Gaussian 09 GINC-KIMIK2074 CBGUSER 000291460 EM64L-G09RevD.01 11-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 358.20109999999977 0 1 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19086.inp" -scrdir="/scratch/" chk=000291460.chk nprocshared=4 mem=3GB #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 000291460 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 27 10 10 9 9 11 11 8 13 19 37 20 21 26 13 14 28 29 15 16 30 31 17 18 32 33 34 20 35 22 36 21 23 24 25 24 38 27 39 40 26 41 27 42 1.2152 1.2359 1.2192 1.2191 1.2197 1.2197 1.3786 1.3072 1.3836 1.0524 1.4835 1.4547 1.4702 1.5059 1.5375 1.112 1.1115 1.4881 1.5245 1.1089 1.1087 1.401 1.4059 1.0977 1.0978 1.0961 1.4019 1.0976 1.3973 1.0932 1.435 1.4333 1.4023 1.4135 1.3969 1.0916 1.3702 1.0969 1.0963 1.3864 1.1061 1.4257 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 19 3 3 4 1 1 2 5 5 6 13 13 13 14 14 28 7 7 12 12 12 12 16 16 30 13 13 17 14 14 14 32 32 33 15 15 20 15 15 22 8 8 21 9 9 17 10 10 19 18 18 24 19 19 27 20 20 22 21 21 26 11 11 25 23 23 26 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 13 19 37 37 4 20 20 2 21 21 6 26 26 14 28 29 28 29 29 12 15 15 16 30 31 30 31 31 17 18 18 32 33 34 33 34 34 20 35 35 22 36 36 21 23 23 17 24 24 19 25 25 24 38 38 27 39 39 22 40 40 26 41 41 25 27 27 26 42 42 120.6316 118.4023 121.7568 119.8399 125.1451 117.3934 117.4615 123.3303 118.763 117.9066 125.13 117.4157 117.4543 111.7627 110.5065 110.489 110.1871 109.6447 103.9757 127.9335 114.9035 117.1623 111.2725 109.7632 110.5213 109.9306 109.5607 105.6407 120.1746 119.7597 120.0657 111.081 111.874 112.1708 106.8084 107.2122 107.4044 118.841 121.0972 120.0613 120.2575 119.8422 119.8998 119.8298 121.8013 118.3689 119.1566 119.3026 121.5407 123.4694 116.8964 119.6342 120.3459 119.9387 119.7153 121.1698 118.4638 120.3664 118.9469 119.9267 121.1264 120.2964 119.2995 120.4041 120.2008 119.1729 120.6263 119.9043 121.4827 118.6129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 7 7 37 37 3 3 4 4 1 1 2 2 5 5 6 6 14 14 28 28 29 29 13 13 13 28 28 28 29 29 29 7 7 12 12 12 12 12 30 30 30 31 31 31 13 13 18 18 13 13 17 17 15 15 35 35 15 15 36 36 8 8 23 23 8 8 21 21 9 9 17 17 10 10 19 19 18 18 38 38 19 19 39 39 21 21 41 41 11 11 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 8 13 13 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 27 27 27 27 19 37 12 15 21 23 21 23 17 24 17 24 19 25 19 25 25 27 25 27 7 15 7 15 7 15 16 30 31 16 30 31 16 30 31 17 18 17 18 32 33 34 32 33 34 32 33 34 20 35 20 35 22 36 22 36 9 24 9 24 24 38 24 38 10 25 10 25 27 39 27 39 22 40 22 40 26 41 26 41 20 40 20 40 26 42 26 42 11 27 11 27 23 42 23 42 179.1741 -1.1861 -0.2105 -179.8918 179.6164 -0.3763 -0.0305 179.9767 -179.373 0.4689 0.7243 -179.4338 179.9936 -0.0175 -0.0794 179.9095 -179.7291 0.2595 0.205 -179.8064 77.4127 -102.9123 -45.6818 133.9933 -160.2023 19.4728 -176.6164 61.4736 -54.6543 -53.3409 -175.2509 68.6212 60.5168 -61.3933 -177.5212 52.0291 -127.9222 -127.6883 52.3604 -178.7254 62.0182 -58.7557 -56.9126 -176.169 63.0571 58.7569 -60.4994 178.7267 179.4713 -0.7717 -0.5776 179.1794 -179.7236 0.5413 0.3251 -179.41 -179.6955 0.4663 0.5449 -179.2933 0.0565 -179.8153 179.7915 -0.0804 -0.0622 179.9491 179.9307 -0.0579 -179.9621 0.0212 0.0451 -179.9717 -179.93 -0.0105 -0.092 179.8275 -179.8958 0.0693 0.0935 -179.9413 -0.1723 179.9092 179.6998 -0.2187 -0.0651 179.9277 179.952 -0.0552 179.8744 -0.114 -0.0904 179.9212 -179.8886 0.1183 0.0999 -179.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 219 252 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= 18528 NPrTT= 96753 LenC2= 14459 LenP2D= 44508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.10D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00360 0.00432 0.00586 0.00762 0.00772 0.01097 0.01232 0.01536 0.01597 0.01625 0.01630 0.01719 0.01730 0.01768 0.01819 0.01930 0.02036 0.02050 0.02060 0.02067 0.02076 0.02085 0.02094 0.02111 0.02122 0.02125 0.02224 0.03177 0.03578 0.04033 0.04761 0.04851 0.05335 0.05532 0.05608 0.08150 0.09271 0.09676 0.09798 0.10033 0.11848 0.12566 0.15807 0.15819 0.15971 0.15985 0.16000 0.16000 0.16000 0.16001 0.16010 0.16017 0.16092 0.20277 0.20983 0.21900 0.22013 0.22238 0.22423 0.23338 0.23516 0.24313 0.24531 0.24797 0.24972 0.24996 0.25000 0.25000 0.25001 0.25002 0.25011 0.25077 0.25538 0.26567 0.28773 0.29887 0.30959 0.31841 0.32312 0.32442 0.32719 0.32742 0.33048 0.33531 0.33773 0.33925 0.33932 0.33960 0.34044 0.34094 0.34117 0.34421 0.34625 0.35018 0.36404 0.37354 0.38998 0.40029 0.40580 0.40800 0.41537 0.42306 0.42889 0.44837 0.45236 0.45969 0.46125 0.46693 0.48406 0.49556 0.50791 0.60171 0.70088 0.88743 0.93940 0.95476 0.95684 0.95733 0.98257 RFO step: Lambda=-1.24505559D-07. 1 2 3 0.00165187 0.00000116 0.00000000 0.00000054 0.00000003 0.00000003 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 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 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 2.42893 2.49315 2.43799 2.43745 2.44407 2.44131 2.60955 2.51527 2.60670 1.96754 2.81576 2.76373 2.78929 2.87450 2.95061 2.09595 2.08497 2.81081 2.91478 2.09232 2.09197 2.68695 2.69065 2.08709 2.08941 2.09030 2.65140 2.06270 2.66963 2.06755 2.73179 2.70662 2.67151 2.66910 2.66138 2.06810 2.63140 2.06205 2.06495 2.64295 2.06541 2.69033 2.06566 2.04936 2.10060 2.17956 2.00292 2.16734 2.05537 2.06047 2.12769 2.08682 2.06867 2.16946 2.05152 2.06221 1.97587 1.92394 1.92344 1.89586 1.90493 1.83422 2.16065 2.01269 2.10954 1.94830 1.90604 1.91693 1.92522 1.91062 1.85440 2.09730 2.12104 2.06482 1.93582 1.93499 1.94408 1.87985 1.88161 1.88503 2.08491 2.09996 2.09831 2.11370 2.09778 2.07165 2.11395 2.11371 2.05551 2.06860 2.07266 2.14192 2.13436 2.03665 2.11218 2.10628 2.08852 2.08839 2.11465 2.05267 2.11586 2.05473 2.09182 2.13664 2.07675 2.09581 2.11063 2.07784 2.08420 2.12115 2.08612 2.11938 2.07769 3.13224 -0.02620 0.00818 3.12348 3.13126 -0.00738 0.00488 -3.13376 3.13664 -0.00280 -0.00663 3.13712 3.13227 -0.01145 -0.01168 3.12779 -3.13891 0.00168 0.00237 -3.14022 1.44182 -1.67209 -0.68568 2.48360 -2.70248 0.46680 -3.03680 1.11287 -0.91425 -0.89366 -3.02718 1.22889 1.09724 -1.03628 -3.06339 0.19995 -2.93390 -2.96710 0.18224 -3.10687 1.08867 -1.01098 -0.98440 -3.07205 1.11148 1.05012 -1.03752 -3.13717 -3.13726 0.00842 -0.00316 -3.14066 3.13577 0.00604 0.00177 -3.12795 -3.13828 0.00107 -0.00077 3.13858 0.00182 -3.13830 3.13172 -0.00840 -0.00343 3.14038 3.13531 -0.00407 3.14082 0.00140 0.00208 -3.13734 -3.14137 0.00086 0.00247 -3.13849 -3.13609 0.00405 0.00340 -3.13965 -0.00387 3.13707 3.13624 -0.00600 0.00050 -3.14105 3.13984 -0.00172 3.13986 -0.00071 -0.00027 -3.14083 3.14138 -0.00025 -0.00125 3.14031 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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0.00004 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00005 0.00005 0.00002 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00006 0.00003 0.00002 0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00001 0.00007 0.00008 -0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00000 -0.00004 0.00008 -0.00007 0.00007 0.00006 0.00004 -0.00007 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00030 0.00008 0.00058 0.00182 0.00012 0.00008 -0.00022 -0.00026 -0.00012 -0.00014 0.00004 0.00002 -0.00009 -0.00007 0.00004 0.00007 0.00007 0.00007 0.00000 0.00000 0.00171 0.00040 0.00163 0.00032 0.00157 0.00026 -0.00053 -0.00050 -0.00054 -0.00049 -0.00046 -0.00050 -0.00041 -0.00038 -0.00041 -0.00098 -0.00096 0.00022 0.00025 -0.00028 -0.00026 -0.00027 -0.00029 -0.00027 -0.00029 -0.00030 -0.00028 -0.00029 0.00009 0.00006 0.00006 0.00004 -0.00007 -0.00010 -0.00004 -0.00007 -0.00006 -0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00010 -0.00012 -0.00006 -0.00008 0.00009 0.00007 0.00005 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00004 0.00004 -0.00001 0.00004 0.00004 0.00003 0.00003 -0.00007 -0.00001 -0.00007 -0.00002 2.42888 2.49315 2.43797 2.43741 2.44403 2.44128 2.60952 2.51525 2.60672 1.96760 2.81579 2.76375 2.78932 2.87447 2.95067 2.09595 2.08497 2.81081 2.91475 2.09231 2.09196 2.68697 2.69062 2.08708 2.08940 2.09028 2.65137 2.06269 2.66962 2.06755 2.73180 2.70663 2.67150 2.66912 2.66138 2.06810 2.63140 2.06206 2.06495 2.64294 2.06542 2.69030 2.06567 2.04935 2.10054 2.17955 2.00299 2.16742 2.05533 2.06043 2.12771 2.08677 2.06870 2.16951 2.05150 2.06218 1.97585 1.92394 1.92340 1.89593 1.90485 1.83429 2.16071 2.01273 2.10947 1.94828 1.90605 1.91696 1.92520 1.91061 1.85441 2.09734 2.12101 2.06482 1.93582 1.93501 1.94408 1.87983 1.88162 1.88504 2.08488 2.09997 2.09833 2.11371 2.09777 2.07164 2.11399 2.11370 2.05549 2.06859 2.07263 2.14197 2.13441 2.03657 2.11220 2.10628 2.08850 2.08841 2.11466 2.05268 2.11584 2.05470 2.09182 2.13666 2.07672 2.09585 2.11062 2.07783 2.08418 2.12118 2.08612 2.11937 2.07770 3.13194 -0.02612 0.00876 3.12530 3.13138 -0.00730 0.00467 -3.13401 3.13652 -0.00294 -0.00659 3.13714 3.13218 -0.01152 -0.01163 3.12785 -3.13884 0.00175 0.00238 -3.14022 1.44353 -1.67168 -0.68405 2.48392 -2.70091 0.46707 -3.03733 1.11237 -0.91478 -0.89415 -3.02764 1.22839 1.09683 -1.03666 -3.06381 0.19897 -2.93486 -2.96687 0.18249 -3.10715 1.08842 -1.01125 -0.98469 -3.07232 1.11120 1.04982 -1.03780 -3.13747 -3.13718 0.00848 -0.00310 -3.14063 3.13570 0.00594 0.00173 -3.12803 -3.13834 0.00103 -0.00081 3.13856 0.00183 -3.13832 3.13176 -0.00839 -0.00353 3.14026 3.13525 -0.00415 3.14091 0.00147 0.00213 -3.13731 -3.14135 0.00089 0.00248 -3.13847 -3.13608 0.00407 0.00344 -3.13960 -0.00386 3.13707 3.13628 -0.00597 0.00052 -3.14109 3.13988 -0.00173 3.13990 -0.00067 -0.00023 -3.14080 3.14131 -0.00027 -0.00132 3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.006612 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.817604e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 27 10 10 9 9 11 11 8 13 19 37 20 21 26 13 14 28 29 15 16 30 31 17 18 32 33 34 20 35 22 36 21 23 24 25 24 38 27 39 40 26 41 27 42 1.2853 1.3193 1.2901 1.2898 1.2933 1.2919 1.3809 1.331 1.3794 1.0412 1.49 1.4625 1.476 1.5211 1.5614 1.1091 1.1033 1.4874 1.5424 1.1072 1.107 1.4219 1.4238 1.1044 1.1057 1.1061 1.4031 1.0915 1.4127 1.0941 1.4456 1.4323 1.4137 1.4124 1.4083 1.0944 1.3925 1.0912 1.0927 1.3986 1.093 1.4237 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 19 3 3 4 1 1 2 5 5 6 13 13 13 14 14 28 7 7 12 12 12 12 16 16 30 13 13 17 14 14 14 32 32 33 15 15 20 15 15 22 8 8 21 9 9 17 10 10 19 18 18 24 19 19 27 20 20 22 21 21 26 11 11 25 23 23 26 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 13 19 37 37 4 20 20 2 21 21 6 26 26 14 28 29 28 29 29 12 15 15 16 30 31 30 31 31 17 18 18 32 33 34 33 34 34 20 35 35 22 36 36 21 23 23 17 24 24 19 25 25 24 38 38 27 39 39 22 40 40 26 41 41 25 27 27 26 42 42 117.42 120.3553 124.8796 114.7588 124.1794 117.7642 118.0564 121.9074 119.5661 118.5263 124.3008 117.5435 118.1557 113.2088 110.2335 110.2052 108.6246 109.1442 105.093 123.7961 115.3187 120.8679 111.6294 109.2081 109.8318 110.3071 109.4706 106.2493 120.1662 121.5269 118.3055 110.9143 110.8667 111.3878 107.7077 107.8085 108.0044 119.4566 120.3187 120.2243 121.1062 120.1937 118.6967 121.1206 121.1069 117.7722 118.5223 118.7545 122.7231 122.2898 116.6912 121.0189 120.6808 119.6633 119.6559 121.1607 117.6095 121.2297 117.7273 119.8523 122.4204 118.9889 120.0808 120.9302 119.0514 119.4157 121.5328 119.526 121.4313 119.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 8 8 7 7 37 37 3 3 4 4 1 1 2 2 5 5 6 6 14 14 28 28 29 29 13 13 13 28 28 28 29 29 29 7 7 12 12 12 12 12 30 30 30 31 31 31 13 13 18 18 13 13 17 17 15 15 35 35 15 15 36 36 8 8 23 23 8 8 21 21 9 9 17 17 10 10 19 19 18 18 38 38 19 19 39 39 21 21 41 41 11 11 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 8 13 13 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 27 27 27 19 37 12 15 21 23 21 23 17 24 17 24 19 25 19 25 25 27 25 27 7 15 7 15 7 15 16 30 31 16 30 31 16 30 31 17 18 17 18 32 33 34 32 33 34 32 33 34 20 35 20 35 22 36 22 36 9 24 9 24 24 38 24 38 10 25 10 25 27 39 27 39 22 40 22 40 26 41 26 41 20 40 20 40 26 42 26 42 11 27 11 27 23 42 23 179.4642 -1.5011 0.4689 178.9624 179.4078 -0.423 0.2799 -179.551 179.7163 -0.1604 -0.3797 179.7436 179.4659 -0.6561 -0.669 179.2089 -179.846 0.0964 0.1361 -179.9215 82.6099 -95.8035 -39.2865 142.3001 -154.8406 26.7459 -173.9956 63.7625 -52.3824 -51.2029 -173.4449 70.4102 62.8673 -59.3746 -175.5195 11.4565 -168.1001 -170.002 10.4413 -178.0104 62.3763 -57.925 -56.4021 -176.0154 63.6834 60.1677 -59.4456 -179.7468 -179.752 0.4825 -0.1813 -179.9468 179.6662 0.346 0.1016 -179.2186 -179.8101 0.0614 -0.0444 179.8271 0.1041 -179.8115 179.4343 -0.4813 -0.1965 179.9307 179.6398 -0.233 179.9556 0.0802 0.1192 -179.7561 -179.9871 0.049 0.1416 -179.8222 -179.6846 0.232 0.195 -179.8884 -0.222 179.7409 179.6936 -0.3436 0.0287 -179.9691 179.8995 -0.0983 179.9005 -0.0406 -0.0152 -179.9564 179.9876 -0.0145 -0.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.20109999999977 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157440 0.000000 11.744896 10.165432 0.000000 10.107408 8.693118 2.164273 0.000000 6.157583 7.029395 10.917355 9.258250 0.000000 4.770832 6.204551 12.232105 10.480067 2.165001 0.000000 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6.493464 4.571080 10.285657 9.638589 11.003607 10.463678 5.434112 5.167807 9.335514 5.754012 10.106494 3.532049 4.756669 2.194337 5.657012 1.104440 6.977289 5.551551 6.249386 7.962169 6.508712 6.778782 7.428037 7.912759 7.815059 8.736394 8.577156 3.766226 3.823101 2.518687 2.529537 0.000000 5.300479 3.264333 10.216290 9.329028 10.169287 9.510817 4.769220 4.256580 9.163792 4.560024 9.204598 2.844762 4.222389 2.194661 5.400746 1.105669 6.692168 5.565731 5.322250 7.835459 5.455947 6.926583 6.634145 7.973437 6.803235 7.822657 7.761857 2.552688 3.233158 3.109812 2.524807 1.784696 0.000000 7.022322 4.871516 9.688247 9.197349 11.432146 11.011772 5.228309 5.174530 8.788537 6.170445 10.574466 2.817274 4.268343 2.201598 5.028608 1.106138 6.438374 4.732191 6.438215 7.348334 6.869247 5.946534 7.594305 7.175893 8.262781 9.138672 8.855236 3.033676 2.627733 2.572945 3.107810 1.786222 1.789440 0.000000 7.878095 6.308119 3.969396 2.428519 7.637219 8.666036 2.459487 3.747598 2.689047 6.620405 7.555454 4.246210 2.741975 5.182111 2.186344 6.633372 1.091531 3.440016 4.303393 2.168381 5.745044 3.919570 3.890138 3.453722 6.604228 6.304167 5.056211 4.748014 4.636165 5.170930 5.152284 7.369218 6.937176 6.952921 0.000000 8.669730 6.445671 6.079325 6.086021 11.021399 11.368426 4.064793 5.004697 5.371080 7.467992 10.542062 2.660183 2.770655 3.132197 2.188896 4.060043 3.441269 1.094098 6.321649 3.881044 7.426145 2.162669 6.861871 3.430848 8.744244 9.088676 8.249945 3.671345 2.084616 2.616208 3.979404 4.729979 4.843240 3.785175 4.356619 0.000000 3.741600 1.747074 8.457343 6.985659 7.038214 6.742460 2.152990 1.041175 7.223892 2.490012 6.198257 2.491258 2.610006 2.902685 4.084632 3.688694 4.849979 5.072834 2.046893 6.234069 2.579195 6.424515 3.353623 6.941263 3.985561 4.743719 4.506458 1.990860 3.522106 3.828721 2.446753 4.415935 3.326135 4.443020 4.598958 5.005735 0.000000 10.963205 8.797666 4.844909 5.774672 12.451462 13.148773 5.814610 7.012421 4.664490 9.719169 12.181100 5.054475 4.712360 5.521919 3.456125 6.461831 3.922544 2.173411 8.201419 3.413219 9.465805 1.094390 8.408393 2.169409 10.684274 10.792201 9.740358 6.035313 4.460211 4.803430 6.253958 7.002057 7.304404 6.096118 5.013947 2.479707 7.234169 0.000000 5.806598 4.950694 6.534288 4.469730 4.840643 5.785791 2.449687 2.659273 5.269233 4.704918 4.670108 4.948888 3.726558 5.594922 4.293026 6.910610 3.859142 5.702418 2.165813 5.031160 3.444542 6.551594 1.091191 6.289561 3.932394 3.433893 2.169165 4.984451 5.803649 5.975454 5.047652 7.539231 6.863088 7.583853 2.901277 6.309474 3.686739 7.617467 0.000000 11.698726 9.749037 2.431117 3.978960 11.858977 12.969575 6.123866 7.491677 2.698349 10.413819 11.850884 6.373773 5.446517 7.054890 3.959207 8.286613 3.450512 3.455383 8.402323 2.174971 9.811889 2.197181 8.176424 1.092726 10.821813 10.602927 9.347344 7.270364 6.048042 6.441429 7.519655 8.881232 9.012068 8.129383 4.338047 4.348816 8.029653 2.535843 7.188704 0.000000 2.380450 3.956369 11.524458 9.476264 3.982789 2.445469 5.854523 4.633286 10.243041 2.641946 2.700261 7.179415 6.950710 7.331825 8.233545 7.842556 8.429087 9.472420 3.477176 9.775515 2.176475 10.691704 3.934375 10.848965 1.092970 2.173022 3.455915 6.553050 8.193738 8.193212 6.493914 8.227989 7.177021 8.758462 7.673564 9.597247 4.689885 11.628099 5.025361 11.864688 0.000000 6.076272 6.164076 8.354189 6.118251 2.428408 3.982273 4.876182 4.617788 7.185527 5.381058 2.699516 7.275991 6.195559 7.785244 6.817906 8.967916 6.267225 8.225058 3.459480 7.288572 3.920349 9.021264 2.172870 8.625442 3.438902 2.175463 1.093103 7.125100 8.195583 8.249593 7.056367 9.499899 8.751447 9.756278 5.231555 8.826494 5.482055 10.096042 2.528254 9.431154 4.340719 0.000000 0.2405976 0.0937832 0.0682226 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= 283 284 284 284 284 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 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= 18528 NPrTT= 96753 LenC2= 14456 LenP2D= 44490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1341.09213503076 -1340.98148641833 0.110648612437 -1341.63794830054 -0.656461882218 -1341.00333678769 0.634611512857 -1341.76390947193 -0.760572684240 -1341.84591488404 -0.082005412113 -1341.84966813782 -0.003753253775 -1341.85632961926 -0.006661481440 -1341.85690790628 -0.000578287024 -1341.85701223722 -0.000104330936 -1341.85702079992 -0.000008562704 -1341.85704627004 -0.000025470117 -1341.85705520585 -0.000008935811 -1341.85704032335 0.000014882497 -1341.85705589731 -0.000015573959 -1341.85705700167 -0.000001104361 -1341.85705700868 -0.000000007008 -1341.85705701077 -0.000000002094 -1341.85705701100 -0.000000000226 -1341.85705701098 0.000000000021 -1341.85705701107 -0.000000000094 -1341.85705701 21 1.337752397385e+03 -7.783363483009e+03 2.779448091041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. 2.40485666e+00 -2.35829588e+00 -8.23855114e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.094236567 -0.028243358 0.011304253 0.074308661 -0.058654562 0.011897326 0.085089409 0.041261970 -0.020329245 -0.068162822 0.033693269 0.060091730 0.018738529 0.093588405 -0.025599855 -0.088600712 -0.040636484 0.014477991 -0.005510922 0.015169703 -0.002859270 0.010416463 -0.011399481 0.003514168 -0.013593942 -0.061463223 -0.032532657 0.015887189 0.066615113 -0.017930405 0.054574311 -0.044402005 0.009499330 0.000269085 -0.002751300 0.008393686 0.011288999 0.001167972 0.003923383 -0.003148010 -0.003215404 -0.006697504 -0.010154327 -0.002917741 0.000499441 -0.002222800 -0.007663229 -0.002339736 -0.004302217 0.010456166 0.006431185 0.001004162 -0.009093582 -0.001726015 0.001721829 -0.012087824 0.003305169 -0.003127813 -0.009248745 -0.004794154 -0.002986523 0.024263351 -0.006266602 0.006903810 -0.004301654 -0.006792096 0.021143464 -0.009335648 0.001705547 0.012199927 0.009973141 -0.000205702 -0.013584611 -0.012750900 0.003820283 0.019064293 -0.000251871 -0.000631818 -0.018283834 0.014940343 -0.003250484 -0.002906745 -0.000281556 -0.002352268 -0.002924724 0.002674060 -0.003816328 -0.000862383 -0.000365576 0.001125682 0.000575030 -0.000100281 0.000384756 -0.000777843 -0.002977669 -0.003894339 -0.003812313 0.000603637 0.003843060 0.006176192 -0.000376102 0.002354132 0.002051509 -0.001510103 -0.001821806 0.000378731 -0.000351634 -0.000527907 -0.006781217 0.015231209 -0.002932314 0.001349832 -0.000458991 -0.001404529 -0.002362942 -0.004088996 0.001113277 -0.001933488 -0.000049974 0.001187412 0.007306322 0.003045994 -0.001111215 -0.000170991 -0.003706442 0.000944438 0.094236567 0.024738418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.90561012139 -1341.90563613461 -0.000026013226 -1341.90563449438 0.000001640232 -1341.90563630114 -0.000001806759 -1341.90563631493 -0.000000013792 -1341.90563639255 -0.000000077617 -1341.90563639576 -0.000000003211 -1341.90563639611 -0.000000000345 -1341.90563639622 -0.000000000112 -1341.90563639619 0.000000000030 -1341.90563640 10 1.336009358459e+03 -7.749166182020e+03 2.763568452579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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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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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13277 0.85880 0.99328 0.93377 0.93245 1.30275 1.04934 0.20784 0.40658 0.36291 1.13271 0.85890 0.98039 0.94537 1.02514 1.18399 1.09107 0.25478 0.38192 0.41666 1.13277 0.85881 0.99220 0.93082 0.95583 1.29408 1.03439 0.22720 0.40568 0.36654 1.13276 0.85882 0.99225 0.92908 1.00291 1.24741 1.03481 0.25285 0.38210 0.36616 1.13277 0.85881 0.99201 0.92929 1.36306 0.88297 1.03796 0.44710 0.19161 0.36888 1.13277 0.85881 0.99207 0.92982 0.97603 1.26196 1.04640 0.23897 0.39472 0.37073 1.15985 0.83008 0.89402 0.79482 0.83969 1.14877 0.89133 -0.03993 0.24186 0.28422 1.15916 0.83098 0.82988 0.76778 0.91983 1.03919 1.13418 0.09719 0.21545 0.43357 1.15967 0.83046 0.89545 0.64762 0.94172 1.00595 0.95855 0.05003 0.17881 0.30777 1.15965 0.83049 0.89064 0.65287 0.93952 0.99430 0.97700 0.03892 0.18053 0.31063 1.15965 0.83048 0.89351 0.64498 0.98221 0.96314 0.96683 0.13395 0.09826 0.30949 1.17423 0.81416 0.71981 0.68167 0.94276 0.85357 0.89120 0.26859 0.07168 0.13437 1.17441 0.81390 0.76499 0.40754 0.88490 0.90050 0.76452 -0.06776 0.04766 0.19946 1.17431 0.81428 0.72514 0.61738 0.92686 0.86179 0.85790 0.20479 0.06615 0.11246 1.17437 0.81381 0.75350 0.49125 0.90548 0.91664 0.77910 -0.15496 -0.25723 0.22228 1.17424 0.81438 0.72453 0.68887 0.92340 0.85918 0.92380 0.21249 0.12542 0.22757 1.17435 0.81389 0.75337 0.59501 0.95015 0.93470 0.73366 0.15383 0.17133 0.19334 1.17439 0.81396 0.75424 0.58655 0.91389 0.94952 0.74232 0.03828 0.17443 0.23243 1.17438 0.81398 0.77138 0.31172 0.86536 0.92518 0.78526 -0.05879 -0.07675 0.17154 1.17440 0.81389 0.76607 0.38050 0.96115 0.76999 0.84102 -0.23169 -0.06961 0.22262 1.17428 0.81397 0.75557 0.37065 0.93332 0.77728 0.89094 -0.14624 -0.05676 0.23569 1.17440 0.81409 0.75471 0.53758 0.93607 0.92099 0.75335 0.08909 -0.00708 0.23621 1.17432 0.81409 0.75157 0.55587 0.96963 0.88496 0.77997 0.11267 0.01582 0.22904 1.17439 0.81403 0.75664 0.57398 0.94296 0.92883 0.73842 0.13308 0.09842 0.20937 1.17436 0.81397 0.75583 0.61511 0.97103 0.92199 0.72885 0.15825 0.17047 0.18503 1.17434 0.81400 0.76435 0.36468 0.83692 0.89248 0.86063 -0.15283 -0.22326 0.22071 1.17441 0.81399 0.75851 0.58011 0.90515 0.97585 0.72368 0.07727 0.15320 0.20365 0.51097 0.25219 0.51323 0.24766 0.51392 0.26418 0.51389 0.26670 0.50994 0.25902 0.50869 0.25975 0.51059 0.28005 0.50347 0.18358 0.51625 0.24297 0.46356 0.16915 0.51360 0.24370 0.50700 0.19706 0.50574 0.20145 0.49597 0.16717 0.50421 0.19824 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.180486 -0.270948 -0.198307 -0.199153 -0.204466 -0.202288 -0.044706 -0.427200 0.023966 0.025450 0.017499 -0.552041 0.109894 -0.361074 0.355751 -0.673870 -0.473624 -0.380025 0.316739 0.371658 0.251315 -0.209405 -0.287931 -0.370109 -0.494893 0.447984 -0.365821 0.236836 0.239106 0.221896 0.219408 0.231037 0.231557 0.209364 0.312957 0.240787 0.367297 0.242693 0.295937 0.292810 0.336864 0.297545 0.00000 2.79637122e+00 -2.54185337e+00 -1.15855727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1077 -6.4607 -0.2945 9.6097 -191.2495 -181.0284 -155.2202 -20.1191 -0.7698 3.3706 -15.4168 -5.1956 20.6125 -20.1191 -0.7698 3.3706 334.4694 -65.3293 18.5258 35.2779 -172.6198 0.9934 -18.1007 14.7422 -0.9966 -9.8894 -14509.3293 -5677.1708 -271.9826 -78.8240 42.9636 -369.6778 79.3770 130.2446 13.4480 -3896.8649 -2209.1197 -881.8752 93.4217 50.5894 9.7216 0 -1341.9056364 5.743E-9 1.415E-5 -11.4620384,-3.8628385,15.3248769,-14.9580736,-0.5723023,2.5059415 C01 [X(C16H15N5O6)] 2.7963712 -2.5418534 -0.1158557 @ 0.000022524 0.000011167 0.000008629 -0.000002572 -0.000023739 0.000008586 0.000003367 -0.000013816 0.000005800 0.000006934 -0.000018282 0.000005968 0.000002016 -0.000022062 0.000005471 0.000004550 -0.000003517 0.000004021 0.000007152 0.000003521 -0.000036788 0.000020812 0.000020969 0.000036179 -0.000008560 0.000033371 -0.000029723 -0.000036890 -0.000003903 -0.000013939 -0.000009343 0.000032685 0.000006799 0.000005456 0.000006097 0.000022175 -0.000026741 -0.000016516 -0.000063430 0.000007628 -0.000010164 -0.000023234 0.000015043 -0.000006936 0.000041492 0.000004141 0.000005872 0.000001771 0.000007039 0.000026340 0.000001764 -0.000007919 0.000007632 0.000002943 0.000005935 0.000002753 0.000010553 -0.000001290 -0.000029346 0.000003563 0.000013080 0.000009410 0.000001214 -0.000005677 -0.000001173 -0.000010024 -0.000000466 0.000005072 0.000002192 -0.000001493 0.000010592 -0.000001466 -0.000017824 -0.000008792 0.000005989 0.000020797 -0.000001288 0.000003886 -0.000013220 -0.000000659 -0.000002366 -0.000014802 0.000021079 -0.000000082 0.000007061 0.000000820 -0.000008889 -0.000002245 -0.000001389 0.000001027 0.000004489 -0.000015180 -0.000005177 -0.000007448 0.000001979 0.000003900 0.000003394 -0.000001855 -0.000005211 -0.000002583 0.000003898 -0.000006263 0.000001287 -0.000000635 0.000001475 -0.000005347 -0.000007791 0.000002812 0.000003382 -0.000024191 0.000018474 -0.000002439 -0.000002610 -0.000002199 0.000000556 0.000002778 0.000000554 0.000000141 0.000001619 -0.000004160 -0.000001947 0.000005279 0.000002844 0.000002023 0.000000911 0.000002873 358.20109999999977 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291460 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H15N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.20109999999977 0 1 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20143.inp" -scrdir="/scratch/" chk=000291460-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291460 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000062 0.000020 0.008129 0.002439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.753314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.6827662860 300 708 300 97 97 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 0 358.20109999999977 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277119 0.000000 11.842892 10.197833 0.000000 10.049116 8.660506 2.279875 0.000000 6.277126 7.178421 10.735536 8.484652 0.000000 4.799743 6.317860 12.192677 9.986623 2.285801 0.000000 5.604432 3.876170 6.330957 4.856436 6.983464 7.380501 0.000000 4.223657 2.594603 7.679282 6.073829 6.388368 6.406386 1.380915 0.000000 10.563216 8.956443 1.290131 1.289843 9.591166 10.966164 5.085347 6.417864 0.000000 1.285333 1.319319 10.581411 8.834305 6.063638 5.030821 4.321186 2.940335 9.305958 0.000000 5.027763 6.110310 10.973605 8.752956 1.293345 1.291884 6.499833 5.690648 9.764560 4.923868 0.000000 6.059834 3.816539 7.431055 6.587757 9.188778 9.161486 2.517499 2.813333 6.373318 4.888568 8.499872 0.000000 6.340229 4.306441 6.144568 5.114567 8.312543 8.633556 1.331023 2.317629 5.008195 5.069920 7.799992 1.521120 0.000000 6.040300 3.854282 8.241658 7.477175 9.568793 9.391696 3.339236 3.389848 7.227173 4.973933 8.816877 1.561395 2.573657 0.000000 7.794456 5.792559 4.821088 4.190010 9.108810 9.717151 2.382720 3.658118 3.795504 6.515682 8.768262 2.616841 1.487418 3.530925 0.000000 6.142263 4.030834 9.644934 8.949875 10.557801 10.088365 4.682762 4.458610 8.663723 5.291779 9.677746 2.567587 3.930259 1.542435 4.899362 0.000000 8.380018 6.596547 3.641518 2.768289 8.661944 9.590085 2.781873 4.159768 2.487032 7.098560 8.519011 3.907903 2.521837 4.819582 1.421871 6.249300 0.000000 8.809770 6.672841 5.013061 5.011679 10.511230 11.062756 3.691175 4.846977 4.277196 7.557811 10.145496 3.022462 2.540575 3.701253 1.423830 4.863225 2.443141 0.000000 3.702231 2.865527 8.239979 6.368237 5.037230 5.055132 2.394777 1.379407 6.953481 2.547057 4.311242 4.190784 3.586996 4.648219 4.777029 5.641302 4.974222 6.065849 0.000000 9.781348 7.980655 2.382358 2.385753 9.714220 10.813998 4.180744 5.560242 1.490038 8.499825 9.691379 5.052072 3.803139 5.888735 2.439755 7.281637 1.403060 2.787171 6.342490 0.000000 2.376149 2.392161 9.683486 7.781304 4.791604 4.178008 3.725314 2.460441 8.396207 1.462503 3.770785 5.045591 4.777809 5.309269 6.088892 5.996358 6.395501 7.304312 1.445603 7.774205 0.000000 10.162377 8.059215 4.179843 4.800737 11.387122 12.136709 4.845778 6.103028 3.778601 8.897847 11.144392 4.432453 3.838099 5.044845 2.470095 6.165055 2.828200 1.412706 7.236407 2.415502 8.543996 0.000000 4.839718 4.292905 7.616086 5.553458 4.166901 4.808645 2.817466 2.448597 6.345006 3.826854 3.777990 5.124167 4.147744 5.665006 4.998747 6.833992 4.783190 6.389298 1.432280 6.029655 2.463885 7.369214 0.000000 10.621095 8.657769 2.772823 3.655634 11.043864 12.043255 5.064762 6.423843 2.499089 9.336947 10.958763 5.301863 4.354318 6.019983 2.866920 7.283154 2.472172 2.451438 7.376439 1.413705 8.771504 1.408342 7.236037 0.000000 2.734983 3.646617 10.436470 8.385422 3.632398 2.766039 4.882553 3.748295 9.156725 2.447365 2.477819 6.433138 6.045164 6.678409 7.264589 7.365453 7.385704 8.544503 2.487789 8.717506 1.412428 9.721630 2.841411 9.819529 0.000000 4.133497 4.811117 9.916925 7.756313 2.370008 2.376383 5.057417 4.214635 8.668912 3.734690 1.476029 7.024129 6.343892 7.370538 7.363390 8.262929 7.215229 8.725567 2.835235 8.450827 2.421925 9.770769 2.433052 9.668787 1.398588 0.000000 5.018382 5.084567 8.539359 6.359853 2.774891 3.662739 4.209876 3.720241 7.307345 4.289137 2.503918 6.474612 5.539925 6.944515 6.358649 8.042933 6.025211 7.756750 2.460570 7.187985 2.827750 8.687954 1.392477 8.458219 2.462826 1.423660 0.000000 5.282276 3.054305 8.171614 7.135129 8.862928 8.639771 2.742451 2.573922 7.059082 4.169489 8.078262 1.109129 2.170471 2.185011 3.454419 2.728206 4.598996 4.008535 3.859133 5.826776 4.496027 5.397862 4.966058 6.195569 5.893239 6.619543 6.239818 0.000000 6.998171 4.740286 7.374544 6.820762 10.167219 10.179145 3.369264 3.831699 6.432191 5.865122 9.505605 1.103318 2.165737 2.187507 2.728561 2.826312 4.093390 2.670862 5.203657 5.030995 6.070416 3.997246 6.071700 5.030937 7.455817 8.031624 7.436654 1.756349 0.000000 7.037168 4.900453 7.801337 7.288477 10.151310 10.140759 3.761929 4.119430 6.892762 5.953883 9.490907 2.191210 2.851568 1.107205 3.361081 2.188698 4.641207 3.227658 5.361557 5.517846 6.157280 4.429894 6.200921 5.468294 7.484974 8.055641 7.500663 3.095042 2.510360 0.000000 5.329710 3.308488 8.448955 7.458609 8.729906 8.510340 3.097869 2.891648 7.366820 4.272186 7.960222 2.199152 2.773990 1.107021 3.888735 2.177821 4.986020 4.346877 3.968879 6.149895 4.543248 5.668011 4.998887 6.473984 5.853723 6.547360 6.194503 2.589344 3.101529 1.771255 0.000000 6.493464 4.571080 10.285656 9.638588 11.003606 10.463678 5.434112 5.167806 9.335513 5.754012 10.106494 3.532048 4.756669 2.194336 5.657011 1.104439 6.977288 5.551549 6.249386 7.962169 6.508711 6.778781 7.428037 7.912759 7.815059 8.736394 8.577156 3.766226 3.823101 2.518687 2.529537 0.000000 5.300479 3.264333 10.216289 9.329028 10.169287 9.510817 4.769220 4.256581 9.163792 4.560024 9.204598 2.844762 4.222389 2.194661 5.400746 1.105669 6.692168 5.565730 5.322250 7.835459 5.455946 6.926583 6.634145 7.973437 6.803236 7.822658 7.761857 2.552688 3.233159 3.109811 2.524806 1.784695 0.000000 7.022322 4.871516 9.688246 9.197349 11.432145 11.011772 5.228309 5.174530 8.788536 6.170445 10.574466 2.817274 4.268343 2.201599 5.028608 1.106138 6.438374 4.732191 6.438215 7.348334 6.869246 5.946534 7.594306 7.175893 8.262781 9.138672 8.855236 3.033676 2.627734 2.572945 3.107809 1.786221 1.789440 0.000000 7.878095 6.308119 3.969395 2.428519 7.637219 8.666036 2.459487 3.747598 2.689046 6.620406 7.555454 4.246210 2.741975 5.182111 2.186344 6.633372 1.091531 3.440016 4.303392 2.168381 5.745045 3.919569 3.890139 3.453722 6.604229 6.304167 5.056211 4.748014 4.636164 5.170929 5.152284 7.369217 6.937176 6.952921 0.000000 8.669731 6.445671 6.079324 6.086021 11.021399 11.368426 4.064793 5.004698 5.371079 7.467993 10.542062 2.660184 2.770654 3.132198 2.188896 4.060044 3.441269 1.094098 6.321649 3.881044 7.426145 2.162669 6.861872 3.430847 8.744245 9.088676 8.249945 3.671346 2.084616 2.616208 3.979404 4.729979 4.843241 3.785176 4.356619 0.000000 3.741600 1.747073 8.457342 6.985659 7.038214 6.742460 2.152989 1.041176 7.223891 2.490012 6.198258 2.491258 2.610006 2.902685 4.084632 3.688694 4.849979 5.072833 2.046893 6.234069 2.579195 6.424514 3.353623 6.941263 3.985562 4.743719 4.506459 1.990860 3.522105 3.828721 2.446753 4.415935 3.326135 4.443020 4.598958 5.005735 0.000000 10.963205 8.797665 4.844909 5.774672 12.451462 13.148773 5.814610 7.012421 4.664490 9.719169 12.181100 5.054476 4.712360 5.521919 3.456125 6.461832 3.922544 2.173412 8.201419 3.413219 9.465805 1.094391 8.408394 2.169409 10.684275 10.792201 9.740358 6.035314 4.460211 4.803430 6.253958 7.002056 7.304404 6.096118 5.013947 2.479707 7.234169 0.000000 5.806598 4.950694 6.534287 4.469729 4.840643 5.785791 2.449687 2.659273 5.269232 4.704918 4.670108 4.948888 3.726558 5.594921 4.293026 6.910610 3.859142 5.702417 2.165813 5.031160 3.444543 6.551593 1.091192 6.289561 3.932395 3.433894 2.169166 4.984451 5.803648 5.975453 5.047652 7.539230 6.863088 7.583853 2.901277 6.309474 3.686739 7.617467 0.000000 11.698726 9.749036 2.431117 3.978960 11.858977 12.969575 6.123867 7.491678 2.698349 10.413819 11.850884 6.373774 5.446517 7.054891 3.959208 8.286614 3.450512 3.455384 8.402323 2.174970 9.811889 2.197181 8.176425 1.092726 10.821814 10.602926 9.347344 7.270365 6.048043 6.441429 7.519655 8.881232 9.012068 8.129384 4.338047 4.348816 8.029653 2.535844 7.188704 0.000000 2.380450 3.956369 11.524458 9.476264 3.982788 2.445469 5.854524 4.633286 10.243041 2.641946 2.700262 7.179415 6.950711 7.331825 8.233546 7.842556 8.429087 9.472419 3.477177 9.775515 2.176476 10.691704 3.934375 10.848966 1.092970 2.173022 3.455916 6.553050 8.193737 8.193212 6.493915 8.227989 7.177021 8.758462 7.673564 9.597247 4.689886 11.628099 5.025361 11.864689 0.000000 6.076272 6.164075 8.354189 6.118250 2.428408 3.982274 4.876181 4.617788 7.185526 5.381058 2.699516 7.275991 6.195559 7.785243 6.817906 8.967916 6.267225 8.225057 3.459479 7.288572 3.920350 9.021264 2.172870 8.625442 3.438903 2.175463 1.093102 7.125100 8.195582 8.249592 7.056367 9.499899 8.751447 9.756278 5.231555 8.826494 5.482055 10.096043 2.528254 9.431154 4.340719 0.000000 C16H15N5O6 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 0 358.20109999999977 AuxInfo=1/0/N:16,14,22,12,18,24,27,23,17,25,15,20,26,13,19,21,7,8,9,11,10,3,4,5,6,1,2/E:(22,23)(24,25)(26,27)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:42O1O1O1O1O1O1N2NNNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s1s2;s5s6;;s7s12;s12;s13;s14;s15;s15;s8;s9s17;s10s19;s18;s19;s20s22;s21;s11s25;s23s26;s12;s12;s14;s14;s16;s16;s16;s17;s18;s8;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405976 0.0937832 0.0682226 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= 18528 NPrTT= 96753 LenC2= 14456 LenP2D= 44490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1341.07938999389 -1341.25228339689 -0.172893403001 -1335.67306802773 5.579215369162 -1339.26927953935 -3.596211511622 -1336.45429391488 2.814985624475 -1341.76912316812 -5.314829253241 -1338.94884774361 2.820275424508 -1341.54677154812 -2.597923804506 -1341.79947328636 -0.252701738240 -1341.81948048413 -0.020007197776 -1341.89044015829 -0.070959674161 -1341.90345476176 -0.013014603461 -1341.90480022443 -0.001345462679 -1341.90546028270 -0.000660058262 -1341.90554625491 -0.000085972214 -1341.90555884166 -0.000012586746 -1341.90556300581 -0.000004164150 -1341.90560643961 -0.000043433803 -1341.90561543284 -0.000008993230 -1341.90559564969 0.000019783152 -1341.90561575213 -0.000020102441 -1341.90562117605 -0.000005423920 -1341.90562124127 -0.000000065218 -1341.90562124273 -0.000000001460 -1341.90562124388 -0.000000001157 -1341.90562124401 -0.000000000125 -1341.90562124405 -0.000000000040 -1341.90562124410 -0.000000000054 -1341.90562124 28 1.336009436465e+03 -7.749166402251e+03 2.763568578256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 402653184 MDV= 402467399 LenX= 402467399 LenY= 402376958 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= 402652460 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= 650000000 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= 1.97D-14 1.00D-09 XBig12= 2.62D+03 3.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.28D+03 1.00D+01. 126 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.44D+00 1.40D-01. 126 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.93D-03 4.17D-03. 107 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 8.98D-07 5.81D-05. 31 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 9.69D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.04D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 645 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 510.530 26.052 321.438 3.764 -9.506 103.378 1170.129 52.875 742.849 18.581 -42.934 166.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6935.700S 2018-04-11T05:46:37.000+02:00 -18.82514 -18.82460 -18.81467 -18.81455 -18.80795 -18.80755 -14.23622 -14.22500 -14.21981 -14.10399 -14.07622 -10.02047 -10.00955 -9.99440 -9.99378 -9.99267 -9.96955 -9.96831 -9.96424 -9.95689 -9.95635 -9.95539 -9.95390 -9.95364 -9.94321 -9.93158 -9.90668 -1.13104 -1.12417 -1.11714 -0.98916 -0.97272 -0.96902 -0.96200 -0.86858 -0.84108 -0.82320 -0.78542 -0.76446 -0.74969 -0.74429 -0.72836 -0.68272 -0.67709 -0.66212 -0.65347 -0.62530 -0.60264 -0.57645 -0.57335 -0.56476 -0.54396 -0.53141 -0.51797 -0.50576 -0.49386 -0.49146 -0.48898 -0.48511 -0.48256 -0.47757 -0.47751 -0.46143 -0.45646 -0.44901 -0.43799 -0.43593 -0.43321 -0.43179 -0.42666 -0.42068 -0.41083 -0.40145 -0.38049 -0.37280 -0.37084 -0.36865 -0.36329 -0.35389 -0.34474 -0.33349 -0.31925 -0.30931 -0.29512 -0.29364 -0.28865 -0.28340 -0.27923 -0.27524 -0.27460 -0.27337 -0.27018 -0.26503 -0.25780 -0.25189 -0.24645 -0.22692 -0.16317 -0.15244 -0.14796 -0.11555 -0.07671 -0.06974 -0.05405 -0.03374 0.01840 0.03162 0.03892 0.05758 0.06145 0.06269 0.06457 0.07232 0.08384 0.09462 0.09801 0.09964 0.10328 0.11240 0.11474 0.12270 0.12814 0.13016 0.13234 0.13752 0.14264 0.15004 0.15143 0.15693 0.15859 0.16615 0.16849 0.17761 0.18699 0.19207 0.19449 0.20065 0.20572 0.21528 0.22200 0.22509 0.22850 0.23423 0.24087 0.24707 0.25114 0.25914 0.26257 0.26885 0.27334 0.27853 0.28155 0.28651 0.29304 0.29620 0.29769 0.30265 0.30547 0.31276 0.32037 0.32439 0.32756 0.33410 0.33939 0.34409 0.34586 0.35020 0.35509 0.35945 0.36521 0.36608 0.36754 0.36961 0.37419 0.38756 0.39046 0.40337 0.40858 0.42104 0.42753 0.43061 0.44708 0.45585 0.46038 0.46722 0.47415 0.48147 0.49738 0.50303 0.51859 0.52342 0.52505 0.53152 0.53810 0.54187 0.55069 0.56215 0.56653 0.57333 0.58075 0.59000 0.59487 0.59669 0.60528 0.61661 0.62378 0.62713 0.63753 0.64911 0.65975 0.66164 0.66933 0.67145 0.67786 0.68493 0.69829 0.70386 0.72049 0.72292 0.73448 0.76633 0.78555 0.80754 0.81147 0.82171 0.83085 0.85694 0.86768 0.87695 0.88284 0.90406 0.91286 0.92050 0.92231 0.94460 0.95959 0.96814 0.98411 1.00570 1.00935 1.02894 1.04955 1.05798 1.06486 1.07252 1.07864 1.08485 1.09032 1.10125 1.11687 1.12942 1.14312 1.18087 1.19790 1.22523 1.26649 1.27590 1.31995 1.33147 1.33826 1.35658 1.37445 1.40623 1.43050 1.44171 1.47881 1.51869 1.53514 1.55837 1.60841 1.73474 1.74309 1.77497 22.20287 22.28108 22.48438 22.51360 22.51682 22.52841 22.53819 22.58371 22.60246 22.61363 22.62904 22.65115 22.66093 22.67912 22.72107 22.74345 31.31486 31.32785 31.34435 31.45932 31.52959 41.43485 41.43743 41.44142 41.53237 41.54164 41.55866 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.180484 -0.270941 -0.198309 -0.199158 -0.204468 -0.202288 -0.044702 -0.427196 0.023975 0.025436 0.017495 -0.551999 0.109845 -0.361088 0.355879 -0.673854 -0.473620 -0.380083 0.316773 0.371634 0.251302 -0.209406 -0.287963 -0.370093 -0.494908 0.448027 -0.365839 0.236823 0.239098 0.221897 0.219405 0.231033 0.231549 0.209361 0.312948 0.240776 0.367288 0.242690 0.295938 0.292809 0.336873 0.297544 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 O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.180484 -0.270941 -0.198309 -0.199158 -0.204468 -0.202288 -0.044702 -0.059907 0.023975 0.025436 0.017495 -0.076078 0.109845 0.080214 0.355879 -0.001911 -0.160672 -0.139307 0.316773 0.371634 0.251302 0.033284 0.007975 -0.077285 -0.158034 0.448027 -0.068295 0.00000 2.74907963e+00 2.59414699e+00 8.39646897e-02 5.10529741e+02 2.60515706e+01 3.21438169e+02 3.76367998e+00 -9.50558730e+00 1.03377824e+02 -3.9506 0.0008 0.0009 0.0010 2.0898 5.0755 12.1972 27.1791 31.8455 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 12.0189 27.1608 31.8220 35.3647 41.5500 52.2990 58.5045 77.0233 89.0458 97.6792 105.7177 154.8638 157.4415 163.8621 172.2847 187.2578 200.3354 226.5442 245.5981 292.5266 297.0976 306.7738 338.5186 355.1017 367.4937 376.1895 406.5794 419.7088 426.1531 442.6148 475.6068 501.4301 513.0263 515.5927 540.6648 599.3960 613.0944 643.2004 650.7761 660.3003 664.1860 684.1692 687.1192 706.4398 711.2621 724.7543 743.6673 753.9926 755.8368 814.8684 828.2913 834.4843 851.8832 861.2912 879.3871 887.2142 911.7311 935.7862 962.4164 963.2053 987.6139 1000.3133 1009.5440 1010.6709 1047.0071 1050.6276 1075.5564 1082.2372 1087.4221 1098.6629 1105.3507 1117.6458 1137.5549 1166.1105 1183.5296 1210.5286 1213.5537 1220.0706 1231.9443 1266.9739 1279.8368 1286.2668 1300.6141 1311.7394 1331.3193 1343.5537 1363.5373 1378.0677 1386.5836 1391.9841 1396.9759 1434.0724 1445.2728 1472.8703 1476.2298 1479.9073 1481.2613 1485.6894 1505.7652 1521.3126 1533.5917 1581.8830 1586.4206 1614.5905 1621.3879 2977.4185 2980.0897 2991.4421 3032.2588 3060.7320 3079.4041 3084.4363 3149.3833 3168.4490 3180.9318 3188.3372 3190.2768 3196.5897 3202.1803 3208.7371 8.1827 5.6212 5.9814 6.4965 4.4627 11.3378 13.5231 9.9856 3.2644 2.7124 6.5223 9.3408 6.1163 5.4682 5.6273 6.4620 5.9296 1.8942 1.6982 4.4271 6.9530 7.6377 4.0560 4.9445 9.9896 6.7605 6.0025 5.6192 3.6106 4.2787 6.6497 7.5101 7.2700 3.6991 4.8144 4.6774 6.4359 7.1005 7.7537 8.1602 5.6162 8.1155 2.0653 7.5738 7.6270 4.9908 1.2742 12.3599 4.1344 1.5542 4.6174 1.1971 2.6787 1.4201 1.8051 4.2439 2.3185 1.4282 1.4843 1.4112 5.7612 1.3669 1.3404 2.8846 2.6949 2.3169 1.5606 2.2187 1.9162 4.3139 3.3047 1.8565 1.3475 9.4997 1.1773 5.1904 3.0037 2.1965 1.7967 1.4307 1.2517 1.2436 2.0755 2.6931 1.4198 4.4383 6.7524 11.3380 6.3953 4.7241 1.2140 3.2742 5.9608 1.8275 1.1232 1.0887 2.6091 1.2547 1.8901 3.3625 2.3310 5.7057 4.4564 7.0236 7.3377 1.0656 1.0367 1.0616 1.0983 1.0964 1.1008 1.0998 1.0875 1.0941 1.0898 1.0920 1.0963 1.0919 1.0957 1.0792 0.0007 0.0024 0.0036 0.0048 0.0045 0.0183 0.0273 0.0349 0.0153 0.0152 0.0429 0.1320 0.0893 0.0865 0.0984 0.1335 0.1402 0.0573 0.0604 0.2232 0.3616 0.4235 0.2738 0.3673 0.7949 0.5637 0.5846 0.5832 0.3863 0.4939 0.8862 1.1125 1.1274 0.5794 0.8292 0.9901 1.4253 1.7307 1.9347 2.0962 1.4597 2.2382 0.5745 2.2270 2.2733 1.5446 0.4152 4.1400 1.3916 0.6080 1.8664 0.4912 1.1453 0.6207 0.8224 1.9682 1.1355 0.7369 0.8100 0.7714 3.3108 0.8058 0.8049 1.7360 1.7406 1.5068 1.0637 1.5311 1.3350 3.0679 2.3790 1.3663 1.0273 7.6109 0.9716 4.4812 2.6063 1.9264 1.6066 1.3532 1.2080 1.2123 2.0686 2.7302 1.4827 4.7204 7.3968 12.6861 7.2444 5.3931 1.3958 3.9673 7.3359 2.3359 1.4421 1.4049 3.3729 1.6317 2.5249 4.5851 3.2301 8.4122 6.6081 10.7878 11.3654 5.5656 5.4243 5.5972 5.9500 6.0518 6.1500 6.1645 6.3551 6.4715 6.4971 6.5404 6.5743 6.5738 6.6199 6.5468 2.1448 0.4819 0.5161 0.6743 0.1624 0.0017 0.1869 0.8043 1.2493 0.5875 0.4040 1.9669 0.4485 3.6703 2.0667 4.0849 1.6403 3.9239 1.9437 0.5143 0.3525 0.6493 0.9168 2.1886 0.9565 1.0706 0.2314 11.6636 4.1872 0.8058 2.5138 1.5644 2.8356 11.2269 4.6081 9.3904 4.5071 4.3254 15.1457 18.1240 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