Gaussian 09 GINC-KIMIK2028 CBGUSER 000093368 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 434.29719999999986 0 1 AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13400.inp" -scrdir="/scratch/" chk=000093368.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093368 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 32 32 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 4 5 6 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 25 26 5 7 8 22 6 9 10 25 27 28 36 37 29 14 27 28 21 33 34 29 35 16 29 38 39 40 18 19 20 21 24 23 27 26 28 22 23 30 25 31 26 32 1.6333 1.4536 1.4526 1.7528 1.6348 1.4554 1.4545 1.7467 1.2281 1.2279 0.9861 0.9861 1.2314 1.3816 1.3968 1.3968 1.4195 1.0104 1.0078 1.3812 1.0141 1.3793 1.3903 1.0145 1.0191 1.0192 1.4166 1.4065 1.4066 1.4035 1.4036 1.3996 1.4815 1.3996 1.4815 1.3938 1.3915 1.086 1.3937 1.0843 1.3915 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 1 2 14 14 27 21 21 33 12 12 29 16 16 29 15 15 39 18 18 19 17 17 21 17 17 23 17 17 26 13 13 18 1 1 21 19 19 22 18 18 25 2 2 24 20 20 25 3 3 12 4 4 12 11 11 14 1 1 1 1 1 1 2 2 2 2 2 2 5 6 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 29 29 29 7 8 22 8 22 22 9 10 25 10 25 25 36 37 27 28 28 33 34 34 29 35 35 29 38 38 39 40 40 19 20 20 21 24 24 23 27 27 26 28 28 18 22 22 21 23 23 22 30 30 25 31 31 24 26 26 25 32 32 12 19 19 12 20 20 14 15 15 107.143 108.2711 104.995 120.9401 107.7379 106.6934 106.9701 108.0975 105.2051 120.676 107.9732 106.9277 115.4145 115.3866 115.8896 115.8843 128.2261 120.2745 122.4498 117.2745 118.6629 117.4083 123.9288 119.3337 118.6646 122.0018 106.8754 106.8726 106.0089 118.8071 118.8019 122.3909 119.5784 119.584 120.8376 120.9306 119.7371 119.3323 120.9286 119.7361 119.3354 120.6246 118.6434 120.732 121.6276 118.2747 120.0978 119.854 119.4067 120.739 120.7267 121.8244 117.4452 119.9763 119.9217 120.102 119.8569 120.0666 120.0743 124.9658 120.078 114.9561 124.9801 120.0664 114.9536 124.8264 124.5675 110.6061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 22 5 5 7 7 8 8 9 10 25 6 6 9 9 10 10 27 27 28 28 14 14 28 28 14 14 27 27 33 33 34 34 12 12 35 35 29 29 38 38 16 16 38 38 19 19 20 20 18 18 20 20 18 18 19 19 17 17 24 24 17 17 21 21 17 17 27 27 17 17 23 23 17 17 28 28 17 17 26 26 13 13 18 18 1 1 21 21 18 18 31 31 2 2 24 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 5 5 5 22 22 22 22 22 22 6 6 6 25 25 25 25 25 25 14 14 14 14 27 27 27 27 28 28 28 28 21 21 21 21 29 29 29 29 16 16 16 16 29 29 29 29 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 27 27 27 27 26 26 26 26 28 28 28 28 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 36 36 36 21 23 21 23 21 23 37 37 37 24 26 24 26 24 26 29 35 29 35 3 19 3 19 4 20 4 20 18 22 18 22 11 15 11 15 39 40 39 40 11 14 11 14 21 24 21 24 23 27 23 27 26 28 26 28 13 22 13 22 25 31 25 31 22 30 22 30 3 12 3 12 25 32 25 32 4 12 4 12 1 23 1 23 19 30 19 30 2 26 2 26 20 32 20 32 -52.6278 175.4244 61.7461 69.9862 -110.0024 -176.0564 3.9549 -44.7962 135.2151 -52.8504 175.7812 61.8115 -89.9985 90.0011 23.9645 -156.0358 155.2172 -24.7832 90.0007 -89.9954 -89.9994 90.0045 -0.0282 179.99 179.972 -0.0098 -0.0461 179.9997 179.9537 -0.0005 178.1125 -1.8846 -1.4687 178.5343 0.0001 -179.9628 179.9959 0.033 123.4177 -123.4305 -56.5904 56.5614 0.0005 179.9635 -179.9912 -0.0282 0.0069 -179.971 -179.9997 0.0224 -0.0197 179.9757 179.9871 -0.0175 -0.0112 -179.9867 179.9819 0.0065 -179.9865 0.0105 -0.0089 179.9881 -0.0184 179.2643 -179.996 -0.7133 0.0152 179.8436 -179.9802 -0.1518 -179.9644 0.0183 0.0311 -179.9862 -0.0043 -179.46 179.9712 0.5155 -179.9539 0.0027 0.0703 -179.9731 -0.0067 179.9817 179.9962 -0.0153 179.9913 0.1652 0.0025 -179.8236 -179.9976 0.0027 0.6892 -179.3105 -179.991 -0.5353 0.0087 179.4644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 20910 NPrTT= 107593 LenC2= 16135 LenP2D= 49005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.32D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00176 0.00292 0.00338 0.00881 0.01070 0.01369 0.01441 0.01500 0.01622 0.01687 0.01726 0.01743 0.01767 0.01788 0.01816 0.01839 0.01847 0.01873 0.01977 0.01997 0.02045 0.02104 0.02119 0.02159 0.02174 0.02201 0.02378 0.03496 0.03698 0.04060 0.04573 0.06378 0.10357 0.10817 0.11625 0.12153 0.13259 0.13608 0.13845 0.15816 0.15932 0.15995 0.16018 0.16038 0.16169 0.16263 0.16353 0.16585 0.17090 0.18313 0.19605 0.21214 0.22030 0.23029 0.23411 0.23586 0.23709 0.24121 0.24557 0.24673 0.24860 0.24954 0.24992 0.25012 0.25135 0.25169 0.25531 0.26070 0.26981 0.28211 0.29220 0.29650 0.30591 0.33189 0.35168 0.35229 0.35312 0.35586 0.35777 0.40030 0.40336 0.42529 0.42900 0.43389 0.43786 0.44361 0.44551 0.44617 0.45070 0.45341 0.45442 0.45777 0.45956 0.46027 0.46337 0.46401 0.46773 0.46783 0.47120 0.47978 0.48556 0.49705 0.50174 0.50284 0.51514 0.54280 0.71226 0.89379 0.90491 0.91832 0.92006 0.93001 0.94075 RFO step: Lambda=-2.81489147D-08. 1 2 3 0.00121988 0.00000138 0.00000000 0.00000125 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.49852 3.04551 3.08420 3.51396 3.49819 3.05902 3.05211 3.54072 2.39244 2.37373 1.89396 1.89312 2.37595 2.65614 2.70138 2.69302 2.57755 1.95305 1.92166 2.71509 1.94240 2.67572 2.63262 1.92953 1.94559 1.94234 2.72615 2.70647 2.71016 2.77008 2.68828 2.64491 2.78378 2.64995 2.82351 2.69489 2.65500 2.07182 2.63043 2.07024 2.65774 2.06927 1.90087 1.88312 1.67924 2.09044 1.94536 1.91865 1.91012 1.89732 1.65899 2.11364 1.88832 1.94099 1.88598 1.88587 2.03066 2.04388 2.20860 2.07914 2.12294 2.07913 2.02576 1.94333 2.06176 2.11943 2.01873 2.10357 1.93840 1.93840 1.94429 2.10251 2.08926 2.09123 2.09473 2.07315 2.11529 2.08818 2.11822 2.07653 2.11042 2.12023 2.05253 2.12186 2.13889 2.02224 2.10839 2.00933 2.16479 2.09379 2.07993 2.10941 2.07460 2.15200 2.05644 2.03577 2.07997 2.16737 2.05148 2.08851 2.14310 2.08165 2.17899 2.02220 2.12615 2.15284 2.00419 2.16639 2.17972 1.93689 0.99148 -1.30309 3.00271 1.59294 -1.51083 -2.71543 0.46398 -0.35498 2.82443 1.40314 -0.94013 -2.93712 -1.73575 1.41860 0.22570 -2.90314 2.58715 -0.54169 1.91372 -0.51226 -1.23783 2.61938 0.05998 -3.10877 -3.07058 0.04386 -0.05096 3.08642 3.07953 -0.06628 -3.03601 0.08382 0.03750 -3.12585 -0.06293 3.05881 2.31312 -0.84833 0.85725 -1.31676 -1.98033 2.12884 -0.03885 3.12278 2.78416 -0.33740 -0.01148 3.13481 -3.13251 0.01378 0.01746 3.13476 3.13847 -0.02742 -0.01397 3.12366 -3.13514 0.00249 3.12358 0.00237 -0.02283 3.13915 -0.00882 -3.13159 3.13753 0.01476 -0.01424 3.13801 -3.13211 0.02013 3.11927 0.00654 -0.04646 3.12399 0.00875 3.13535 -3.12903 -0.00243 -3.10497 0.04091 0.03278 -3.10452 0.06273 -3.12019 -3.09947 0.00080 3.10760 -0.04483 0.00521 3.13597 -3.12417 0.00396 -0.00037 3.12776 3.12401 -0.00208 -0.00380 -3.12990 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00003 -0.00007 -0.00004 -0.00008 -0.00008 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00006 -0.00023 -0.00010 -0.00025 -0.00011 -0.00011 -0.00004 -0.00013 -0.00007 0.00011 0.00007 0.00005 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00011 0.00001 -0.00009 0.00000 -0.00005 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00010 -0.00001 -0.00011 -0.00004 0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00012 0.00007 0.00000 0.00004 -0.00004 0.00006 -0.00001 -0.00003 0.00001 0.00005 0.00007 -0.00002 0.00001 -0.00008 -0.00004 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00002 -0.00007 0.00004 0.00004 0.00001 0.00000 0.00000 0.00126 0.00125 0.00125 -0.00028 -0.00027 -0.00023 -0.00021 -0.00024 -0.00022 0.00063 0.00063 0.00064 -0.00014 -0.00013 -0.00009 -0.00007 -0.00011 -0.00009 0.00037 0.00019 0.00024 0.00005 -0.00001 0.00004 0.00014 0.00019 -0.00004 0.00001 -0.00019 -0.00014 -0.00021 -0.00008 0.00005 0.00018 -0.00043 -0.00050 -0.00025 -0.00031 -0.00090 -0.00089 -0.00057 -0.00055 -0.00002 0.00004 -0.00036 -0.00029 -0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00003 0.00015 0.00003 0.00016 0.00004 0.00007 -0.00002 0.00005 -0.00003 0.00006 0.00000 0.00004 -0.00002 -0.00007 -0.00012 -0.00006 -0.00010 0.00006 0.00003 0.00001 -0.00001 0.00008 0.00003 0.00012 0.00007 -0.00009 -0.00011 0.00003 0.00002 -0.00008 -0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00008 0.00007 -0.00007 -0.00004 -0.00006 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00008 0.00001 0.00000 0.00008 -0.00003 0.00006 0.00000 0.00001 -0.00009 0.00000 0.00003 -0.00010 0.00002 -0.00001 0.00000 0.00014 -0.00002 0.00004 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00009 -0.00004 0.00002 0.00001 0.00007 -0.00007 0.00002 -0.00007 -0.00001 0.00008 0.00010 -0.00006 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00010 -0.00006 -0.00045 -0.00004 -0.00004 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00002 0.00004 0.00008 0.00015 -0.00023 0.00050 0.00048 0.00049 0.00016 0.00011 0.00016 0.00011 0.00012 0.00007 0.00062 0.00071 0.00064 -0.00042 -0.00039 -0.00034 -0.00030 -0.00038 -0.00034 0.00126 0.00122 0.00096 0.00091 -0.00020 -0.00015 0.00013 0.00018 0.00037 0.00029 0.00003 -0.00005 -0.00016 -0.00006 0.00001 0.00012 -0.00174 -0.00153 -0.00171 -0.00151 -0.00283 -0.00286 -0.00060 -0.00063 0.00050 0.00029 -0.00177 -0.00197 -0.00004 -0.00005 -0.00008 -0.00009 -0.00003 0.00006 0.00001 0.00010 0.00005 0.00008 0.00001 0.00005 0.00017 0.00007 0.00018 0.00008 0.00006 0.00002 0.00005 0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00015 -0.00020 -0.00007 -0.00012 0.00001 0.00008 -0.00002 0.00005 -0.00016 -0.00007 -0.00012 -0.00004 -0.00020 -0.00015 -0.00010 -0.00005 0.00004 0.00006 -0.00001 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00008 -0.00015 -0.00004 -0.00011 3.49852 3.04550 3.08425 3.51399 3.49811 3.05903 3.05211 3.54080 2.39241 2.37378 1.89396 1.89312 2.37586 2.65614 2.70140 2.69293 2.57757 1.95305 1.92166 2.71522 1.94238 2.67576 2.63265 1.92956 1.94560 1.94233 2.72617 2.70646 2.71016 2.77007 2.68827 2.64492 2.78380 2.64995 2.82351 2.69488 2.65500 2.07182 2.63043 2.07025 2.65773 2.06927 1.90090 1.88320 1.67915 2.09040 1.94538 1.91865 1.91020 1.89725 1.65901 2.11357 1.88831 1.94106 1.88608 1.88580 2.03064 2.04391 2.20858 2.07918 2.12294 2.07911 2.02573 1.94333 2.06182 2.11933 2.01867 2.10312 1.93836 1.93836 1.94436 2.10252 2.08926 2.09123 2.09472 2.07317 2.11529 2.08818 2.11821 2.07654 2.11041 2.12021 2.05256 2.12184 2.13891 2.02225 2.10838 2.00934 2.16480 2.09379 2.07993 2.10942 2.07457 2.15199 2.05647 2.03576 2.07996 2.16739 2.05148 2.08851 2.14310 2.08160 2.17904 2.02220 2.12609 2.15285 2.00423 2.16648 2.17986 1.93666 0.99199 -1.30261 3.00320 1.59311 -1.51072 -2.71527 0.46409 -0.35487 2.82450 1.40376 -0.93941 -2.93648 -1.73617 1.41821 0.22537 -2.90344 2.58678 -0.54203 1.91498 -0.51104 -1.23687 2.62029 0.05978 -3.10892 -3.07044 0.04404 -0.05059 3.08670 3.07956 -0.06633 -3.03617 0.08376 0.03752 -3.12574 -0.06466 3.05728 2.31141 -0.84983 0.85443 -1.31961 -1.98093 2.12822 -0.03835 3.12307 2.78239 -0.33938 -0.01152 3.13476 -3.13259 0.01370 0.01744 3.13482 3.13848 -0.02732 -0.01392 3.12374 -3.13512 0.00254 3.12375 0.00245 -0.02265 3.13923 -0.00876 -3.13157 3.13758 0.01477 -0.01418 3.13804 -3.13215 0.02008 3.11911 0.00634 -0.04653 3.12388 0.00877 3.13543 -3.12904 -0.00238 -3.10513 0.04084 0.03266 -3.10456 0.06252 -3.12033 -3.09958 0.00075 3.10764 -0.04477 0.00519 3.13597 -3.12413 0.00397 -0.00029 3.12780 3.12393 -0.00224 -0.00385 -3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.006584 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192508e-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 1 1 1 1 2 2 2 2 3 4 5 6 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 25 26 5 7 8 22 6 9 10 25 27 28 36 37 29 14 27 28 21 33 34 29 35 16 29 38 39 40 18 19 20 21 24 23 27 26 28 22 23 30 25 31 26 32 1.8513 1.6116 1.6321 1.8595 1.8512 1.6188 1.6151 1.8737 1.266 1.2561 1.0022 1.0018 1.2573 1.4056 1.4295 1.4251 1.364 1.0335 1.0169 1.4368 1.0279 1.4159 1.3931 1.0211 1.0296 1.0278 1.4426 1.4322 1.4342 1.4659 1.4226 1.3996 1.4731 1.4023 1.4941 1.4261 1.405 1.0964 1.392 1.0955 1.4064 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 9 9 10 1 2 14 14 27 21 21 33 12 12 29 16 16 29 15 15 39 18 18 19 17 17 21 17 17 23 17 17 26 13 13 18 1 1 21 19 19 22 18 18 25 2 2 24 20 20 25 3 3 12 4 4 12 11 11 14 1 1 1 1 1 1 2 2 2 2 2 2 5 6 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 29 29 29 7 8 22 8 22 22 9 10 25 10 25 25 36 37 27 28 28 33 34 34 29 35 35 29 38 38 39 40 40 19 20 20 21 24 24 23 27 27 26 28 28 18 22 22 21 23 23 22 30 30 25 31 31 24 26 26 25 32 32 12 19 19 12 20 20 14 15 15 108.9118 107.895 96.2132 119.7736 111.4609 109.9305 109.4419 108.7084 95.053 121.1028 108.193 111.2104 108.0589 108.0521 116.3481 117.1054 126.5437 119.1261 121.6356 119.1253 116.0673 111.3447 118.1304 121.4342 115.6648 120.5256 111.0623 111.0621 111.3995 120.4649 119.706 119.8187 120.0193 118.783 121.1971 119.6441 121.3649 118.9767 120.9181 121.48 117.6015 121.5735 122.5497 115.866 120.8017 115.1264 124.0334 119.9656 119.1711 120.8604 118.8656 123.3007 117.8253 116.6411 119.1735 124.181 117.5411 119.6625 122.7904 119.2695 124.847 115.8632 121.8196 123.3485 114.8315 124.1251 124.8886 110.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 22 5 5 7 7 8 8 9 10 25 6 6 9 9 10 10 27 27 28 28 14 14 28 28 14 14 27 27 33 33 34 34 12 12 35 35 29 29 38 38 16 16 38 38 19 19 20 20 18 18 20 20 18 18 19 19 17 17 24 24 17 17 21 21 17 17 27 27 17 17 23 23 17 17 28 28 17 17 26 26 13 13 18 18 1 1 21 21 18 18 31 31 2 2 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 5 5 5 22 22 22 22 22 22 6 6 6 25 25 25 25 25 25 14 14 14 14 27 27 27 27 28 28 28 28 21 21 21 21 29 29 29 29 16 16 16 16 29 29 29 29 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 27 27 27 27 26 26 26 26 28 28 28 28 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 36 36 36 21 23 21 23 21 23 37 37 37 24 26 24 26 24 26 29 35 29 35 3 19 3 19 4 20 4 20 18 22 18 22 11 15 11 15 39 40 39 40 11 14 11 14 21 24 21 24 23 27 23 27 26 28 26 28 13 22 13 22 25 31 25 31 22 30 22 30 3 12 3 12 25 32 25 32 4 12 4 12 1 23 1 23 19 30 19 30 2 26 2 26 20 32 20 56.8076 -74.6618 172.0424 91.2689 -86.5642 -155.5826 26.5842 -20.3391 161.8277 80.394 -53.8652 -168.2845 -99.4509 81.2798 12.9318 -166.3375 148.2329 -31.0364 109.6478 -29.3503 -70.9226 150.0793 3.4368 -178.1191 -175.9311 2.5129 -2.9198 176.8386 176.444 -3.7977 -173.9504 4.8026 2.1488 -179.0981 -3.6054 175.2571 132.5318 -48.6056 49.1171 -75.4446 -113.4646 121.9738 -2.2259 178.922 159.5203 -19.3317 -0.6577 179.6115 -179.4795 0.7898 1.0006 179.6085 179.8211 -1.5711 -0.8006 178.9724 -179.6301 0.1429 178.9678 0.1359 -1.3081 179.86 -0.5054 -179.4268 179.7672 0.8458 -0.8158 179.7945 -179.457 1.1533 178.7208 0.3747 -2.6622 178.9917 0.5016 179.6425 -179.28 -0.139 -177.9018 2.344 1.8784 -177.8758 3.5939 -178.7735 -177.5868 0.0458 178.0525 -2.5683 0.2984 179.6776 -179.0019 0.2268 -0.0213 179.2075 178.9926 -0.1194 -0.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 434.29719999999986 AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.908181 0.000000 5.278779 8.054680 0.000000 8.052485 5.308139 4.658436 0.000000 1.633285 8.180145 6.138546 8.700891 0.000000 8.430977 1.634758 8.623863 5.850746 8.400560 0.000000 1.453602 9.020218 4.837451 8.377021 2.485996 9.561226 0.000000 1.452643 7.928249 6.350469 8.734686 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0.82786 0.71447 0.89787 1.00618 1.18893 0.11195 0.03215 0.41198 1.15905 0.83135 0.81358 0.78139 0.94922 1.01557 1.18132 0.18265 0.25113 0.51257 1.15900 0.83131 0.81727 0.68417 0.85053 1.30131 0.99360 0.09693 0.47899 0.15117 1.15903 0.83135 0.81963 0.67424 0.93043 1.26766 0.93705 0.14290 0.53066 0.14560 1.15950 0.83082 0.86521 0.80095 0.92784 0.97608 1.12021 0.18498 0.14710 0.42780 1.17425 0.81355 0.75434 0.46070 0.93166 0.95147 0.76764 -0.13909 -0.09639 0.18811 1.17416 0.81370 0.75153 0.37765 0.93229 0.92034 0.83070 -0.33563 -0.16782 0.21128 1.17419 0.81372 0.74248 0.48335 0.90328 0.92242 0.83843 -0.02311 -0.24915 0.23696 1.17426 0.81367 0.75029 0.48955 0.90993 0.93392 0.79962 -0.04581 -0.21919 0.23003 1.17439 0.81371 0.76526 0.36445 0.84430 0.95953 0.76924 -0.01526 -0.28824 0.15482 1.17408 0.81377 0.72371 0.66648 0.93017 0.86855 0.91474 0.25246 -0.01069 0.27819 1.17435 0.81382 0.75268 0.62051 0.92001 0.99107 0.71018 0.12064 0.15198 0.17655 1.17431 0.81383 0.74897 0.57651 0.96341 0.92388 0.74660 0.19426 -0.01536 0.22088 1.17419 0.81379 0.73966 0.61569 0.94341 0.88137 0.85801 0.07274 -0.03122 0.26318 1.17434 0.81383 0.75373 0.61214 0.92888 0.97933 0.71618 0.07023 0.12257 0.16809 1.17441 0.81378 0.79105 0.19773 0.92230 0.85469 0.75791 0.14281 0.09170 0.15822 1.17441 0.81378 0.79137 0.19996 0.92419 0.85348 0.75859 0.13193 0.09727 0.15569 1.17443 0.81444 0.79832 0.05902 0.86334 0.78657 0.87137 0.06438 0.13009 0.05553 0.50276 0.16332 0.51808 0.23208 0.50295 0.17113 0.48459 0.14184 0.49846 0.16459 0.49386 0.18973 0.46630 0.12206 0.47051 0.13031 0.50468 0.21834 0.51113 0.20787 0.51115 0.20812 1.8491 1.6560 0.4032 2.5148 -144.5483 -241.8474 -177.6919 5.3184 -40.5874 1.3874 43.4809 -53.8182 10.3374 5.3184 -40.5874 1.3874 560.9357 90.4058 -11.2613 150.9572 5.0923 -69.7523 7.8560 10.6395 75.1907 -1.2563 -6652.7486 -10022.6508 -573.1223 335.4136 -720.1083 -66.1401 101.5213 -147.9789 20.8228 -3588.2571 -1901.2272 -1415.4982 -89.4943 -129.1016 31.3340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.29719999999986 AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.164348 0.000000 5.389228 8.230905 0.000000 8.212388 5.469759 4.668808 0.000000 1.851339 8.542334 5.764401 8.559066 0.000000 8.649157 1.851163 8.572570 5.737442 8.631911 0.000000 1.611614 9.375541 5.084557 8.649142 2.821140 9.936521 0.000000 1.632089 8.192652 6.859550 9.186296 2.819229 8.801015 2.805938 0.000000 8.020099 1.618763 9.068008 6.886515 8.478748 2.835848 9.344773 7.727081 0.000000 9.377042 1.615108 8.747208 5.283938 9.875038 2.820171 10.450886 9.481985 2.816047 0.000000 8.324174 7.666289 4.074226 3.172162 8.105340 7.322336 8.575110 9.641034 8.997056 7.884993 0.000000 6.503954 6.559270 2.327228 2.344428 6.858522 6.867052 6.673610 7.727907 7.676942 6.826798 2.769587 0.000000 3.145288 5.466210 6.522733 7.376927 3.818123 6.084711 4.626896 2.766550 5.017367 6.833909 8.327913 6.518223 0.000000 7.632113 7.724505 2.677749 2.734613 7.921199 7.947950 7.603676 8.949475 8.940953 7.816619 2.381577 1.405569 7.897323 0.000000 9.648261 9.353726 4.516103 4.054411 9.668699 9.269959 9.558385 11.049514 10.723942 9.296897 2.350601 3.616364 10.004972 2.331973 0.000000 10.708157 10.164712 5.710557 5.025645 10.540229 9.862494 10.659544 12.131113 11.591378 10.091392 2.856517 4.848964 11.042109 3.674362 1.415928 0.000000 4.665591 4.662865 3.710882 3.710509 5.161911 5.181048 5.425021 5.506966 5.372573 5.469068 4.840762 2.842859 3.772727 4.247851 6.359410 7.450208 0.000000 4.196143 4.129037 4.923082 4.909568 4.747941 4.756011 5.296396 4.655395 4.440780 5.246940 6.130218 4.285448 2.470413 5.690363 7.777597 8.825352 1.442615 0.000000 4.093657 6.094945 2.429844 4.182209 4.611965 6.544791 4.496785 5.272473 6.756943 6.853985 4.621321 2.459832 4.266042 3.734848 5.891006 7.040374 1.432201 2.495479 0.000000 6.099004 4.135220 4.176552 2.423588 6.517736 4.608013 6.803254 6.908265 5.221032 4.608445 4.207276 2.460022 4.957305 3.747585 5.695783 6.740214 1.434156 2.487661 2.480067 0.000000 2.864833 5.300559 5.187213 6.209562 3.573846 5.890421 4.147818 3.198135 5.257050 6.533051 7.064755 5.181371 1.363981 6.549487 8.668632 9.731161 2.519087 1.465862 2.902358 3.828509 0.000000 1.859510 6.550907 4.284869 6.411482 2.762318 7.071248 2.871923 2.861914 6.641730 7.676931 6.825226 4.888078 2.446878 6.137708 8.240673 9.331337 2.809951 2.450798 2.428428 4.244048 1.426073 0.000000 2.765928 6.898775 2.881006 5.581664 3.432411 7.364537 3.119570 4.093366 7.288652 7.832666 5.739783 3.742005 3.746283 4.882027 6.965222 8.087948 2.448081 2.856100 1.399628 3.755951 2.500064 1.404963 0.000000 5.380550 2.790544 6.162115 5.112378 5.855251 3.575178 6.597931 5.536369 3.033598 4.062056 6.736640 5.119850 2.917542 6.494421 8.472009 9.450586 2.465993 1.422574 3.781587 2.838323 2.516499 3.772302 4.277956 0.000000 6.602629 1.873670 6.385047 4.245111 7.020543 2.747441 7.706177 6.883923 2.832838 2.882520 6.251944 4.861577 4.307758 6.126334 7.940277 8.859816 2.789554 2.423461 4.221629 2.401720 3.776197 4.872623 5.071047 1.391964 0.000000 6.953899 2.838606 5.577961 2.841212 7.350574 3.410634 7.844150 7.517628 4.115226 3.238605 5.059543 3.734907 5.189646 4.888670 6.619583 7.548113 2.467769 2.870044 3.768253 1.402291 4.335834 5.112705 4.915562 2.472903 1.406414 0.000000 5.225261 6.972737 1.266024 3.679700 5.631922 7.335504 5.280627 6.553234 7.852454 7.493539 3.660728 1.429508 5.738561 2.408866 4.552843 5.762765 2.533277 3.852711 1.473112 2.912313 4.375038 3.768766 2.475221 4.999200 5.135606 4.314320 0.000000 6.965130 5.311305 3.666857 1.256122 7.337349 5.649185 7.402393 7.978714 6.556764 5.459847 3.117727 1.425087 6.303566 2.414912 4.280622 5.377171 2.554845 3.868752 2.926742 1.494139 5.073813 5.178633 4.326340 4.331937 3.760946 2.477979 2.549583 0.000000 8.456004 8.137265 3.617849 3.078185 8.459376 8.047707 8.513094 9.812692 9.459418 8.225469 1.257298 2.411373 8.659613 1.436762 1.393122 2.450122 5.028355 6.428623 4.630768 4.402588 7.336201 6.977732 5.761671 7.129558 6.654988 5.382283 3.399212 3.069290 0.000000 2.855688 7.978358 2.553895 6.181172 3.463408 8.409982 2.649651 4.380289 8.383075 8.869323 5.961182 4.083019 4.626655 4.990024 6.948362 8.062461 3.439662 3.952451 2.157973 4.635356 3.486360 2.180862 1.096359 5.374248 6.137496 5.883516 2.668422 4.949702 5.868268 0.000000 5.568030 2.832842 7.125963 6.167541 6.036539 3.654220 6.919122 5.410858 2.474729 4.275045 7.777370 6.203329 2.658814 7.583969 9.559007 10.518183 3.484753 2.221529 4.707625 3.931336 2.803868 4.208318 4.984861 1.095526 2.135731 3.435317 6.006210 5.423847 8.210233 6.068273 0.000000 8.025962 2.999351 6.166858 2.504394 8.391540 3.443199 8.865770 8.610274 4.499246 2.886969 5.038423 4.070786 6.263448 4.995936 6.462890 7.302688 3.456702 3.964993 4.643083 2.164555 5.430748 6.176516 5.880969 3.468393 2.201163 1.095010 4.935232 2.662662 5.345901 6.794804 4.334018 0.000000 2.670885 6.466420 6.923460 8.262626 3.449498 7.072911 4.170600 1.868388 5.911599 7.832963 9.055463 7.215710 1.033511 8.560231 10.677032 11.726140 4.589650 3.399709 4.844503 5.861241 2.073855 2.652675 4.053078 3.948267 5.337410 6.187526 6.290118 7.142733 9.353784 4.756054 3.641427 7.268491 0.000000 4.155315 4.812996 7.243210 7.506412 4.709832 5.468223 5.638566 3.625862 4.163448 6.240560 8.683133 6.955306 1.016899 8.356891 10.436067 11.443604 4.121588 2.692548 4.884929 5.099207 2.085560 3.372840 4.580982 2.602798 3.955844 5.051149 6.346233 6.538178 9.073840 5.530336 1.992118 6.069853 1.767850 0.000000 7.568036 8.513224 2.297234 3.664106 7.946962 8.832563 7.323871 8.946686 9.645743 8.631919 3.174934 2.020856 8.192966 1.027874 2.609825 3.985511 4.721951 6.143356 3.944229 4.453542 6.832778 6.233901 4.893371 7.082694 6.849689 5.681162 2.499530 3.245168 2.124472 4.794937 8.153504 5.870918 8.762614 8.744501 0.000000 2.362695 9.502284 6.456105 9.508802 1.002241 9.573398 2.974498 3.103484 9.374097 10.854261 8.915274 7.731363 4.612712 8.730681 10.413830 11.256520 6.144587 5.731058 5.521861 7.504643 4.504984 3.660509 4.282910 6.821003 8.009025 8.352366 6.458908 8.283082 9.252399 4.137848 6.945150 9.392754 4.083293 5.490824 8.688671 0.000000 9.610705 2.362148 9.522747 6.429235 9.576236 1.001795 10.918485 9.699584 3.169269 2.951188 8.059337 7.741274 6.962936 8.762476 9.969994 10.493050 6.160754 5.733227 7.530100 5.516795 6.847817 8.055659 8.364451 4.503331 3.644883 4.257509 8.282381 6.475180 8.801158 9.410649 4.476647 4.114402 7.933895 6.278902 9.674505 10.504449 0.000000 9.998940 9.685742 4.731319 4.249488 10.185407 9.767828 9.813645 11.380077 11.049791 9.512527 3.233941 3.879414 10.386325 2.496457 1.021065 2.073584 6.705743 8.143640 6.215706 6.017934 9.040232 8.593338 7.292120 8.839873 8.285554 6.938088 4.831772 4.550026 2.104370 7.244621 9.935151 6.744215 11.049813 10.824037 2.548240 10.929627 10.460147 0.000000 10.955523 9.716304 6.194024 4.783884 10.731524 9.293451 11.052196 12.316463 11.192885 9.599270 2.726015 5.013029 11.022145 4.007661 2.027967 1.029560 7.430150 8.751892 7.206290 6.592480 9.752470 9.492042 8.331058 9.239802 8.545478 7.238596 6.051462 5.283123 2.674617 8.427773 10.285819 6.893266 11.764482 11.341810 4.534109 11.489552 9.859364 2.727448 0.000000 10.602017 10.656589 5.709814 5.690796 10.297635 10.268729 10.507376 12.079288 12.032051 10.715597 3.061500 5.192993 11.146484 4.085289 2.026660 1.027840 7.701461 9.048798 7.171435 7.144767 9.841846 9.346252 8.094421 9.760979 9.281776 8.032654 5.902068 5.868537 2.840647 7.976280 10.811096 7.889768 11.774097 11.602172 4.286507 10.952239 10.931206 2.768366 1.699610 0.000000 0.1310037 0.1109184 0.0637816 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= 307 307 307 307 307 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20910 NPrTT= 107593 LenC2= 15941 LenP2D= 48033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.57D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 308 308 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2245.27832122844 -2243.52849545374 1.749825774701 -2245.32298706397 -1.794491610235 -2244.17606412278 1.146922941197 -2244.50720623651 -0.331142113733 -2246.44058334566 -1.933377109152 -2246.42918105544 0.011402290219 -2246.46287192527 -0.033690869825 -2246.50064728412 -0.037775358847 -2246.50198713894 -0.001339854821 -2246.50215345429 -0.000166315354 -2246.50220849516 -0.000055040864 -2246.50221432199 -0.000005826832 -2246.50221407409 0.000000247900 -2246.50221268628 0.000001387804 -2246.50204173062 0.000170955663 -2246.50205396261 -0.000012231988 -2246.50205277294 0.000001189665 -2246.50205410561 -0.000001332668 -2246.50205411168 -0.000000006070 -2246.50205411244 -0.000000000762 -2246.50205411238 0.000000000063 -2246.50205411245 -0.000000000072 -2246.50205411248 -0.000000000029 -2246.50205411252 -0.000000000042 -2246.50205411 25 2.242300090122e+03 -1.176516759908e+04 4.036995060625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 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. 7.27493544e-01 6.51520394e-01 1.58643322e-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 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.051095731 -0.061538617 0.026128870 0.034612867 0.059259597 0.024709146 0.032301130 0.032873293 -0.006162717 0.034111850 -0.028188357 -0.005866356 -0.037778079 -0.004464297 0.078562138 0.013406160 -0.023264286 0.081256145 0.103126354 0.128457540 -0.027341551 -0.145562503 -0.014630783 -0.084847230 -0.163628869 0.020784507 -0.043793418 0.094314589 -0.109819527 -0.067269938 -0.016999309 -0.001092384 0.027536197 0.025956917 -0.001122463 -0.010451823 0.037903957 -0.004397274 0.001436341 -0.008037013 -0.000987209 -0.015177893 -0.019112997 -0.001268586 -0.013331281 0.026232561 0.001762505 0.002055583 -0.007865226 0.003174851 0.001785528 0.001789177 -0.019834555 -0.002219108 0.010716213 0.006477601 -0.002380196 0.001270946 -0.008015498 -0.000973887 -0.078160124 0.012054827 0.008256155 0.029639384 -0.026568371 0.004913100 0.012774295 -0.006072883 -0.000960503 -0.003978950 -0.012559140 0.003572783 0.012404488 0.051655010 0.003845672 0.017550460 0.001534748 -0.001028916 -0.047008632 -0.004569100 0.009216736 -0.038468983 0.002490750 0.008068175 0.025007391 0.001781011 -0.005275148 0.004041144 0.005333071 -0.000904519 -0.007315055 -0.001166161 -0.001156199 0.005692533 -0.003700988 -0.001727658 -0.006653222 0.006930979 -0.004835771 -0.001968129 -0.006455599 -0.000461464 0.001036225 0.000129149 -0.005224889 0.003604936 0.003320426 0.004624092 -0.004755920 0.001184352 0.004280677 -0.003897917 -0.000274378 -0.011713358 0.007322467 -0.015025653 0.011461364 0.005279151 0.015811891 0.011395124 0.163628869 0.037138326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2246.68711471949 -2246.68712556277 -0.000010843285 -2246.68712439927 0.000001163508 -2246.68712571284 -0.000001313572 -2246.68712574072 -0.000000027879 -2246.68712577472 -0.000000034005 -2246.68712577674 -0.000000002017 -2246.68712577724 -0.000000000497 -2246.68712577725 -0.000000000010 -2246.68712577729 -0.000000000048 -2246.68712578 10 2.238363972044e+03 -1.156928544764e+04 3.942498258785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 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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0.18010 0.46244 0.15142 0.49194 0.16342 0.48155 0.17899 0.47105 0.13772 0.47139 0.13776 0.49097 0.17860 0.49508 0.19211 0.49807 0.19598 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 S S O O O O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.987763 0.990134 -0.243078 -0.190226 -0.552204 -0.558514 -0.469316 -0.520996 -0.499384 -0.480049 -0.254762 -0.216752 -0.660622 -0.342347 -0.383752 -0.509552 0.199779 0.417096 0.204151 0.175799 0.417760 -0.421594 -0.407977 -0.362974 -0.141231 -0.361404 0.075656 0.114592 0.290098 0.317487 0.263278 0.321609 0.386139 0.344640 0.339463 0.391232 0.390852 0.330428 0.312818 0.305957 0.00000 -5.85664364e-01 5.03233222e-01 6.49838087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4886 1.2791 1.6517 2.5652 -173.9504 -201.7828 -181.7149 2.6721 -12.3873 -0.9662 11.8656 -15.9668 4.1011 2.6721 -12.3873 -0.9662 179.1069 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AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000093368 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H11N5O9S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 434.29719999999986 0 1 AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15448.inp" -scrdir="/scratch/" chk=000093368-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 000093368 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 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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| 0.000146 0.000043 0.060346 0.015621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.263552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3141.7361596694 328 764 328 114 114 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 40 40 40 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 0 434.29719999999986 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8.825352 1.442614 0.000000 4.093657 6.094945 2.429844 4.182209 4.611965 6.544791 4.496785 5.272474 6.756943 6.853984 4.621320 2.459832 4.266042 3.734848 5.891006 7.040374 1.432201 2.495479 0.000000 6.099004 4.135219 4.176553 2.423588 6.517737 4.608013 6.803255 6.908265 5.221032 4.608444 4.207276 2.460022 4.957305 3.747585 5.695783 6.740214 1.434157 2.487662 2.480067 0.000000 2.864833 5.300559 5.187213 6.209561 3.573846 5.890420 4.147818 3.198136 5.257050 6.533050 7.064754 5.181370 1.363981 6.549486 8.668631 9.731160 2.519086 1.465862 2.902358 3.828508 0.000000 1.859510 6.550907 4.284868 6.411482 2.762318 7.071248 2.871923 2.861915 6.641730 7.676931 6.825225 4.888078 2.446878 6.137707 8.240672 9.331337 2.809950 2.450798 2.428427 4.244048 1.426074 0.000000 2.765927 6.898775 2.881006 5.581664 3.432411 7.364537 3.119570 4.093366 7.288652 7.832666 5.739783 3.742005 3.746282 4.882027 6.965222 8.087948 2.448081 2.856100 1.399629 3.755952 2.500064 1.404962 0.000000 5.380550 2.790544 6.162115 5.112377 5.855251 3.575178 6.597931 5.536369 3.033598 4.062056 6.736639 5.119850 2.917542 6.494420 8.472008 9.450585 2.465992 1.422574 3.781586 2.838322 2.516499 3.772301 4.277956 0.000000 6.602630 1.873670 6.385047 4.245111 7.020544 2.747441 7.706178 6.883924 2.832838 2.882520 6.251944 4.861577 4.307759 6.126334 7.940277 8.859815 2.789554 2.423461 4.221629 2.401719 3.776197 4.872623 5.071047 1.391964 0.000000 6.953899 2.838606 5.577962 2.841213 7.350574 3.410634 7.844150 7.517628 4.115226 3.238604 5.059544 3.734908 5.189646 4.888670 6.619583 7.548113 2.467769 2.870043 3.768253 1.402291 4.335834 5.112705 4.915562 2.472903 1.406414 0.000000 5.225260 6.972737 1.266024 3.679700 5.631922 7.335505 5.280627 6.553233 7.852454 7.493539 3.660728 1.429509 5.738560 2.408867 4.552844 5.762766 2.533277 3.852710 1.473111 2.912314 4.375038 3.768765 2.475220 4.999200 5.135606 4.314320 0.000000 6.965130 5.311305 3.666858 1.256122 7.337349 5.649185 7.402393 7.978714 6.556764 5.459846 3.117727 1.425086 6.303566 2.414911 4.280621 5.377170 2.554845 3.868752 2.926742 1.494139 5.073812 5.178633 4.326341 4.331937 3.760946 2.477980 2.549583 0.000000 8.456003 8.137265 3.617850 3.078185 8.459376 8.047707 8.513093 9.812692 9.459418 8.225469 1.257297 2.411373 8.659613 1.436762 1.393122 2.450122 5.028355 6.428623 4.630768 4.402588 7.336201 6.977732 5.761672 7.129558 6.654988 5.382283 3.399213 3.069290 0.000000 2.855688 7.978358 2.553895 6.181172 3.463408 8.409981 2.649651 4.380289 8.383075 8.869322 5.961182 4.083019 4.626654 4.990024 6.948362 8.062460 3.439662 3.952450 2.157973 4.635356 3.486359 2.180861 1.096358 5.374248 6.137496 5.883515 2.668421 4.949701 5.868267 0.000000 5.568030 2.832842 7.125963 6.167542 6.036539 3.654219 6.919122 5.410858 2.474729 4.275045 7.777370 6.203329 2.658814 7.583969 9.559007 10.518182 3.484752 2.221529 4.707625 3.931335 2.803868 4.208319 4.984861 1.095526 2.135732 3.435317 6.006210 5.423847 8.210233 6.068273 0.000000 8.025962 2.999350 6.166859 2.504394 8.391540 3.443199 8.865770 8.610274 4.499246 2.886968 5.038423 4.070786 6.263449 4.995936 6.462890 7.302688 3.456703 3.964993 4.643083 2.164555 5.430747 6.176516 5.880970 3.468393 2.201162 1.095010 4.935233 2.662663 5.345902 6.794804 4.334019 0.000000 2.670885 6.466421 6.923460 8.262626 3.449498 7.072911 4.170600 1.868388 5.911599 7.832962 9.055463 7.215710 1.033511 8.560231 10.677032 11.726140 4.589650 3.399709 4.844503 5.861241 2.073855 2.652675 4.053077 3.948267 5.337411 6.187526 6.290117 7.142733 9.353783 4.756053 3.641427 7.268491 0.000000 4.155314 4.812996 7.243209 7.506412 4.709832 5.468223 5.638566 3.625862 4.163448 6.240560 8.683133 6.955306 1.016899 8.356890 10.436066 11.443604 4.121587 2.692547 4.884928 5.099206 2.085560 3.372840 4.580981 2.602798 3.955845 5.051148 6.346232 6.538178 9.073839 5.530336 1.992118 6.069853 1.767850 0.000000 7.568036 8.513224 2.297235 3.664105 7.946962 8.832563 7.323871 8.946686 9.645742 8.631918 3.174933 2.020856 8.192966 1.027874 2.609824 3.985510 4.721951 6.143356 3.944228 4.453542 6.832777 6.233900 4.893371 7.082693 6.849689 5.681162 2.499530 3.245167 2.124472 4.794937 8.153504 5.870918 8.762614 8.744501 0.000000 2.362696 9.502285 6.456105 9.508802 1.002242 9.573398 2.974499 3.103485 9.374097 10.854261 8.915274 7.731363 4.612712 8.730681 10.413830 11.256519 6.144586 5.731058 5.521862 7.504643 4.504985 3.660509 4.282910 6.821003 8.009025 8.352366 6.458908 8.283082 9.252399 4.137848 6.945150 9.392755 4.083294 5.490825 8.688670 0.000000 9.610705 2.362148 9.522748 6.429235 9.576236 1.001795 10.918485 9.699585 3.169269 2.951188 8.059337 7.741274 6.962936 8.762476 9.969994 10.493050 6.160754 5.733227 7.530100 5.516795 6.847816 8.055659 8.364451 4.503330 3.644882 4.257509 8.282381 6.475180 8.801158 9.410649 4.476647 4.114402 7.933895 6.278902 9.674504 10.504449 0.000000 9.998940 9.685742 4.731319 4.249488 10.185407 9.767828 9.813645 11.380077 11.049791 9.512527 3.233941 3.879414 10.386325 2.496457 1.021065 2.073584 6.705744 8.143640 6.215706 6.017934 9.040232 8.593337 7.292120 8.839873 8.285554 6.938088 4.831772 4.550026 2.104371 7.244621 9.935151 6.744216 11.049813 10.824037 2.548239 10.929627 10.460148 0.000000 10.955523 9.716304 6.194024 4.783884 10.731524 9.293451 11.052196 12.316464 11.192884 9.599269 2.726015 5.013029 11.022145 4.007661 2.027967 1.029560 7.430151 8.751892 7.206290 6.592480 9.752470 9.492041 8.331059 9.239802 8.545478 7.238597 6.051463 5.283123 2.674617 8.427773 10.285819 6.893266 11.764482 11.341810 4.534109 11.489552 9.859363 2.727449 0.000000 10.602017 10.656589 5.709814 5.690795 10.297635 10.268730 10.507376 12.079288 12.032051 10.715596 3.061500 5.192992 11.146484 4.085289 2.026660 1.027840 7.701461 9.048798 7.171435 7.144767 9.841845 9.346252 8.094421 9.760979 9.281776 8.032654 5.902069 5.868537 2.840647 7.976279 10.811096 7.889769 11.774097 11.602171 4.286506 10.952239 10.931206 2.768365 1.699611 0.000000 C13H11N5O9S2 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 0 434.29719999999986 AuxInfo=1/0/N:24,26,23,25,18,20,19,22,17,21,28,27,29,13,16,15,14,12,4,3,11,6,9,10,5,7,8,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,23.1,24.1,26.1,27.1/rA:40SSO1O1OOO1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;;s15;;s17;s17;s17;s13s18;s1s21;s19s22;s18;s2s24;s20s25;s3s12s19;s4s12s20;s11s14s15;s23;s24;s26;s13;s13;s14;s5;s6;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1310037 0.1109184 0.0637816 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= 20910 NPrTT= 107593 LenC2= 15941 LenP2D= 48033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.57D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 307 307 308 308 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2245.37860064946 -2243.17128120118 2.207319448282 -2244.70727948570 -1.535998284520 -2236.28544204504 8.421837440659 -2246.06882259532 -9.783380550287 -2246.36414257026 -0.295319974936 -2246.64573305368 -0.281590483421 -2246.67045698931 -0.024723935632 -2246.68357326432 -0.013116275008 -2246.68595685602 -0.002383591700 -2246.68666670802 -0.000709852000 -2246.68677573628 -0.000109028255 -2246.68681972826 -0.000043991988 -2246.68683344807 -0.000013719804 -2246.68683796935 -0.000004521284 -2246.68707051539 -0.000232546039 -2246.68707882776 -0.000008312365 -2246.68706906368 0.000009764079 -2246.68707922991 -0.000010166229 -2246.68707971921 -0.000000489300 -2246.68707973149 -0.000000012288 -2246.68707973295 -0.000000001452 -2246.68707973298 -0.000000000038 -2246.68707973307 -0.000000000082 -2246.68707973312 -0.000000000055 -2246.68707973 25 2.238364341015e+03 -1.156928643157e+04 3.942498851152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345850 IEndB= 345850 NGot= 939524096 MDV= 939302799 LenX= 939302799 LenY= 939194774 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 640000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 1.39D+03 2.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 9.19D+02 4.67D+00. 120 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 2.24D+00 1.58D-01. 120 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 5.14D-03 1.22D-02. 116 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 1.83D-06 9.45D-05. 38 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 2.29D-10 1.04D-06. 4 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 7.15D-14 2.93D-08. 3 vectors produced by pass 7 Test12= 2.44D-14 1.00D-09 XBig12= 7.01D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-13 Solved reduced A of dimension 641 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.679 -8.358 355.051 12.074 5.830 155.583 859.118 9.374 757.783 56.109 26.469 363.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6952.500S 2017-06-19T14:11:09.000+02:00 -88.35564 -88.34634 -18.83154 -18.82648 -18.81752 -18.81649 -18.80967 -18.80885 -18.78279 -18.77870 -18.75338 -14.11498 -14.07515 -14.07395 -14.06203 -14.02836 -10.04916 -10.04770 -10.04354 -10.04200 -10.00420 -10.00255 -9.99218 -9.98922 -9.98676 -9.97989 -9.97752 -9.97661 -9.96882 -7.94586 -7.93680 -5.96547 -5.96443 -5.96313 -5.95636 -5.95549 -5.95394 -1.03694 -1.02903 -1.02537 -0.98665 -0.98175 -0.94800 -0.94248 -0.93612 -0.93391 -0.92585 -0.91901 -0.90774 -0.86684 -0.82936 -0.81813 -0.77444 -0.76430 -0.74275 -0.73379 -0.69139 -0.68061 -0.66188 -0.63869 -0.62143 -0.61506 -0.58615 -0.56616 -0.54692 -0.54050 -0.53806 -0.52657 -0.51506 -0.51012 -0.50867 -0.49694 -0.48066 -0.47862 -0.47262 -0.46279 -0.46215 -0.44902 -0.44519 -0.43968 -0.43815 -0.42974 -0.41805 -0.41559 -0.40368 -0.39533 -0.39183 -0.39061 -0.38052 -0.37859 -0.37375 -0.36934 -0.36785 -0.33943 -0.31664 -0.31031 -0.30852 -0.30406 -0.29869 -0.29631 -0.29306 -0.29132 -0.28787 -0.28559 -0.28203 -0.27866 -0.27050 -0.26428 -0.24866 -0.24447 -0.24021 -0.23679 -0.22918 -0.21962 -0.15489 -0.15112 -0.14355 -0.12161 -0.10176 -0.09428 -0.07215 -0.05621 -0.04335 -0.03086 -0.02655 -0.02330 -0.01021 0.00318 0.01237 0.01516 0.02490 0.02614 0.03095 0.05185 0.07799 0.08108 0.08994 0.10408 0.10542 0.10828 0.11873 0.12318 0.13105 0.13751 0.14094 0.15991 0.16100 0.16848 0.18238 0.18385 0.18794 0.19835 0.20171 0.20711 0.22276 0.22783 0.23669 0.24286 0.24545 0.24706 0.25778 0.26337 0.26805 0.27860 0.28683 0.29215 0.30712 0.30968 0.31212 0.31996 0.32162 0.32290 0.32931 0.33289 0.34615 0.35178 0.35494 0.36861 0.37052 0.37364 0.38492 0.39365 0.40138 0.40492 0.40908 0.41397 0.41956 0.42335 0.42839 0.43894 0.44184 0.44734 0.46157 0.46845 0.47285 0.47742 0.48032 0.49458 0.49848 0.50725 0.51414 0.51922 0.52270 0.52889 0.54803 0.55683 0.56202 0.56629 0.57088 0.57164 0.57728 0.58206 0.58932 0.59127 0.59888 0.60292 0.60947 0.62323 0.62597 0.62692 0.64006 0.64123 0.66913 0.68152 0.69256 0.69650 0.70322 0.71921 0.72299 0.73038 0.73922 0.75239 0.75732 0.76564 0.76725 0.77478 0.77926 0.79291 0.79932 0.80196 0.80980 0.81883 0.82180 0.83383 0.84609 0.85436 0.85904 0.86460 0.87670 0.89163 0.89512 0.90336 0.90999 0.92817 0.93980 0.95805 0.96729 0.97201 0.98377 0.98828 1.01854 1.02774 1.04322 1.05824 1.06233 1.07873 1.09915 1.10191 1.10766 1.13721 1.14957 1.15319 1.16731 1.21701 1.24874 1.27738 1.29739 1.30311 1.34610 1.37114 1.37698 1.39074 1.40098 1.40292 1.42078 1.50695 1.57255 1.57832 1.67744 1.69401 1.71580 4.98077 4.98438 5.02251 5.02821 5.06240 5.06563 7.27902 7.32799 22.19672 22.35520 22.43375 22.47437 22.54252 22.55711 22.56928 22.59555 22.66482 22.67124 22.69779 22.73881 22.76513 31.38078 31.43601 31.44261 31.44846 31.48166 41.32979 41.33019 41.38629 41.39037 41.42348 41.42635 41.52329 41.53793 41.54403 191.51113 191.56877 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 S S O O O O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.987818 0.990150 -0.243101 -0.190231 -0.552238 -0.558500 -0.469344 -0.521032 -0.499381 -0.480026 -0.254694 -0.216703 -0.660730 -0.342314 -0.383733 -0.509554 0.199802 0.417052 0.204185 0.175993 0.417793 -0.421462 -0.407934 -0.363021 -0.141331 -0.361318 0.075547 0.114556 0.289913 0.317464 0.263282 0.321549 0.386153 0.344633 0.339478 0.391228 0.390850 0.330421 0.312821 0.305958 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 29 S S O O O O O O O O O N N N N N C C C C C C C C C C C C C 0.987818 0.990150 -0.243101 -0.190231 -0.161009 -0.167650 -0.469344 -0.521032 -0.499381 -0.480026 -0.254694 -0.216703 0.070056 -0.002836 -0.053312 0.109225 0.199802 0.417052 0.204185 0.175993 0.417793 -0.421462 -0.090470 -0.099740 -0.141331 -0.039769 0.075547 0.114556 0.289913 0.00000 7.10294323e-01 -2.98284787e-01 6.51444059e-01 3.76678906e+02 -8.35843160e+00 3.55050617e+02 1.20742718e+01 5.83012401e+00 1.55583051e+02 -3.5932 -2.3749 -0.0021 -0.0014 -0.0006 2.8935 22.0815 28.2861 30.8670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0503 28.2817 30.8329 33.1007 46.8717 55.3010 66.8315 80.1838 95.5757 109.9816 119.3331 122.1024 153.8896 157.6565 172.0625 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