Gaussian 09 GINC-KIMIK2019 CBGUSER 000269598 EM64L-G09RevD.01 27-Feb-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 368.2157999999997 0 1 AuxInfo=1/0/N:21,22,19,20,25,26,23,24,18,17,12,11,15,14,28,27,16,13,8,7,10,9,2,1,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:42O1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7s8;s11;s12;s2s7;s8;s16s17;s14;s14;s15;s15;s19;s20;s21;s22;s9s23s24;s10s25s26;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23219.inp" -scrdir="/scratch/" chk=000269598.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 000269598 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 16 16 16 16 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 13 16 9 9 10 10 11 13 16 12 13 17 27 28 14 29 30 15 31 32 19 20 21 22 18 18 33 34 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 1.2181 1.2107 1.2203 1.2206 1.2187 1.22 1.4943 1.4116 1.455 1.4901 1.4394 1.4 1.4798 1.4826 1.5108 1.1171 1.12 1.5111 1.1135 1.1247 1.4034 1.4034 1.4035 1.4028 1.455 1.3539 1.0983 1.0928 1.394 1.0961 1.3941 1.0934 1.3943 1.0965 1.3953 1.0897 1.4038 1.0958 1.4037 1.0956 1.4035 1.0968 1.4027 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 13 3 3 4 5 5 6 7 7 7 14 14 29 8 8 8 15 15 31 1 1 7 11 11 19 12 12 21 2 2 7 8 8 18 16 16 17 14 14 23 14 14 24 15 15 25 15 15 26 19 19 27 20 20 27 21 21 28 22 22 28 9 9 23 10 10 25 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 13 17 17 4 27 27 6 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 8 8 19 20 20 21 22 22 7 18 18 18 33 33 17 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 23 24 24 25 26 26 116.9318 118.5619 124.4018 117.6688 120.3569 121.765 124.772 117.6456 117.5824 125.126 117.5354 117.3385 110.3037 109.2422 108.0447 111.3434 110.8315 106.9584 111.0558 109.3094 108.4406 112.1085 109.7647 105.9768 124.0514 120.1764 115.7572 119.6907 119.8815 120.4277 119.4418 120.1598 120.3958 117.7953 128.0721 114.1319 120.7818 116.6425 122.5732 122.97 115.0707 121.9589 120.0392 119.7298 120.2271 119.9954 119.9175 120.0844 120.0894 119.781 120.1295 119.9638 120.6214 119.4139 119.0825 121.0191 119.8984 119.1213 121.0497 119.829 119.0639 121.0424 119.8936 119.1752 121.0184 119.8064 119.3697 119.3065 121.3236 119.4341 119.2542 121.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 16 16 16 11 11 16 16 11 11 13 13 13 13 13 17 17 17 12 12 17 17 12 12 13 13 3 3 4 4 5 5 6 6 7 7 29 29 30 30 8 8 31 31 32 32 11 11 20 20 11 11 19 19 12 12 22 22 12 12 21 21 2 2 7 7 8 8 33 33 14 14 35 35 14 14 36 36 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 12 12 13 13 13 13 17 17 17 17 27 27 27 27 28 28 28 28 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 14 29 30 14 29 30 1 8 1 8 2 18 2 18 15 31 32 15 31 32 1 7 1 7 18 33 18 33 23 24 23 24 25 26 25 26 19 20 19 20 19 20 21 22 21 22 21 22 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 17 34 17 34 16 34 16 34 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 9 24 9 24 9 23 9 23 10 26 10 26 10 25 10 25 88.6923 -34.0035 -150.0204 -87.7565 149.5477 33.5308 0.7847 179.3751 177.0043 -4.4054 -2.1065 178.1894 -178.2689 2.027 -92.8848 142.906 27.8013 81.9512 -42.258 -157.3626 -1.3841 179.9669 -176.1429 5.2081 -178.3974 2.1625 -3.7771 176.7827 0.2011 -179.9579 -179.802 0.0391 0.8586 -179.0202 -179.209 0.9121 84.9347 -94.9816 -153.6093 26.4744 -34.6795 145.4042 72.6462 -107.9339 -164.7492 14.6707 -47.255 132.165 179.0317 -1.6917 -1.0525 178.2241 -178.9622 1.6243 1.1222 -178.2913 179.3627 -0.5602 -0.0558 -179.9787 -179.2531 0.3751 0.1613 179.7895 -179.9082 0.2986 -0.2407 179.9662 1.1568 -179.064 -179.437 0.3421 0.2578 -179.7747 -179.0152 0.9523 -0.3953 179.6134 179.0172 -0.974 -0.0778 -179.9722 179.8449 -0.0496 -0.13 179.868 -179.7627 0.2353 -179.6918 0.4704 0.3403 -179.4975 179.7606 -0.4015 -0.248 179.5899 -179.7674 0.1089 0.1283 -179.9954 179.8717 -0.0048 -0.1263 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 15605 LenP2D= 48232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.47D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00284 0.00596 0.00602 0.00636 0.00747 0.00994 0.01085 0.01263 0.01422 0.01467 0.01488 0.01636 0.01646 0.01956 0.01986 0.02001 0.02042 0.02071 0.02085 0.02090 0.02101 0.02105 0.02107 0.02112 0.02119 0.02123 0.02126 0.02141 0.02174 0.02273 0.04253 0.04469 0.05096 0.06257 0.06309 0.06515 0.09457 0.09772 0.09914 0.10012 0.13148 0.13275 0.15600 0.15728 0.15902 0.15967 0.16000 0.16000 0.16006 0.16008 0.16022 0.16040 0.18333 0.21833 0.22012 0.22051 0.22292 0.22329 0.22984 0.23007 0.23997 0.24164 0.24460 0.24801 0.24967 0.24995 0.25000 0.25004 0.25024 0.25106 0.25393 0.25797 0.26314 0.27653 0.29265 0.30059 0.31357 0.31421 0.31920 0.32138 0.32569 0.33030 0.33300 0.33722 0.34036 0.34052 0.34094 0.34141 0.34163 0.34198 0.34353 0.34483 0.34537 0.34615 0.34950 0.36246 0.36346 0.38877 0.41204 0.41376 0.41909 0.42022 0.43386 0.44627 0.45044 0.45125 0.45285 0.45670 0.45706 0.46049 0.46596 0.49506 0.52957 0.67002 0.95163 0.95391 0.95556 0.95886 0.99257 RFO step: Lambda=-1.15540924D-08. 1 2 3 0.00199362 0.00000115 0.00000000 0.00000062 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.39259 2.39149 2.44007 2.44072 2.43771 2.43951 2.82607 2.65785 2.72955 2.81423 2.68439 2.62810 2.80710 2.81000 2.88214 2.08102 2.08221 2.87931 2.08683 2.08681 2.68371 2.68243 2.68373 2.67768 2.75504 2.59103 2.06637 2.05976 2.66125 2.06945 2.66189 2.06898 2.65847 2.07003 2.66405 2.07166 2.66862 2.06550 2.66823 2.06563 2.66996 2.06572 2.66446 2.06546 2.03937 2.04997 2.19372 2.05459 2.10378 2.12473 2.16432 2.05961 2.05925 2.16879 2.05768 2.05671 1.96566 1.86535 1.84710 1.93124 1.92868 1.92314 1.97488 1.89175 1.84364 1.93292 1.92398 1.89298 2.14737 2.12396 2.01185 2.09700 2.09951 2.08662 2.09755 2.10110 2.08436 2.09709 2.19042 1.99568 2.13528 2.01618 2.13170 2.10458 2.05634 2.12224 2.10415 2.07954 2.09947 2.10529 2.07991 2.09795 2.10513 2.08819 2.08978 2.10840 2.09127 2.08350 2.06975 2.12811 2.08532 2.06871 2.12916 2.08531 2.06996 2.12790 2.08532 2.06677 2.13117 2.08524 2.07603 2.07529 2.13186 2.07746 2.07397 2.13175 1.53289 -0.59148 -2.64125 -1.59258 2.56625 0.51647 -0.01443 3.12614 3.10954 -0.03308 0.00348 -3.13969 -3.12040 0.01962 -1.86386 2.26833 0.24246 1.26320 -0.88779 -2.91366 0.01863 -3.12196 -3.10825 0.03435 3.13214 -0.01592 -0.02458 3.11055 -0.00013 -3.13904 -3.14153 0.00274 0.00101 -3.13805 -3.14077 0.00335 1.50934 -1.64312 -2.68729 0.44344 -0.55234 2.57839 1.01474 -2.14665 -3.14035 -0.01855 -1.04534 2.07646 3.13138 -0.01780 0.00057 3.13458 -3.13021 0.02118 0.00058 -3.13122 3.12546 -0.00222 0.00347 -3.12421 -3.12294 0.01278 -0.00099 3.13472 3.13346 0.00006 -0.00646 -3.13986 0.00964 -3.14045 -3.12506 0.00803 -0.00143 -3.13864 -3.13535 0.01062 -0.00082 3.13674 3.13087 -0.01475 -0.00214 -3.13761 3.12553 -0.00994 -0.00270 3.14091 -3.13845 0.00516 -3.13763 0.00119 -0.00031 3.13851 3.13875 -0.00007 0.00108 -3.13774 -3.14069 -0.00171 -0.00506 3.13391 -3.14009 0.00411 -0.00046 -3.13945 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00014 -0.00006 -0.00013 -0.00006 0.00000 -0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00006 0.00001 -0.00002 -0.00007 -0.00003 -0.00005 0.00005 0.00003 -0.00001 -0.00003 0.00007 0.00006 -0.00008 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00002 0.00003 0.00008 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00011 -0.00015 0.00004 0.00007 -0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00009 0.00006 0.00007 0.00016 0.00013 0.00014 0.00010 0.00012 0.00002 0.00005 -0.00008 -0.00014 0.00000 -0.00006 -0.00177 -0.00187 -0.00181 -0.00169 -0.00179 -0.00172 0.00008 0.00005 0.00000 -0.00003 -0.00006 -0.00016 0.00003 -0.00007 0.00010 0.00010 0.00008 0.00007 0.00002 -0.00002 0.00004 0.00000 0.00020 0.00021 0.00020 0.00022 0.00023 0.00024 -0.00074 -0.00068 -0.00060 -0.00053 -0.00057 -0.00051 0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00001 0.00006 0.00007 -0.00005 -0.00006 0.00006 0.00005 0.00001 0.00000 0.00006 0.00005 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00007 0.00002 0.00001 -0.00003 2.39260 2.39150 2.44008 2.44073 2.43772 2.43952 2.82610 2.65785 2.72958 2.81425 2.68442 2.62810 2.80705 2.80995 2.88214 2.08101 2.08220 2.87927 2.08686 2.08679 2.68371 2.68245 2.68376 2.67766 2.75505 2.59104 2.06636 2.05976 2.66125 2.06944 2.66188 2.06898 2.65846 2.07003 2.66405 2.07166 2.66864 2.06550 2.66826 2.06564 2.67000 2.06572 2.66447 2.06546 2.03939 2.04992 2.19374 2.05458 2.10377 2.12474 2.16435 2.05961 2.05923 2.16880 2.05766 2.05672 1.96565 1.86534 1.84708 1.93127 1.92868 1.92314 1.97484 1.89187 1.84349 1.93296 1.92406 1.89295 2.14740 2.12395 2.01183 2.09700 2.09953 2.08661 2.09752 2.10116 2.08434 2.09709 2.19044 1.99566 2.13528 2.01617 2.13171 2.10458 2.05632 2.12225 2.10416 2.07954 2.09946 2.10528 2.07991 2.09796 2.10514 2.08823 2.08973 2.10839 2.09125 2.08352 2.06977 2.12811 2.08530 2.06874 2.12915 2.08529 2.06997 2.12788 2.08531 2.06682 2.13117 2.08519 2.07606 2.07532 2.13181 2.07750 2.07399 2.13169 1.53298 -0.59141 -2.64118 -1.59242 2.56638 0.51661 -0.01433 3.12626 3.10956 -0.03303 0.00340 -3.13983 -3.12040 0.01956 -1.86563 2.26646 0.24065 1.26151 -0.88958 -2.91539 0.01871 -3.12190 -3.10825 0.03432 3.13208 -0.01608 -0.02455 3.11048 -0.00003 -3.13895 -3.14145 0.00282 0.00103 -3.13807 -3.14072 0.00335 1.50954 -1.64290 -2.68709 0.44366 -0.55211 2.57864 1.01400 -2.14733 -3.14094 -0.01908 -1.04591 2.07595 3.13138 -0.01784 0.00056 3.13452 -3.13022 0.02113 0.00060 -3.13125 3.12550 -0.00220 0.00345 -3.12426 -3.12295 0.01274 -0.00094 3.13475 3.13345 0.00006 -0.00640 -3.13979 0.00960 -3.14051 -3.12500 0.00808 -0.00142 -3.13864 -3.13529 0.01067 -0.00083 3.13674 3.13091 -0.01470 -0.00214 -3.13763 3.12555 -0.00994 -0.00276 3.14091 -3.13848 0.00519 -3.13764 0.00119 -0.00031 3.13852 3.13876 -0.00007 0.00108 -3.13774 -3.14073 -0.00170 -0.00509 3.13393 -3.14002 0.00414 -0.00045 -3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008087 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.629195e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 13 16 9 9 10 10 11 13 16 12 13 17 27 28 14 29 30 15 31 32 19 20 21 22 18 18 33 34 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 1.2661 1.2655 1.2912 1.2916 1.29 1.2909 1.4955 1.4065 1.4444 1.4892 1.4205 1.3907 1.4855 1.487 1.5252 1.1012 1.1019 1.5237 1.1043 1.1043 1.4202 1.4195 1.4202 1.417 1.4579 1.3711 1.0935 1.09 1.4083 1.0951 1.4086 1.0949 1.4068 1.0954 1.4098 1.0963 1.4122 1.093 1.412 1.0931 1.4129 1.0931 1.41 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 12 12 13 3 3 4 5 5 6 7 7 7 14 14 29 8 8 8 15 15 31 1 1 7 11 11 19 12 12 21 2 2 7 8 8 18 16 16 17 14 14 23 14 14 24 15 15 25 15 15 26 19 19 27 20 20 27 21 21 28 22 22 28 9 9 23 10 10 25 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 13 17 17 4 27 27 6 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 8 8 19 20 20 21 22 22 7 18 18 18 33 33 17 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 23 24 24 25 26 26 116.8471 117.4548 125.6908 117.7191 120.5377 121.7378 124.0066 118.0071 117.9863 124.2626 117.8964 117.841 112.6243 106.8767 105.8313 110.6518 110.5051 110.1879 113.1525 108.3894 105.6328 110.7482 110.2361 108.46 123.0352 121.694 115.2708 120.1491 120.2933 119.5546 120.1808 120.3844 119.4252 120.1543 125.5017 114.3439 122.3425 115.5188 122.1376 120.5833 117.8194 121.5956 120.5591 119.1487 120.2908 120.624 119.1701 120.2035 120.6148 119.6447 119.7357 120.8022 119.821 119.3759 118.5877 121.932 119.4799 118.5281 121.992 119.4796 118.5998 121.9194 119.4799 118.4172 122.1073 119.4753 118.9478 118.9056 122.1464 119.0297 118.8299 122.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 16 16 16 11 11 16 16 11 11 13 13 13 13 13 17 17 17 12 12 17 17 12 12 13 13 3 3 4 4 5 5 6 6 7 7 29 29 30 30 8 8 31 31 32 32 11 11 20 20 11 11 19 19 12 12 22 22 12 12 21 21 2 2 7 7 8 8 33 33 14 14 35 35 14 14 36 36 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 12 12 13 13 13 13 17 17 17 17 27 27 27 27 28 28 28 28 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 14 29 30 14 29 30 1 8 1 8 2 18 2 18 15 31 32 15 31 32 1 7 1 7 18 33 18 33 23 24 23 24 25 26 25 26 19 20 19 20 19 20 21 22 21 22 21 22 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 17 34 17 34 16 34 16 34 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 9 24 9 24 9 23 9 23 10 26 10 26 10 25 10 87.8279 -33.889 -151.3327 -91.2479 147.0351 29.5914 -0.8269 179.1145 178.1634 -1.8952 0.1992 -179.8911 -178.7856 1.1241 -106.7915 129.9657 13.8919 72.3759 -50.8669 -166.9406 1.0674 -178.8749 -178.0895 1.9683 179.4582 -0.9121 -1.4083 178.2213 -0.0075 -179.8539 -179.9965 0.157 0.058 -179.7971 -179.9527 0.1922 86.4789 -94.1436 -153.9704 25.4071 -31.6465 147.731 58.1403 -122.9937 -179.9287 -1.0628 -59.8936 118.9723 179.4146 -1.0197 0.0325 179.5982 -179.3478 1.2134 0.0334 -179.4054 179.0756 -0.1273 0.1988 -179.0041 -178.9314 0.732 -0.0569 179.6065 179.534 0.0032 -0.3701 -179.9008 0.5526 -179.9347 -179.0527 0.46 -0.0818 -179.8307 -179.6425 0.6086 -0.0472 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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 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 0 368.2157999999997 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1.420169 5.286174 3.836857 4.856149 6.441859 5.392754 0.000000 5.077125 7.413843 10.716600 10.144746 4.802872 4.180336 5.904747 3.630102 9.936725 3.780596 7.182459 2.552131 4.786575 7.566035 1.416965 6.196186 3.959951 5.260604 8.336535 7.529518 2.449884 0.000000 5.631040 4.588412 2.776949 3.653432 9.344520 10.876428 4.592111 6.425628 2.496286 9.683818 3.851105 7.540270 5.426935 2.456370 7.738598 4.896518 6.657845 6.025443 1.408274 2.836410 6.914118 9.005689 0.000000 4.540578 5.754109 3.652725 2.775684 8.461365 10.110658 4.643575 6.033869 2.495570 8.851184 3.852642 6.767346 4.893317 2.456866 6.911073 5.565487 6.751900 6.585237 2.837621 1.408609 5.942758 8.260030 2.471797 0.000000 5.010349 7.477130 8.660554 7.902366 2.777793 3.654173 5.929022 4.422141 7.871476 2.499279 6.868485 3.848971 4.971893 6.660221 2.455784 6.415604 4.960269 5.916352 7.278400 6.283948 1.406800 2.832838 7.532889 6.571062 0.000000 6.125521 8.357158 10.916168 10.306143 3.649290 2.771372 6.945435 4.819151 10.179405 2.494228 8.174210 3.852522 5.886093 8.350804 2.457847 7.194163 5.061437 6.259819 9.014759 8.207939 2.836696 1.409755 9.506448 8.740773 2.470596 0.000000 5.546534 5.644106 2.382270 2.382300 8.880029 10.585617 5.104110 6.682072 1.485453 9.336927 4.331218 7.582543 5.631142 2.806101 7.659593 5.708961 7.152728 6.762894 2.425014 2.424376 6.670618 8.953907 1.412173 1.411968 7.187960 9.363877 0.000000 6.071665 8.361738 9.947804 9.258854 2.381202 2.381309 6.929975 5.111717 9.216787 1.486989 8.013304 4.329990 5.935445 7.932529 2.806433 7.264972 5.458648 6.521575 8.522686 7.643884 2.424510 2.422247 8.823453 7.972848 1.412883 1.409970 8.550896 0.000000 2.415493 3.747901 7.129624 6.826525 9.713466 10.593977 2.098910 3.926481 6.287437 9.547539 1.101230 4.912030 2.548344 2.173372 5.926466 3.343036 4.687142 4.492174 3.427005 2.682738 5.810742 7.280550 4.599789 4.072038 7.072532 8.335130 4.828886 8.220014 0.000000 3.776174 2.345601 6.830907 7.117571 10.365818 11.220291 2.085584 4.435669 6.283408 10.203400 1.101860 5.748948 3.308155 2.171993 6.711365 2.542672 4.675258 3.962235 2.702381 3.407117 6.624683 7.984005 4.083020 4.583940 7.818558 9.012085 4.825230 8.914695 1.806736 0.000000 3.638556 6.055756 10.683402 10.199642 7.150755 6.811959 4.397806 2.115397 9.853754 6.293998 5.668610 1.104303 3.257911 6.520066 2.175592 4.807891 2.724277 4.037745 7.481097 6.717422 3.466980 2.638485 8.477620 7.808100 4.630669 4.046285 8.602937 4.833472 5.586657 6.332811 0.000000 2.248898 5.993060 9.624459 8.868242 6.881291 7.047624 3.862925 2.079316 8.661833 6.275531 4.818206 1.104290 2.471097 5.492633 2.169098 4.766614 3.356291 4.490698 6.640693 5.391923 2.857773 3.266689 7.538567 6.458230 4.182785 4.477284 7.437377 4.816403 4.538043 5.686264 1.791987 0.000000 4.452588 4.570185 9.860733 9.912838 7.204799 6.954529 3.845418 2.107157 9.299879 6.432846 5.340514 2.635215 3.409338 6.087676 3.055791 3.466583 1.093475 2.161188 6.607894 6.693235 3.939055 3.426640 7.604659 7.680805 4.898799 4.498404 8.073636 5.110038 5.743271 5.757779 2.551434 3.670967 0.000000 5.227761 2.702317 8.983233 9.570185 8.774638 8.875816 3.429599 3.411722 8.681540 8.239883 4.692579 4.653695 3.962003 5.420530 5.203518 2.190147 2.152668 1.089977 5.487442 6.469155 5.643444 5.814919 6.566399 7.413434 6.571020 6.724678 7.433848 7.041708 5.448195 4.669467 4.777699 5.463195 2.523865 0.000000 5.160609 2.595832 4.852201 5.782348 9.945605 11.095505 3.358853 5.513083 4.669782 10.015234 2.743688 6.872574 4.591272 2.175114 7.380032 3.252457 5.472650 4.540559 1.095104 3.441445 6.929522 8.605073 2.176748 3.932619 7.803827 9.338675 3.424504 8.958032 3.752103 2.498898 7.621458 7.007347 6.469161 4.968811 0.000000 2.672268 5.280065 5.780852 4.850017 8.438885 9.735859 3.477750 4.667307 4.668217 8.550752 2.746371 5.269827 3.374200 2.174538 5.755200 4.778594 5.666916 5.741482 3.441466 1.094859 5.102562 7.167370 3.931152 2.175914 6.084011 7.911811 3.423212 7.421655 2.458682 3.723510 6.236497 4.745498 6.620571 6.739807 4.338268 0.000000 2.913657 5.879415 7.549189 6.774676 4.844506 5.777240 4.015445 2.936011 6.636812 4.666063 4.807712 2.752300 3.016061 4.685987 2.180766 4.809173 3.855399 4.684061 5.526407 4.315364 1.095412 3.441618 5.982212 4.878086 2.169725 3.932012 5.675573 3.420721 4.926585 5.815566 3.821786 2.797629 4.248094 5.576541 6.107816 4.025909 0.000000 5.507063 7.676693 11.601125 11.085059 5.772618 4.836182 6.250229 3.875256 10.829724 4.660653 7.589426 2.756881 5.149125 8.157089 2.180501 6.453398 4.068124 5.400680 8.956030 8.224837 3.444183 1.096277 9.739049 9.067493 3.929106 2.169208 9.773107 3.417064 7.645605 8.310583 2.378551 3.509863 3.365115 5.876172 9.135744 7.823898 4.348255 0.000000 6.643726 4.990717 2.430626 3.973886 9.857590 11.414771 5.409701 7.238562 2.691680 10.245121 4.743481 8.402540 6.334457 3.458367 8.539951 5.479609 7.311740 6.557333 2.192301 3.929023 7.706236 9.746451 1.093014 3.450638 8.228303 10.181697 2.169817 9.470089 5.567251 4.810539 9.314203 8.485254 8.214822 6.948534 2.538824 5.023838 6.836827 10.482520 0.000000 4.969300 6.785843 3.972590 2.428591 8.343429 10.106098 5.486378 6.621444 2.690618 8.827025 4.745682 7.156757 5.520209 3.459022 7.189089 6.503852 7.461816 7.441831 3.930293 2.193287 6.123470 8.510585 3.450733 1.093084 6.627911 8.898414 2.169687 8.040136 4.792649 5.545501 8.224552 6.744771 8.338540 8.309598 5.025370 2.538629 5.071869 9.367455 4.333881 0.000000 5.427587 7.810838 8.021880 7.176563 2.432776 3.976117 6.319914 5.152728 7.243562 2.695057 7.087464 4.741239 5.479716 6.642934 3.457748 6.848482 5.707411 6.513393 7.166615 6.128536 2.190933 3.925580 7.217520 6.181363 1.093132 3.449359 6.736638 2.170551 7.323986 8.058340 5.610694 4.961877 5.761319 7.167877 7.785363 6.014237 2.528215 5.021820 7.869959 6.132140 0.000000 7.157580 9.240680 11.905945 11.324637 3.968381 2.422463 7.928352 5.741512 11.202783 2.687857 9.200429 4.745610 6.886001 9.412972 3.459808 8.089413 5.858271 7.050727 10.046509 9.297355 3.929288 2.195449 10.536861 9.821242 3.449676 1.092995 10.417072 2.167772 9.366783 10.006270 4.751845 5.393991 5.153752 7.409795 10.329652 9.001552 5.024598 2.528630 11.178209 9.971035 4.332717 0.000000 0.2013497 0.0949630 0.0717623 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= 290 290 290 290 290 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 15232 LenP2D= 46958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 290 290 291 291 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1362.09639143831 -1362.17465685649 -0.078265418185 -1351.26768354252 10.906973313970 -1362.19183435574 -10.924150813218 -1362.48270729311 -0.290872937369 -1362.66362348383 -0.180916190715 -1362.75410105781 -0.090477573985 -1362.81029930429 -0.056198246474 -1362.81492671890 -0.004627414609 -1362.82528562046 -0.010358901570 -1362.82592149057 -0.000635870103 -1362.82597100592 -0.000049515355 -1362.82601224085 -0.000041234931 -1362.82605897514 -0.000046734281 -1362.82608635176 -0.000027376620 -1362.82609443855 -0.000008086790 -1362.82609585748 -0.000001418937 -1362.82610157859 -0.000005721109 -1362.82609729107 0.000004287519 -1362.82610201296 -0.000004721890 -1362.82610236410 -0.000000351136 -1362.82610238127 -0.000000017169 -1362.82610238247 -0.000000001198 -1362.82610238258 -0.000000000113 -1362.82610238263 -0.000000000052 -1362.82610238261 0.000000000016 -1362.82610238 26 1.358284544928e+03 -8.114766576676e+03 2.927954406831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38219166e+00 3.59785434e+00 -5.72865038e-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 8 8 8 8 8 8 7 7 7 7 6 6 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 0.000151220 -0.027088856 -0.060628289 -0.067115779 0.013124195 0.039132733 -0.051689300 -0.013900842 0.079959084 0.028991535 -0.066421779 -0.063186988 -0.043312375 -0.078072054 -0.038151676 0.075485230 0.001280140 0.060025223 0.013430698 0.002979746 -0.003882944 -0.002731543 0.004894457 0.006040539 0.018451888 0.065131200 -0.013768782 -0.025875049 0.062969884 -0.017667619 -0.006022847 0.013571860 -0.005787860 -0.000576483 0.007798416 -0.014672386 0.002629750 0.028351780 0.053952214 0.000835576 0.010827413 -0.004848178 0.000785521 0.012188918 -0.003803808 0.055990574 -0.012525693 -0.041592366 0.010099828 -0.004450806 -0.016652662 -0.013797338 0.006558852 0.019528983 -0.004281303 0.006282839 0.007652337 0.003999380 0.000481591 -0.007117496 -0.008453549 -0.002572915 -0.006393589 0.001820160 0.002280148 0.001419609 -0.007062158 -0.007923919 0.010796853 0.002180129 -0.014329138 -0.005710506 -0.003610885 -0.014235722 -0.002669644 0.012001796 -0.005812725 0.009788363 0.002796831 0.009579016 -0.001958066 -0.003594544 0.009331044 -0.002311894 0.003896133 -0.002103659 0.009929638 0.010008359 -0.005991114 0.000940621 -0.005088139 -0.004305600 0.002951423 -0.002937883 -0.000418665 0.013362147 -0.002601347 -0.000919937 -0.002560333 0.002424467 -0.000414666 -0.000609131 -0.000213928 -0.000425430 -0.001702086 -0.000224357 0.001083899 -0.000787255 0.001707689 0.000411696 0.000429822 0.001509007 0.003913375 0.000649994 0.000720078 -0.000919506 -0.001693729 -0.001134876 0.000061304 0.001580770 0.001845486 0.001155629 0.001257721 -0.001437651 -0.001424376 -0.001240788 0.079959084 0.023652063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.86315402831 -1362.86321519876 -0.000061170450 -1362.86321450540 0.000000693360 -1362.86321536656 -0.000000861161 -1362.86321547440 -0.000000107841 -1362.86321564968 -0.000000175284 -1362.86321566187 -0.000000012185 -1362.86321566231 -0.000000000440 -1362.86321566239 -0.000000000085 -1362.86321566245 -0.000000000056 -1362.86321566245 -0.000000000003 -1362.86321566 11 1.356768951788e+03 -8.001778995917e+03 2.872360637005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85918 0.96929 0.87250 1.29763 1.06326 1.02349 0.42909 0.38210 0.24778 1.13252 0.85915 0.97344 0.86688 1.10056 1.05631 1.21742 0.27163 0.38744 0.39065 1.13276 0.85882 0.99162 0.93047 0.99271 1.33671 0.95579 0.31665 0.43823 0.25194 1.13276 0.85882 0.99144 0.93045 1.11139 1.13829 1.03578 0.38118 0.33167 0.29565 1.13277 0.85881 0.99258 0.93093 1.21610 0.98703 1.08050 0.37696 0.24359 0.37834 1.13277 0.85882 0.99200 0.93086 0.89356 1.35882 1.03206 0.20445 0.44647 0.35309 1.15928 0.83089 0.82895 0.72973 0.95650 1.11396 0.99194 0.10367 0.40161 0.09229 1.15918 0.83104 0.82440 0.71376 0.96147 1.13035 0.99672 0.09220 0.38406 0.08848 1.15967 0.83046 0.89558 0.64579 0.96064 0.99969 0.94605 0.24729 0.17678 0.11165 1.15967 0.83046 0.89558 0.64404 0.95929 0.98435 0.96392 0.10662 0.13821 0.28877 1.17426 0.81415 0.72861 0.74082 0.79732 0.91682 0.94274 0.09991 0.12671 0.24531 1.17426 0.81414 0.72754 0.73780 0.80394 0.92234 0.93371 0.10193 0.16682 0.19494 1.17443 0.81439 0.79158 0.12855 0.84712 0.80564 0.85765 0.11977 0.13257 0.04577 1.17444 0.81395 0.76043 0.39249 0.79905 0.88825 0.88205 0.09343 -0.15275 -0.15971 1.17443 0.81397 0.76053 0.38600 0.90257 0.90021 0.77182 -0.20825 -0.21470 0.15996 1.17454 0.81409 0.79506 0.23008 0.91557 0.76047 0.81713 0.02938 0.15368 0.08766 1.17441 0.81416 0.77064 0.43605 0.99264 0.77219 0.82127 0.08832 0.19132 0.01641 1.17428 0.81418 0.74634 0.54696 0.88213 0.83384 0.93852 -0.03106 0.23894 0.16566 1.17439 0.81401 0.75376 0.58077 0.79367 0.92710 0.89159 0.16528 0.10285 0.14791 1.17439 0.81401 0.75354 0.57682 0.80968 0.90320 0.89925 0.21522 0.02474 0.19052 1.17437 0.81401 0.75164 0.57854 0.93276 0.90411 0.77977 0.19165 -0.01109 0.21312 1.17438 0.81404 0.75069 0.57610 0.90021 0.93534 0.77954 0.08285 0.19430 0.22130 1.17438 0.81403 0.75495 0.56815 0.80810 0.90816 0.89779 0.20161 0.08504 0.15204 1.17438 0.81403 0.75466 0.56682 0.78887 0.94072 0.88499 0.16904 0.14388 0.12925 1.17439 0.81402 0.75550 0.57310 0.88942 0.96583 0.75746 0.07649 0.16450 0.18881 1.17439 0.81403 0.75575 0.56572 0.94449 0.90033 0.76811 0.16885 0.05644 0.20230 1.17441 0.81400 0.76921 0.37005 0.85482 0.78524 0.92905 0.10886 -0.06709 -0.11603 1.17441 0.81399 0.76934 0.37302 0.90029 0.83103 0.83754 -0.13961 -0.11594 0.17614 0.50814 0.23092 0.50587 0.22664 0.51265 0.23802 0.50027 0.21419 0.51212 0.22755 0.50603 0.23146 0.50948 0.20419 0.51093 0.21160 0.51176 0.22152 0.51413 0.23994 0.50640 0.20640 0.50657 0.20694 0.50542 0.20166 0.50585 0.20344 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 O O O O O O N N N N C C 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 -0.276831 -0.256021 -0.205709 -0.207446 -0.197607 -0.202898 -0.208817 -0.181653 0.026403 0.029087 -0.586648 -0.577435 0.282539 0.508387 0.553460 0.222327 -0.077422 -0.309784 -0.351329 -0.361371 -0.328869 -0.428751 -0.364254 -0.366641 -0.359501 -0.350421 0.377481 0.379799 0.260933 0.267489 0.249337 0.285547 0.260328 0.262516 0.286334 0.277476 0.266719 0.245932 0.287204 0.286482 0.292917 0.290713 0.00000 1.49530626e+00 3.61669010e+00 -5.96857896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8007 9.1927 -1.5171 10.0624 -189.2623 -187.2503 -164.0962 12.8401 0.1043 3.7148 -9.0593 -7.0474 16.1067 12.8401 0.1043 3.7148 -26.5668 141.4441 10.9362 78.2448 247.5576 -61.3775 -2.0542 -6.5385 -23.6085 49.2745 -13480.2596 -5831.1714 -1175.3293 280.2753 -635.1636 -145.3568 -65.1182 -355.3188 -17.5014 -3763.7552 -2307.2859 -1094.0527 132.1065 -148.0825 27.7935 0 -1362.8632157 4.529E-9 9.836E-6 -6.7353855,-5.2395661,11.9749516,9.5462677,0.0775305,2.7618767 C01 [X(C18H14N4O6)] 1.4953063 3.6166901 -0.5968579 @ 0.000001863 -0.000001978 -0.000006307 -0.000005543 -0.000004275 0.000008087 -0.000009210 0.000000259 0.000015830 0.000008153 -0.000008671 -0.000016289 -0.000010676 -0.000007361 -0.000001850 0.000015677 0.000006610 0.000005342 0.000010749 0.000005629 -0.000002331 -0.000017293 0.000004587 0.000006608 0.000006180 0.000009813 -0.000000221 -0.000001247 0.000009479 -0.000006534 -0.000004190 -0.000006701 0.000002430 0.000009593 -0.000022076 -0.000008728 0.000006535 -0.000004453 -0.000015450 0.000000678 0.000017993 -0.000000241 0.000017440 0.000036756 -0.000004375 -0.000022006 0.000015392 0.000002472 0.000001939 0.000002297 0.000005011 0.000019612 -0.000007446 0.000002648 -0.000005299 0.000000273 0.000007486 0.000004766 -0.000014350 -0.000011104 -0.000013326 -0.000020117 -0.000002886 -0.000002987 0.000001031 0.000005355 0.000007377 0.000011198 -0.000003964 0.000002702 0.000018085 0.000001841 -0.000013233 0.000013924 -0.000007039 -0.000012755 0.000003066 -0.000006873 -0.000012545 -0.000036018 0.000005218 0.000026558 -0.000023167 0.000013205 -0.000000740 0.000001289 0.000006335 0.000005227 -0.000002426 -0.000001746 0.000001277 0.000007438 -0.000005391 -0.000006283 0.000004757 0.000015533 -0.000001998 -0.000001432 -0.000005267 -0.000007743 -0.000000858 0.000002988 -0.000000872 -0.000004371 0.000000800 -0.000002025 -0.000000601 0.000000715 0.000002870 -0.000000935 0.000000335 0.000000181 0.000001942 -0.000001783 -0.000001424 -0.000001799 0.000002408 0.000001713 -0.000002848 -0.000002401 -0.000000946 -0.000000588 -0.000000149 0.000001251 0.000000654 0.000000282 368.2157999999997 AuxInfo=1/0/N:21,22,19,20,25,26,23,24,18,17,12,11,15,14,28,27,16,13,8,7,10,9,2,1,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:42O1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7s8;s11;s12;s2s7;s8;s16s17;s14;s14;s15;s15;s19;s20;s21;s22;s9s23s24;s10s25s26;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269598 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H14N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2157999999997 0 1 AuxInfo=1/0/N:21,22,19,20,25,26,23,24,18,17,12,11,15,14,28,27,16,13,8,7,10,9,2,1,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:42O1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7s8;s11;s12;s2s7;s8;s16s17;s14;s14;s15;s15;s19;s20;s21;s22;s9s23s24;s10s25s26;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24205.inp" -scrdir="/scratch/" chk=000269598-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 000269598 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 16 16 16 16 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000031 0.119977 0.026594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.075695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.7861839651 308 728 308 99 99 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 42 42 42 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 0 368.2157999999997 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9.808801 0.000000 2.785529 2.779392 6.523230 6.523346 9.437656 10.349832 1.495491 3.752987 5.816650 9.299959 0.000000 2.788927 5.611203 9.660499 9.115065 6.521429 6.520061 3.751304 1.489225 8.802386 5.816965 4.963238 0.000000 1.266104 3.662736 7.836455 7.503700 7.709653 8.278868 1.406476 1.420520 7.011884 7.339236 2.472748 2.490711 0.000000 3.397974 3.453308 5.028927 5.028562 9.001809 10.217127 2.513454 4.528066 4.291550 9.071205 1.525162 5.643035 3.287379 0.000000 3.708121 6.372798 9.536790 8.928774 5.028562 5.026984 4.657201 2.514690 8.705501 4.293421 5.851537 1.523667 3.481243 6.201561 0.000000 3.692140 1.265520 7.539732 7.955005 8.893429 9.422367 1.444417 2.858043 7.090736 8.551012 2.512902 4.347254 2.536722 3.354946 5.142963 0.000000 3.611578 3.638881 9.023177 9.085418 7.450039 7.507688 2.754275 1.390734 8.439529 6.824060 4.249754 2.501323 2.455695 5.036272 3.192646 2.457547 0.000000 4.137880 2.422792 8.507841 8.880570 8.312235 8.536047 2.438837 2.419575 8.070814 7.806707 3.811876 3.776037 2.872067 4.602374 4.453016 1.457905 1.371113 0.000000 4.686480 3.321145 4.184441 4.806725 9.397210 10.693254 3.335039 5.393913 3.781752 9.550794 2.553172 6.624663 4.345192 1.420157 7.045947 3.637367 5.596995 4.893666 0.000000 3.307982 4.794664 4.806043 4.183506 8.524766 9.917721 3.403650 4.922757 3.781079 8.710369 2.554436 5.735055 3.660945 1.419479 6.131153 4.490742 5.706240 5.562409 2.453660 0.000000 3.673697 6.419812 8.431921 7.716039 4.183776 4.805289 4.684018 3.094790 7.580302 3.783130 5.671253 2.552279 3.620526 5.668121 1.420169 5.286174 3.836857 4.856150 6.441859 5.392754 0.000000 5.077124 7.413842 10.716599 10.144746 4.802873 4.180336 5.904747 3.630102 9.936725 3.780596 7.182459 2.552131 4.786575 7.566035 1.416965 6.196185 3.959951 5.260604 8.336535 7.529518 2.449884 0.000000 5.631040 4.588412 2.776949 3.653431 9.344520 10.876428 4.592111 6.425628 2.496286 9.683817 3.851105 7.540269 5.426935 2.456370 7.738597 4.896518 6.657844 6.025443 1.408274 2.836409 6.914118 9.005689 0.000000 4.540578 5.754109 3.652725 2.775683 8.461365 10.110658 4.643575 6.033870 2.495570 8.851184 3.852642 6.767345 4.893317 2.456867 6.911073 5.565487 6.751900 6.585238 2.837622 1.408609 5.942758 8.260030 2.471797 0.000000 5.010349 7.477130 8.660554 7.902366 2.777794 3.654173 5.929023 4.422141 7.871477 2.499278 6.868485 3.848970 4.971893 6.660222 2.455784 6.415604 4.960269 5.916352 7.278400 6.283948 1.406799 2.832838 7.532889 6.571062 0.000000 6.125520 8.357158 10.916168 10.306142 3.649291 2.771371 6.945435 4.819151 10.179405 2.494227 8.174211 3.852521 5.886093 8.350804 2.457847 7.194163 5.061436 6.259819 9.014759 8.207940 2.836696 1.409755 9.506448 8.740773 2.470595 0.000000 5.546534 5.644106 2.382270 2.382300 8.880030 10.585618 5.104110 6.682073 1.485453 9.336928 4.331218 7.582543 5.631142 2.806101 7.659593 5.708960 7.152728 6.762894 2.425014 2.424376 6.670619 8.953907 1.412172 1.411969 7.187961 9.363878 0.000000 6.071665 8.361738 9.947804 9.258853 2.381202 2.381309 6.929976 5.111717 9.216787 1.486989 8.013304 4.329990 5.935445 7.932530 2.806433 7.264972 5.458648 6.521575 8.522686 7.643884 2.424509 2.422248 8.823453 7.972848 1.412882 1.409970 8.550897 0.000000 2.415493 3.747901 7.129624 6.826524 9.713466 10.593976 2.098910 3.926481 6.287437 9.547538 1.101230 4.912030 2.548344 2.173372 5.926465 3.343037 4.687142 4.492174 3.427005 2.682738 5.810742 7.280549 4.599788 4.072037 7.072532 8.335130 4.828886 8.220014 0.000000 3.776173 2.345601 6.830907 7.117570 10.365818 11.220290 2.085583 4.435668 6.283409 10.203399 1.101860 5.748948 3.308155 2.171993 6.711364 2.542672 4.675258 3.962235 2.702381 3.407117 6.624683 7.984005 4.083020 4.583940 7.818557 9.012084 4.825229 8.914695 1.806735 0.000000 3.638556 6.055756 10.683402 10.199642 7.150756 6.811959 4.397807 2.115398 9.853755 6.293998 5.668611 1.104304 3.257911 6.520066 2.175593 4.807891 2.724278 4.037746 7.481097 6.717423 3.466980 2.638485 8.477620 7.808101 4.630669 4.046285 8.602938 4.833473 5.586657 6.332811 0.000000 2.248898 5.993060 9.624459 8.868242 6.881292 7.047624 3.862926 2.079316 8.661833 6.275531 4.818207 1.104290 2.471098 5.492633 2.169098 4.766614 3.356291 4.490699 6.640693 5.391923 2.857774 3.266689 7.538567 6.458230 4.182786 4.477284 7.437378 4.816404 4.538043 5.686264 1.791987 0.000000 4.452589 4.570185 9.860733 9.912838 7.204799 6.954529 3.845418 2.107158 9.299879 6.432845 5.340515 2.635215 3.409339 6.087676 3.055791 3.466583 1.093476 2.161189 6.607894 6.693236 3.939055 3.426640 7.604659 7.680805 4.898798 4.498404 8.073636 5.110038 5.743271 5.757779 2.551435 3.670968 0.000000 5.227761 2.702316 8.983233 9.570185 8.774639 8.875816 3.429599 3.411722 8.681540 8.239883 4.692580 4.653695 3.962003 5.420530 5.203519 2.190147 2.152668 1.089977 5.487441 6.469156 5.643445 5.814919 6.566400 7.413434 6.571021 6.724679 7.433848 7.041708 5.448195 4.669467 4.777700 5.463195 2.523866 0.000000 5.160609 2.595832 4.852202 5.782348 9.945606 11.095506 3.358853 5.513084 4.669783 10.015234 2.743688 6.872574 4.591271 2.175114 7.380032 3.252457 5.472650 4.540559 1.095104 3.441445 6.929522 8.605073 2.176748 3.932619 7.803828 9.338675 3.424504 8.958032 3.752103 2.498898 7.621459 7.007347 6.469161 4.968811 0.000000 2.672268 5.280065 5.780852 4.850017 8.438885 9.735859 3.477750 4.667307 4.668218 8.550752 2.746371 5.269827 3.374200 2.174538 5.755200 4.778594 5.666917 5.741482 3.441467 1.094860 5.102563 7.167370 3.931152 2.175914 6.084012 7.911811 3.423212 7.421655 2.458682 3.723509 6.236497 4.745498 6.620572 6.739808 4.338268 0.000000 2.913657 5.879415 7.549189 6.774676 4.844506 5.777240 4.015446 2.936011 6.636812 4.666062 4.807713 2.752299 3.016061 4.685987 2.180765 4.809173 3.855399 4.684061 5.526408 4.315365 1.095412 3.441617 5.982212 4.878086 2.169725 3.932011 5.675574 3.420721 4.926585 5.815566 3.821787 2.797629 4.248094 5.576541 6.107817 4.025910 0.000000 5.507063 7.676693 11.601125 11.085059 5.772618 4.836181 6.250229 3.875256 10.829723 4.660652 7.589427 2.756881 5.149125 8.157089 2.180501 6.453398 4.068124 5.400680 8.956029 8.224837 3.444182 1.096276 9.739049 9.067492 3.929106 2.169207 9.773107 3.417064 7.645605 8.310583 2.378551 3.509863 3.365115 5.876173 9.135744 7.823898 4.348254 0.000000 6.643726 4.990717 2.430626 3.973885 9.857590 11.414771 5.409701 7.238562 2.691680 10.245120 4.743481 8.402539 6.334456 3.458367 8.539950 5.479609 7.311740 6.557333 2.192301 3.929023 7.706236 9.746450 1.093014 3.450638 8.228303 10.181697 2.169816 9.470089 5.567251 4.810538 9.314203 8.485254 8.214822 6.948533 2.538824 5.023837 6.836827 10.482520 0.000000 4.969300 6.785843 3.972590 2.428591 8.343429 10.106098 5.486377 6.621444 2.690618 8.827025 4.745681 7.156756 5.520209 3.459022 7.189089 6.503852 7.461815 7.441831 3.930293 2.193287 6.123470 8.510585 3.450732 1.093083 6.627912 8.898414 2.169687 8.040136 4.792648 5.545500 8.224552 6.744771 8.338540 8.309598 5.025370 2.538629 5.071869 9.367455 4.333880 0.000000 5.427586 7.810839 8.021879 7.176562 2.432777 3.976118 6.319914 5.152728 7.243562 2.695057 7.087464 4.741239 5.479716 6.642935 3.457749 6.848482 5.707411 6.513393 7.166615 6.128536 2.190933 3.925581 7.217520 6.181362 1.093132 3.449359 6.736639 2.170552 7.323986 8.058339 5.610695 4.961877 5.761319 7.167878 7.785363 6.014237 2.528215 5.021820 7.869959 6.132140 0.000000 7.157579 9.240680 11.905944 11.324637 3.968381 2.422463 7.928352 5.741512 11.202783 2.687857 9.200430 4.745610 6.886000 9.412972 3.459807 8.089413 5.858271 7.050727 10.046508 9.297356 3.929287 2.195449 10.536861 9.821242 3.449676 1.092995 10.417072 2.167773 9.366782 10.006269 4.751845 5.393991 5.153751 7.409796 10.329652 9.001552 5.024598 2.528630 11.178208 9.971035 4.332717 0.000000 C18H14N4O6 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 0 368.2157999999997 AuxInfo=1/0/N:21,22,19,20,25,26,23,24,18,17,12,11,15,14,28,27,16,13,8,7,10,9,2,1,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:42O1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7s8;s11;s12;s2s7;s8;s16s17;s14;s14;s15;s15;s19;s20;s21;s22;s9s23s24;s10s25s26;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2013497 0.0949630 0.0717623 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= 19306 NPrTT= 101206 LenC2= 15232 LenP2D= 46958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 290 291 291 291 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1362.08347293963 -1362.16459885718 -0.081125917549 -1351.07847952483 11.086119332349 -1362.10854869134 -11.030069166517 -1360.09227790553 2.016270785814 -1362.79492532338 -2.702647417850 -1362.79899300199 -0.004067678613 -1362.83760800771 -0.038615005718 -1362.85748557029 -0.019877562577 -1362.86271902126 -0.005233450976 -1362.86310760294 -0.000388581678 -1362.86312133205 -0.000013729113 -1362.86314406462 -0.000022732571 -1362.86317315696 -0.000029092340 -1362.86312805799 0.000045098975 -1362.86318373265 -0.000055674659 -1362.86318099920 0.000002733447 -1362.86318344729 -0.000002448085 -1362.86318479746 -0.000001350171 -1362.86318505754 -0.000000260085 -1362.86318505860 -0.000000001063 -1362.86318505930 -0.000000000693 -1362.86318505941 -0.000000000115 -1362.86318505939 0.000000000028 -1362.86318506 24 1.356769160798e+03 -8.001779347798e+03 2.872360817975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.18D+02 1.14D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 8.91D+02 9.30D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.64D+00 1.28D-01. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.67D-03 3.74D-03. 118 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.67D-07 5.05D-05. 27 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.56D-11 7.84D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.03D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 652 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.502 8.918 276.605 12.702 -6.717 187.192 547.289 40.065 563.186 70.642 -43.381 469.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6717.500S 2018-02-27T15:21:59.000+01:00 -18.81405 -18.81378 -18.80195 -18.80187 -18.78171 -18.77036 -14.22461 -14.21250 -14.10459 -14.08900 -10.07535 -10.04057 -10.00267 -9.99468 -9.98796 -9.97999 -9.97036 -9.96629 -9.95908 -9.95750 -9.95730 -9.95310 -9.95160 -9.94805 -9.94215 -9.94140 -9.93629 -9.93471 -1.12344 -1.11101 -1.01892 -0.98086 -0.96838 -0.95565 -0.93236 -0.89121 -0.83910 -0.82202 -0.78152 -0.75949 -0.75222 -0.72789 -0.71058 -0.71006 -0.69615 -0.65087 -0.64719 -0.61342 -0.61097 -0.60071 -0.58323 -0.55974 -0.54381 -0.53771 -0.52220 -0.50931 -0.50083 -0.48489 -0.48224 -0.47304 -0.47082 -0.46964 -0.46263 -0.46017 -0.44697 -0.44191 -0.43687 -0.43212 -0.42953 -0.42387 -0.42301 -0.41477 -0.41047 -0.40590 -0.39424 -0.38595 -0.38402 -0.37447 -0.36942 -0.36441 -0.36033 -0.35346 -0.34911 -0.33355 -0.32919 -0.28394 -0.28050 -0.27488 -0.27374 -0.27134 -0.26967 -0.26280 -0.25881 -0.25848 -0.25776 -0.25170 -0.24250 -0.23992 -0.23971 -0.15293 -0.14067 -0.10615 -0.08687 -0.07346 -0.06889 -0.06493 -0.05606 0.02247 0.03625 0.03815 0.05053 0.05484 0.06094 0.06483 0.06683 0.07369 0.08214 0.08857 0.09412 0.09706 0.10996 0.11349 0.12355 0.12660 0.12737 0.13271 0.13499 0.13952 0.14049 0.14411 0.14921 0.15387 0.16054 0.16507 0.17193 0.17300 0.18146 0.18983 0.19285 0.20002 0.20656 0.21192 0.21350 0.22766 0.23638 0.24345 0.25463 0.25670 0.26259 0.26925 0.27124 0.27733 0.28302 0.28854 0.29067 0.29617 0.30155 0.30607 0.30808 0.31051 0.31213 0.31566 0.32068 0.32461 0.32645 0.33002 0.33102 0.33519 0.34508 0.34997 0.35772 0.36105 0.36562 0.36876 0.37205 0.37238 0.37489 0.38155 0.38725 0.39368 0.40490 0.40772 0.41861 0.42631 0.42836 0.43532 0.44258 0.44965 0.45355 0.45805 0.46886 0.46970 0.48587 0.48886 0.50345 0.51798 0.52260 0.52672 0.53436 0.53668 0.54694 0.55109 0.55363 0.56322 0.57531 0.57609 0.59285 0.60789 0.60933 0.61825 0.63334 0.64902 0.65283 0.65766 0.66293 0.66826 0.67153 0.67755 0.68334 0.70760 0.71578 0.72120 0.72568 0.73679 0.74110 0.74281 0.75982 0.77218 0.79409 0.80244 0.81360 0.82049 0.83349 0.83910 0.84371 0.85703 0.86907 0.87501 0.88025 0.88976 0.89599 0.90572 0.91274 0.93398 0.94848 0.95749 0.97112 0.99220 1.00635 1.01602 1.02374 1.02840 1.05073 1.06899 1.07490 1.11115 1.12342 1.14578 1.16182 1.16728 1.20940 1.22337 1.22839 1.24980 1.29597 1.31408 1.34743 1.35190 1.37292 1.40027 1.42217 1.42750 1.47563 1.52332 1.53080 1.54284 1.70768 1.71696 1.73314 1.74068 22.23113 22.27438 22.31095 22.36686 22.48439 22.49117 22.51081 22.52980 22.54864 22.56325 22.57887 22.60699 22.62547 22.65042 22.67603 22.68904 22.73197 22.75028 31.32805 31.34016 31.43695 31.48791 41.43497 41.44672 41.53518 41.54096 41.54808 41.55268 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 O O O O O O N N N N C C 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 -0.276954 -0.256036 -0.205708 -0.207444 -0.197615 -0.202894 -0.209080 -0.181752 0.026418 0.029081 -0.586566 -0.577399 0.282990 0.508580 0.553353 0.222395 -0.077367 -0.309815 -0.351280 -0.361625 -0.328817 -0.428687 -0.364173 -0.366551 -0.359454 -0.350500 0.377370 0.379867 0.260852 0.267478 0.249338 0.285552 0.260300 0.262515 0.286306 0.277501 0.266683 0.245906 0.287161 0.286460 0.292891 0.290721 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 22 23 24 25 26 27 28 O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.276954 -0.256036 -0.205708 -0.207444 -0.197615 -0.202894 -0.209080 -0.181752 0.026418 0.029081 -0.058236 -0.042509 0.282990 0.508580 0.553353 0.222395 0.182933 -0.047301 -0.064974 -0.084124 -0.062134 -0.182781 -0.077011 -0.080091 -0.066563 -0.059779 0.377370 0.379867 0.00000 -1.52536615e+00 -3.57369096e+00 -7.56909834e-01 2.81501738e+02 8.91781706e+00 2.76604561e+02 1.27015635e+01 -6.71736439e+00 1.87192205e+02 -5.8607 -2.9806 -0.0003 0.0004 0.0005 4.1872 8.4819 16.2098 21.5043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4512 16.1279 21.4217 31.9770 35.0514 47.7884 65.8815 71.0175 85.6705 92.8673 121.2189 124.0141 157.2128 182.4360 244.1346 256.7797 270.4905 275.9540 281.5863 289.1871 360.5061 379.0229 388.8759 405.0625 408.4932 409.0855 410.6482 454.0414 461.7256 471.0758 504.0923 506.6947 539.3027 550.6960 595.8383 623.6651 626.3501 627.7194 636.3409 663.5051 674.3133 680.0846 684.4668 727.1069 732.8058 742.4423 770.2891 776.3298 793.0653 805.7262 819.8673 823.4247 855.7660 861.8596 865.5350 881.1650 891.3112 934.8265 946.4652 981.1587 990.8550 995.0227 1002.0127 1004.2827 1006.9409 1009.0017 1052.3471 1082.8577 1090.3191 1091.6871 1113.7056 1117.8999 1167.8840 1182.1590 1182.8465 1190.0232 1211.5128 1216.4469 1220.1607 1221.1500 1224.3392 1287.5574 1298.1796 1304.0113 1323.3442 1346.9731 1367.7524 1369.6991 1370.0618 1376.7189 1400.8900 1402.1205 1419.7786 1425.8687 1427.2581 1454.4516 1464.3226 1480.5244 1482.9614 1572.4641 1597.7477 1600.4105 1608.2061 1611.2358 1621.9044 1652.6081 3018.6806 3050.1196 3077.8439 3114.3727 3135.2418 3148.2847 3153.5972 3155.3055 3169.0811 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