Gaussian 09 GINC-KIMIK2159 CBGUSER 000005467 EM64L-G09RevD.01 14-Apr-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 304.2364999999998 0 1 AuxInfo=1/0/N:12,13,22,21,10,11,19,20,9,8,17,16,14,18,15,7,6,3,4,5,2,1/E:(1,2)(5,6)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:46SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s7s8;s6;s6;s10;s11;;s3s7s14;s1;s14s16;s2s14;s16;s18s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s12;s13;s13;s13;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28731.inp" -scrdir="/scratch/" chk=000005467.chk nprocshared=12 mem=21GB #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 000005467 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 18 19 19 20 21 21 21 22 22 22 4 5 16 21 18 22 15 8 10 11 9 15 31 9 23 24 25 26 12 27 28 13 29 30 32 33 34 35 36 37 15 17 18 17 19 38 20 20 39 40 41 42 43 44 45 46 1.4558 1.4564 1.7463 1.7785 1.363 1.4259 1.2282 1.4624 1.4624 1.4626 1.4376 1.3899 1.0148 1.5215 1.0984 1.0952 1.0961 1.0926 1.5192 1.0931 1.0971 1.5193 1.0948 1.0973 1.0962 1.0955 1.0944 1.0962 1.0955 1.0945 1.4856 1.3809 1.3802 1.3949 1.395 1.0853 1.395 1.3951 1.0864 1.0867 1.0916 1.0916 1.0922 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 4 5 5 16 18 8 8 10 9 9 15 6 6 6 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 6 6 6 13 13 29 10 10 10 32 32 33 11 11 11 35 35 36 15 15 17 3 3 7 1 1 17 14 14 16 2 2 14 16 16 20 18 18 19 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 16 21 16 21 21 22 10 11 11 15 31 31 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 7 14 14 17 19 19 16 38 38 14 20 20 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.7572 107.9294 107.9068 108.8924 106.9419 104.3667 117.0061 110.4614 110.4565 110.4532 122.6778 116.7174 120.464 110.3373 111.5493 111.3263 110.074 106.3246 107.0518 111.2274 109.1583 103.7088 111.0344 112.8978 108.5115 111.1868 111.3691 112.1403 104.1608 109.9013 107.7365 111.1739 110.5956 111.9779 105.6637 109.5823 107.5948 109.5916 111.7991 112.4874 107.2727 106.4397 108.9812 109.446 111.8931 112.5537 107.191 106.343 109.1273 118.0596 119.8157 122.1248 124.6322 119.2453 116.1125 120.0089 119.9881 120.0029 118.9314 121.9735 119.043 121.9318 119.1286 118.9396 119.9965 121.2701 118.7319 120.0048 120.4054 119.5897 108.9795 109.0037 108.0759 110.8572 109.9169 109.9495 110.9272 108.2401 110.3681 108.5984 110.0092 108.6305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 5 5 21 21 4 4 4 5 5 5 16 16 16 22 22 18 18 18 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 15 15 15 31 31 31 9 9 31 31 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 17 17 18 18 15 15 18 18 15 15 17 17 1 1 19 19 1 1 17 17 2 2 14 14 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 22 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 14 20 44 45 46 9 23 24 9 23 24 12 27 28 12 27 28 13 29 30 13 29 30 8 25 26 8 25 26 3 14 3 14 7 25 26 7 25 26 7 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 7 3 7 16 38 16 38 2 20 2 20 14 38 14 38 20 39 20 39 19 40 19 40 18 40 18 40 -155.3852 24.6147 -23.9256 156.0743 90.0028 -89.9973 -54.2977 -175.4063 65.1216 175.6351 54.5265 -64.9457 60.3303 -60.7783 179.7495 89.996 -89.962 -58.2798 -177.3282 63.9111 59.108 -63.5711 176.9158 -178.3948 58.9262 -60.587 -177.5052 -61.821 59.0008 59.9956 175.6798 -63.4983 57.499 174.5555 -65.4518 -179.999 -62.9425 57.0502 -89.9989 32.8603 148.3732 85.7017 -151.4391 -35.9261 -0.008 -178.8471 -175.5522 5.6086 178.7867 57.0126 -65.1066 -57.6743 -179.4484 58.4324 57.9424 -63.8317 174.049 167.0607 48.2584 -74.7457 47.0055 -71.7968 165.1991 -68.1758 173.0219 50.0178 166.1619 47.4975 -75.82 46.1353 -72.5292 164.1534 -69.5207 171.8149 48.4975 -148.9075 29.9979 31.1129 -149.9818 -179.9595 2.6907 0.0196 -177.3302 -0.0126 179.9456 -179.9914 -0.0332 -179.9942 -2.5656 0.0059 177.4344 179.983 0.4473 -0.0171 -179.5528 179.9806 -0.1597 0.0213 179.8809 0.0033 -179.8575 179.5508 -0.31 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13890 LenP2D= 42213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00213 0.00376 0.00509 0.00655 0.00684 0.00852 0.00920 0.01072 0.01090 0.01440 0.01453 0.01661 0.01765 0.01885 0.02029 0.02041 0.02151 0.02175 0.02200 0.02220 0.02317 0.02665 0.04021 0.04264 0.04424 0.04508 0.04630 0.05066 0.05535 0.05580 0.05593 0.05625 0.05666 0.05687 0.05709 0.05752 0.06437 0.06689 0.08736 0.08876 0.09136 0.09507 0.09560 0.09808 0.10267 0.10860 0.12352 0.12575 0.12755 0.12871 0.13010 0.14190 0.15749 0.15834 0.15895 0.15969 0.15986 0.15992 0.15998 0.16001 0.16003 0.16005 0.16019 0.16070 0.16116 0.16300 0.16809 0.18194 0.19523 0.19696 0.20132 0.20779 0.21909 0.22324 0.22750 0.22861 0.23364 0.24028 0.24288 0.24945 0.24946 0.25095 0.25718 0.25903 0.27525 0.29272 0.30284 0.30634 0.31768 0.33229 0.33907 0.34015 0.34066 0.34112 0.34120 0.34170 0.34183 0.34187 0.34261 0.34295 0.34311 0.34383 0.34402 0.34471 0.34531 0.34609 0.34625 0.34630 0.34797 0.35182 0.35210 0.35387 0.35684 0.36906 0.37157 0.37991 0.40112 0.40845 0.41439 0.42873 0.45008 0.45381 0.46304 0.47395 0.47744 0.49438 0.51389 0.56332 0.69565 0.90545 0.93229 RFO step: Lambda=-4.37980009D-08. 1 2 3 0.00172633 0.00000148 0.00000000 0.00000077 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.09350 3.09842 3.56308 3.62089 2.62176 2.78497 2.40787 2.79522 2.80895 2.80855 2.78739 2.61461 1.93059 2.93100 2.11071 2.08671 2.08369 2.08765 2.91177 2.09193 2.11677 2.91215 2.08820 2.11605 2.09009 2.08600 2.08783 2.09034 2.08595 2.08861 2.85731 2.68887 2.70979 2.63911 2.66004 2.07161 2.69571 2.64881 2.06882 2.06657 2.07584 2.07576 2.07672 2.08064 2.07898 2.09126 2.13966 1.87673 1.86285 1.86479 1.86202 1.83705 2.14691 1.97455 1.98803 1.99326 2.12246 2.08322 2.07638 1.93409 1.95681 1.91389 1.91196 1.87713 1.86709 1.96616 1.89517 1.89551 1.88788 1.92677 1.89075 1.97636 1.87720 1.94482 1.89144 1.91461 1.85418 1.96494 1.88098 1.94434 1.89587 1.91673 1.85681 1.92668 1.92202 1.95401 1.89940 1.87695 1.88313 1.92845 1.92111 1.95380 1.89800 1.88141 1.87935 2.03614 2.18330 2.05818 2.13172 2.14381 2.00608 2.05783 2.07988 2.14430 2.09754 2.10182 2.08369 2.23275 1.95534 2.09470 2.05131 2.10805 2.12302 2.12010 2.04621 2.11652 1.86702 1.86737 1.82862 1.97125 1.95900 1.95965 1.92807 1.81917 1.93328 1.94761 1.91532 1.91884 -2.67490 0.41615 -0.34832 2.74273 1.62695 -1.56519 -0.92792 -3.04493 1.15471 3.04033 0.92332 -1.16022 1.06312 -1.05389 -3.13743 0.24890 -2.86178 -1.34507 2.84388 0.78096 1.58495 -0.55733 -2.62861 -2.38366 1.75724 -0.31404 -2.67691 -0.58759 1.43793 1.29425 -2.89961 -0.87409 1.27517 -2.91761 -0.88693 -2.70244 -0.61204 1.41864 -1.45151 0.63917 2.69170 1.63861 -2.55390 -0.50137 0.04221 -3.04069 -3.04810 0.15218 -3.11776 1.07054 -0.99542 -0.94967 -3.04456 1.17266 1.07367 -1.02122 -3.08718 3.10489 1.00716 -1.08789 1.02374 -1.07400 3.11414 -0.99359 -3.09132 1.09681 -3.13624 1.05041 -1.03913 1.06518 -1.03135 -3.12089 -0.95892 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-0.00001 0.00009 0.00012 -0.00007 -0.00011 -0.00005 -0.00008 0.00002 0.00004 0.00008 0.00001 0.00001 -0.00017 0.00000 0.00009 0.00009 0.00007 0.00004 -0.00001 -0.00001 -0.00006 0.00003 -0.00009 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00005 0.00000 -0.00005 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00006 -0.00002 -0.00005 0.00002 -0.00003 0.00003 -0.00024 0.00004 -0.00029 -0.00014 0.00009 0.00009 -0.00026 0.00011 -0.00006 0.00005 0.00012 0.00005 0.00020 0.00014 -0.00007 -0.00005 -0.00017 -0.00005 0.00002 0.00003 -0.00010 0.00005 0.00002 -0.00001 0.00017 -0.00020 0.00008 -0.00014 0.00008 -0.00001 -0.00002 -0.00005 0.00010 -0.00002 -0.00004 0.00002 -0.00005 0.00007 0.00009 -0.00003 -0.00007 -0.00002 0.00010 -0.00010 -0.00001 -0.00004 -0.00002 0.00006 -0.00008 0.00006 0.00003 -0.00001 0.00008 -0.00007 -0.00008 0.00005 0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00008 -0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00009 0.00010 -0.00012 -0.00003 -0.00006 0.00024 0.00030 0.00026 0.00032 0.00026 0.00031 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00009 0.00008 0.00008 0.00145 0.00128 -0.00133 -0.00125 -0.00128 -0.00103 -0.00098 -0.00108 -0.00165 -0.00160 -0.00169 -0.00043 -0.00034 -0.00039 0.00003 0.00012 0.00007 0.00023 0.00003 -0.00006 -0.00037 -0.00058 -0.00067 0.00214 0.00229 0.00227 0.00322 0.00337 0.00335 0.00050 0.00058 -0.00057 -0.00049 0.00055 0.00029 0.00048 0.00054 0.00028 0.00047 0.00069 0.00043 0.00062 -0.00071 -0.00065 -0.00070 -0.00080 -0.00073 -0.00079 -0.00082 -0.00076 -0.00081 0.00050 0.00052 0.00044 0.00074 0.00077 0.00068 0.00079 0.00081 0.00073 -0.00040 -0.00049 -0.00051 -0.00060 -0.00008 0.00000 0.00003 0.00011 -0.00013 0.00005 -0.00024 -0.00006 0.00008 0.00000 0.00002 -0.00006 -0.00009 -0.00012 -0.00003 -0.00007 0.00020 0.00024 0.00005 0.00009 0.00000 -0.00004 0.00003 -0.00001 3.09351 3.09846 3.56316 3.62090 2.62178 2.78480 2.40787 2.79531 2.80904 2.80863 2.78743 2.61461 1.93058 2.93095 2.11073 2.08662 2.08371 2.08765 2.91177 2.09195 2.11675 2.91220 2.08820 2.11606 2.09010 2.08600 2.08784 2.09036 2.08595 2.08860 2.85729 2.68884 2.70981 2.63914 2.65999 2.07161 2.69566 2.64888 2.06882 2.06656 2.07585 2.07576 2.07672 2.08063 2.07901 2.09127 2.13967 1.87679 1.86283 1.86474 1.86205 1.83702 2.14694 1.97430 1.98807 1.99298 2.12232 2.08331 2.07648 1.93383 1.95692 1.91384 1.91201 1.87725 1.86714 1.96635 1.89531 1.89545 1.88783 1.92660 1.89070 1.97638 1.87723 1.94472 1.89149 1.91463 1.85417 1.96511 1.88077 1.94442 1.89573 1.91681 1.85680 1.92667 1.92198 1.95411 1.89939 1.87691 1.88314 1.92840 1.92118 1.95389 1.89797 1.88134 1.87934 2.03624 2.18320 2.05817 2.13168 2.14379 2.00614 2.05775 2.07994 2.14432 2.09753 2.10190 2.08362 2.23267 1.95539 2.09473 2.05129 2.10811 2.12298 2.12008 2.04628 2.11645 1.86701 1.86740 1.82861 1.97125 1.95900 1.95965 1.92810 1.81926 1.93338 1.94749 1.91529 1.91878 -2.67465 0.41645 -0.34806 2.74305 1.62720 -1.56488 -0.92787 -3.04490 1.15474 3.04037 0.92334 -1.16020 1.06322 -1.05381 -3.13735 0.25035 -2.86049 -1.34640 2.84262 0.77968 1.58392 -0.55831 -2.62968 -2.38531 1.75564 -0.31573 -2.67735 -0.58793 1.43754 1.29428 -2.89949 -0.87402 1.27540 -2.91758 -0.88700 -2.70281 -0.61261 1.41797 -1.44937 0.64146 2.69397 1.64182 -2.55053 -0.49802 0.04271 -3.04011 -3.04868 0.15169 -3.11721 1.07082 -0.99494 -0.94913 -3.04428 1.17314 1.07437 -1.02078 -3.08655 3.10418 1.00651 -1.08860 1.02294 -1.07473 3.11335 -0.99441 -3.09208 1.09600 -3.13574 1.05094 -1.03869 1.06592 -1.03058 -3.12021 -0.95814 -3.05464 1.13892 -2.21905 0.86331 0.80649 -2.39433 3.01046 -0.11340 -0.02369 3.13564 0.17186 -3.00266 -3.08711 0.02156 3.10673 -0.05241 0.01762 -3.14152 -3.09674 0.00234 -0.00827 3.09081 3.10045 -0.01244 -0.01313 -3.12602 0.00598 3.11772 -3.09271 0.01903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.007043 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.359127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 18 19 19 20 21 21 21 22 22 22 4 5 16 21 18 22 15 8 10 11 9 15 31 9 23 24 25 26 12 27 28 13 29 30 32 33 34 35 36 37 15 17 18 17 19 38 20 20 39 40 41 42 43 44 45 46 1.637 1.6396 1.8855 1.9161 1.3874 1.4737 1.2742 1.4792 1.4864 1.4862 1.475 1.3836 1.0216 1.551 1.1169 1.1042 1.1026 1.1047 1.5408 1.107 1.1201 1.541 1.105 1.1198 1.106 1.1039 1.1048 1.1062 1.1038 1.1052 1.512 1.4229 1.434 1.3966 1.4076 1.0962 1.4265 1.4017 1.0948 1.0936 1.0985 1.0984 1.099 1.101 1.1001 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 4 5 5 16 18 8 8 10 9 9 15 6 6 6 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 6 6 6 13 13 29 10 10 10 32 32 33 11 11 11 35 35 36 15 15 17 3 3 7 1 1 17 14 14 16 2 2 14 16 16 20 18 18 19 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 16 21 16 21 21 22 10 11 11 15 31 31 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 7 14 14 17 19 19 16 38 38 14 20 20 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 122.5934 107.5287 106.7333 106.8448 106.686 105.2553 123.0088 113.1332 113.9057 114.2056 121.6078 119.3597 118.9681 110.8153 112.1171 109.658 109.5474 107.5516 106.9762 112.6525 108.5851 108.6049 108.1677 110.3955 108.332 113.2371 107.5558 111.4302 108.3717 109.6991 106.2365 112.5826 107.7721 111.4025 108.6253 109.8207 106.3871 110.3908 110.1238 111.9562 108.8278 107.5413 107.8953 110.4921 110.0718 111.9447 108.7473 107.7966 107.6789 116.6623 125.094 117.925 122.1385 122.8315 114.9398 117.9052 119.1684 122.8592 120.1802 120.4254 119.3867 127.9271 112.0326 120.0172 117.5312 120.7826 121.64 121.4728 117.239 121.2674 106.9722 106.9924 104.7723 112.9443 112.2426 112.28 110.4702 104.2308 110.769 111.5899 109.74 109.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 5 5 21 21 4 4 4 5 5 5 16 16 16 22 22 18 18 18 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 15 15 15 31 31 31 9 9 31 31 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 17 17 18 18 15 15 18 18 15 15 17 17 1 1 19 19 1 1 17 17 2 2 14 14 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 22 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 14 20 44 45 46 9 23 24 9 23 24 12 27 28 12 27 28 13 29 30 13 29 30 8 25 26 8 25 26 3 14 3 14 7 25 26 7 25 26 7 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 7 3 7 16 38 16 38 2 20 2 20 14 38 14 38 20 39 20 39 19 40 19 40 18 40 18 -153.2604 23.8437 -19.9572 157.1469 93.2172 -89.6788 -53.1658 -174.4618 66.16 174.1983 52.9023 -66.476 60.9125 -60.3835 -179.7618 14.2607 -163.9677 -77.0667 162.9421 44.7459 90.8112 -31.9327 -150.6082 -136.5738 100.6824 -17.9932 -153.3758 -33.6664 82.3876 74.155 -166.1356 -50.0816 73.0619 -167.1666 -50.8176 -154.8386 -35.0671 81.2819 -83.1654 36.6217 154.223 93.8853 -146.3275 -28.7263 2.4185 -174.2189 -174.6435 8.7191 -178.6345 61.3373 -57.0335 -54.4123 -174.4405 67.1887 61.5168 -58.5114 -176.8822 177.8972 57.706 -62.3316 58.6558 -61.5354 178.4271 -56.9284 -177.1197 62.8428 -179.6934 60.1842 -59.5378 61.0304 -59.092 -178.814 -54.9423 -175.0647 65.2133 -127.1193 49.4921 46.2379 -137.1508 172.4915 -6.497 -1.3589 179.6525 9.8545 -172.0422 -176.8647 1.2386 177.9981 -3.0029 1.0085 -179.9924 -177.4251 0.1409 -0.4719 177.0941 177.6312 -0.7269 -0.7549 -179.113 0.3428 178.6349 -177.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 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4.810436 7.042124 6.118989 8.411406 5.892451 3.087389 3.021873 5.215973 4.488505 2.514842 4.946056 3.720858 7.941205 0.000000 7.969295 5.639224 4.012350 9.090063 7.354553 2.163224 2.739967 1.116938 2.193739 2.589794 3.114137 4.099296 4.042653 4.755503 3.640719 6.757962 5.489804 5.589597 7.390885 6.864804 9.091239 4.671639 0.000000 8.160772 4.945951 2.844074 9.370016 7.786380 2.122782 2.758138 1.104238 2.158236 3.369582 2.501316 4.635427 2.756524 4.413198 3.055157 6.732371 5.424108 5.117693 7.238964 6.522465 9.003000 3.822173 1.785249 0.000000 7.045556 5.634335 2.568741 8.506754 6.464475 2.734641 2.104337 2.165171 1.102640 3.773798 3.720852 4.561110 3.627095 4.079893 2.648510 5.973203 4.584448 5.258591 6.846798 6.523465 7.553283 5.038706 3.089800 2.452952 0.000000 6.833791 6.344636 3.854870 8.226299 5.923559 2.735962 2.106155 2.195537 1.104735 3.051879 4.154498 3.927871 4.670135 4.504485 3.350004 6.039254 4.692664 5.796769 7.066177 6.941832 7.646269 5.808879 2.582607 3.083220 1.789555 0.000000 8.928444 7.845883 5.652747 10.178607 7.921523 2.104190 4.062390 2.518236 2.943150 1.107002 3.410725 2.162144 4.610510 6.462883 5.284770 8.120483 6.818055 7.568328 9.036810 8.774120 9.936268 6.985562 2.418573 3.584254 3.626484 2.418714 0.000000 10.325609 8.291459 6.336568 11.501403 9.451733 2.163538 5.156325 2.948951 4.060012 1.120144 2.717741 2.189178 4.224380 7.404343 6.173613 9.314503 8.014142 8.300042 10.057391 9.583984 11.389601 7.188075 2.723808 3.698091 4.652402 3.918164 1.781457 0.000000 11.294234 8.462375 6.054041 12.613814 10.612820 2.105354 5.827073 3.403141 4.535090 2.555258 1.105027 2.731091 2.164171 7.884125 6.432529 10.086078 8.714103 8.686034 10.742141 10.091974 12.022185 7.217662 3.935488 3.580576 4.522771 4.787323 3.627698 2.690442 0.000000 10.610859 7.113138 5.231638 11.799198 10.110109 2.162716 5.140347 2.712087 4.170735 2.961081 1.119767 3.890979 2.190645 6.914919 5.576930 9.224581 7.919345 7.508234 9.700708 8.910256 11.484157 5.773121 3.018257 2.522188 4.369614 4.705747 3.816031 2.776638 1.781334 0.000000 5.002568 4.568292 3.227626 6.210305 4.407094 4.385353 1.021626 3.104212 2.167273 4.858913 5.576515 6.068766 5.961574 2.566343 2.080203 3.971685 2.713481 3.804649 4.883849 4.793145 6.162560 4.412025 2.987826 3.502675 2.974995 2.382291 4.169745 5.372349 6.456771 5.748288 0.000000 11.186588 10.185467 7.733920 12.493612 10.053581 3.476195 6.415699 4.610121 5.111263 2.187480 4.157209 1.106029 5.373774 8.847925 7.572647 10.496082 9.175769 9.972271 11.467794 11.212632 12.056408 9.217410 4.700718 5.518840 5.448594 4.534021 2.494301 2.510213 3.650606 4.725221 6.600999 0.000000 10.343250 9.416939 6.605067 11.773082 9.281714 2.777157 5.556799 3.958873 4.129796 2.182450 3.585163 1.103864 4.394926 7.955645 6.593912 9.632178 8.271299 9.145821 10.643166 10.406197 10.981974 8.526220 4.448056 4.801691 4.156523 3.614921 2.508147 3.106692 3.260761 4.482423 5.936462 1.797178 0.000000 11.606413 9.833499 7.227734 12.973480 10.650295 2.840659 6.434296 4.278098 5.014483 2.206327 2.943048 1.104832 3.989105 8.775725 7.359533 10.696430 9.318276 9.801212 11.563758 11.140268 12.341873 8.734524 4.661535 4.919460 5.093913 4.773900 3.099848 2.571315 2.156949 3.660450 6.872498 1.783408 1.785686 0.000000 11.381171 7.643298 5.331584 12.695918 11.022172 3.470678 6.096183 4.116569 5.083020 4.640565 2.189047 5.025785 1.106163 7.575907 6.154709 9.941656 8.633713 8.116809 10.381692 9.535064 11.880583 6.369337 4.906644 3.607373 4.704069 5.762729 5.529924 4.872897 2.514563 2.501230 6.963963 6.054235 5.214833 4.509322 0.000000 10.453721 7.648659 4.769910 11.886024 9.953059 2.783230 5.294909 3.578243 4.092581 3.985627 2.181943 4.147670 1.103839 7.013322 5.514825 9.209042 7.851265 7.820577 9.854140 9.213470 10.825402 6.575485 4.587619 3.395987 3.491344 4.613587 4.728637 4.611659 2.494342 3.106275 6.183812 5.248284 3.987631 3.835023 1.796363 0.000000 9.620878 6.050371 3.550226 10.933862 9.329557 2.807559 4.444001 2.882914 3.603582 4.262601 2.206677 4.996803 1.105247 5.811308 4.387536 8.166095 6.865864 6.404375 8.621132 7.819873 10.121358 4.885965 3.809948 2.190710 3.181480 4.462592 4.865480 4.691036 3.101023 2.588760 5.369270 6.061166 5.022579 4.865841 1.786758 1.783543 0.000000 2.906032 4.705386 3.745572 4.373445 2.584129 6.375988 2.683525 5.184773 3.891431 6.972452 7.517577 7.975065 7.551669 2.192309 2.690427 2.157457 1.096247 3.451728 3.442359 3.909895 3.787238 5.213180 5.310140 5.386891 4.149122 4.047490 6.269079 7.634841 8.412604 7.817817 2.393454 8.534537 7.592729 8.786909 8.550277 7.578571 6.818432 0.000000 2.971914 4.517063 6.237671 2.700807 4.443161 9.933094 6.196114 8.517449 7.649005 10.667980 10.788642 11.900786 10.672147 3.970199 5.473270 2.181123 3.448747 3.466513 1.094770 2.184771 3.806601 5.879931 8.423175 8.320727 7.918613 8.085325 10.044132 11.082610 11.828304 10.769656 5.881262 12.479961 11.679826 12.626405 11.464061 10.944374 9.706209 4.333600 0.000000 5.028642 2.467565 5.212470 5.132821 6.189595 9.093958 5.794531 7.655426 7.168907 10.021632 9.648653 11.365269 9.423262 3.448777 4.766036 3.410107 3.906870 2.158445 2.179877 1.093580 5.815343 3.914143 7.579711 7.169152 7.407566 7.891708 9.619181 10.300892 10.743008 9.454215 5.750220 12.058352 11.289791 11.920292 10.041782 9.879699 8.384953 5.002858 2.543652 0.000000 2.471214 6.684399 6.946785 2.986687 3.766243 10.582647 6.908498 9.393383 8.109131 11.305497 11.579402 12.222995 11.291166 5.206582 6.328981 3.165937 4.140493 5.435846 3.526259 4.701038 1.098489 7.877488 9.584200 9.365787 8.073662 8.327551 10.629828 11.996408 12.517066 11.878165 6.717903 12.809979 11.711225 12.995307 12.184185 11.232665 10.411602 4.382757 3.356057 5.358651 0.000000 2.471472 6.716743 6.115701 3.764981 2.985387 9.341297 5.869390 8.291983 6.877201 10.008965 10.412770 10.785605 10.147047 4.725964 5.500149 3.161377 3.548437 5.413498 4.110548 5.137751 1.098444 7.654156 8.584871 8.393053 6.762267 6.971606 9.326397 10.797130 11.274167 10.842379 5.739875 11.360498 10.185857 11.573250 11.100262 9.965970 9.366736 3.359227 4.382327 6.030493 1.831402 0.000000 2.439858 7.926831 7.746503 3.058824 3.062176 10.797200 7.236603 9.711698 8.312907 11.322720 11.949772 12.113902 11.803946 6.034450 6.987589 3.943754 4.723106 6.581025 4.723007 6.005796 1.098951 8.981299 9.864526 9.886545 8.336671 8.289030 10.535410 12.063104 12.800105 12.335808 6.903903 12.581493 11.538157 12.976199 12.780320 11.651542 11.037900 4.570056 4.608489 6.793336 1.824358 1.824720 0.000000 7.339985 2.125817 2.214990 8.276105 7.673560 5.468687 3.819796 4.292749 4.433199 6.722076 5.555311 7.982782 5.104046 3.226232 2.769494 5.518118 4.639297 2.952366 5.403879 4.257798 8.006461 1.101025 4.589041 3.373855 4.441063 5.504167 6.766242 6.976994 6.652645 5.340063 4.480362 8.872806 8.020393 8.235260 5.568687 5.719463 4.041055 5.239434 6.390517 4.553637 7.970412 7.579481 9.060836 0.000000 7.961324 2.044351 3.925733 8.590377 8.446913 6.613625 5.017722 5.392640 5.769933 7.707525 6.611137 9.096236 6.378649 4.120913 4.117599 6.095062 5.493391 3.333600 5.641336 4.317666 8.854929 1.100148 5.355315 4.511041 6.007913 6.772531 7.733702 7.728664 7.683183 6.115494 5.416380 9.894985 9.299546 9.338230 6.695638 7.163630 5.404930 6.268084 6.475077 4.245753 8.712265 8.625211 9.901106 1.820438 0.000000 6.912028 2.133827 2.994690 7.695124 7.115630 5.289388 3.381440 3.920964 4.204507 6.250421 5.614639 7.686910 5.659060 2.982206 2.774585 5.148729 4.303387 2.754794 5.064384 4.000061 7.982838 1.106645 3.764280 3.258118 4.650969 5.124735 6.124909 6.333071 6.695518 5.224726 3.688673 8.417496 7.871289 8.078593 6.227742 6.374646 4.756787 4.907367 6.029685 4.347563 8.050691 7.706002 8.968426 1.805543 1.807057 0.000000 0.4115934 0.1013939 0.0863860 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13709 LenP2D= 41437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1392.08058895024 -1392.20044296516 -0.119854014924 -1392.09204472856 0.108398236604 -1390.18261782015 1.909426908406 -1390.18255091460 0.000066905546 -1390.05729560733 0.125255307270 -1387.06332474446 2.993970862869 -1389.05361118523 -1.990286440770 -1392.53538287093 -3.481771685695 -1392.67833128382 -0.142948412889 -1392.80387059631 -0.125539312493 -1392.82114913523 -0.017278538918 -1392.82395866413 -0.002809528905 -1392.82447147829 -0.000512814158 -1392.82456316679 -0.000091688496 -1392.82460509657 -0.000041929779 -1392.82461624287 -0.000011146297 -1392.82461846773 -0.000002224863 -1392.82461871024 -0.000000242507 -1392.82461874055 -0.000000030314 -1392.82461875223 -0.000000011678 -1392.82461875364 -0.000000001408 -1392.82461875390 -0.000000000260 -1392.82461875393 -0.000000000039 -1392.82461875391 0.000000000023 -1392.82461875 25 1.389775612735e+03 -7.292340702636e+03 2.497114734170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511617. IVT= 252138 IEndB= 252138 NGot= 2818572288 MDV= 2087687500 LenX= 2087687500 LenY= 2087610883 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86841546e-01 -2.42674160e-01 -2.44316610e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007159239 -0.052033032 0.096355277 0.002915895 -0.017863334 0.022732077 -0.039007719 -0.030150914 0.034743425 0.136614949 -0.042165984 -0.111739819 -0.114953601 0.135550969 -0.039365100 0.002008407 -0.000702030 0.001787392 0.018874653 -0.009575088 -0.001616430 0.001703445 -0.003911164 0.012178502 0.003192058 0.008080889 0.005010049 -0.012339544 0.004526406 0.016917730 -0.007525872 -0.016710416 0.007767591 -0.010209240 0.009529206 -0.002301621 -0.002735250 -0.010108692 -0.008657105 -0.031821882 0.022692089 0.000151758 0.015454863 0.027385235 -0.020992858 -0.025887323 -0.038426038 0.010021302 0.019742387 0.014211470 -0.001614331 0.016515977 -0.013113126 -0.007417093 0.011768824 -0.004916942 -0.001107628 0.011757226 -0.003831855 -0.002899469 0.016475790 0.005605049 0.039826377 -0.009257643 -0.007664236 -0.010692516 0.004753954 0.006753897 -0.013693725 -0.002405445 -0.005041237 0.000668872 -0.003614516 -0.003352821 0.002909174 -0.008032769 0.007174168 0.001927841 0.008984038 -0.001312188 0.002564890 0.003953280 0.007057134 -0.013345734 -0.003857849 0.006191673 0.003437405 0.001054186 0.007322280 -0.013653697 0.004480111 -0.000096698 -0.004064112 -0.001030587 0.006726018 0.001517920 0.000335719 -0.004781535 0.003441772 -0.005529510 -0.001788652 -0.003148169 -0.004943701 -0.003263759 -0.003680232 0.001342473 -0.000144534 0.005742043 0.005719488 -0.002819961 -0.001766231 -0.003015523 0.005904617 0.000119376 0.005996193 0.003150908 -0.003423505 0.000014776 -0.005671207 0.000153860 0.002999067 -0.003685343 0.002909463 -0.003072517 0.000611587 0.004402477 0.002476990 0.004439009 -0.002067592 -0.005999052 0.005123029 -0.005031482 -0.001603695 -0.002768982 0.004249750 0.004867729 -0.002135868 -0.009257873 0.136614949 0.026258310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1392.92559767552 -1392.92561208366 -0.000014408143 -1392.92561087864 0.000001205024 -1392.92561223838 -0.000001359746 -1392.92561225255 -0.000000014164 -1392.92561225546 -0.000000002915 -1392.92561225827 -0.000000002812 -1392.92561225834 -0.000000000063 -1392.92561225844 -0.000000000102 -1392.92561225846 -0.000000000020 -1392.92561226 10 1.387068429398e+03 -7.171569111585e+03 2.438808109026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511617. IVT= 252138 IEndB= 252138 NGot= 2818572288 MDV= 2087687500 LenX= 2087687500 LenY= 2087610883 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291011 -18.812765 -18.756133 -18.756008 -18.747264 -14.041946 -13.989500 -10.018997 -10.001182 -9.958428 -9.954089 -9.949803 -9.948744 -9.946134 -9.943421 -9.938370 -9.932339 -9.925626 -9.924467 -9.920496 -9.885721 -9.880525 -7.883103 -5.902824 -5.901054 -5.900307 -0.988987 -0.961483 -0.959143 -0.869524 -0.858943 -0.836846 -0.813619 -0.733938 -0.725805 -0.705341 -0.691882 -0.688077 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22.274155 22.486144 22.492637 22.508990 22.524100 22.532931 22.548638 22.554590 22.580520 22.621988 22.641127 22.644243 22.653655 22.684392 22.759763 31.473553 31.538261 41.421074 41.444141 41.536750 41.567611 191.632787 121.098096 29.116202 29.119575 29.119611 29.117284 22.045623 22.049635 15.956313 15.956511 15.952590 15.957903 15.953504 15.954199 15.953377 15.954656 15.958188 15.953999 15.958102 15.959353 15.959380 15.957088 15.957063 18.405881 17.468499 17.474084 17.475677 2.540965 2.574241 2.456279 2.835925 2.076261 1.763956 1.592778 1.909794 1.653413 1.715916 1.512553 1.417878 1.655190 1.552718 2.035985 1.740035 1.529989 1.380755 1.638401 1.611230 1.521895 1.431244 1.727735 1.381132 1.510616 1.256719 1.217155 1.806694 1.350427 1.251661 1.282191 1.269154 1.231234 1.074672 1.376280 1.150525 1.312124 1.980284 1.762949 1.390439 1.554027 1.563182 1.460747 1.416636 1.258688 1.278945 1.236696 1.165703 1.430996 1.268706 1.292907 1.456861 1.779341 1.292509 2.149903 2.003922 2.240635 2.318907 2.102562 2.067510 2.178591 1.704456 1.718104 2.169490 2.666968 2.076111 2.643506 2.534470 2.811520 2.023362 1.341103 1.414069 1.355354 1.571475 1.138813 1.098546 1.150668 1.117810 1.393326 1.614413 1.216461 1.318197 1.317070 1.214805 1.319975 1.277448 1.256587 1.498687 1.343640 1.337589 1.188913 1.213477 1.166561 1.352743 1.029924 1.389349 1.241877 1.209240 1.249036 1.210815 1.576522 1.319647 1.192083 1.516742 1.225658 1.503630 1.219773 1.319142 1.810908 1.529632 1.635158 1.468272 1.638007 1.354867 1.432115 1.581962 1.669367 1.531254 1.917961 1.620029 1.483192 1.724323 1.501746 1.790183 1.751666 1.595411 1.769138 1.894586 1.974644 2.019185 2.058245 2.096339 2.077781 2.303685 1.874606 2.091705 2.285431 2.274966 2.209184 1.862074 2.095526 2.255274 1.950307 2.303451 2.346206 2.340015 1.943604 1.925732 2.240345 1.978859 2.247534 2.345695 2.379443 2.701340 2.502822 3.112011 2.478371 2.395770 2.301778 2.102929 2.372589 2.314728 2.500130 2.620339 2.425231 2.398357 2.504590 2.600280 2.625099 2.608095 2.647508 2.627691 2.517158 2.640690 2.753604 2.627247 2.692776 2.874832 2.760772 2.883567 2.924562 2.856629 2.860842 2.956907 2.801784 2.815253 2.943291 2.895699 2.931779 2.910625 2.943467 2.784154 2.685790 2.695074 2.776349 2.588214 3.039552 2.675526 2.731898 2.675540 2.666599 2.658948 2.757172 2.729981 2.694848 2.584886 2.660861 2.794725 2.853617 2.828183 2.667270 2.891375 2.761135 2.947831 2.853156 3.194801 2.708590 4.706551 3.111016 3.874878 4.680624 3.529436 5.219536 5.379521 13.871206 13.817128 13.879246 29.767265 57.408524 57.401654 57.403092 57.395130 57.399944 57.409445 57.405214 57.410448 57.400265 57.382382 57.385874 57.381814 57.395588 57.395377 57.384824 80.073439 80.072130 105.858109 105.854567 105.841702 105.843609 495.393718 1.387068429398D+03 PT12843.100S 2017-04-14T04:05:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.094141 -0.237305 -0.200961 -0.581333 -0.588217 -0.038991 -0.379849 -0.322115 -0.444833 -0.316391 -0.327030 -0.743747 -0.742680 0.211645 0.101326 -0.219334 -0.381845 0.231730 -0.213849 -0.341532 -0.788814 -0.527553 0.168315 0.259512 0.264393 0.228057 0.218675 0.180575 0.231880 0.179795 0.320262 0.216688 0.238088 0.223325 0.219814 0.241870 0.219008 0.285544 0.285627 0.267856 0.262416 0.262653 0.297689 0.220942 0.248994 0.215556 0.00000 -14.04195 -13.98950 -10.01900 -10.00118 -9.95843 -9.95409 -9.94980 -9.94874 -9.94613 -9.94342 -9.93837 -9.93234 -9.92563 -9.92447 -9.92050 -9.88572 -9.88052 -7.88310 -5.90282 -5.90105 -5.90031 -0.98899 -0.96148 -0.95914 -0.86952 -0.85894 -0.83685 -0.81362 -0.73394 -0.72581 -0.70534 -0.69188 -0.68808 -0.65907 -0.64465 -0.60928 -0.59872 -0.58045 -0.56236 -0.55458 -0.54071 -0.51077 -0.50912 -0.47712 -0.46865 -0.45967 -0.43913 -0.43518 -0.43027 -0.42375 -0.42226 -0.42115 -0.41323 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0.55584 0.56451 0.58300 0.59499 0.60895 0.61747 0.62948 0.64189 0.65353 0.67080 0.70065 0.70799 0.71390 0.73977 0.75381 0.77197 0.77968 0.78709 0.79849 0.80504 0.81375 0.82191 0.83663 0.84538 0.85512 0.86947 0.87954 0.89201 0.89607 0.90382 0.91320 0.92275 0.92578 0.94646 0.96394 0.97178 0.97805 0.98986 0.99277 1.02466 1.03810 1.04610 1.05155 1.05750 1.06153 1.06744 1.08196 1.09003 1.09112 1.09422 1.09678 1.10898 1.11919 1.13616 1.16181 1.17576 1.17807 1.18825 1.19905 1.21961 1.26108 1.28675 1.32651 1.34945 1.35610 1.38317 1.42087 1.49170 1.50433 1.53700 1.72511 1.76276 5.05906 5.09644 5.11657 7.38603 22.27416 22.48614 22.49264 22.50899 22.52410 22.53293 22.54864 22.55459 22.58052 22.62199 22.64113 22.64424 22.65366 22.68439 22.75976 31.47355 31.53826 41.42107 41.44414 41.53675 41.56761 191.63279 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 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74102 1.22740 0.97744 1.00563 1.13061 0.61685 1.79705 1.79729 1.79746 0.20833 0.20904 0.20947 0.70880 0.70391 0.70250 0.34008 0.44483 0.47097 1.13230 0.85940 0.94342 0.89429 1.05402 1.12140 1.26153 0.22003 0.32771 0.44142 1.13251 0.85918 0.96989 0.87575 1.23216 1.10986 1.03543 0.39100 0.32529 0.34197 1.13287 0.85893 0.97762 1.02007 0.92219 1.21691 1.11968 0.35035 0.50680 0.44444 1.13286 0.85894 0.97685 1.01866 1.03737 0.98213 1.24115 0.41250 0.37646 0.52113 1.15936 0.83097 0.82486 0.75171 0.89198 0.91895 1.20816 0.05013 0.05987 0.40642 1.15918 0.83115 0.82500 0.71202 0.99127 1.01595 1.09932 0.18876 0.17063 0.36349 1.17435 0.81421 0.73435 0.62482 0.79952 0.93453 0.89430 0.00926 0.20214 0.16060 1.17435 0.81419 0.73776 0.62276 0.75353 0.93902 0.93455 0.03276 0.20561 0.17648 1.17437 0.81425 0.73483 0.61449 0.90811 0.82764 0.88270 0.12652 0.08483 0.15874 1.17436 0.81427 0.73453 0.61490 0.87552 0.83845 0.90617 0.15195 0.07190 0.14871 1.17426 0.81434 0.72712 0.67648 0.89570 0.90242 0.90667 0.17750 0.20052 0.19579 1.17426 0.81434 0.72685 0.68092 0.91972 0.89782 0.88776 0.21893 0.18126 0.17004 1.17429 0.81390 0.74478 0.45449 0.89568 0.89134 0.83224 -0.03792 -0.12709 0.18282 1.17450 0.81394 0.78434 0.27812 0.89055 0.82945 0.77784 0.09349 0.05651 0.14561 1.17440 0.81389 0.74002 0.61017 0.89608 0.82953 0.86252 -0.02034 -0.00799 0.22868 1.17437 0.81390 0.74994 0.57986 0.91289 0.92159 0.78222 0.03695 0.17486 0.22880 1.17449 0.81382 0.77501 0.36160 0.91444 0.79767 0.80337 -0.04425 0.05474 0.16193 1.17439 0.81404 0.75527 0.54258 0.96448 0.88144 0.76591 0.19319 -0.02979 0.17510 1.17435 0.81405 0.75185 0.55751 0.89649 0.92259 0.80358 0.04670 0.13907 0.23324 1.17432 0.81425 0.73444 0.78657 0.95020 0.96867 0.76344 0.20860 0.22114 0.11615 1.17436 0.81428 0.75048 0.69974 0.68407 0.96884 0.97927 0.06063 0.19695 0.20115 0.51352 0.29306 0.51567 0.24705 0.50789 0.23078 0.51470 0.26212 0.51826 0.27953 0.51252 0.29625 0.51808 0.27679 0.51321 0.29919 0.49408 0.18230 0.50937 0.28258 0.50887 0.26416 0.51227 0.27804 0.50948 0.28640 0.50910 0.26435 0.51119 0.26412 0.50630 0.18771 0.50693 0.20490 0.50911 0.22305 0.50188 0.23131 0.50177 0.23063 0.50128 0.20570 0.50521 0.20880 0.51337 0.25190 0.51262 0.27164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.911329 -0.255528 -0.273040 -0.549874 -0.558057 -0.102403 -0.356773 -0.348072 -0.391008 -0.326485 -0.330754 -0.670805 -0.671891 0.175468 0.155662 -0.126953 -0.375378 0.187175 -0.236611 -0.339423 -0.737772 -0.529777 0.193419 0.237282 0.261332 0.223176 0.202205 0.191238 0.205130 0.187606 0.323618 0.208053 0.226978 0.209687 0.204119 0.226554 0.224697 0.305986 0.288174 0.267840 0.266805 0.267596 0.293016 0.285992 0.234722 0.215749 0.00000 -1.43748794e+00 -8.46645725e-01 -3.83974427e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6537 -2.1520 -0.0976 4.2415 -143.9571 -152.8587 -136.2379 -18.0134 23.1330 10.3906 0.3941 -8.5075 8.1134 -18.0134 23.1330 10.3906 -198.2112 -121.2233 40.4482 -91.8259 -108.7123 90.5477 3.8575 -12.6758 -0.2373 38.3959 -13071.2386 -2919.9945 -761.4469 -765.7708 332.3812 -463.8380 -192.6575 -189.7786 -203.1426 -2744.1698 -2152.4406 -558.5460 115.8116 -3.1894 -47.8966 0 -1392.9256123 3.497E-9 1.417E-5 0.2930115,-6.3250888,6.0320773,-13.3925396,17.1988214,7.7251203 C01 [X(C15H24N2O4S1)] -1.4374879 -0.8466457 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0.000003902 -0.000001687 0.000003440 -0.000006001 0.000009617 0.000006478 0.000009001 0.000003878 -0.000012558 -0.000000880 0.000000142 0.000004327 0.000012484 0.000022000 -0.000000770 0.000004244 0.000009375 -0.000000106 -0.000005643 0.000008114 -0.000008150 0.000000919 0.000004487 0.000005841 -0.000013994 -0.000003394 0.000000618 -0.000016284 0.000001198 0.000004320 -0.000004401 0.000005073 0.000004834 0.000004641 0.000002872 0.000002369 -0.000002079 -0.000006866 0.000003513 0.000012343 -0.000013383 0.000000801 -0.000003965 -0.000002387 -0.000000831 -0.000004974 0.000002626 0.000000432 -0.000001663 0.000003630 -0.000000071 -0.000008948 -0.000027531 -0.000010988 -0.000006244 -0.000014753 -0.000002431 -0.000000882 -0.000010967 304.2364999999998 AuxInfo=1/0/N:12,13,22,21,10,11,19,20,9,8,17,16,14,18,15,7,6,3,4,5,2,1/E:(1,2)(5,6)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:46SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s7s8;s6;s6;s10;s11;;s3s7s14;s1;s14s16;s2s14;s16;s18s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s12;s13;s13;s13;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000005467 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H24N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:12,13,22,21,10,11,19,20,9,8,17,16,14,18,15,7,6,3,4,5,2,1/E:(1,2)(5,6)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:46SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s7s8;s6;s6;s10;s11;;s3s7s14;s1;s14s16;s2s14;s16;s18s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s12;s13;s13;s13;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31495.inp" -scrdir="/scratch/" chk=000005467-Freq.chk nprocshared=12 mem=21GB #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 000005467 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000052 0.075386 0.025269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.7669519061 276 636 276 88 88 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:12,13,22,21,10,11,19,20,9,8,17,16,14,18,15,7,6,3,4,5,2,1/E:(1,2)(5,6)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:46SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s7s8;s6;s6;s10;s11;;s3s7s14;s1;s14s16;s2s14;s16;s18s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s12;s13;s13;s13;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056162 0.000000 6.288524 3.306266 0.000000 1.637008 6.681180 7.556640 0.000000 1.639615 6.727590 6.325489 2.873988 0.000000 9.240054 6.995201 4.511150 10.558634 8.521594 0.000000 5.500066 4.297278 2.326708 6.796053 5.031464 3.810821 0.000000 8.001848 5.614647 3.392641 9.251910 7.414821 1.479165 2.518652 0.000000 6.774920 5.432410 2.840448 8.146903 6.112347 2.494819 1.475024 1.551021 0.000000 9.732282 8.055592 5.756237 11.006744 8.816809 1.486434 4.560033 2.474876 3.295611 0.000000 10.386971 7.358480 5.012240 11.680527 9.803112 1.486222 4.895674 2.485655 3.706728 2.495980 0.000000 10.735226 9.408408 6.828043 12.089841 9.706719 2.528032 5.736287 3.802152 4.347607 1.540842 3.178713 0.000000 10.413920 7.091477 4.535702 11.760790 9.987262 2.518475 5.095283 3.146527 4.011050 3.818007 1.541043 4.303209 0.000000 4.165544 2.535095 2.449261 5.241731 4.466401 6.031017 2.442299 4.643668 3.833090 6.921581 6.846205 8.145118 6.731998 0.000000 5.304045 3.165560 1.274191 6.552077 5.244165 4.612456 1.383593 3.295764 2.495843 5.619032 5.406176 6.791675 5.264574 1.512025 0.000000 1.885502 4.173222 4.730313 2.845024 2.834635 8.108629 4.300911 6.765068 5.707552 8.788225 9.100234 9.926948 9.045874 2.443957 3.791740 0.000000 2.823157 3.774442 3.532661 4.073670 3.070910 6.733248 2.931348 5.417405 4.318790 7.446157 7.742247 8.568427 7.706480 1.422886 2.498331 1.396555 0.000000 4.681640 1.387378 3.154284 5.403464 5.364093 6.983543 3.692478 5.561219 5.026869 7.943073 7.602582 9.247252 7.408957 1.433958 2.614482 2.797300 2.447837 0.000000 2.850200 3.651200 5.159163 3.135181 4.100056 8.856802 5.136126 7.445458 6.584879 9.627013 9.701864 10.859157 9.580701 2.876089 4.379402 1.407632 2.462727 2.467294 0.000000 4.146310 2.333368 4.490065 4.507802 5.198746 8.342644 4.868490 6.907266 6.278016 9.232582 9.013761 10.535082 8.828938 2.477455 3.896735 2.402122 2.814158 1.426509 1.401690 0.000000 1.916091 6.874455 6.757106 2.856115 2.857244 10.043591 6.419740 8.910416 7.552817 10.666569 11.131695 11.523089 10.932496 5.044088 6.039836 3.021213 3.802361 5.544857 3.789794 5.004970 0.000000 7.069009 1.473740 2.913087 7.833088 7.473104 5.934598 3.977081 4.633800 4.810436 7.042124 6.118989 8.411406 5.892451 3.087389 3.021873 5.215973 4.488504 2.514842 4.946055 3.720858 7.941205 0.000000 7.969295 5.639223 4.012350 9.090063 7.354553 2.163224 2.739967 1.116939 2.193739 2.589795 3.114137 4.099296 4.042653 4.755503 3.640718 6.757962 5.489803 5.589597 7.390884 6.864803 9.091239 4.671639 0.000000 8.160772 4.945951 2.844074 9.370017 7.786379 2.122782 2.758138 1.104237 2.158235 3.369582 2.501316 4.635427 2.756524 4.413198 3.055157 6.732371 5.424107 5.117693 7.238964 6.522465 9.002999 3.822173 1.785249 0.000000 7.045557 5.634336 2.568741 8.506755 6.464476 2.734641 2.104337 2.165171 1.102641 3.773798 3.720852 4.561110 3.627095 4.079894 2.648510 5.973203 4.584448 5.258592 6.846798 6.523465 7.553284 5.038706 3.089801 2.452952 0.000000 6.833791 6.344637 3.854870 8.226299 5.923559 2.735963 2.106156 2.195538 1.104735 3.051879 4.154497 3.927871 4.670136 4.504485 3.350004 6.039254 4.692664 5.796770 7.066176 6.941832 7.646269 5.808879 2.582608 3.083220 1.789556 0.000000 8.928444 7.845883 5.652747 10.178607 7.921523 2.104190 4.062390 2.518236 2.943151 1.107002 3.410725 2.162144 4.610510 6.462883 5.284770 8.120483 6.818054 7.568328 9.036810 8.774120 9.936268 6.985562 2.418573 3.584254 3.626484 2.418715 0.000000 10.325609 8.291459 6.336568 11.501404 9.451733 2.163538 5.156326 2.948951 4.060012 1.120144 2.717741 2.189177 4.224380 7.404344 6.173613 9.314503 8.014141 8.300042 10.057391 9.583984 11.389602 7.188075 2.723809 3.698091 4.652402 3.918164 1.781457 0.000000 11.294234 8.462376 6.054041 12.613814 10.612821 2.105354 5.827074 3.403141 4.535090 2.555258 1.105027 2.731091 2.164171 7.884125 6.432529 10.086079 8.714102 8.686035 10.742141 10.091974 12.022186 7.217662 3.935488 3.580576 4.522771 4.787323 3.627698 2.690442 0.000000 10.610859 7.113138 5.231638 11.799198 10.110109 2.162716 5.140347 2.712087 4.170735 2.961081 1.119766 3.890979 2.190645 6.914919 5.576930 9.224581 7.919344 7.508234 9.700708 8.910256 11.484157 5.773121 3.018258 2.522188 4.369614 4.705748 3.816031 2.776638 1.781334 0.000000 5.002567 4.568292 3.227626 6.210305 4.407093 4.385354 1.021626 3.104213 2.167273 4.858914 5.576514 6.068766 5.961575 2.566342 2.080203 3.971685 2.713480 3.804649 4.883849 4.793144 6.162559 4.412025 2.987827 3.502675 2.974995 2.382292 4.169746 5.372350 6.456771 5.748289 0.000000 11.186588 10.185467 7.733920 12.493613 10.053580 3.476195 6.415699 4.610121 5.111263 2.187480 4.157209 1.106030 5.373774 8.847925 7.572647 10.496082 9.175768 9.972272 11.467794 11.212632 12.056408 9.217410 4.700718 5.518840 5.448594 4.534021 2.494301 2.510212 3.650606 4.725221 6.600999 0.000000 10.343250 9.416939 6.605066 11.773082 9.281714 2.777157 5.556799 3.958872 4.129796 2.182450 3.585163 1.103865 4.394926 7.955645 6.593911 9.632178 8.271299 9.145821 10.643166 10.406196 10.981973 8.526220 4.448057 4.801690 4.156523 3.614921 2.508147 3.106692 3.260761 4.482423 5.936463 1.797178 0.000000 11.606413 9.833499 7.227734 12.973480 10.650295 2.840658 6.434296 4.278097 5.014483 2.206326 2.943048 1.104832 3.989105 8.775725 7.359533 10.696430 9.318275 9.801212 11.563758 11.140267 12.341873 8.734523 4.661535 4.919460 5.093912 4.773900 3.099847 2.571314 2.156949 3.660450 6.872497 1.783408 1.785686 0.000000 11.381171 7.643298 5.331583 12.695918 11.022172 3.470678 6.096183 4.116569 5.083020 4.640565 2.189047 5.025784 1.106162 7.575907 6.154709 9.941656 8.633713 8.116810 10.381692 9.535064 11.880584 6.369337 4.906644 3.607373 4.704069 5.762729 5.529924 4.872897 2.514563 2.501229 6.963963 6.054235 5.214833 4.509323 0.000000 10.453721 7.648659 4.769910 11.886024 9.953058 2.783230 5.294909 3.578243 4.092581 3.985627 2.181943 4.147670 1.103840 7.013322 5.514825 9.209042 7.851265 7.820577 9.854140 9.213470 10.825403 6.575485 4.587619 3.395987 3.491344 4.613587 4.728637 4.611659 2.494342 3.106275 6.183813 5.248285 3.987631 3.835024 1.796364 0.000000 9.620878 6.050370 3.550225 10.933862 9.329557 2.807559 4.444001 2.882913 3.603583 4.262601 2.206677 4.996803 1.105248 5.811308 4.387536 8.166095 6.865864 6.404375 8.621132 7.819872 10.121358 4.885965 3.809948 2.190710 3.181480 4.462592 4.865480 4.691036 3.101023 2.588760 5.369270 6.061167 5.022579 4.865842 1.786758 1.783544 0.000000 2.906033 4.705386 3.745571 4.373445 2.584129 6.375988 2.683524 5.184772 3.891430 6.972452 7.517576 7.975065 7.551669 2.192308 2.690426 2.157457 1.096247 3.451728 3.442359 3.909895 3.787239 5.213179 5.310139 5.386890 4.149122 4.047489 6.269079 7.634841 8.412603 7.817816 2.393453 8.534537 7.592728 8.786908 8.550276 7.578571 6.818432 0.000000 2.971914 4.517063 6.237672 2.700806 4.443162 9.933095 6.196114 8.517450 7.649005 10.667981 10.788642 11.900787 10.672148 3.970199 5.473271 2.181123 3.448748 3.466513 1.094771 2.184771 3.806601 5.879931 8.423175 8.320728 7.918614 8.085325 10.044133 11.082611 11.828304 10.769657 5.881262 12.479962 11.679827 12.626405 11.464061 10.944374 9.706209 4.333600 0.000000 5.028642 2.467565 5.212470 5.132822 6.189595 9.093958 5.794531 7.655426 7.168907 10.021632 9.648653 11.365269 9.423262 3.448776 4.766036 3.410107 3.906870 2.158444 2.179877 1.093580 5.815344 3.914143 7.579711 7.169152 7.407566 7.891708 9.619181 10.300892 10.743008 9.454215 5.750220 12.058352 11.289790 11.920292 10.041781 9.879698 8.384953 5.002858 2.543653 0.000000 2.471215 6.684399 6.946785 2.986687 3.766243 10.582647 6.908498 9.393383 8.109131 11.305498 11.579402 12.222995 11.291166 5.206582 6.328981 3.165937 4.140494 5.435846 3.526260 4.701039 1.098489 7.877488 9.584200 9.365787 8.073663 8.327551 10.629828 11.996408 12.517067 11.878165 6.717903 12.809979 11.711225 12.995307 12.184185 11.232665 10.411602 4.382758 3.356057 5.358651 0.000000 2.471472 6.716743 6.115701 3.764980 2.985387 9.341297 5.869390 8.291984 6.877200 10.008966 10.412770 10.785605 10.147047 4.725964 5.500149 3.161378 3.548437 5.413498 4.110549 5.137751 1.098445 7.654156 8.584871 8.393052 6.762267 6.971606 9.326398 10.797130 11.274167 10.842379 5.739874 11.360498 10.185857 11.573249 11.100263 9.965970 9.366736 3.359228 4.382326 6.030493 1.831402 0.000000 2.439859 7.926832 7.746503 3.058824 3.062177 10.797201 7.236603 9.711699 8.312907 11.322721 11.949772 12.113903 11.803947 6.034450 6.987589 3.943755 4.723107 6.581025 4.723008 6.005796 1.098951 8.981299 9.864526 9.886545 8.336672 8.289031 10.535411 12.063105 12.800106 12.335809 6.903903 12.581493 11.538157 12.976199 12.780321 11.651542 11.037900 4.570057 4.608489 6.793336 1.824357 1.824720 0.000000 7.339985 2.125816 2.214990 8.276105 7.673560 5.468687 3.819795 4.292749 4.433198 6.722076 5.555311 7.982782 5.104047 3.226232 2.769494 5.518117 4.639296 2.952366 5.403878 4.257797 8.006461 1.101025 4.589041 3.373855 4.441063 5.504167 6.766242 6.976994 6.652646 5.340064 4.480362 8.872806 8.020393 8.235260 5.568687 5.719463 4.041055 5.239433 6.390517 4.553636 7.970412 7.579481 9.060836 0.000000 7.961324 2.044351 3.925733 8.590377 8.446913 6.613625 5.017721 5.392640 5.769933 7.707526 6.611137 9.096236 6.378650 4.120913 4.117599 6.095062 5.493390 3.333600 5.641336 4.317666 8.854930 1.100148 5.355315 4.511042 6.007913 6.772531 7.733703 7.728665 7.683184 6.115494 5.416381 9.894985 9.299547 9.338230 6.695638 7.163631 5.404930 6.268083 6.475077 4.245752 8.712265 8.625211 9.901107 1.820438 0.000000 6.912028 2.133827 2.994690 7.695124 7.115629 5.289388 3.381439 3.920964 4.204507 6.250421 5.614639 7.686909 5.659060 2.982206 2.774585 5.148729 4.303386 2.754794 5.064383 4.000061 7.982838 1.106645 3.764279 3.258117 4.650969 5.124734 6.124908 6.333071 6.695518 5.224726 3.688673 8.417495 7.871289 8.078593 6.227741 6.374646 4.756786 4.907366 6.029685 4.347564 8.050691 7.706002 8.968426 1.805542 1.807057 0.000000 C15H24N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:12,13,22,21,10,11,19,20,9,8,17,16,14,18,15,7,6,3,4,5,2,1/E:(1,2)(5,6)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:46SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s7s8;s6;s6;s10;s11;;s3s7s14;s1;s14s16;s2s14;s16;s18s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s12;s13;s13;s13;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4115934 0.1013939 0.0863860 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= 17020 NPrTT= 84788 LenC2= 13709 LenP2D= 41437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1392.16040706180 -1392.24044673103 -0.080039669230 -1392.31246204781 -0.072015316786 -1390.47890461350 1.833557434312 -1392.80487978370 -2.325975170198 -1392.86607324710 -0.061193463404 -1392.91630636224 -0.050233115132 -1392.92199195866 -0.005685596428 -1392.92531124887 -0.003319290208 -1392.92549572281 -0.000184473939 -1392.92550426217 -0.000008539363 -1392.92550654110 -0.000002278922 -1392.92556869509 -0.000062153991 -1392.92556844807 0.000000247020 -1392.92556898085 -0.000000532782 -1392.92556908781 -0.000000106963 -1392.92556917191 -0.000000084102 -1392.92556918089 -0.000000008977 -1392.92556918131 -0.000000000420 -1392.92556918136 -0.000000000052 -1392.92556918131 0.000000000051 -1392.92556918 21 1.387068696935e+03 -7.171569510596e+03 2.438808292574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741512077. IVT= 252598 IEndB= 252598 NGot= 2818572288 MDV= 2087687040 LenX= 2087687040 LenY= 2087610423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273048. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.57D+02 8.18D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.46D+02 4.67D+00. 138 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.73D-01 9.38D-02. 138 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 4.43D-04 1.91D-03. 85 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.96D-08 3.16D-05. 8 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.64D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.20D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.824 12.410 232.118 2.264 -3.566 154.384 476.649 0.370 457.652 35.077 4.527 286.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3850.100S 2017-04-14T04:10:40.000+02:00 -88.29101 -18.81276 -18.75614 -18.75600 -18.74726 -14.04194 -13.98950 -10.01899 -10.00117 -9.95842 -9.95409 -9.94980 -9.94874 -9.94613 -9.94342 -9.93837 -9.93234 -9.92562 -9.92446 -9.92049 -9.88572 -9.88051 -7.88311 -5.90283 -5.90106 -5.90031 -0.98899 -0.96148 -0.95914 -0.86953 -0.85894 -0.83684 -0.81362 -0.73394 -0.72581 -0.70534 -0.69188 -0.68807 -0.65907 -0.64464 -0.60928 -0.59872 -0.58045 -0.56236 -0.55457 -0.54071 -0.51077 -0.50912 -0.47712 -0.46865 -0.45967 -0.43912 -0.43518 -0.43028 -0.42375 -0.42226 -0.42114 -0.41323 -0.41105 -0.40050 -0.39793 -0.38826 -0.38276 -0.37806 -0.37403 -0.37277 -0.36648 -0.35714 -0.34834 -0.34354 -0.33674 -0.33376 -0.31885 -0.31419 -0.30993 -0.30875 -0.29568 -0.29254 -0.28855 -0.26041 -0.24563 -0.23611 -0.23370 -0.23096 -0.23001 -0.22121 -0.21497 -0.16307 -0.08262 -0.07705 -0.06742 -0.03173 -0.01136 0.00069 0.01359 0.02787 0.04608 0.06888 0.07453 0.07684 0.08270 0.08738 0.09017 0.09730 0.10233 0.11204 0.11440 0.12585 0.12959 0.13301 0.13817 0.14020 0.14093 0.14488 0.15058 0.15464 0.15937 0.16673 0.17022 0.17135 0.17521 0.17661 0.18414 0.18897 0.19082 0.19635 0.19696 0.20080 0.20404 0.21168 0.21516 0.22070 0.22465 0.22956 0.23347 0.24163 0.24864 0.25997 0.26462 0.26967 0.27166 0.27921 0.28636 0.29476 0.29838 0.30010 0.30465 0.30891 0.31888 0.33166 0.34240 0.34555 0.34872 0.36090 0.36269 0.36491 0.37118 0.37756 0.38258 0.39136 0.39492 0.39929 0.40348 0.41406 0.42000 0.43105 0.44203 0.44749 0.45229 0.45387 0.45881 0.46975 0.47535 0.49000 0.49346 0.50474 0.51197 0.54645 0.55584 0.56452 0.58301 0.59499 0.60898 0.61747 0.62951 0.64189 0.65354 0.67081 0.70066 0.70798 0.71390 0.73977 0.75382 0.77200 0.77969 0.78708 0.79850 0.80506 0.81376 0.82192 0.83663 0.84538 0.85514 0.86946 0.87956 0.89202 0.89607 0.90383 0.91321 0.92275 0.92580 0.94646 0.96394 0.97179 0.97806 0.98986 0.99278 1.02467 1.03810 1.04610 1.05157 1.05749 1.06156 1.06744 1.08197 1.09003 1.09112 1.09422 1.09676 1.10900 1.11920 1.13617 1.16179 1.17578 1.17809 1.18826 1.19906 1.21962 1.26107 1.28675 1.32652 1.34945 1.35609 1.38316 1.42087 1.49171 1.50434 1.53700 1.72513 1.76279 5.05904 5.09645 5.11657 7.38604 22.27416 22.48615 22.49264 22.50899 22.52410 22.53293 22.54864 22.55459 22.58052 22.62199 22.64113 22.64425 22.65366 22.68439 22.75977 31.47356 31.53826 41.42107 41.44414 41.53675 41.56762 191.63279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.911417 -0.255573 -0.273089 -0.549877 -0.558079 -0.102326 -0.356746 -0.348061 -0.391159 -0.326473 -0.330789 -0.670947 -0.671730 0.175179 0.155803 -0.126776 -0.375459 0.187330 -0.236653 -0.339452 -0.737841 -0.529825 0.193453 0.237271 0.261358 0.223222 0.202212 0.191219 0.205131 0.187602 0.323609 0.208086 0.227015 0.209711 0.204082 0.226524 0.224642 0.306029 0.288183 0.267857 0.266815 0.267614 0.293029 0.285977 0.234741 0.215742 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 S O O O O N N C C C C C C C C C C C C C C C 0.911417 -0.255573 -0.273089 -0.549877 -0.558079 -0.102326 -0.033137 0.082664 0.093420 0.066959 0.061945 -0.026135 -0.016483 0.175179 0.155803 -0.126776 -0.069430 0.187330 0.051531 -0.071595 0.089617 0.206635 0.00000 1.49041948e+00 7.25889698e-01 1.89791405e-01 2.91823974e+02 1.24095414e+01 2.32118073e+02 2.26382286e+00 -3.56626005e+00 1.54383990e+02 -16.2918 -2.3193 -0.0017 -0.0016 -0.0014 3.7556 5.9708 22.3912 26.8285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9730 22.3721 26.7924 35.2300 45.8308 52.0208 65.2892 74.0354 87.0156 89.7676 99.8197 130.8057 150.7846 152.6414 164.4196 182.6157 195.9652 211.4689 212.4760 232.6369 236.0752 266.2700 270.4873 279.2380 287.6006 296.1178 314.7938 328.5870 368.7196 384.9677 388.8753 400.4865 416.7897 452.4968 478.3483 493.7134 527.4817 559.5029 568.4156 587.1734 625.4103 648.9768 710.0650 741.4402 749.1204 764.0520 778.1200 788.2662 796.3402 802.5918 842.0734 845.6405 884.0869 915.4258 927.2239 968.6161 969.2063 973.4703 986.3685 990.7067 1006.6302 1039.1967 1068.8610 1075.6773 1075.8815 1077.9274 1085.3638 1105.8804 1116.8435 1122.8458 1147.0674 1159.0564 1178.4800 1210.8228 1234.8156 1242.7336 1256.3053 1267.9032 1286.1718 1289.5497 1300.9431 1300.9729 1326.2536 1361.1552 1364.5223 1374.0642 1376.1876 1387.0325 1390.1239 1392.3462 1408.0300 1420.5977 1430.8558 1443.0021 1453.5569 1461.3280 1463.0948 1465.9002 1470.9037 1472.5861 1479.1513 1484.6624 1487.1885 1488.4752 1491.9163 1558.9415 1589.5658 1603.0428 2850.3077 2858.4654 2887.6495 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