 1.1078 1.1055 1.0994 1.1017 1.4954 1.4035 1.4018 1.3955 1.0958 1.3962 1.0954 1.402 1.0961 1.4017 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 13 3 3 4 8 8 8 9 9 11 7 7 7 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 5 7 7 28 1 1 1 7 7 30 5 5 5 32 32 33 5 5 5 35 35 36 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 1 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 4 21 21 9 11 12 11 12 12 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 16 16 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 119.1838 111.1497 111.2276 110.6926 125.1049 117.4563 117.4388 89.1762 114.5712 112.695 113.3768 113.9206 111.4657 90.2377 113.8109 115.1814 115.0938 115.0677 107.0884 90.2213 113.9714 114.9774 114.7536 114.8338 107.5965 90.3638 114.5843 114.5644 114.5119 114.5332 107.7672 108.5127 112.9568 110.9296 109.9378 108.5574 105.856 110.2463 100.2625 109.4722 113.0583 112.5475 110.5577 108.8406 115.1007 108.825 108.4159 107.1951 108.1863 108.7519 115.0566 108.7421 108.512 107.2956 108.2178 123.4627 109.9657 126.5703 117.8474 121.3223 120.8303 119.7895 119.6768 120.5337 119.755 119.7691 120.4758 118.9331 121.0027 120.0643 118.9827 120.9832 120.0341 119.1471 119.1435 121.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 15 12 12 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 4 4 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 2 2 15 15 18 18 15 15 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 15 15 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 30 31 2 16 7 28 29 7 28 29 32 33 34 32 33 34 35 36 37 35 36 37 19 20 19 20 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 5 28 29 5 28 29 5 28 29 1 30 31 1 30 31 1 30 31 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 6 20 6 20 6 19 6 19 -89.7251 150.8665 34.6015 -0.3464 -179.956 -132.7037 105.1304 -13.5343 103.4669 -18.6991 -137.3638 172.6351 -65.464 56.1258 -63.2313 58.6695 -179.7406 -57.0121 64.9157 -173.5466 178.899 -59.1732 62.3644 0.0248 -179.9806 179.9901 -0.0153 0.2368 117.9724 -117.8064 -115.2152 2.5204 126.7416 115.9287 -126.3357 -2.1145 -0.2366 117.148 -117.9548 116.3045 -126.3109 -1.4137 -114.8028 2.5818 127.479 -67.5834 56.4038 171.7671 -167.9775 -43.9903 71.373 61.885 -174.1278 -58.7645 -138.1701 -26.8616 99.2926 -38.4721 72.8364 -161.0094 91.3816 -157.3099 -31.1557 -0.2391 -117.5717 117.1126 -116.838 125.8294 0.5137 117.9039 0.5713 -124.7444 0.2392 117.6357 -117.1401 -116.4514 0.9451 126.1694 118.084 -124.5195 0.7047 177.4554 -2.5892 -2.139 177.8163 179.9049 -0.1092 -0.0506 179.9353 -179.9039 0.2082 0.0501 -179.8379 -0.0026 179.9886 -179.9884 0.0028 0.0037 -179.9679 179.8908 -0.0808 -179.9483 0.0573 0.0604 -179.934 179.9477 -0.0578 -0.0804 179.9141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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= 13861 NPrTT= 70626 LenC2= 11633 LenP2D= 36839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00208 0.00352 0.00404 0.00418 0.00493 0.00541 0.00578 0.00793 0.01605 0.01713 0.01911 0.02060 0.02079 0.02093 0.02102 0.02112 0.02115 0.02140 0.02240 0.02267 0.02567 0.03250 0.03588 0.04610 0.04766 0.04898 0.04967 0.05021 0.05268 0.05469 0.05702 0.05837 0.06181 0.06238 0.06509 0.06658 0.06811 0.06906 0.07185 0.07281 0.07996 0.08317 0.08819 0.09416 0.09857 0.10396 0.11393 0.13271 0.13742 0.15647 0.15880 0.15958 0.16001 0.16002 0.16008 0.16039 0.16072 0.16090 0.16466 0.17163 0.18461 0.19505 0.21654 0.22020 0.22848 0.23747 0.23988 0.24444 0.24701 0.25002 0.25015 0.25068 0.25379 0.25649 0.25836 0.26767 0.27200 0.28112 0.28841 0.31028 0.32141 0.32553 0.32757 0.32829 0.32998 0.33053 0.33197 0.33308 0.33349 0.33503 0.33593 0.33724 0.33797 0.34039 0.34091 0.34118 0.34137 0.34159 0.34166 0.34245 0.34251 0.34303 0.34450 0.34821 0.36225 0.40469 0.41637 0.41978 0.45243 0.45636 0.45850 0.47204 0.53140 0.72233 0.95733 0.98643 RFO step: Lambda=-5.36118658D-08. 1 2 3 0.00201027 0.00000204 0.00000000 0.00000121 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.83253 2.62173 2.37326 2.43894 2.43956 2.79658 2.79168 2.79083 2.81070 2.99148 2.97813 2.92202 2.88783 2.95975 2.08656 2.08699 2.96165 2.08301 2.08910 2.08583 2.08194 2.12035 2.09217 2.08921 2.08598 2.08809 2.11568 2.08687 2.08345 2.11713 2.08734 2.83321 2.68145 2.68191 2.65777 2.06803 2.65963 2.06490 2.66934 2.06503 2.66906 2.06522 2.02749 1.96458 1.98606 1.95385 2.16661 2.05834 2.05824 1.53495 2.07469 1.92174 1.99244 1.96832 1.94011 1.56341 1.94251 2.04266 1.95777 2.04366 1.89671 1.56726 2.02662 1.94420 2.05375 1.95638 1.89835 1.55072 1.96610 2.03511 1.96531 2.03791 1.89270 2.00551 1.95385 1.87302 1.88792 1.87130 1.86551 1.87577 1.88122 1.88121 1.96488 1.93884 1.91861 1.91237 1.98076 1.91531 1.88161 1.88459 1.88656 1.92851 1.97264 1.90997 1.88387 1.88086 1.88528 2.16001 1.95382 2.16934 2.05643 2.12955 2.09720 2.10016 2.06856 2.11447 2.09670 2.08000 2.10649 2.06695 2.12984 2.08640 2.06955 2.12866 2.08498 2.07417 2.07321 2.13581 -2.99837 1.16281 -0.90730 -0.03759 3.10777 -2.76363 1.35705 -0.68462 1.27297 -0.88954 -2.93121 3.04781 -1.13124 0.98136 -0.97212 1.13201 -3.03857 -1.03558 1.07751 -3.10395 2.99557 -1.17452 0.92720 0.00194 -3.13948 -3.14007 0.00169 -0.25621 1.72849 -2.35934 -2.29139 -0.30669 1.88866 1.72545 -2.57304 -0.37769 0.25603 2.36839 -1.72906 2.36602 -1.80482 0.38092 -1.68093 0.43143 2.61716 -1.41073 0.78630 2.79248 3.09779 -0.98836 1.01782 0.84726 3.04430 -1.23271 -2.81988 -0.75101 1.40932 -1.13652 0.93234 3.09267 1.12679 -3.08753 -0.92719 0.25755 -1.73372 2.34466 -1.71303 2.57889 0.37409 2.35982 0.36856 -1.83625 -0.25872 1.73327 -2.34335 -2.34759 -0.35560 1.85097 1.71515 -2.57604 -0.36947 -3.13642 0.00434 0.00897 -3.13345 3.13904 -0.00158 -0.00175 3.14082 -3.13991 0.00397 0.00084 -3.13847 0.00108 -3.13998 -3.14151 0.00061 0.00069 -3.14082 3.13997 -0.00154 -3.14093 0.00049 0.00015 3.14157 3.14004 -0.00138 -0.00163 3.14013 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00010 -0.00014 -0.00003 0.00024 0.00001 0.00000 -0.00002 0.00014 -0.00026 0.00018 -0.00016 0.00016 -0.00002 0.00015 0.00018 -0.00014 0.00017 -0.00022 -0.00009 0.00009 -0.00020 0.00020 -0.00023 0.00023 -0.00004 0.00014 0.00011 -0.00013 0.00011 -0.00019 -0.00001 0.00001 -0.00010 -0.00001 0.00002 0.00014 -0.00004 0.00010 -0.00013 0.00006 -0.00009 -0.00003 0.00009 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00014 -0.00007 -0.00004 -0.00002 -0.00003 0.00007 -0.00006 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00297 0.00309 0.00303 -0.00007 -0.00019 -0.00105 -0.00100 -0.00088 -0.00124 -0.00119 -0.00108 -0.00019 -0.00018 -0.00017 -0.00014 -0.00012 -0.00011 -0.00068 -0.00063 -0.00062 -0.00068 -0.00062 -0.00062 -0.00003 -0.00004 0.00007 0.00006 0.00099 0.00127 0.00119 0.00115 0.00143 0.00135 0.00123 0.00151 0.00144 -0.00100 -0.00127 -0.00132 -0.00126 -0.00153 -0.00158 -0.00128 -0.00155 -0.00160 -0.00010 -0.00022 -0.00019 -0.00003 -0.00015 -0.00011 -0.00010 -0.00021 -0.00018 -0.00060 -0.00074 -0.00071 -0.00029 -0.00043 -0.00040 -0.00038 -0.00053 -0.00050 -0.00100 -0.00120 -0.00117 -0.00129 -0.00149 -0.00146 -0.00113 -0.00134 -0.00130 0.00101 0.00121 0.00113 0.00125 0.00145 0.00137 0.00131 0.00151 0.00142 -0.00080 -0.00095 -0.00093 -0.00108 0.00001 0.00004 0.00016 0.00019 0.00011 0.00013 -0.00004 -0.00002 -0.00018 -0.00006 -0.00021 -0.00009 -0.00005 -0.00009 -0.00007 -0.00011 0.00007 0.00009 -0.00004 -0.00003 0.00004 0.00003 0.00007 0.00006 2.83248 2.62183 2.37322 2.43892 2.43953 2.79647 2.79162 2.79070 2.81070 2.99142 2.97815 2.92197 2.88806 2.95967 2.08658 2.08697 2.96169 2.08301 2.08908 2.08581 2.08193 2.12037 2.09217 2.08919 2.08595 2.08808 2.11565 2.08688 2.08349 2.11714 2.08732 2.83316 2.68144 2.68189 2.65776 2.06803 2.65963 2.06490 2.66933 2.06503 2.66904 2.06522 2.02759 1.96444 1.98603 1.95409 2.16662 2.05834 2.05822 1.53509 2.07443 1.92192 1.99228 1.96847 1.94009 1.56356 1.94269 2.04252 1.95794 2.04344 1.89662 1.56735 2.02643 1.94440 2.05352 1.95660 1.89831 1.55086 1.96620 2.03498 1.96543 2.03773 1.89268 2.00552 1.95374 1.87301 1.88794 1.87144 1.86547 1.87587 1.88109 1.88127 1.96479 1.93881 1.91869 1.91237 1.98080 1.91530 1.88160 1.88457 1.88656 1.92852 1.97278 1.90990 1.88383 1.88084 1.88525 2.16008 1.95376 2.16934 2.05644 2.12953 2.09721 2.10015 2.06858 2.11445 2.09669 2.08000 2.10649 2.06694 2.12984 2.08641 2.06954 2.12864 2.08501 2.07416 2.07319 2.13583 -2.99539 1.16590 -0.90427 -0.03766 3.10758 -2.76468 1.35605 -0.68550 1.27173 -0.89073 -2.93228 3.04762 -1.13141 0.98119 -0.97226 1.13189 -3.03869 -1.03626 1.07689 -3.10457 2.99489 -1.17515 0.92658 0.00191 -3.13952 -3.14000 0.00174 -0.25521 1.72976 -2.35815 -2.29023 -0.30526 1.89002 1.72668 -2.57153 -0.37625 0.25503 2.36711 -1.73038 2.36476 -1.80635 0.37934 -1.68221 0.42988 2.61557 -1.41083 0.78608 2.79229 3.09776 -0.98850 1.01771 0.84717 3.04408 -1.23289 -2.82047 -0.75176 1.40861 -1.13681 0.93190 3.09227 1.12641 -3.08806 -0.92769 0.25655 -1.73492 2.34350 -1.71432 2.57740 0.37263 2.35869 0.36722 -1.83755 -0.25771 1.73448 -2.34222 -2.34633 -0.35414 1.85234 1.71646 -2.57453 -0.36805 -3.13723 0.00339 0.00804 -3.13453 3.13905 -0.00154 -0.00159 3.14101 -3.13980 0.00410 0.00080 -3.13849 0.00090 -3.14005 3.14147 0.00052 0.00064 -3.14090 3.13989 -0.00165 -3.14085 0.00058 0.00011 3.14154 3.14008 -0.00135 -0.00156 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.008189 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487031e-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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 12 15 15 6 6 11 13 14 21 8 9 11 12 10 22 23 10 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 38 20 39 21 40 21 41 1.4989 1.3874 1.2559 1.2906 1.291 1.4799 1.4773 1.4768 1.4874 1.583 1.576 1.5463 1.5282 1.5662 1.1042 1.1044 1.5672 1.1023 1.1055 1.1038 1.1017 1.122 1.1071 1.1056 1.1039 1.105 1.1196 1.1043 1.1025 1.1203 1.1046 1.4993 1.419 1.4192 1.4064 1.0944 1.4074 1.0927 1.4126 1.0928 1.4124 1.0929 -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 = 0.0001|-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 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 12 11 11 13 3 3 4 8 8 8 9 9 11 7 7 7 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 5 7 7 28 1 1 1 7 7 30 5 5 5 32 32 33 5 5 5 35 35 36 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 1 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 4 21 21 9 11 12 11 12 12 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 16 16 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 116.1664 112.5623 113.7928 111.9474 124.1377 117.9341 117.9283 87.946 118.871 110.1074 114.1583 112.7762 111.1599 89.5767 111.2976 117.0359 112.1721 117.0928 108.6732 89.7974 116.117 111.3942 117.671 112.0921 108.7677 88.8498 112.649 116.6035 112.6041 116.7639 108.4436 114.9071 111.9472 107.3164 108.17 107.2176 106.8857 107.4736 107.786 107.7857 112.5793 111.0874 109.928 109.5705 113.4892 109.7391 107.8085 107.979 108.0922 110.4956 113.0241 109.4331 107.9377 107.7651 108.0185 123.7596 111.9457 124.2943 117.8247 122.0144 120.1608 120.3301 118.5199 121.15 120.1319 119.1749 120.6931 118.4276 122.0306 119.5418 118.5766 121.963 119.4604 118.8411 118.7859 122.3729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 15 12 12 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 4 4 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 2 2 15 15 18 18 15 15 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 15 15 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 30 31 2 16 7 28 29 7 28 29 32 33 34 32 33 34 35 36 37 35 36 37 19 20 19 20 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 5 28 29 5 28 29 5 28 29 1 30 31 1 30 31 1 30 31 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 6 20 6 20 6 19 6 -171.7937 66.6239 -51.9846 -2.154 178.0622 -158.3443 77.753 -39.2257 72.9357 -50.967 -167.9457 174.6268 -64.8151 56.228 -55.6986 64.8595 -174.0974 -59.3345 61.737 -177.843 171.6334 -67.2951 53.1249 0.1114 -179.8792 -179.9129 0.0966 -14.6795 99.0353 -135.1804 -131.2867 -17.572 108.2124 98.8609 -147.4244 -21.64 14.6695 135.6985 -99.068 135.5627 -103.4083 21.8252 -96.31 24.7189 149.9524 -80.829 45.0519 159.9974 177.4904 -56.6287 58.3168 48.5446 174.4254 -70.6291 -161.5669 -43.03 80.7483 -65.1181 53.4189 177.1971 64.5606 -176.9025 -53.1242 14.7564 -99.3346 134.3392 -98.1493 147.7598 21.4336 135.2078 21.1169 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 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4.735868 1.104970 2.666469 5.356021 5.964392 6.826180 6.114994 7.704908 7.079132 7.796044 5.434773 5.736748 6.478090 6.054462 7.383673 7.480112 3.890552 3.555916 5.778006 4.098922 0.000000 5.098035 6.530037 10.228938 9.385579 2.180430 9.266561 4.326441 5.197025 5.370531 6.246684 2.816822 4.966766 1.119569 2.804235 5.932737 6.452259 7.541074 6.244373 8.332510 7.173031 8.146417 4.882311 5.718570 5.983524 5.134109 7.084318 6.789103 2.822572 2.900833 6.041538 4.678275 1.797523 0.000000 3.857672 5.145425 8.472931 7.772443 2.122241 7.552045 3.987714 5.257554 5.034476 6.142982 2.686243 4.158054 1.104322 3.400020 4.458025 4.785003 5.803020 4.623308 6.549842 5.525237 6.405652 5.318998 5.729638 5.347087 5.019882 6.791766 6.894068 3.281647 2.284102 5.259124 3.891633 1.787117 1.800239 0.000000 4.503900 5.373561 11.424808 11.010065 2.129977 10.581885 2.869576 2.646993 4.298435 4.199941 2.743136 3.304218 3.402408 1.102513 5.348928 6.606051 7.677339 6.992540 8.910060 8.324081 9.170327 2.492051 2.485794 5.142704 4.672920 4.768286 4.840067 3.028934 3.776080 3.916750 2.785244 3.642789 3.836726 4.227923 0.000000 5.401033 6.639944 11.919124 11.254579 2.174964 10.990414 3.668577 3.661010 4.886671 5.055218 2.808013 4.508875 2.817261 1.120335 6.372478 7.396424 8.539937 7.503182 9.626129 8.714226 9.679647 3.052271 3.914755 5.815043 4.856999 5.880970 5.473016 2.575840 3.732223 5.318622 4.128648 3.144097 2.714850 3.834180 1.797642 0.000000 5.202869 5.835758 11.359080 11.020707 2.118163 10.579005 4.132476 4.334697 5.632591 5.837164 3.420227 4.357425 2.644380 1.104573 5.825498 6.899873 7.830908 7.288780 8.968843 8.497332 9.243159 4.114836 4.233239 6.382563 5.878980 6.430602 6.495363 3.744699 4.201794 5.162464 3.582137 2.381916 3.084668 3.638454 1.782907 1.800223 0.000000 4.027482 2.528455 4.860675 5.786104 6.607292 4.676512 6.383657 7.585508 6.952920 7.802767 6.707023 5.042488 6.898794 7.692671 2.666301 2.166543 1.094353 3.440435 2.183570 3.932609 3.426797 8.477053 7.544108 6.359137 7.706273 7.525521 8.869310 7.800971 6.249149 5.151716 4.990919 7.014762 7.928661 6.237582 7.664586 8.691029 7.808002 0.000000 2.407791 4.018349 5.782203 4.851257 4.822863 4.670905 4.152390 5.675810 4.105699 5.542705 4.117425 3.815284 5.005860 6.228080 2.764940 2.172569 3.443486 1.092696 3.934769 2.178253 3.424313 6.309993 6.272466 3.462887 4.352195 5.745685 6.366607 4.884500 3.196003 4.388145 4.413525 5.755357 5.613637 4.164176 6.421226 6.813606 6.833941 4.329963 0.000000 5.831795 4.967454 2.428620 3.973479 8.380302 2.691960 8.260663 9.631632 8.592618 9.683637 8.365752 7.131483 8.346022 9.645136 4.689673 3.454164 2.191446 3.934564 1.092765 3.453409 2.170621 10.465472 9.769250 7.851762 9.154636 9.477858 10.680914 9.377591 7.643977 7.343716 7.213144 8.504400 9.250539 7.455447 9.787607 10.547886 9.777906 2.552110 5.027193 0.000000 4.848297 5.862678 3.970587 2.424986 7.051096 2.689261 6.678509 8.202893 6.497226 7.965830 6.467870 6.315184 6.857184 8.514821 4.740302 3.453055 3.931035 2.191723 3.452942 1.092867 2.169694 8.792688 8.815386 5.752095 6.574437 8.127569 8.704926 7.127681 5.430362 6.821679 6.818787 7.493164 7.355939 5.825323 8.839473 9.055121 9.011850 5.025177 2.543733 4.335061 0.000000 0.5801321 0.1196274 0.1166790 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 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 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= 13861 NPrTT= 70626 LenC2= 11608 LenP2D= 36522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.076581171183 -992.164868458072 -0.088287286890 -990.292939907294 1.871928550779 -992.345907521714 -2.052967614420 -991.155610567097 1.190296954617 -992.546291567991 -1.390681000894 -992.574417260625 -0.028125692634 -992.582168317667 -0.007751057042 -992.585134375405 -0.002966057737 -992.586157196925 -0.001022821521 -992.586253363802 -0.000096166877 -992.586281536270 -0.000028172468 -992.586286892290 -0.000005356019 -992.586420585143 -0.000133692854 -992.586419882883 0.000000702260 -992.586420946232 -0.000001063348 -992.586420983645 -0.000000037413 -992.586421135445 -0.000000151800 -992.586421160272 -0.000000024827 -992.586421161634 -0.000000001362 -992.586421161698 -0.000000000064 -992.586421161715 -0.000000000018 -992.586421162 22 9.891071366402e+02 -5.656852589308e+03 2.005274278459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84287856e+00 6.18951997e-02 -4.68708365e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 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 0.008502311 0.011373749 -0.007517651 -0.018232074 -0.048625730 0.043248831 0.057293138 -0.068037603 0.037768527 0.024814038 0.069769190 -0.061980308 -0.000017449 -0.021785221 -0.005062670 -0.068427466 -0.001452471 0.020178619 0.002049460 -0.004017169 0.002432167 -0.010496482 -0.000744037 0.004194358 0.008358880 0.002848855 -0.003675635 -0.004854250 0.004776979 -0.010986640 0.004845637 0.005638773 0.005695267 -0.003169852 0.007054880 0.003615920 0.005748848 0.015691067 0.007368292 0.001925196 0.016732351 0.005271338 0.027334783 0.037180916 -0.033553981 -0.010771248 -0.004338032 0.006469434 -0.000537421 -0.007529585 0.005872055 -0.003929608 0.009466364 -0.006521272 0.010366773 -0.009126053 0.004355417 0.005740446 0.008998255 -0.008621926 -0.006415823 -0.000331390 0.002059636 -0.000238721 0.001729516 -0.002827494 -0.000214469 0.005565981 0.003095322 0.003138746 0.001983271 -0.001006594 0.000535227 -0.006891903 -0.001552937 0.000778263 0.004567034 -0.002107146 -0.003045216 -0.002065049 -0.003624609 -0.003987500 0.000108019 -0.000609023 -0.006377085 0.001694359 0.002124793 -0.006637301 -0.001901236 0.000203234 -0.003386833 -0.000144991 -0.002578753 -0.002982939 -0.000783445 0.002686328 -0.002440186 -0.009988128 -0.004667808 -0.004091771 -0.001670777 -0.001637281 -0.001586097 -0.004288086 0.002730322 0.001129599 -0.010476684 -0.003413381 -0.001491585 -0.000314047 0.002196787 -0.000949977 0.001200521 -0.000758257 0.001201404 -0.001939416 0.001352387 -0.000153613 0.001933360 -0.001466436 0.000672217 -0.001862388 0.001250766 0.069769190 0.016882990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.615196120089 -992.615244964200 -0.000048844111 -992.615534662647 -0.000289698447 -992.615530969134 0.000003693513 -992.615535254760 -0.000004285626 -992.615535574063 -0.000000319303 -992.615535826997 -0.000000252934 -992.615535932606 -0.000000105609 -992.615535938205 -0.000000005599 -992.615535938289 -0.000000000085 -992.615535938357 -0.000000000068 -992.615535938359 -0.000000000002 -992.615535938 12 9.879383031677e+02 -5.593127770322e+03 1.974093365545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.80809 0.89278 -0.05545 0.11904 -0.12804 1.17440 0.81400 0.75467 0.57502 0.90541 0.79295 0.90876 0.02194 0.20314 0.17147 1.17439 0.81398 0.75379 0.57983 0.93977 0.78082 0.88686 0.09658 0.16963 0.11813 1.17438 0.81403 0.75496 0.56813 0.95262 0.78261 0.88039 0.13747 0.17211 0.11670 1.17438 0.81403 0.75505 0.55934 0.90674 0.80090 0.90784 0.05609 0.20594 0.16628 1.17443 0.81398 0.77212 0.35906 0.79453 0.84656 0.92186 -0.07650 0.12092 -0.11499 0.51401 0.25524 0.51602 0.24990 0.51514 0.24269 0.51354 0.26590 0.51440 0.26665 0.51660 0.24817 0.51118 0.29393 0.51377 0.26372 0.51422 0.24841 0.50699 0.22384 0.51303 0.26474 0.50938 0.30058 0.51372 0.25789 0.51745 0.23543 0.50831 0.30226 0.51306 0.26405 0.50788 0.20942 0.51018 0.21248 0.50594 0.20331 0.50615 0.20541 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 O O N N 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 -0.294267 -0.243462 -0.201500 -0.203304 -0.099962 0.027109 0.417346 -0.564834 -0.545552 -0.461502 -0.468784 -0.363237 -0.614134 -0.629427 0.218493 0.229512 -0.321756 -0.313780 -0.353400 -0.346588 0.388020 0.230745 0.234082 0.242168 0.220562 0.218954 0.235228 0.194890 0.222515 0.237364 0.269170 0.222230 0.190037 0.228392 0.247125 0.189436 0.222885 0.282699 0.277345 0.290742 0.288440 0.00000 -2.42732996e+00 -8.31106838e-02 -3.90048784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1697 -0.2112 -0.9914 6.2524 -145.8370 -124.2726 -126.5928 9.9037 7.9732 -4.1586 -13.6029 7.9615 5.6414 9.9037 7.9732 -4.1586 -229.9375 3.3222 1.3437 8.9298 54.6306 39.8769 23.8000 -5.5720 2.0442 0.5325 -11404.1512 -1433.1157 -1170.5170 525.0496 44.0182 165.2282 46.2884 -86.0628 57.5047 -1880.4915 -1808.9401 -449.3368 -30.6418 -31.9932 101.9630 0 -992.6155359 3.236E-9 1.739E-5 -10.1134158,5.9191983,4.1942175,7.3631905,5.9278618,-3.0918315 C01 [X(C15H20N2O4)] -2.42733 -0.0831107 -0.3900488 @ 0.000017946 -0.000025426 -0.000027165 0.000002691 -0.000028281 -0.000007070 -0.000018224 0.000001360 -0.000026743 -0.000004576 0.000025788 0.000011101 -0.000045483 -0.000035940 -0.000009913 0.000031744 -0.000016739 -0.000008936 -0.000044241 0.000007488 -0.000030417 0.000031704 0.000004456 0.000010998 -0.000009553 -0.000017635 -0.000002159 -0.000019421 0.000000174 0.000024008 0.000003690 -0.000000003 0.000034207 0.000003886 0.000055647 0.000069658 0.000003330 0.000032928 -0.000018777 0.000057864 0.000001107 -0.000030974 0.000021457 0.000030587 0.000032388 -0.000005336 0.000001889 -0.000005987 -0.000003050 -0.000001085 -0.000005233 -0.000005127 -0.000001433 0.000013807 0.000012319 0.000002253 -0.000009049 0.000018338 0.000003044 -0.000006698 -0.000032632 0.000013828 0.000002410 -0.000012568 -0.000011119 0.000004452 -0.000001681 -0.000004840 -0.000001078 -0.000007064 0.000011944 0.000011627 0.000004754 0.000009889 0.000001794 -0.000008086 0.000000976 0.000003589 -0.000002038 -0.000000116 0.000010216 0.000001058 -0.000005152 0.000004556 -0.000002908 -0.000004640 -0.000005619 0.000012184 -0.000014700 0.000001043 0.000001624 -0.000019027 -0.000012338 0.000003605 -0.000009087 -0.000007508 0.000005444 -0.000005506 -0.000000841 0.000004513 -0.000004531 -0.000009832 -0.000004564 0.000009655 0.000001640 -0.000008870 -0.000002630 0.000003676 0.000003087 -0.000009225 -0.000006500 0.000002126 -0.000007702 0.000005231 -0.000002352 0.000007457 -0.000004500 -0.000000044 -0.000001228 -0.000003520 -0.000005550 0.000005575 -0.000005545 272.1714999999998 AuxInfo=1/0/N:13,14,10,17,18,19,20,8,9,11,12,16,21,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:41OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8s9;s5s7;s1s7;s5;s5;s1s2;s15;s16;s16;s17;s18;s6s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000299092 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:13,14,10,17,18,19,20,8,9,11,12,16,21,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:41OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8s9;s5s7;s1s7;s5;s5;s1s2;s15;s16;s16;s17;s18;s6s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7833.inp" -scrdir="/scratch/" chk=000299092-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 000299092 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000056 0.086220 0.026702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.4805919335 250 584 250 78 78 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 0 272.1714999999998 AuxInfo=1/0/N:13,14,10,17,18,19,20,8,9,11,12,16,21,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:41OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8s9;s5s7;s1s7;s5;s5;s1s2;s15;s16;s16;s17;s18;s6s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332057 0.000000 7.339010 7.055043 0.000000 6.951259 7.406738 2.280865 0.000000 3.464716 4.749905 9.759293 9.189662 0.000000 6.461479 6.545996 1.290634 1.290957 8.856268 0.000000 2.440825 4.251386 9.659828 8.992031 2.551163 8.686408 0.000000 3.827455 5.237748 11.138954 10.518639 3.426046 10.192884 1.583023 0.000000 3.017768 5.055102 9.761553 8.867086 3.955638 8.706425 1.575959 2.193347 0.000000 4.036435 5.632510 11.041730 10.292341 4.625302 10.050725 2.218652 1.566233 1.567237 0.000000 2.964064 4.845085 9.582777 8.775466 1.479888 8.566262 1.546266 2.694562 2.620915 3.529659 0.000000 1.498909 2.763079 8.785377 8.449141 2.950335 7.945776 1.528176 2.550410 2.585279 3.098595 2.536175 0.000000 4.259974 5.483178 9.500954 8.852569 1.477295 8.600894 3.829252 4.837583 5.047045 5.932048 2.459701 4.165743 0.000000 4.607085 5.613522 11.149437 10.653899 1.476842 10.284475 3.180670 3.366205 4.616289 4.833613 2.476807 3.690193 2.448332 0.000000 1.387362 1.255877 6.477765 6.496161 4.341142 5.781336 3.724359 4.981102 4.345830 5.227256 4.181970 2.450624 4.962612 5.449032 0.000000 2.393181 2.438616 5.019301 5.018191 5.261869 4.282834 4.815411 6.216492 5.187718 6.301436 5.029388 3.779988 5.549829 6.542861 1.499270 0.000000 3.693677 2.877450 4.180651 4.803857 6.394405 3.779900 6.125120 7.459485 6.553014 7.577707 6.341788 4.945750 6.584500 7.618215 2.499455 1.418961 0.000000 2.771396 3.711980 4.806166 4.180550 5.406516 3.781464 4.908667 6.416481 4.999595 6.341199 4.922386 4.268980 5.521893 6.809129 2.553030 1.419206 2.459915 0.000000 4.844098 4.283399 2.775053 3.653261 7.454243 2.496895 7.259527 8.665766 7.552112 8.694238 7.351104 6.204395 7.453244 8.759319 3.801850 2.450928 1.406430 2.842263 0.000000 4.178802 4.886484 3.652393 2.773835 6.621302 2.496061 6.260701 7.780501 6.242955 7.633564 6.160695 5.676214 6.527916 8.061654 3.836933 2.449558 2.838661 1.407415 2.475207 0.000000 5.008471 5.086668 2.382541 2.382739 7.527444 1.487360 7.290439 8.779632 7.393940 8.693159 7.247958 6.481989 7.405172 8.930735 4.294059 2.795475 2.421742 2.424337 1.412552 1.412405 0.000000 4.649585 6.159993 11.887940 11.151150 3.436646 10.899448 2.234919 1.104162 2.786262 2.231043 2.773512 3.450068 4.742365 3.092740 5.856377 7.033728 8.310166 7.124678 9.479592 8.453210 9.516971 0.000000 4.147718 5.068373 11.464646 11.049014 3.763744 10.607098 2.305423 1.104385 3.124255 2.290917 3.413483 2.686402 5.237286 3.452454 5.082689 6.458231 7.578096 6.881306 8.870492 8.279642 9.152479 1.794347 0.000000 2.698934 4.715918 8.952713 8.068136 4.580841 7.904413 2.286499 3.121105 1.102281 2.296904 3.297781 2.732891 5.562991 5.432892 3.900269 4.556762 5.893862 4.304735 6.816739 5.491352 6.621001 3.849303 3.890791 0.000000 3.754840 5.951318 10.109325 8.990099 4.141736 8.978500 2.230887 2.787744 1.105505 2.231953 2.678908 3.487819 5.033594 4.813040 5.124741 5.791425 7.198150 5.364669 8.082593 6.492258 7.753415 2.984813 3.853583 1.794791 0.000000 4.109411 5.363063 10.945734 10.356640 5.289528 10.027411 2.825834 2.236705 2.237040 1.103774 4.309360 3.189436 6.641772 5.512957 5.105155 6.221792 7.392716 6.415506 8.542859 7.707187 8.655405 3.105405 2.521324 2.528476 3.105645 0.000000 5.069492 6.731458 11.937468 11.059328 5.377743 10.904209 3.138433 2.283046 2.285842 1.101713 4.226742 4.179290 6.629106 5.454348 6.294218 7.305656 8.605144 7.232192 9.675724 8.469955 9.591200 2.504547 3.001997 3.013902 2.506739 1.789282 0.000000 3.984781 5.942821 10.461006 9.480773 2.165702 9.387848 2.175309 2.836974 2.824025 3.586999 1.122040 3.490491 2.902308 2.713510 5.260015 6.047620 7.390527 5.790701 8.342637 6.955946 8.128976 2.510699 3.710681 3.684021 2.493238 4.552606 4.008249 0.000000 2.663009 4.735861 8.674080 7.746438 2.095507 7.610364 2.151774 3.571549 2.816696 4.084118 1.107129 2.834284 2.528001 3.394394 3.844052 4.389791 5.731972 4.052585 6.601376 5.200463 6.351981 3.763789 4.328646 3.176018 2.761061 4.793104 4.792233 1.790632 0.000000 2.116928 2.798967 9.099698 8.881792 3.981595 8.320376 2.203403 2.695871 2.820159 2.921889 3.516459 1.105562 5.252233 4.516765 2.759211 4.133783 5.175502 4.752285 6.472559 6.137172 6.852956 3.758815 2.594256 2.811536 3.882883 2.628880 4.015042 4.351678 3.844531 0.000000 2.115660 2.626545 9.005737 8.841759 2.558442 8.251542 2.183497 2.979414 3.548262 3.915050 2.743252 1.103851 3.759445 3.140595 2.652415 4.048507 5.049145 4.726711 6.360198 6.105972 6.780811 3.725494 2.836617 3.813685 4.353753 4.033151 4.961044 3.750003 3.173352 1.809049 0.000000 4.883038 5.681093 9.766392 9.321191 2.120598 8.974318 4.627761 5.520468 5.973445 6.743757 3.408543 4.735867 1.104970 2.666469 5.356020 5.964391 6.826180 6.114993 7.704908 7.079132 7.796044 5.434772 5.736747 6.478090 6.054461 7.383673 7.480112 3.890552 3.555915 5.778005 4.098922 0.000000 5.098034 6.530037 10.228938 9.385579 2.180429 9.266560 4.326441 5.197024 5.370530 6.246683 2.816821 4.966765 1.119568 2.804235 5.932736 6.452259 7.541074 6.244372 8.332509 7.173031 8.146417 4.882311 5.718570 5.983523 5.134108 7.084318 6.789103 2.822571 2.900833 6.041538 4.678275 1.797523 0.000000 3.857672 5.145425 8.472932 7.772443 2.122241 7.552045 3.987713 5.257554 5.034475 6.142981 2.686242 4.158054 1.104323 3.400020 4.458025 4.785003 5.803020 4.623308 6.549843 5.525237 6.405652 5.318997 5.729638 5.347086 5.019881 6.791766 6.894067 3.281646 2.284101 5.259124 3.891634 1.787117 1.800238 0.000000 4.503900 5.373562 11.424809 11.010065 2.129977 10.581885 2.869577 2.646994 4.298435 4.199941 2.743136 3.304219 3.402408 1.102513 5.348928 6.606051 7.677340 6.992540 8.910061 8.324081 9.170327 2.492051 2.485794 5.142704 4.672919 4.768287 4.840068 3.028935 3.776080 3.916750 2.785244 3.642789 3.836726 4.227923 0.000000 5.401032 6.639945 11.919124 11.254579 2.174964 10.990414 3.668577 3.661010 4.886671 5.055217 2.808013 4.508874 2.817261 1.120335 6.372477 7.396424 8.539938 7.503181 9.626129 8.714226 9.679647 3.052270 3.914755 5.815042 4.856998 5.880971 5.473016 2.575840 3.732223 5.318621 4.128649 3.144097 2.714850 3.834180 1.797641 0.000000 5.202869 5.835759 11.359080 11.020707 2.118163 10.579006 4.132476 4.334697 5.632591 5.837164 3.420227 4.357425 2.644380 1.104573 5.825499 6.899873 7.830909 7.288779 8.968844 8.497332 9.243159 4.114836 4.233239 6.382563 5.878979 6.430603 6.495363 3.744700 4.201794 5.162464 3.582138 2.381916 3.084668 3.638454 1.782906 1.800223 0.000000 4.027483 2.528455 4.860676 5.786104 6.607293 4.676512 6.383657 7.585508 6.952920 7.802767 6.707023 5.042488 6.898795 7.692672 2.666301 2.166544 1.094353 3.440435 2.183571 3.932609 3.426797 8.477053 7.544108 6.359137 7.706273 7.525521 8.869311 7.800971 6.249149 5.151717 4.990918 7.014761 7.928661 6.237583 7.664586 8.691029 7.808002 0.000000 2.407791 4.018349 5.782203 4.851257 4.822863 4.670905 4.152390 5.675810 4.105700 5.542705 4.117425 3.815283 5.005860 6.228080 2.764940 2.172568 3.443486 1.092695 3.934769 2.178252 3.424313 6.309993 6.272467 3.462887 4.352195 5.745685 6.366607 4.884499 3.196003 4.388145 4.413525 5.755357 5.613637 4.164176 6.421226 6.813606 6.833941 4.329963 0.000000 5.831794 4.967453 2.428620 3.973479 8.380302 2.691960 8.260662 9.631631 8.592617 9.683636 8.365752 7.131482 8.346022 9.645136 4.689673 3.454163 2.191445 3.934563 1.092764 3.453408 2.170621 10.465471 9.769250 7.851762 9.154636 9.477858 10.680914 9.377591 7.643976 7.343715 7.213143 8.504399 9.250538 7.455448 9.787606 10.547886 9.777906 2.552110 5.027192 0.000000 4.848297 5.862678 3.970587 2.424985 7.051096 2.689260 6.678509 8.202893 6.497227 7.965830 6.467870 6.315184 6.857184 8.514821 4.740303 3.453055 3.931035 2.191723 3.452942 1.092868 2.169694 8.792689 8.815386 5.752096 6.574438 8.127569 8.704927 7.127681 5.430362 6.821680 6.818787 7.493164 7.355938 5.825323 8.839473 9.055121 9.011851 5.025177 2.543733 4.335060 0.000000 C15H20N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:13,14,10,17,18,19,20,8,9,11,12,16,21,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:41OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8s9;s5s7;s1s7;s5;s5;s1s2;s15;s16;s16;s17;s18;s6s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5801321 0.1196274 0.1166790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11608 LenP2D= 36522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.089925067497 -992.184704601670 -0.094779534174 -990.409353511437 1.775351090233 -992.333218655499 -1.923865144062 -991.255879312175 1.077339343324 -992.575418896556 -1.319539584380 -992.603946264832 -0.028527368277 -992.610874795053 -0.006928530221 -992.613337981797 -0.002463186744 -992.615288663165 -0.001950681369 -992.615416685189 -0.000128022024 -992.615450482070 -0.000033796881 -992.615457077415 -0.000006595345 -992.615546173647 -0.000089096232 -992.615542283058 0.000003890589 -992.615547711820 -0.000005428762 -992.615547568158 0.000000143662 -992.615547877329 -0.000000309171 -992.615547998340 -0.000000121011 -992.615548004082 -0.000000005741 -992.615548005115 -0.000000001033 -992.615548005208 -0.000000000093 -992.615548005211 -0.000000000003 -992.615548005 23 9.879382602892e+02 -5.593127883808e+03 1.974093483580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 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= 1.34D-14 1.00D-09 XBig12= 6.33D+02 1.36D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.60D+02 4.18D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.40D-01 6.39D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.48D-04 3.12D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.19D-07 3.09D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.24D-11 9.73D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.46D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.728 -16.278 139.363 7.378 -4.919 183.409 450.735 -31.402 204.869 1.249 -29.370 441.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3667S 2018-04-20T12:11:59.000+02:00 -18.81676 -18.80773 -18.80765 -18.77083 -14.21811 -13.99621 -10.04209 -9.98780 -9.95711 -9.95530 -9.94806 -9.94749 -9.94478 -9.94296 -9.92403 -9.92327 -9.91552 -9.91529 -9.90477 -9.90175 -9.90021 -1.11693 -1.01834 -0.96173 -0.94074 -0.84225 -0.82843 -0.78418 -0.75785 -0.71704 -0.69137 -0.66572 -0.64313 -0.63902 -0.60418 -0.58826 -0.57905 -0.56075 -0.53331 -0.52370 -0.50450 -0.48288 -0.47850 -0.47566 -0.46007 -0.45059 -0.44327 -0.43120 -0.42758 -0.42445 -0.42251 -0.41245 -0.41036 -0.40607 -0.39085 -0.37906 -0.37277 -0.35782 -0.35059 -0.34983 -0.34435 -0.34304 -0.33774 -0.33369 -0.32804 -0.31376 -0.30307 -0.28515 -0.27700 -0.27252 -0.27040 -0.26804 -0.26431 -0.26347 -0.25987 -0.24558 -0.24023 -0.16809 -0.14949 -0.09093 -0.07344 -0.01052 0.03425 0.04880 0.05425 0.07115 0.07504 0.08179 0.08685 0.09020 0.09561 0.10322 0.10358 0.11136 0.12090 0.12477 0.13267 0.13351 0.13662 0.13763 0.14687 0.15077 0.15394 0.16185 0.17057 0.17187 0.17686 0.18116 0.18584 0.19398 0.19654 0.20164 0.20354 0.21198 0.21469 0.22204 0.22533 0.23694 0.24396 0.24932 0.25077 0.25329 0.26543 0.26913 0.27230 0.28090 0.28375 0.30113 0.30554 0.30771 0.31216 0.31645 0.31992 0.32425 0.32597 0.33502 0.34191 0.34258 0.34882 0.35759 0.36034 0.36407 0.36958 0.37579 0.38059 0.38545 0.38760 0.39629 0.40411 0.40706 0.42030 0.42927 0.44086 0.45605 0.46245 0.47423 0.47610 0.48292 0.49274 0.50120 0.51481 0.52090 0.53492 0.53803 0.55295 0.56763 0.59015 0.59608 0.60327 0.61633 0.63606 0.64101 0.66389 0.66524 0.67472 0.68518 0.69331 0.71735 0.73413 0.75124 0.75587 0.79968 0.81765 0.83862 0.85272 0.86820 0.88174 0.88915 0.89718 0.90410 0.92967 0.93215 0.94768 0.95756 0.95922 0.96919 0.97456 1.00481 1.01777 1.03543 1.03621 1.04828 1.05716 1.08419 1.08943 1.10690 1.11242 1.13440 1.14273 1.15150 1.16447 1.17503 1.19218 1.21355 1.23929 1.25336 1.28646 1.30642 1.31129 1.35325 1.37823 1.39283 1.44632 1.46412 1.52231 1.53637 1.66779 1.73627 1.79156 22.24207 22.45933 22.46826 22.53498 22.54040 22.55100 22.56518 22.59164 22.60182 22.62221 22.64293 22.66999 22.68869 22.71124 22.74461 31.33435 31.52310 41.44117 41.50853 41.54644 41.55150 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 O O N N 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 -0.294218 -0.243440 -0.201489 -0.203292 -0.100128 0.027136 0.417290 -0.565079 -0.545564 -0.461299 -0.468608 -0.363211 -0.613931 -0.629383 0.218384 0.229600 -0.321726 -0.313715 -0.353364 -0.346556 0.387852 0.230807 0.234116 0.242111 0.220593 0.218921 0.235198 0.194863 0.222493 0.237353 0.269186 0.222180 0.189992 0.228348 0.247133 0.189447 0.222875 0.282684 0.277281 0.290743 0.288418 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 O N N C C C C C C C C C C C C C C C -0.294218 -0.243440 -0.201489 -0.203292 -0.100128 0.027136 0.417290 -0.100156 -0.082860 -0.007180 -0.051251 0.143328 0.026589 0.030072 0.218384 0.229600 -0.039042 -0.036435 -0.062622 -0.058138 0.387852 0.00000 2.42990748e+00 4.86305386e-02 -3.79799296e-01 2.74728472e+02 -1.62781187e+01 1.39362829e+02 7.37789140e+00 -4.91919305e+00 1.83408800e+02 -4.6782 -0.7316 -0.0012 -0.0011 -0.0009 10.4611 17.3636 18.9636 39.4296 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 16.7773 18.4648 39.4124 42.4218 54.7176 64.6441 81.1638 95.5670 126.8413 143.9097 147.9263 180.5937 212.7397 221.8275 234.7890 236.9299 263.8533 277.8891 284.9380 317.3068 337.3000 357.5312 372.6738 410.2711 431.4700 458.4160 459.9540 487.0014 499.2920 534.5496 623.5715 652.3706 666.2897 677.7026 685.2673 738.8076 764.4242 779.8153 790.1039 816.7680 829.1076 860.4881 863.5590 870.9949 888.6124 893.9832 924.2454 951.8980 957.1085 974.1805 1003.0581 1005.4709 1012.0157 1030.7074 1036.6332 1041.6382 1064.4584 1076.2551 1089.7847 1090.0577 1107.6616 1127.5210 1147.5518 1173.3928 1173.8398 1187.6468 1203.5403 1214.5378 1229.2853 1231.9053 1245.7304 1249.8762 1253.1455 1265.9040 1291.2206 1300.1356 1316.2780 1355.6925 1366.8143 1367.6178 1405.2145 1414.2691 1418.3785 1436.1327 1440.3784 1454.3024 1459.0175 1462.2083 1464.8436 1472.3414 1474.2885 1477.7131 1481.6975 1487.6622 1588.6720 1609.1030 1618.9621 2831.8715 2850.4874 2867.0377 3002.4240 3006.7486 3008.1294 3019.0455 3019.7039 3025.7685 3031.0555 3069.8648 3078.2992 3079.7486 3082.4255 3090.6203 3101.5710 3164.5291 3174.5384 3187.9720 3192.5114 4.7096 5.0021 3.1395 8.2285 4.1028 6.7137 7.7847 3.0872 3.1510 4.0688 3.7156 2.4799 2.5139 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