Gaussian 09 GINC-KIMIK2073 CBGUSER 000050368 EM64L-G09RevD.01 16-May-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 298.2550999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24827.inp" -scrdir="/scratch/" chk=000050368.chk nprocshared=4 mem=3GB #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 000050368 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 9 11 10 22 45 7 9 10 10 11 17 8 9 12 13 23 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 18 19 20 41 21 42 22 43 22 44 1.7382 1.797 1.2364 1.3609 0.9726 1.4637 1.4086 1.4354 1.4174 1.4581 1.4421 1.4552 1.2923 1.5231 1.5237 1.0952 1.5283 1.5284 1.5284 1.0905 1.0952 1.0967 1.0922 1.0958 1.0958 1.0965 1.0922 1.0982 1.1015 1.097 1.0964 1.0964 1.0956 1.0972 1.1016 1.0983 1.3907 1.391 1.3949 1.0848 1.3949 1.085 1.395 1.0868 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 7 7 9 10 10 11 8 4 4 4 12 12 13 6 6 6 14 14 15 1 1 4 2 2 4 1 1 1 5 5 24 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 3 3 20 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 45 9 10 10 11 17 17 9 12 13 23 13 23 23 14 15 16 15 16 16 4 6 6 4 5 5 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21 97.1151 108.9014 116.2293 115.502 127.9141 120.1605 120.7382 118.5774 114.3718 110.3392 110.5466 110.0456 111.2406 106.7989 107.7649 108.4012 107.8599 108.4113 110.6058 110.849 110.6106 118.0956 118.372 123.527 121.1447 123.3617 115.4931 110.138 104.7517 110.352 113.0933 108.9038 109.5483 109.418 114.8508 111.0961 105.7706 107.2501 108.0705 110.9666 109.4852 114.8141 107.2924 107.929 105.9889 115.8068 108.17 115.9623 101.863 111.6782 101.142 111.0804 111.0815 111.5584 106.8815 108.025 108.0226 116.0284 108.074 115.8597 100.9878 111.8625 101.7209 119.7413 119.6957 120.563 119.7198 123.1183 117.0343 119.7199 123.281 116.924 120.0055 119.3176 120.6713 120.0028 119.7039 120.2895 120.0069 120.0042 119.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 11 9 9 9 45 45 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 17 17 10 10 10 17 17 17 10 10 11 11 9 9 9 8 8 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 5 5 19 19 5 5 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 44 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 11 11 11 22 22 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 8 8 8 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 6 5 24 25 20 21 12 13 23 12 13 23 1 6 1 6 2 5 2 5 2 4 2 4 1 24 25 1 24 25 18 19 18 19 14 15 16 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 3 21 3 21 3 20 3 20 30.329 -150.4915 -57.8 -179.7086 62.47 -0.0056 -179.9242 61.7006 -61.7736 179.305 -124.5874 111.9384 -6.983 177.9777 -1.1563 5.1759 -173.9581 -11.4185 168.3605 161.4277 -18.7933 163.9803 -15.7933 -7.6002 172.6262 56.4834 173.3039 -64.6564 -131.756 -14.9355 107.1042 -29.9954 150.0639 158.2933 -21.6474 59.998 179.7915 -60.4037 0.8095 179.9413 165.3818 -75.8775 47.152 -71.5477 47.193 170.2225 45.7934 164.5341 -72.4365 -48.9928 -167.2382 73.7164 -171.9443 69.8103 -49.2352 71.3033 -46.9422 -165.9876 9.3176 122.8356 -124.4574 -108.7422 4.7759 117.4829 128.191 -118.291 -5.584 59.4213 -59.4043 -179.9903 177.8113 58.9857 -61.6004 -58.9836 -177.8092 61.6047 124.6018 -122.91 -9.6034 5.7345 118.2227 -128.4707 -117.3296 -4.8414 108.4651 -179.9341 -4.1634 0.006 175.7767 179.9376 -3.3137 -0.0025 176.7461 -0.0125 179.1324 -176.0362 3.1087 0.0055 179.3044 -176.9461 2.3527 -179.903 0.0155 0.9639 -179.1176 179.9065 -0.012 0.6118 -179.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14393 LenP2D= 44693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00218 0.00385 0.00410 0.00457 0.00736 0.01027 0.01132 0.01274 0.01355 0.01454 0.01500 0.01830 0.01880 0.02153 0.02156 0.02158 0.02164 0.02169 0.02178 0.02184 0.02203 0.02209 0.03729 0.03873 0.04146 0.04245 0.04826 0.04896 0.05157 0.05480 0.05523 0.05605 0.05642 0.05684 0.05720 0.05735 0.05868 0.05879 0.06005 0.06396 0.06727 0.07546 0.07723 0.11395 0.11499 0.14711 0.15267 0.15798 0.15953 0.15988 0.15995 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16010 0.16020 0.16053 0.16085 0.16117 0.16302 0.16390 0.18291 0.19322 0.19600 0.20536 0.21511 0.22036 0.22875 0.23008 0.23991 0.24221 0.24863 0.24989 0.25242 0.25605 0.26091 0.27687 0.29453 0.29487 0.29964 0.30179 0.30239 0.33032 0.33449 0.33517 0.33876 0.33929 0.33985 0.34059 0.34076 0.34090 0.34126 0.34144 0.34173 0.34185 0.34207 0.34259 0.34478 0.34586 0.34734 0.34764 0.35126 0.35190 0.35338 0.35415 0.35452 0.36245 0.37673 0.39134 0.39337 0.41601 0.42313 0.42800 0.46077 0.46488 0.46539 0.47055 0.47440 0.52574 0.52828 0.56626 0.78980 0.89618 RFO step: Lambda=-5.80387700D-07. 1 2 3 0.00189074 0.00000226 0.00000000 0.00000162 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.60223 3.58379 2.38809 2.65653 1.86927 2.87819 2.70523 2.72446 2.65383 2.74851 2.72712 2.82149 2.42752 2.91247 2.91701 2.08738 2.93789 2.92950 2.93817 2.07362 2.08149 2.08937 2.07995 2.08883 2.08442 2.09034 2.08027 2.08855 2.08865 2.08501 2.08715 2.08709 2.08882 2.08603 2.08873 2.08795 2.67523 2.67955 2.66128 2.06489 2.66078 2.07069 2.67673 2.07407 2.66961 2.06657 1.63954 1.93617 2.07582 1.97280 2.18380 2.06289 2.11653 2.10224 2.25415 1.94894 1.96673 1.79561 1.97954 1.88744 1.87268 1.93243 1.84144 1.94291 1.90614 1.93757 1.90037 1.99712 2.17636 2.10970 2.11593 2.14266 2.02274 1.91716 1.85441 1.86688 1.93183 1.94995 1.93996 1.89359 1.94640 1.93957 1.89590 1.88439 1.90246 1.92173 1.90557 1.93337 1.88611 1.91560 1.90067 1.92344 1.91255 1.95186 1.88938 1.89370 1.89155 1.92595 1.92580 1.93143 1.88473 1.89787 1.89704 1.96059 1.91124 1.92501 1.88354 1.89097 1.89078 2.11012 2.09094 2.08195 2.09916 2.09191 2.09196 2.10667 2.09659 2.07964 2.09417 2.08691 2.10209 2.08744 2.11672 2.07885 2.14738 2.03904 2.09675 0.28379 -2.85364 -1.01718 -3.10738 1.10223 0.01454 -3.12139 1.01611 -1.23572 3.03643 -2.44503 1.58634 -0.42470 -2.94277 0.19483 0.56007 -2.58551 -0.35324 2.72459 2.44556 -0.75979 2.90715 -0.16961 -0.29342 2.91300 1.07303 3.11538 -0.99581 -2.01008 0.03227 2.20426 -0.73574 2.42614 2.34555 -0.77576 1.10459 -3.11840 -1.05964 0.08421 -3.05297 2.93218 -1.26359 0.86302 -1.10596 0.98145 3.10806 0.96879 3.05620 -1.10037 -0.96948 -3.03752 1.15269 3.07782 1.00978 -1.08320 0.99461 -1.07344 3.11677 0.98411 3.06145 -1.12386 -1.03621 1.04113 3.13901 -3.13179 -1.05445 1.04342 1.05054 -1.03091 -3.13122 3.12830 1.04685 -1.05346 -1.03658 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0.00001 -0.00005 -0.00003 0.00001 -0.00004 0.00006 -0.00003 -0.00006 0.00011 0.00000 -0.00007 0.00011 0.00024 -0.00027 -0.00007 0.00009 -0.00010 0.00015 -0.00004 -0.00003 -0.00003 -0.00007 0.00001 0.00007 0.00005 0.00019 -0.00022 0.00008 -0.00019 0.00006 -0.00012 0.00006 -0.00001 -0.00004 0.00005 -0.00003 -0.00009 0.00012 -0.00002 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00227 0.00086 -0.00112 -0.00097 -0.00121 -0.00011 -0.00017 -0.00151 -0.00157 -0.00135 -0.00077 -0.00084 -0.00062 -0.00172 -0.00038 -0.00250 -0.00115 0.00041 -0.00017 0.00118 0.00061 0.00034 0.00092 -0.00096 -0.00038 -0.00038 -0.00038 -0.00019 0.00091 0.00091 0.00109 -0.00013 -0.00011 -0.00145 -0.00143 0.00143 0.00136 0.00169 0.00041 -0.00108 0.00039 0.00043 0.00035 0.00029 0.00032 0.00024 0.00037 0.00041 0.00032 -0.00143 -0.00158 -0.00143 -0.00126 -0.00141 -0.00126 -0.00155 -0.00170 -0.00156 0.00166 0.00179 0.00165 0.00176 0.00189 0.00175 0.00186 0.00199 0.00186 0.00172 0.00169 0.00172 0.00109 0.00106 0.00109 0.00093 0.00090 0.00093 0.00352 0.00333 0.00324 0.00406 0.00387 0.00378 0.00403 0.00383 0.00374 -0.00017 -0.00021 -0.00019 -0.00023 0.00017 0.00018 0.00018 0.00020 0.00005 0.00008 0.00009 0.00012 -0.00004 0.00002 -0.00005 0.00001 0.00003 0.00009 0.00000 0.00006 -0.00004 -0.00010 -0.00010 -0.00016 0.00034 0.00021 -0.00012 -0.00005 0.00000 0.00031 0.00012 -0.00001 -0.00006 -0.00026 0.00003 0.00017 0.00008 -0.00007 -0.00016 0.00001 0.00008 0.00007 0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00004 -0.00001 -0.00005 -0.00006 -0.00010 -0.00003 0.00005 0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00008 -0.00009 -0.00009 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00041 0.00002 0.00021 -0.00011 0.00008 0.00024 -0.00018 -0.00013 0.00005 -0.00030 -0.00002 0.00007 0.00021 0.00027 -0.00022 -0.00053 0.00013 0.00042 0.00014 -0.00012 -0.00002 0.00009 -0.00020 0.00011 -0.00001 -0.00003 -0.00001 -0.00013 0.00020 -0.00015 -0.00009 0.00000 0.00017 0.00013 0.00000 -0.00006 -0.00006 0.00003 -0.00004 0.00007 -0.00006 -0.00004 0.00011 -0.00002 -0.00006 0.00017 0.00019 -0.00020 -0.00010 0.00004 -0.00011 0.00015 0.00000 -0.00007 -0.00003 -0.00006 0.00000 0.00000 0.00006 0.00025 -0.00018 0.00005 -0.00020 0.00005 -0.00014 0.00008 -0.00002 -0.00004 0.00006 -0.00004 -0.00011 0.00015 -0.00003 0.00007 -0.00004 -0.00002 0.00004 -0.00002 -0.00007 0.00003 0.00003 0.00186 0.00115 -0.00097 -0.00091 -0.00114 -0.00007 -0.00012 -0.00219 -0.00220 -0.00198 -0.00163 -0.00163 -0.00141 -0.00123 -0.00055 -0.00184 -0.00116 0.00034 -0.00054 0.00097 0.00009 0.00019 0.00110 -0.00131 -0.00041 -0.00038 -0.00028 -0.00012 0.00111 0.00121 0.00137 -0.00021 -0.00027 -0.00173 -0.00179 0.00182 0.00179 0.00206 0.00048 -0.00027 0.00078 0.00080 0.00070 0.00067 0.00069 0.00059 0.00071 0.00072 0.00063 -0.00151 -0.00165 -0.00151 -0.00125 -0.00139 -0.00126 -0.00157 -0.00171 -0.00157 0.00143 0.00154 0.00140 0.00149 0.00160 0.00146 0.00150 0.00161 0.00147 0.00137 0.00131 0.00135 0.00089 0.00083 0.00087 0.00081 0.00075 0.00079 0.00264 0.00245 0.00240 0.00311 0.00293 0.00288 0.00303 0.00284 0.00279 -0.00021 -0.00021 -0.00016 -0.00016 0.00019 0.00022 0.00014 0.00017 0.00006 0.00008 0.00006 0.00008 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00006 0.00000 0.00005 -0.00004 -0.00009 -0.00009 -0.00014 3.60257 3.58400 2.38797 2.65649 1.86927 2.87851 2.70535 2.72445 2.65377 2.74824 2.72715 2.82165 2.42760 2.91240 2.91685 2.08739 2.93797 2.92957 2.93818 2.07360 2.08146 2.08933 2.07998 2.08879 2.08441 2.09029 2.08022 2.08845 2.08861 2.08506 2.08716 2.08705 2.08881 2.08606 2.08872 2.08787 2.67514 2.67946 2.66126 2.06491 2.66078 2.07068 2.67669 2.07405 2.66962 2.06656 1.63914 1.93619 2.07602 1.97269 2.18388 2.06313 2.11635 2.10210 2.25420 1.94864 1.96671 1.79567 1.97975 1.88771 1.87246 1.93190 1.84157 1.94333 1.90629 1.93744 1.90035 1.99721 2.17616 2.10980 2.11591 2.14263 2.02273 1.91703 1.85461 1.86673 1.93174 1.94995 1.94013 1.89372 1.94640 1.93951 1.89585 1.88442 1.90242 1.92179 1.90551 1.93333 1.88623 1.91559 1.90061 1.92361 1.91275 1.95166 1.88928 1.89374 1.89144 1.92610 1.92581 1.93136 1.88470 1.89781 1.89705 1.96059 1.91130 1.92526 1.88336 1.89101 1.89058 2.11017 2.09081 2.08203 2.09914 2.09187 2.09203 2.10663 2.09648 2.07979 2.09414 2.08698 2.10205 2.08742 2.11676 2.07883 2.14731 2.03908 2.09679 0.28565 -2.85248 -1.01816 -3.10829 1.10109 0.01447 -3.12151 1.01391 -1.23792 3.03446 -2.44665 1.58470 -0.42611 -2.94400 0.19428 0.55823 -2.58667 -0.35290 2.72405 2.44654 -0.75970 2.90734 -0.16851 -0.29473 2.91260 1.07265 3.11510 -0.99593 -2.00897 0.03348 2.20563 -0.73595 2.42587 2.34381 -0.77755 1.10640 -3.11661 -1.05758 0.08469 -3.05324 2.93296 -1.26280 0.86372 -1.10529 0.98214 3.10866 0.96950 3.05692 -1.09975 -0.97099 -3.03917 1.15117 3.07657 1.00838 -1.08446 0.99304 -1.07515 3.11520 0.98554 3.06299 -1.12246 -1.03472 1.04273 3.14047 -3.13029 -1.05284 1.04489 1.05191 -1.02961 -3.12987 3.12919 1.04768 -1.05259 -1.03576 -3.11728 1.06564 1.18650 -3.00433 -0.92518 -0.97434 1.11801 -3.08602 -3.07344 -0.98109 1.09806 -3.11753 0.04249 0.00393 -3.11923 3.10197 -0.06547 -0.01972 3.09602 0.01209 -3.13560 3.13525 -0.01244 0.01924 3.14027 -3.09676 0.02428 3.13476 -0.01262 -0.00068 3.13512 3.13317 -0.00298 0.01169 -3.12446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000038 0.008422 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.422541e-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 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 9 11 10 22 45 7 9 10 10 11 17 8 9 12 13 23 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 18 19 20 41 21 42 22 43 22 44 1.9062 1.8965 1.2637 1.4058 0.9892 1.5231 1.4315 1.4417 1.4043 1.4544 1.4431 1.4931 1.2846 1.5412 1.5436 1.1046 1.5547 1.5502 1.5548 1.0973 1.1015 1.1056 1.1007 1.1054 1.103 1.1062 1.1008 1.1052 1.1053 1.1033 1.1045 1.1044 1.1054 1.1039 1.1053 1.1049 1.4157 1.418 1.4083 1.0927 1.408 1.0958 1.4165 1.0976 1.4127 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 22 7 7 9 10 10 11 8 4 4 4 12 12 13 6 6 6 14 14 15 1 1 4 2 2 4 1 1 1 5 5 24 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 3 3 20 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 45 9 10 10 11 17 17 9 12 13 23 13 23 23 14 15 16 15 16 16 4 6 6 4 5 5 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21 93.939 110.9343 118.9355 113.0329 125.1226 118.195 121.2685 120.4493 129.1536 111.666 112.6851 102.8807 113.4195 108.1424 107.2967 110.7203 105.5066 111.3205 109.214 111.0144 108.8832 114.4268 124.6961 120.8767 121.2338 122.7653 115.8944 109.8455 106.2499 106.9642 110.6855 111.7241 111.1514 108.4945 111.5207 111.1293 108.6272 107.9677 109.0029 110.1069 109.1813 110.7738 108.0664 109.7559 108.9004 110.2052 109.5811 111.8335 108.2533 108.501 108.3779 110.3486 110.3404 110.6629 107.9872 108.7397 108.6926 112.3334 109.5057 110.2948 107.9188 108.3443 108.3335 120.901 119.8023 119.2867 120.2732 119.8577 119.8607 120.7033 120.126 119.1544 119.9871 119.5712 120.4408 119.6014 121.279 119.1092 123.0357 116.8284 120.1351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 9 9 9 45 45 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 17 17 10 10 10 17 17 17 10 10 11 11 9 9 9 8 8 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 5 5 19 19 5 5 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 11 11 11 22 22 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 8 8 8 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 6 5 24 25 20 21 12 13 23 12 13 23 1 6 1 6 2 5 2 5 2 4 2 4 1 24 25 1 24 25 18 19 18 19 14 15 16 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 3 21 3 21 3 20 3 16.2601 -163.5013 -58.2802 -178.04 63.1531 0.8331 -178.8427 58.2186 -70.8014 173.9748 -140.0897 90.8904 -24.3334 -168.6085 11.163 32.0894 -148.1391 -20.2394 156.1076 140.1204 -43.5327 166.5674 -9.7179 -16.812 166.9027 61.4803 178.4983 -57.0559 -115.1691 1.8488 126.2946 -42.155 139.0073 134.39 -44.4476 63.2882 -178.6711 -60.7128 4.8248 -174.9222 168.0015 -72.3986 49.4472 -63.3669 56.2331 178.0789 55.5074 175.1074 -63.0468 -55.5469 -174.0371 66.0441 176.3461 57.8559 -62.0629 56.9867 -61.5035 178.5776 56.3853 175.4081 -64.3925 -59.3702 59.6526 179.852 -179.4386 -60.4158 59.7836 60.1915 -59.067 -179.4056 179.2384 59.9799 -60.3588 -59.3914 -178.6499 61.0115 67.8304 -172.2758 -53.1465 -56.0039 63.8899 -176.9807 -176.2687 -56.375 62.7544 -178.609 2.4469 0.2346 -178.7095 177.7187 -3.7639 -1.1378 177.3796 0.689 -179.6614 179.6331 -0.7174 1.1029 179.9222 -177.4288 1.3906 179.6076 -0.7269 -0.0389 179.6266 179.5201 -0.1656 0.675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 298.2550999999998 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349449 0.000000 7.775502 6.230131 0.000000 2.704045 2.329192 7.808495 0.000000 2.675674 2.337760 5.584892 2.412637 0.000000 2.612694 4.687418 9.762027 2.380149 4.232127 0.000000 4.044745 2.728016 8.812978 1.463694 3.721839 2.779417 0.000000 2.726464 5.930546 10.428522 3.658149 5.038684 1.455178 4.231859 0.000000 1.738211 3.637438 8.474322 1.408638 2.941796 1.292277 2.439089 2.310740 0.000000 3.137290 1.236422 6.426348 1.435449 1.417370 3.727758 2.451959 4.860628 2.555340 0.000000 1.796997 3.628561 6.411021 2.790162 1.458052 3.825127 4.208683 4.290528 2.650352 2.492283 0.000000 4.590763 3.939488 9.854901 2.451942 4.622053 2.878838 1.523111 4.215676 2.960897 3.554824 4.759931 0.000000 4.566384 3.633405 9.625762 2.455526 4.686916 2.902586 1.523717 4.230044 2.965951 3.455659 5.176109 2.514589 0.000000 2.648322 6.308048 10.257172 4.116943 4.997826 2.420218 4.908524 1.528338 2.808350 5.132614 3.897119 4.673143 5.310318 0.000000 4.254100 7.091773 11.919074 4.791946 6.472209 2.411992 4.981266 1.528385 3.600606 6.123661 5.774748 4.686954 4.717018 2.513154 0.000000 2.636515 6.132096 10.078776 4.119481 5.085414 2.420403 4.894257 1.528375 2.812302 5.078069 4.427740 5.285083 4.651773 2.516833 2.513257 0.000000 3.866458 2.845852 4.142839 3.753104 1.442053 5.649658 4.934841 6.398579 4.357582 2.485523 2.493383 5.911573 5.851653 6.302658 7.860217 6.280261 0.000000 4.833988 2.754651 3.658583 4.299196 2.450179 6.359146 5.253453 7.221951 5.104185 2.924589 3.738471 6.442384 5.972392 7.355349 8.628758 6.978317 1.390713 0.000000 4.453484 4.122151 3.658412 4.842760 2.449862 6.530711 6.083734 7.103019 5.259608 3.694566 2.867823 6.873356 7.100396 6.730319 8.601563 7.001623 1.391003 2.415840 0.000000 6.064498 4.002737 2.386800 5.688629 3.727664 7.737389 6.606204 8.548470 6.475207 4.297574 4.879696 7.780150 7.309410 8.616174 9.978646 8.228293 2.408983 1.394881 2.789576 0.000000 5.765816 5.042452 2.386633 6.109835 3.727499 7.879025 7.283907 8.448259 6.598445 4.854492 4.249692 8.140610 8.256767 8.089171 9.955161 8.248110 2.409224 2.789715 1.394869 2.415907 0.000000 6.459019 4.994212 1.360894 6.464193 4.223998 8.407732 7.508132 9.093271 7.118561 5.096759 5.084753 8.539035 8.347590 8.939119 10.578359 8.796324 2.781945 2.416157 2.415980 1.394979 1.394825 0.000000 4.811228 2.241336 8.454047 2.107300 3.863592 3.859849 1.095173 5.306194 3.363738 2.475542 4.639662 2.117419 2.130591 5.908039 6.073877 5.902647 4.852715 4.975191 6.037889 6.243448 7.119306 7.207506 0.000000 2.327301 4.463709 6.025890 3.853033 2.135972 4.711294 5.287061 4.936101 3.601228 3.420372 1.090493 5.838736 6.196926 4.371918 6.443309 4.880571 2.605518 3.912539 2.500099 4.830867 3.778894 4.777516 5.691133 0.000000 2.407789 3.880388 6.944157 2.919532 2.088047 3.879519 4.159070 4.402051 2.849463 2.804254 1.095155 4.380216 5.333774 3.786502 5.779189 4.882992 3.116450 4.396758 3.326733 5.512587 4.703647 5.637925 4.571576 1.785424 0.000000 5.670976 4.461772 10.515878 3.382874 5.516913 3.842134 2.152538 5.157013 4.014113 4.338149 5.784262 1.096741 2.847691 5.679388 5.422610 6.232242 6.719541 7.121267 7.715700 8.416490 8.925073 9.236408 2.348524 6.866878 5.378690 0.000000 4.502541 4.784733 10.574612 2.899391 5.136296 2.344621 2.216086 3.504491 2.884908 4.213686 5.018682 1.092212 2.740102 4.039189 3.732383 4.727034 6.516631 7.137915 7.431512 8.508472 8.756241 9.233482 3.060738 6.056297 4.653931 1.745537 0.000000 4.540433 3.949150 9.491606 2.628151 4.359153 3.306728 2.173040 4.521065 3.155360 3.492287 4.381104 1.095795 3.467357 4.619932 5.140456 5.657849 5.601856 6.286977 6.398212 7.575457 7.668018 8.186889 2.547248 5.420534 3.787437 1.765327 1.770926 0.000000 4.521060 3.401306 9.078373 2.643428 4.483728 3.366153 2.171957 4.571516 3.184708 3.319685 5.139913 3.468167 1.095799 5.702475 5.213499 4.639200 5.496926 5.433538 6.814821 6.722233 7.880839 7.841115 2.552048 6.078386 5.507638 3.858630 3.742206 4.304830 0.000000 5.648259 4.187186 10.302390 3.389093 5.586784 3.848175 2.153760 5.154884 4.013792 4.261884 6.166000 2.833869 1.096515 6.246964 5.429660 5.644830 6.676822 6.678967 7.949903 7.964084 9.056466 9.062811 2.372485 7.206004 6.249254 2.731193 3.132057 3.854440 1.765629 0.000000 4.450559 4.523314 10.338827 2.885872 5.172587 2.356560 2.216163 3.503337 2.867628 4.112718 5.391896 2.753325 1.092175 4.745229 3.761642 3.979839 6.439769 6.694901 7.619222 8.058420 8.841357 9.034096 3.072736 6.377326 5.542654 3.176198 2.526105 3.742719 1.769312 1.747840 0.000000 2.649830 5.801294 9.817216 3.701783 4.522574 2.503952 4.489245 2.236755 2.627281 4.647153 3.413822 4.104301 5.187533 1.098159 3.225894 3.356774 5.838320 6.959809 6.214681 8.215978 7.595106 8.492809 5.400662 3.987719 3.032251 5.120575 3.613098 3.834112 5.671816 6.086874 4.794649 0.000000 3.746601 7.285662 11.292734 5.051191 6.046787 3.162841 5.669650 2.144566 3.787213 6.136977 4.915246 5.196412 6.022726 1.101535 2.442265 3.223117 7.353921 8.431145 7.725071 9.690283 9.082632 9.980450 6.686191 5.348009 4.679071 6.110442 4.415647 5.132007 6.521408 6.871357 5.351509 1.707829 0.000000 2.575041 6.703186 9.993313 4.675260 5.076149 3.242114 5.671145 2.237706 3.358563 5.480999 3.832260 5.605467 6.071765 1.097043 3.287320 2.593119 6.239423 7.341541 6.511386 8.514835 7.810417 8.721082 6.627824 4.036453 3.880261 6.649294 5.060010 5.495062 6.312529 7.070941 5.551247 1.816451 1.698211 0.000000 4.745713 7.133068 12.195941 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6.614198 0.989176 8.247162 6.136448 9.950984 9.248036 10.930888 8.816437 6.875426 7.066677 10.560308 9.638143 11.532748 12.142116 10.499123 4.708594 3.942263 4.420117 2.545140 3.242873 1.987050 8.842332 6.689340 7.891143 11.219137 11.145491 10.466130 8.827804 10.404978 10.171515 11.993153 12.384908 10.863788 11.929708 12.577693 12.960282 9.768346 11.432467 10.185484 4.664457 5.371908 2.391401 3.568413 0.000000 0.5241111 0.1312444 0.1186277 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= 260 260 260 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14243 LenP2D= 43825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.61D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1334.29423736119 -1333.97858232479 0.315655036402 -1334.62993914841 -0.651356823622 -1334.78954235368 -0.159603205276 -1334.87633962037 -0.086797266682 -1334.88385025331 -0.007510632945 -1334.88458356407 -0.000733310757 -1334.88466043673 -0.000076872659 -1334.88467198361 -0.000011546883 -1334.88478270921 -0.000110725601 -1334.88478535600 -0.000002646789 -1334.88478356248 0.000001793519 -1334.88478893361 -0.000005371133 -1334.88478907020 -0.000000136583 -1334.88478907417 -0.000000003969 -1334.88478907449 -0.000000000327 -1334.88478907457 -0.000000000080 -1334.88478907462 -0.000000000043 -1334.88478907 18 1.331000714259e+03 -7.256226630687e+03 2.526942377662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56093459e-01 7.77048014e-01 -4.55724864e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039580228 0.041035619 -0.024148416 -0.014163077 -0.031257362 -0.003004261 -0.029594441 0.014215880 0.007453992 -0.013077031 0.006296207 0.004366296 -0.009175347 -0.004510829 -0.001744455 -0.000790546 -0.028306131 0.000595709 0.023011946 -0.009312013 0.000898762 0.003740265 0.004432088 -0.000686262 0.004602791 -0.028835009 0.005389360 0.016726728 0.040318006 0.002944840 -0.013436427 -0.012297629 0.012084645 0.008718924 -0.009480338 0.014703742 0.004113226 -0.013208285 -0.013126380 0.033288926 0.031932674 0.033028844 0.005935408 -0.003241615 0.000313247 0.028756894 0.019324918 -0.038486069 0.032341036 -0.006360970 0.003409757 -0.010829163 -0.008361019 -0.019717014 -0.010378991 0.006878358 0.008914821 0.008466234 -0.004827267 -0.003201543 -0.005932646 0.009797325 0.006470050 0.012853437 -0.001990951 0.001529458 -0.010164481 0.004449983 -0.001727412 -0.006738266 -0.000104505 -0.000680704 0.003745968 0.002583271 0.007328447 -0.000782436 -0.007692545 0.001494008 0.000585379 0.005800727 -0.004884725 -0.003654893 0.001503811 0.005792963 -0.004550728 -0.000385542 -0.005016667 -0.000345353 -0.007712993 0.000271304 0.001291638 0.006816113 0.003977816 -0.005799213 -0.001394569 -0.002518363 0.010748250 -0.000799655 0.002134012 -0.006545870 -0.002252667 -0.000520110 -0.000307026 -0.003431854 -0.005054748 0.000347672 -0.001997838 0.005624646 0.001443620 0.006121798 -0.000715508 -0.007928243 -0.001058761 0.003540321 0.007860335 -0.000565375 -0.003856914 -0.006751093 -0.001228150 0.003664210 0.005648811 -0.002675906 0.002735705 0.004749343 0.002107056 0.003187902 -0.003830182 -0.004546245 -0.004995027 -0.004605573 0.002621938 0.001373030 -0.010015577 -0.008399748 -0.009143305 0.041035619 0.012713307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.95979919686 -1334.95982728223 -0.000028085371 -1334.95982673977 0.000000542469 -1334.95982739303 -0.000000653264 -1334.95982744121 -0.000000048183 -1334.95982744716 -0.000000005947 -1334.95982744747 -0.000000000314 -1334.95982744750 -0.000000000031 -1334.95982744755 -0.000000000050 -1334.95982745 9 1.329218038267e+03 -7.134995454347e+03 2.467525959059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -88.094227 -18.798295 -18.741942 -14.055258 -14.047355 -13.985281 -10.035338 -10.000924 -9.977792 -9.974720 -9.955109 -9.948182 -9.937551 -9.919847 -9.917724 -9.916653 -9.913048 -9.883408 -9.881979 -9.879007 -9.877976 -9.868340 -7.695658 -5.718381 -5.714391 -5.705223 -0.975837 -0.974341 -0.892439 -0.878644 -0.823052 -0.783030 -0.729336 -0.715032 -0.701443 -0.690449 -0.676749 -0.625616 -0.618622 -0.612879 -0.609858 -0.599260 -0.574836 -0.565578 -0.533766 -0.513347 -0.502951 -0.493501 -0.479542 -0.446775 -0.438303 -0.429521 -0.423093 -0.410621 -0.395989 -0.393637 -0.391542 -0.388035 -0.378348 -0.376302 -0.366733 -0.366038 -0.360673 -0.357945 -0.351245 -0.342862 -0.336644 -0.333274 -0.329065 -0.326371 -0.321984 -0.316796 -0.311585 -0.307089 -0.303049 -0.297788 -0.291091 -0.286096 -0.281386 -0.239660 -0.238706 -0.230418 -0.215086 -0.204772 -0.198283 -0.186371 -0.052758 -0.047786 -0.036896 -0.019178 -0.002338 0.015194 0.027533 0.075669 0.082042 0.086810 0.089664 0.094543 0.102798 0.110814 0.117107 0.119175 0.122715 0.124533 0.126185 0.131794 0.137121 0.144619 0.146500 0.148172 0.154215 0.156921 0.159434 0.162409 0.166558 0.172779 0.173564 0.176623 0.180140 0.188341 0.195131 0.197141 0.204193 0.205613 0.212265 0.223851 0.229141 0.229337 0.241683 0.243896 0.247450 0.261691 0.268310 0.273812 0.275916 0.281676 0.285029 0.287738 0.289607 0.300961 0.304261 0.306963 0.314541 0.319637 0.331379 0.335409 0.340772 0.342957 0.351988 0.355029 0.356718 0.366290 0.368515 0.374902 0.377581 0.380813 0.384698 0.387505 0.392242 0.399404 0.405698 0.408362 0.416967 0.421815 0.433001 0.442213 0.449468 0.455826 0.460959 0.468872 0.475244 0.481840 0.493010 0.503275 0.505155 0.510467 0.525164 0.536035 0.556757 0.558520 0.575526 0.606701 0.620956 0.628110 0.641153 0.647289 0.656744 0.658727 0.692341 0.696194 0.701700 0.716229 0.727870 0.735701 0.753137 0.768568 0.802905 0.812770 0.824484 0.841045 0.850017 0.860921 0.877951 0.894354 0.907854 0.923270 0.933257 0.945616 0.951769 0.957963 0.963841 0.972102 0.973626 1.009062 1.010535 1.022433 1.036433 1.043881 1.060867 1.074491 1.084824 1.090097 1.115526 1.117047 1.125340 1.134577 1.142231 1.152470 1.156944 1.182607 1.188093 1.192960 1.209030 1.224607 1.228187 1.246883 1.263765 1.276648 1.287917 1.310828 1.337854 1.377879 1.453604 1.492146 1.529853 1.557824 1.711087 1.733309 5.151884 5.163416 5.304671 7.464163 22.280075 22.403604 22.444511 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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 0.74110 1.22726 0.97894 1.00666 1.08494 0.84342 1.79489 1.79537 1.80397 0.21143 0.21164 0.21031 0.65333 0.65544 0.76655 0.49733 0.57396 0.76493 1.13251 0.85917 0.97224 0.86418 1.26780 1.06069 1.05366 0.39207 0.26283 0.37628 1.13231 0.85944 0.94867 0.89898 1.06304 1.29103 1.10000 0.33044 0.50665 0.30141 1.15926 0.83097 0.81715 0.76592 0.94069 0.95493 1.15843 0.08735 0.08013 0.42461 1.15913 0.83105 0.81366 0.72509 0.96616 0.99524 1.13626 0.14731 0.09688 0.35480 1.15959 0.83044 0.86382 0.75422 0.95105 1.09509 0.91699 -0.03155 0.20680 0.27640 1.17443 0.81411 0.74029 0.54285 0.90064 0.76359 0.89681 0.03454 0.07463 0.04190 1.17447 0.81407 0.73933 0.48027 0.83231 0.81304 0.87624 0.02438 0.04240 0.01609 1.17454 0.81423 0.76581 0.49931 0.88031 0.81566 0.81239 0.08680 0.13201 0.17977 1.17446 0.81429 0.78631 0.17239 0.84252 0.85360 0.79743 0.11659 0.06286 0.15555 1.17434 0.81416 0.72137 0.84187 0.88749 0.85134 0.88586 0.19574 0.14983 0.18293 1.17423 0.81429 0.72387 0.70431 0.90077 0.92577 0.88672 0.18666 0.21610 0.17818 1.17423 0.81432 0.72430 0.69769 0.93063 0.91328 0.87243 0.23237 0.19541 0.14917 1.17425 0.81428 0.72490 0.69822 0.92622 0.90191 0.87805 0.22247 0.20058 0.15443 1.17428 0.81421 0.72803 0.68962 0.87208 0.90732 0.91976 0.15373 0.20195 0.23082 1.17426 0.81427 0.72549 0.70373 0.92073 0.90240 0.88231 0.20074 0.20395 0.17005 1.17435 0.81411 0.75894 0.31844 0.80254 0.86216 0.91546 -0.14927 0.16584 -0.17759 1.17438 0.81404 0.75591 0.53187 0.92852 0.78988 0.89567 0.08730 0.20701 0.11872 1.17437 0.81408 0.75086 0.54143 0.90808 0.79916 0.91321 0.05894 0.24432 0.16616 1.17432 0.81415 0.74462 0.54216 0.90639 0.81987 0.90879 0.07357 0.24930 0.14424 1.17434 0.81413 0.74923 0.54067 0.92650 0.80778 0.89594 0.09676 0.23205 0.10512 1.17447 0.81406 0.77600 0.31947 0.76514 0.82795 0.93286 -0.00007 0.15850 -0.05562 0.51428 0.25394 0.50958 0.21232 0.50825 0.19202 0.50964 0.27695 0.50828 0.24129 0.51034 0.27842 0.50944 0.24433 0.50982 0.28761 0.50726 0.23820 0.50990 0.27162 0.50980 0.27927 0.50941 0.25391 0.51047 0.26874 0.51082 0.27181 0.51110 0.29083 0.51159 0.25466 0.50983 0.27827 0.50941 0.26499 0.51268 0.22720 0.51536 0.24625 0.51278 0.26416 0.51096 0.23570 0.48445 0.15977 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 S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.178531 -0.241435 -0.431973 -0.219442 -0.225602 -0.022842 0.016196 0.187405 -0.160827 0.224000 -0.704940 -0.710898 -0.703830 -0.695304 -0.691809 -0.697928 0.515027 -0.303313 -0.370600 -0.377422 -0.342519 0.287247 0.231778 0.278101 0.299727 0.213411 0.250421 0.211244 0.246234 0.202567 0.254538 0.218476 0.210926 0.236681 0.220784 0.217377 0.198079 0.233746 0.211896 0.225597 0.260124 0.238387 0.223062 0.253345 0.355780 0.00000 1.53814913e-01 6.71738721e-01 3.56869179e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3910 1.7074 0.0907 1.7539 -132.9772 -145.9550 -127.1606 0.2947 8.8217 2.4624 2.3871 -10.5908 8.2037 0.2947 8.8217 2.4624 -52.3937 -51.7424 -20.1096 6.1840 -22.4232 -78.2690 -73.9997 -19.1839 4.8211 -26.7586 -9510.9676 -2035.9935 -916.5998 131.0955 384.8564 -174.6490 40.9437 -0.8935 87.1068 -1929.6096 -1450.2761 -498.1784 69.5105 -46.3254 -49.8946 0 -1334.9598274 4.75E-9 5.853E-5 1.7747364,-7.8739765,6.0992401,0.2190694,6.5587178,1.8307712 C01 [X(C16H23N3O2S1)] 0.1538149 0.6717387 0.0356869 @ -0.000026076 0.000052722 -0.000023022 0.000151317 0.000209813 0.000142629 0.000064851 -0.000012811 0.000001683 0.000048262 -0.000128305 0.000122753 0.000156148 0.000016372 0.000198498 -0.000010629 0.000036623 0.000059802 -0.000037519 -0.000032419 -0.000069469 0.000040728 0.000009256 -0.000055975 0.000041952 0.000062971 -0.000012213 -0.000284481 -0.000181345 -0.000251025 -0.000023883 0.000002064 -0.000053397 -0.000004857 -0.000014279 0.000036112 -0.000024724 -0.000073337 0.000051252 0.000033711 -0.000037482 0.000038172 0.000007118 -0.000043148 -0.000001263 0.000056456 -0.000027331 -0.000018567 -0.000036041 0.000007756 -0.000094841 -0.000029063 0.000026711 0.000052737 0.000034777 -0.000012097 -0.000010680 -0.000009217 0.000012214 0.000027960 0.000010313 -0.000007233 0.000011338 -0.000044522 -0.000003021 -0.000024219 -0.000011165 -0.000029398 -0.000026844 -0.000008241 -0.000032355 -0.000002048 0.000006562 -0.000012428 -0.000028715 0.000016007 0.000047413 -0.000012845 0.000007413 0.000013430 -0.000010686 0.000000067 -0.000005747 -0.000030081 0.000012258 0.000005445 -0.000015657 -0.000013401 0.000036915 0.000018435 -0.000047095 -0.000019764 -0.000000230 -0.000009679 0.000051271 -0.000025361 -0.000032380 -0.000016432 0.000016811 -0.000017805 0.000011933 0.000006360 0.000016735 0.000005436 0.000000329 0.000003466 0.000012577 -0.000021384 -0.000007354 0.000002412 -0.000000871 -0.000008706 0.000016764 0.000011377 -0.000033148 -0.000024131 -0.000022697 -0.000006132 0.000051815 0.000009033 0.000009506 0.000004599 -0.000000448 0.000007284 0.000003617 -0.000004407 -0.000004264 0.000004691 0.000011809 0.000009695 0.000005456 -0.000004805 -0.000004241 0.000002790 0.000004659 298.2550999999998 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000050368 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H23N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12314.inp" -scrdir="/scratch/" chk=000050368-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050368 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000295 0.000080 0.042972 0.011365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.810949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.2915954042 274 632 274 86 86 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 45 45 45 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 0 298.2550999999998 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416879 0.000000 7.671498 6.397521 0.000000 2.817786 2.359032 7.914756 0.000000 2.754048 2.343101 5.676759 2.412293 0.000000 2.841052 4.532699 9.674892 2.363676 4.285452 0.000000 4.250530 2.746263 8.965954 1.523075 3.718365 2.846844 0.000000 3.339516 5.960113 10.658393 3.802281 5.441867 1.493067 4.304133 0.000000 1.906221 3.606995 8.485768 1.431546 3.018060 1.284590 2.545368 2.510269 0.000000 3.198920 1.263725 6.547831 1.441723 1.404345 3.652734 2.473180 5.021976 2.550043 0.000000 1.896461 3.622908 6.502642 2.729949 1.454448 4.023341 4.149191 4.924522 2.779732 2.453101 0.000000 4.750633 4.161930 10.194803 2.535426 4.720349 3.042455 1.541214 4.242480 3.079854 3.712491 4.749406 0.000000 5.018798 3.262283 9.507734 2.552637 4.665451 3.098343 1.543617 4.412548 3.213447 3.323126 5.263490 2.578614 0.000000 3.489534 6.740666 11.142425 4.432173 5.836574 2.507739 5.012331 1.554665 3.154525 5.655572 4.965353 4.590966 5.491796 0.000000 4.842933 6.783789 11.929629 4.724193 6.688551 2.422820 4.765830 1.550225 3.686441 6.031181 6.320641 4.516748 4.510947 2.531103 0.000000 3.353497 6.346661 10.302600 4.497576 5.646142 2.516898 5.271018 1.554814 3.148395 5.424097 5.181191 5.542049 5.207198 2.562825 2.526024 0.000000 3.824157 2.862110 4.234479 3.750376 1.443132 5.597717 4.944708 6.698684 4.355443 2.481670 2.515045 6.065065 5.728607 7.140581 7.960618 6.685054 0.000000 4.565275 2.990227 3.752966 4.340908 2.486992 6.053258 5.409235 7.141692 4.932888 3.026418 3.691964 6.735370 5.840369 7.829440 8.299518 6.931227 1.415668 0.000000 4.622678 4.042098 3.696775 4.858558 2.475335 6.706613 6.032577 7.739845 5.428114 3.668831 3.034183 6.984776 6.981993 7.964060 9.078638 7.748351 1.417957 2.445125 0.000000 5.797622 4.213469 2.480658 5.742300 3.773867 7.437299 6.767185 8.475750 6.321769 4.398108 4.866555 8.103577 7.149145 9.148231 9.646768 8.151140 2.448980 1.408288 2.819335 0.000000 5.837994 5.026212 2.400940 6.147360 3.769570 7.978256 7.282237 8.983009 6.715631 4.869373 4.386079 8.317798 8.116249 9.259353 10.323661 8.851945 2.456003 2.829607 1.408025 2.451792 0.000000 6.340821 5.093760 1.405778 6.516497 4.272688 8.295689 7.597341 9.309477 7.095539 5.161091 5.145407 8.810324 8.187481 9.791997 10.578340 9.031170 2.829956 2.446151 2.437898 1.416464 1.412697 0.000000 4.860006 2.285434 8.548228 2.071223 3.665741 3.898030 1.104594 5.371839 3.387242 2.400229 4.333552 2.157698 2.148670 6.010204 5.869773 6.277049 4.718928 5.185161 5.714647 6.458602 6.900672 7.220154 0.000000 2.442398 4.440342 6.043132 3.816143 2.108801 4.970256 5.239373 5.705255 3.765708 3.376987 1.097314 5.816362 6.332315 5.614599 7.173285 5.782051 2.582839 3.805885 2.650366 4.748303 3.877570 4.774710 5.367685 0.000000 2.455360 3.891423 7.274847 2.724970 2.124764 4.047695 3.910087 4.983062 2.904077 2.753263 1.101477 4.199353 5.236827 4.812933 6.295342 5.539892 3.290604 4.549760 3.638227 5.728735 5.034391 5.927797 4.056078 1.813727 0.000000 5.843702 4.684049 10.879037 3.468412 5.592005 4.003900 2.163072 5.144414 4.137705 4.486326 5.747254 1.105647 2.837530 5.522413 5.166397 6.473091 6.861787 7.468605 7.767006 8.799203 9.061338 9.521055 2.440058 6.808933 5.162691 0.000000 4.639323 4.870574 10.797976 2.908945 5.208214 2.472304 2.198039 3.416792 2.932925 4.279928 5.050984 1.100664 2.826388 3.758847 3.519846 4.834589 6.606271 7.243446 7.574224 8.642808 8.925694 9.398521 3.087266 6.100165 4.563740 1.792016 0.000000 4.609694 4.363607 10.005286 2.725590 4.516847 3.492604 2.196670 4.615347 3.268044 3.764295 4.342237 1.105359 3.536581 4.634748 5.116931 5.916879 5.872196 6.745875 6.601855 8.084559 7.969780 8.625873 2.529560 5.337592 3.586318 1.788375 1.795991 0.000000 5.128344 2.746761 8.781274 2.775218 4.432815 3.645164 2.184050 4.958245 3.537285 3.088956 5.279664 3.524901 1.103026 6.142065 5.184919 5.469432 5.275407 5.149560 6.597925 6.382163 7.607830 7.513522 2.462278 6.283500 5.444809 3.812311 3.851726 4.362799 0.000000 6.064153 3.952983 10.291195 3.494125 5.584102 4.003768 2.174481 5.231116 4.225178 4.205376 6.209210 2.804973 1.106161 6.251829 5.082777 6.134762 6.611400 6.711169 7.818421 7.971584 8.932950 8.999136 2.479864 7.287967 6.072000 2.614245 3.128374 3.826024 1.788023 0.000000 4.841251 4.053604 10.053912 2.866585 5.083242 2.490969 2.190884 3.589647 3.007765 3.872538 5.477001 2.860223 1.100834 4.809056 3.506057 4.373805 6.212735 6.315258 7.496731 7.649163 8.655859 8.721361 3.075842 6.530277 5.498423 3.251043 2.667229 3.857538 1.802601 1.795637 0.000000 4.040434 6.796879 11.564411 4.437927 6.055642 2.738013 4.760028 2.196676 3.397411 5.759181 5.201719 4.020416 5.365357 1.105214 2.767170 3.523179 7.439630 8.222067 8.222695 9.578063 9.575670 10.186951 5.722730 5.931129 4.822207 4.860783 3.151009 3.987700 6.163711 5.985005 4.768645 0.000000 4.352869 7.793431 12.008491 5.508008 6.848812 3.457253 6.059377 2.188687 4.191584 6.712837 5.932144 5.594635 6.420006 1.105264 2.759968 2.803948 8.105837 8.754092 8.907693 10.040235 10.168842 10.684363 7.080310 6.487195 5.820946 6.465803 4.686474 5.663171 7.066132 7.145082 5.639503 1.791182 0.000000 2.775032 6.522751 10.417930 4.293026 5.267328 2.824746 5.150996 2.215904 3.012920 5.340665 4.217599 4.859621 5.832904 1.103338 3.509557 2.832432 6.508627 7.297295 7.204354 8.564737 8.479891 9.091284 6.047578 4.728930 4.106017 5.881793 4.221674 4.710331 6.377863 6.683760 5.291401 1.792414 1.791070 0.000000 5.193689 6.568971 11.802575 4.772247 6.769292 2.665718 4.700316 2.194041 3.893257 5.979776 6.627003 4.714713 4.099461 3.500047 1.104473 2.761623 7.958261 8.117654 9.179526 9.435411 10.363313 10.477435 5.775676 7.515900 6.710125 5.271671 3.828250 5.484925 4.651460 4.637498 3.011495 3.781049 3.779018 4.371721 0.000000 5.257768 6.833055 12.323440 4.725694 6.880179 2.656100 4.491726 2.193913 3.894915 6.124609 6.511544 3.930246 4.341887 2.772753 1.104441 3.496183 8.229117 8.667510 9.307686 10.052058 10.609166 10.943735 5.567645 7.428720 6.307267 4.444818 2.856073 4.538767 5.196560 4.734993 3.433612 2.549120 3.111421 3.794392 1.786904 0.000000 5.510421 7.834564 12.749561 5.752296 7.596850 3.404173 5.860523 2.198709 4.614360 7.038488 7.117320 5.538836 5.602629 2.781165 1.105354 2.780233 8.845013 9.182860 9.926620 10.502246 11.155960 11.416833 6.964760 7.887975 7.108485 6.167115 4.502270 6.071972 6.250110 6.144971 4.576680 3.122854 2.550052 3.801164 1.796134 1.795581 0.000000 2.628824 6.161440 9.528554 4.415492 5.098932 2.870770 5.462271 2.222700 3.053462 5.143610 4.515417 5.833216 5.610523 2.810982 3.509091 1.103880 6.038475 6.344151 7.000794 7.504495 8.061085 8.284836 6.375066 4.963130 4.996466 6.849560 5.263602 6.048460 5.769642 6.622258 4.934587 3.835156 3.135665 2.632320 3.801570 4.375262 3.785903 0.000000 4.275409 7.450403 11.243921 5.565256 6.703671 3.460748 6.270236 2.187877 4.195987 6.523287 6.145519 6.402734 6.153599 2.831618 2.725431 1.105308 7.721629 7.962340 8.738937 9.142255 9.820398 10.002683 7.305371 6.670380 6.471468 7.294107 5.589267 6.770000 6.460489 7.015979 5.241423 3.830630 2.622080 3.218901 3.054086 3.754338 2.517393 1.786351 0.000000 3.785168 6.063099 10.087055 4.501753 5.679134 2.726604 5.180180 2.197716 3.342372 5.310832 5.491689 5.685220 4.832275 3.523014 2.790357 1.104897 6.615963 6.645507 7.800137 7.832626 8.830416 8.844533 6.153078 6.141009 5.955138 6.543454 5.054051 6.213699 4.935500 5.756339 3.975176 4.367170 3.825673 3.832621 2.568215 3.795119 3.167200 1.790831 1.791867 0.000000 4.481147 2.624801 4.644972 3.976874 2.716776 5.526434 4.933812 6.625798 4.542704 2.795818 3.973018 6.358598 5.109221 7.499391 7.660463 6.381386 2.176768 1.092691 3.436694 2.170159 3.922249 3.435902 4.808224 4.313239 4.818320 7.060883 6.800731 6.543643 4.320179 5.988044 5.534728 7.915747 8.408106 7.101170 7.363222 8.063021 8.556208 5.923693 7.419509 5.956610 0.000000 4.599232 4.471280 4.564180 4.929677 2.703331 6.742338 6.082336 7.738396 5.462534 3.932130 2.827302 6.818526 7.217968 7.758925 9.105020 7.889724 2.184250 3.440737 1.095760 3.914507 2.164828 3.426482 5.771514 2.331814 3.162700 7.607570 7.414811 6.275469 6.991243 8.024373 7.723739 7.926282 8.702993 6.943899 9.327439 9.251253 9.933109 7.133021 8.851573 8.081853 4.346433 0.000000 6.532042 4.747497 2.748739 6.392227 4.655459 7.973757 7.325726 8.985515 6.950304 5.087426 5.796826 8.743040 7.498712 9.789954 10.071548 8.556388 3.440198 2.171054 3.916856 1.097550 3.448496 2.187760 7.031640 5.735125 6.686826 9.394857 9.254709 8.834396 6.621882 8.286603 7.975920 10.265487 10.650436 9.272835 9.752386 10.529593 10.914042 7.965901 9.522202 8.112897 2.494016 5.011922 0.000000 6.610004 5.991912 2.596460 7.039143 4.658536 8.865828 8.163999 9.835231 7.589947 5.806685 5.085059 9.104165 9.086034 9.989944 11.212707 9.727049 3.453688 3.923016 2.185726 3.436206 1.093582 2.166736 7.747982 4.438609 5.623235 9.837110 9.731855 8.659679 8.623285 9.880831 9.638702 10.278021 10.881631 9.150415 11.312639 11.472196 12.024197 8.892319 10.667192 9.774706 5.015608 2.509841 4.343629 0.000000 8.093714 6.614198 0.989175 8.247162 6.136448 9.950984 9.248037 10.930888 8.816437 6.875426 7.066677 10.560308 9.638143 11.532748 12.142116 10.499123 4.708594 3.942263 4.420117 2.545140 3.242873 1.987050 8.842333 6.689341 7.891143 11.219137 11.145492 10.466130 8.827805 10.404978 10.171515 11.993153 12.384908 10.863789 11.929708 12.577693 12.960283 9.768346 11.432467 10.185484 4.664457 5.371909 2.391401 3.568413 0.000000 C16H23N3O2S 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 0 298.2550999999998 AuxInfo=1/0/N:12,13,14,15,16,18,19,20,21,11,7,17,22,9,10,8,6,5,4,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2,21.1/rA:45SO1ONNN2CCC3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s1s4s6;s2s4s5;s1s5;s7;s7;s8;s8;s8;s5;s17;s17;s18;s19;s3s20s21;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5241110 0.1312444 0.1186277 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= 16653 NPrTT= 83151 LenC2= 14243 LenP2D= 43825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.61D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1334.39517665744 -1333.84417084333 0.551005814119 -1334.67993146070 -0.835760617373 -1334.89457773642 -0.214646275724 -1334.94632965194 -0.051751915513 -1334.95872246635 -0.012392814413 -1334.95969958096 -0.000977114612 -1334.95979089681 -0.000091315844 -1334.95980990132 -0.000019004514 -1334.95989084666 -0.000080945341 -1334.95988745972 0.000003386938 -1334.95989382171 -0.000006361990 -1334.95989661216 -0.000002790447 -1334.95989704777 -0.000000435609 -1334.95989706772 -0.000000019949 -1334.95989706834 -0.000000000624 -1334.95989706856 -0.000000000221 -1334.95989706861 -0.000000000050 -1334.95989706864 -0.000000000025 -1334.95989707 19 1.329217571649e+03 -7.134994355462e+03 2.467525291340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.85D+02 1.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.98D+02 2.29D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 5.69D-01 5.81D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.65D-04 1.21D-03. 82 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.70D-08 2.05D-05. 9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.49D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.59D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.056 7.375 186.409 3.546 11.014 179.608 548.606 22.596 345.591 18.692 42.283 340.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7046.400S 2017-05-16T19:47:47.000+02:00 -88.09426 -18.79829 -18.74195 -14.05525 -14.04736 -13.98530 -10.03534 -10.00095 -9.97780 -9.97472 -9.95511 -9.94818 -9.93756 -9.91985 -9.91773 -9.91666 -9.91305 -9.88340 -9.88198 -9.87901 -9.87798 -9.86833 -7.69568 -5.71841 -5.71442 -5.70525 -0.97584 -0.97434 -0.89244 -0.87865 -0.82305 -0.78304 -0.72934 -0.71504 -0.70144 -0.69045 -0.67675 -0.62562 -0.61862 -0.61288 -0.60986 -0.59926 -0.57484 -0.56558 -0.53377 -0.51335 -0.50296 -0.49350 -0.47955 -0.44678 -0.43830 -0.42952 -0.42310 -0.41062 -0.39599 -0.39363 -0.39154 -0.38804 -0.37835 -0.37631 -0.36674 -0.36604 -0.36068 -0.35795 -0.35124 -0.34286 -0.33664 -0.33327 -0.32907 -0.32637 -0.32199 -0.31680 -0.31159 -0.30709 -0.30305 -0.29779 -0.29109 -0.28610 -0.28139 -0.23966 -0.23871 -0.23042 -0.21511 -0.20478 -0.19829 -0.18637 -0.05276 -0.04779 -0.03690 -0.01918 -0.00234 0.01519 0.02753 0.07565 0.08203 0.08680 0.08966 0.09454 0.10280 0.11080 0.11711 0.11917 0.12271 0.12452 0.12618 0.13178 0.13712 0.14462 0.14650 0.14817 0.15421 0.15691 0.15945 0.16241 0.16655 0.17277 0.17352 0.17662 0.18013 0.18831 0.19512 0.19715 0.20418 0.20562 0.21226 0.22384 0.22915 0.22934 0.24168 0.24390 0.24742 0.26166 0.26831 0.27381 0.27592 0.28166 0.28501 0.28773 0.28959 0.30096 0.30425 0.30697 0.31452 0.31962 0.33139 0.33538 0.34075 0.34296 0.35196 0.35503 0.35669 0.36629 0.36852 0.37491 0.37757 0.38082 0.38471 0.38750 0.39225 0.39933 0.40566 0.40824 0.41693 0.42183 0.43300 0.44219 0.44944 0.45579 0.46092 0.46887 0.47522 0.48183 0.49298 0.50326 0.50515 0.51046 0.52515 0.53596 0.55667 0.55849 0.57558 0.60668 0.62096 0.62810 0.64115 0.64722 0.65671 0.65869 0.69234 0.69617 0.70171 0.71620 0.72786 0.73565 0.75312 0.76861 0.80293 0.81276 0.82446 0.84104 0.85002 0.86093 0.87781 0.89434 0.90785 0.92327 0.93324 0.94561 0.95178 0.95797 0.96383 0.97209 0.97363 1.00906 1.01051 1.02239 1.03643 1.04387 1.06088 1.07450 1.08483 1.09010 1.11553 1.11702 1.12533 1.13458 1.14221 1.15247 1.15694 1.18261 1.18808 1.19297 1.20902 1.22460 1.22818 1.24687 1.26374 1.27664 1.28791 1.31082 1.33785 1.37789 1.45361 1.49211 1.52976 1.55778 1.71109 1.73332 5.15184 5.16338 5.30466 7.46413 22.28007 22.40359 22.44449 22.51659 22.51837 22.53720 22.53955 22.56680 22.61835 22.63036 22.64382 22.65054 22.65885 22.66025 22.68944 22.76238 31.51455 31.53488 31.59344 41.51348 41.56704 191.72130 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 S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.178635 -0.241442 -0.431969 -0.219073 -0.225449 -0.022453 0.015646 0.187115 -0.161567 0.224017 -0.705024 -0.710728 -0.703689 -0.695133 -0.691626 -0.697941 0.514858 -0.303159 -0.370679 -0.377477 -0.342453 0.287316 0.231884 0.278139 0.299730 0.213393 0.250396 0.211226 0.246228 0.202535 0.254597 0.218434 0.210909 0.236654 0.220790 0.217365 0.198069 0.233769 0.211896 0.225618 0.260082 0.238408 0.223055 0.253329 0.355770 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 N N N C C C C C C C C C C C C C C C C 0.178635 -0.241442 -0.076200 -0.219073 -0.225449 -0.022453 0.247530 0.187115 -0.161567 0.224017 -0.127156 -0.035712 -0.000328 -0.029136 -0.055402 -0.026658 0.514858 -0.043077 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153.2720 169.3894 179.0660 197.1871 205.2480 221.1895 224.5528 228.3897 253.2408 255.6394 274.1675 279.5958 311.4892 342.2853 348.6202 350.0289 361.2600 374.7997 396.8251 405.7555 412.3757 421.7005 445.4228 462.5814 479.8085 499.6944 518.2437 538.3296 586.3500 593.0697 634.7893 646.0018 660.5593 712.1676 716.4872 721.8621 751.7202 794.5646 802.1867 813.5699 828.0515 862.8004 883.4598 909.7948 913.1783 921.2891 926.8015 933.5547 946.1975 946.3140 948.2505 998.9554 1022.0685 1028.9384 1034.4848 1071.2423 1103.7911 1134.6498 1146.0818 1153.1365 1168.9264 1180.8654 1192.6772 1193.6390 1215.2735 1223.6672 1228.6641 1244.2773 1250.8698 1296.1861 1314.1732 1315.2636 1352.0771 1367.3825 1371.0009 1374.7441 1382.4678 1391.3641 1397.0322 1400.2518 1432.6553 1441.8776 1448.8700 1456.5297 1460.5631 1464.9928 1469.3823 1473.3069 1476.1752 1479.6634 1492.1997 1495.4647 1504.7177 1592.2720 1600.0877 1631.4420 1647.3764 2980.8540 2981.5273 2986.2140 2987.4417 2992.6591 3036.3161 3045.9418 3075.7842 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