Gaussian 09 GINC-KIMIK2026 CBGUSER 000185252 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.2422999999999 0 1 AuxInfo=1/0/N:19,10,17,18,4,14,15,6,5,12,13,8,7,16,9,11,3,2,1/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,15.3,16.3,18.1/rA:44SO1NCCCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s3;s1s2s3;s9;s9;s12;s13;s1;s16;s14s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8441.inp" -scrdir="/scratch/" chk=000185252.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185252 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 11 16 11 7 10 11 5 6 20 21 7 22 23 8 24 25 26 27 9 28 29 12 13 30 31 32 14 33 15 34 18 37 18 38 17 35 36 19 39 40 41 42 43 44 1.8104 1.8241 1.2116 1.489 1.4792 1.3795 1.5333 1.5339 1.1072 1.1083 1.5367 1.1065 1.1094 1.5369 1.1082 1.1076 1.1115 1.1179 1.5049 1.1092 1.1087 1.4037 1.4034 1.1024 1.1069 1.1049 1.3971 1.088 1.3974 1.0877 1.3986 1.0887 1.3984 1.0886 1.5219 1.1139 1.1058 1.5286 1.1105 1.1092 1.0874 1.0962 1.0957 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 10 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 3 3 3 5 5 26 6 6 6 9 9 28 8 8 12 3 3 3 30 30 31 1 1 2 9 9 14 9 9 15 12 12 18 13 13 18 1 1 1 17 17 35 16 16 16 19 19 39 14 14 15 17 17 17 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 10 11 11 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 12 13 13 30 31 32 31 32 32 2 3 3 14 33 33 15 34 34 18 37 37 18 38 38 17 35 36 35 36 36 19 39 40 39 40 40 15 41 41 42 43 44 43 44 44 101.476 117.737 119.0563 121.7504 111.1642 110.1334 109.8282 109.8826 109.7955 105.9026 110.8098 110.2439 110.0176 110.4093 109.6023 105.6317 111.426 110.1198 110.2385 109.5904 109.6382 105.6657 111.9365 108.4643 108.1655 111.0636 110.0989 106.9371 110.6579 109.9938 110.0563 110.3601 110.4929 105.1463 120.2129 120.2832 119.5026 110.6011 110.4304 112.055 107.2348 107.7328 108.6206 121.139 113.3873 125.426 120.1332 119.9844 119.8823 120.1291 120.0179 119.8529 120.243 119.829 119.9281 120.2459 119.8274 119.9267 108.8568 109.6684 107.6056 111.4603 112.1857 106.9678 110.8957 110.2458 110.7518 109.501 109.5548 105.7593 119.7458 120.1192 120.135 110.9955 111.857 111.6034 107.3995 107.2633 107.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 10 10 10 11 11 11 7 7 7 11 11 11 7 7 10 10 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 28 28 29 29 8 8 13 13 8 8 12 12 9 9 33 33 9 9 34 34 12 12 37 37 13 13 38 38 1 1 1 35 35 35 36 36 36 16 16 16 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 3 17 35 36 5 26 27 5 26 27 30 31 32 30 31 32 1 2 1 2 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 9 28 29 9 28 29 9 28 29 12 13 12 13 12 13 14 33 14 33 15 34 15 34 18 37 18 37 18 38 18 38 15 41 15 41 14 41 14 41 19 39 40 19 39 40 19 39 40 42 43 44 42 43 44 42 43 44 -3.683 173.9356 -112.901 9.2826 125.2951 73.4012 -49.4841 -165.1296 -93.0785 144.0362 28.3907 14.0832 132.625 -106.1399 -179.8229 -61.2811 59.954 172.9584 -9.5431 7.0423 -175.4592 179.4896 56.9564 -59.1486 57.4596 -65.0735 178.8215 -58.7987 178.6682 62.5631 179.389 57.5622 -58.6414 -58.4355 179.7377 63.5341 57.6582 -64.1686 179.6278 -179.3734 -57.9746 60.2778 -56.9365 64.4623 -177.2853 59.0205 -179.5808 -61.3284 179.5962 -58.2053 57.1879 -58.2708 63.9277 179.3209 57.2801 179.4786 -65.1282 87.8589 -91.7361 -34.125 146.28 -149.9881 30.4169 -179.7967 0.1164 -0.1985 179.7146 179.8072 -0.1403 0.2093 -179.7382 0.0599 -179.9394 -179.8533 0.1474 -0.0816 179.9126 179.866 -0.1398 0.0691 -179.935 -179.9315 0.0643 -0.0583 179.9458 179.9476 -0.0483 -177.4872 61.0686 -55.6313 61.4204 -60.0238 -176.7238 -58.5106 -179.9548 63.3452 -179.5259 60.5372 -59.9316 -57.6451 -177.582 61.9491 57.9208 -62.0161 177.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 10822 LenP2D= 32925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.06D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00270 0.00284 0.00291 0.00317 0.00331 0.00366 0.00421 0.00516 0.00695 0.00879 0.01387 0.01500 0.02009 0.02045 0.02079 0.02085 0.02104 0.02110 0.02113 0.02117 0.02120 0.03464 0.03471 0.03582 0.03741 0.04024 0.04100 0.04744 0.04787 0.04802 0.04843 0.04868 0.05202 0.05347 0.05425 0.05507 0.05563 0.05599 0.07062 0.07456 0.08137 0.08163 0.08327 0.08362 0.09297 0.09471 0.11731 0.12024 0.12079 0.12205 0.12232 0.12833 0.12841 0.13390 0.15809 0.15905 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16138 0.16200 0.18788 0.21754 0.21881 0.21913 0.21985 0.22000 0.22009 0.22166 0.22397 0.22939 0.23433 0.24029 0.24828 0.24911 0.24966 0.25106 0.25665 0.28830 0.28844 0.29093 0.29337 0.29792 0.30308 0.31728 0.32109 0.32347 0.32497 0.32594 0.32665 0.32688 0.32727 0.32745 0.32783 0.32804 0.32867 0.32902 0.32910 0.32977 0.33148 0.33189 0.33333 0.33424 0.34065 0.34155 0.34354 0.34645 0.34963 0.35000 0.35060 0.35094 0.35249 0.41531 0.41621 0.41933 0.45240 0.45884 0.45912 0.47134 0.50160 0.85838 RFO step: Lambda=-3.20160843D-08. 1 2 3 0.00181614 0.00000138 0.00000000 0.00000109 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.57285 3.57817 2.38539 2.80473 2.78318 2.60849 2.91997 2.91892 2.09911 2.09727 2.92178 2.09548 2.09230 2.93749 2.09452 2.09522 2.09481 2.08454 2.87548 2.09364 2.09413 2.68193 2.68204 2.08516 2.08537 2.09172 2.67070 2.07405 2.67074 2.07422 2.67264 2.07140 2.67268 2.07151 2.90501 2.08516 2.08625 2.92215 2.08920 2.09151 2.07087 2.08845 2.09106 2.08980 1.69489 2.06032 2.06519 2.15178 1.97003 1.91282 1.90770 1.90646 1.90735 1.85599 1.95080 1.90914 1.91553 1.91994 1.89886 1.86771 1.96740 1.91439 1.91647 1.90347 1.90305 1.85564 1.97792 1.88646 1.87166 1.92077 1.91567 1.88871 1.96389 1.89393 1.89501 1.92165 1.92175 1.86463 2.10856 2.10947 2.06455 1.89678 1.92870 1.96121 1.88799 1.89528 1.89228 2.11904 1.98976 2.17438 2.11166 2.08209 2.08942 2.11157 2.08238 2.08922 2.09658 2.09266 2.09393 2.09663 2.09290 2.09365 1.96892 1.84497 1.82895 1.93724 1.96092 1.91650 1.94245 1.89639 1.91651 1.91653 1.92007 1.87036 2.08538 2.09897 2.09883 1.93410 1.94359 1.93723 1.88133 1.88177 1.88338 -0.10282 3.04150 -1.51451 0.60556 2.63010 1.27887 -0.85482 -2.88751 -1.75015 2.39934 0.36666 0.49049 2.55961 -1.60743 -2.76967 -0.70055 1.41560 3.06530 -0.07346 0.04259 -3.09617 3.13838 1.00774 -1.03642 1.00935 -1.12129 3.11773 -1.01830 3.13424 1.09008 3.13507 1.01054 -1.02263 -1.01551 -3.14004 1.10997 1.00837 -1.11617 3.13385 3.14125 -1.02745 1.04937 -1.01751 1.09698 -3.10939 1.02320 3.13768 -1.06868 -3.13886 -1.00799 1.01257 -1.00816 1.12271 -3.13991 1.01126 -3.14105 -1.12049 1.55488 -1.54904 -0.56023 2.61903 -2.61175 0.56751 -3.10291 0.04450 0.00196 -3.13381 3.10293 -0.04505 -0.00192 3.13328 -0.00029 -3.13705 3.13546 -0.00130 0.00021 3.13678 -3.13497 0.00160 -0.00146 -3.13805 3.13529 -0.00129 0.00150 3.13809 -3.13507 0.00152 -3.12572 1.04512 -0.99541 1.09055 -1.02180 -3.06233 -1.06291 3.10792 1.06739 -3.12967 1.05946 -1.03928 -1.02916 -3.12321 1.06123 1.02527 -1.06878 3.11567 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00018 0.00011 0.00012 0.00012 0.00006 0.00007 0.00023 0.00024 0.00023 0.00028 0.00029 0.00027 -0.00019 -0.00013 -0.00024 -0.00018 0.00023 0.00020 0.00021 0.00020 0.00017 0.00018 0.00019 0.00016 0.00017 0.00018 0.00019 0.00017 0.00020 0.00021 0.00019 0.00021 0.00023 0.00020 0.00007 0.00013 0.00021 0.00010 0.00016 0.00024 0.00009 0.00015 0.00023 0.00010 0.00010 0.00011 0.00009 0.00009 0.00010 0.00010 0.00010 0.00012 -0.00049 -0.00049 -0.00050 -0.00050 -0.00047 -0.00048 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00005 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00050 0.00049 0.00052 0.00057 0.00056 0.00059 0.00055 0.00054 0.00058 0.00041 0.00040 0.00035 0.00040 0.00038 0.00033 0.00036 0.00035 0.00029 0.00015 0.00006 -0.00004 0.00001 0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00011 0.00015 -0.00006 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00010 0.00007 -0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00009 0.00008 -0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00005 0.00006 0.00005 -0.00002 0.00009 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00006 0.00004 -0.00004 0.00000 0.00020 0.00025 -0.00028 -0.00030 -0.00035 0.00137 0.00125 0.00127 0.00078 0.00066 0.00068 -0.00347 -0.00333 -0.00338 -0.00285 -0.00271 -0.00276 0.00035 0.00040 -0.00029 -0.00024 0.00045 0.00042 0.00040 0.00040 0.00037 0.00035 0.00041 0.00037 0.00035 0.00015 0.00019 0.00015 0.00019 0.00023 0.00020 0.00019 0.00023 0.00019 0.00005 0.00016 0.00020 0.00011 0.00022 0.00026 0.00008 0.00019 0.00023 0.00029 0.00028 0.00029 0.00025 0.00024 0.00025 0.00028 0.00026 0.00027 -0.00077 -0.00080 -0.00076 -0.00080 -0.00074 -0.00078 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00007 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00046 0.00043 0.00046 0.00057 0.00055 0.00058 0.00053 0.00050 0.00053 0.00033 0.00032 0.00027 0.00033 0.00033 0.00027 0.00030 0.00030 0.00024 3.57300 3.57823 2.38535 2.80474 2.78322 2.60853 2.91994 2.91891 2.09912 2.09728 2.92178 2.09550 2.09230 2.93749 2.09452 2.09522 2.09479 2.08451 2.87549 2.09365 2.09413 2.68195 2.68204 2.08514 2.08540 2.09171 2.67071 2.07407 2.67076 2.07423 2.67266 2.07141 2.67268 2.07152 2.90499 2.08516 2.08626 2.92212 2.08921 2.09151 2.07088 2.08848 2.09107 2.08983 1.69478 2.06047 2.06513 2.15176 1.97007 1.91282 1.90767 1.90647 1.90731 1.85600 1.95078 1.90918 1.91553 1.91995 1.89882 1.86770 1.96735 1.91438 1.91650 1.90347 1.90306 1.85566 1.97791 1.88651 1.87156 1.92084 1.91566 1.88872 1.96396 1.89391 1.89501 1.92161 1.92172 1.86464 2.10853 2.10950 2.06456 1.89675 1.92878 1.96112 1.88808 1.89527 1.89225 2.11900 1.98975 2.17442 2.11166 2.08208 2.08943 2.11157 2.08238 2.08922 2.09657 2.09266 2.09394 2.09662 2.09290 2.09365 1.96888 1.84487 1.82900 1.93729 1.96097 1.91648 1.94254 1.89634 1.91650 1.91653 1.92002 1.87035 2.08538 2.09896 2.09883 1.93404 1.94359 1.93729 1.88137 1.88173 1.88338 -0.10262 3.04175 -1.51479 0.60526 2.62975 1.28023 -0.85357 -2.88623 -1.74938 2.40000 0.36734 0.48703 2.55628 -1.61080 -2.77251 -0.70327 1.41284 3.06565 -0.07306 0.04230 -3.09640 3.13884 1.00816 -1.03602 1.00975 -1.12092 3.11808 -1.01789 3.13462 1.09044 3.13522 1.01072 -1.02248 -1.01532 -3.13981 1.11017 1.00856 -1.11594 3.13404 3.14130 -1.02729 1.04957 -1.01740 1.09719 -3.10913 1.02328 3.13787 -1.06846 -3.13857 -1.00771 1.01286 -1.00791 1.12295 -3.13967 1.01154 -3.14079 -1.12022 1.55411 -1.54985 -0.56099 2.61823 -2.61249 0.56674 -3.10297 0.04445 0.00194 -3.13383 3.10298 -0.04498 -0.00191 3.13331 -0.00028 -3.13703 3.13546 -0.00129 0.00022 3.13678 -3.13498 0.00158 -0.00145 -3.13801 3.13530 -0.00126 0.00148 3.13804 -3.13508 0.00148 -3.12526 1.04555 -0.99495 1.09113 -1.02125 -3.06175 -1.06238 3.10843 1.06793 -3.12935 1.05979 -1.03901 -1.02883 -3.12288 1.06151 1.02557 -1.06848 3.11591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.008297 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.805344e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 11 16 11 7 10 11 5 6 20 21 7 22 23 8 24 25 26 27 9 28 29 12 13 30 31 32 14 33 15 34 18 37 18 38 17 35 36 19 39 40 41 42 43 44 1.8907 1.8935 1.2623 1.4842 1.4728 1.3804 1.5452 1.5446 1.1108 1.1098 1.5461 1.1089 1.1072 1.5545 1.1084 1.1087 1.1085 1.1031 1.5216 1.1079 1.1082 1.4192 1.4193 1.1034 1.1035 1.1069 1.4133 1.0975 1.4133 1.0976 1.4143 1.0961 1.4143 1.0962 1.5373 1.1034 1.104 1.5463 1.1056 1.1068 1.0959 1.1052 1.1065 1.1059 -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 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 11 7 7 10 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 3 3 3 5 5 26 6 6 6 9 9 28 8 8 12 3 3 3 30 30 31 1 1 2 9 9 14 9 9 15 12 12 18 13 13 18 1 1 1 17 17 35 16 16 16 19 19 39 14 14 15 17 17 17 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 10 11 11 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 12 13 13 30 31 32 31 32 32 2 3 3 14 33 33 15 34 34 18 37 37 18 38 38 17 35 36 35 36 36 19 39 40 39 40 40 15 41 41 42 43 44 43 44 44 97.1103 118.0475 118.3267 123.2882 112.8742 109.5964 109.3033 109.2323 109.2832 106.3403 111.7725 109.3854 109.7515 110.0047 108.7964 107.0118 112.7239 109.6864 109.8059 109.0606 109.0365 106.3206 113.3266 108.0864 107.2383 110.0521 109.7599 108.2154 112.5228 108.5141 108.5761 110.1024 110.108 106.8352 120.8118 120.8639 118.2902 108.6776 110.5064 112.369 108.1739 108.5917 108.4196 121.4121 114.005 124.5828 120.9893 119.2948 119.7151 120.9839 119.3117 119.7033 120.1252 119.9007 119.9735 120.1279 119.9142 119.9573 112.811 105.7087 104.7909 110.9954 112.3526 109.8074 111.2939 108.6549 109.8078 109.809 110.0118 107.1636 119.4832 120.2622 120.2539 110.816 111.3594 110.9949 107.7925 107.8176 107.9097 -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 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 16 16 11 11 11 10 10 10 11 11 11 7 7 7 11 11 11 7 7 10 10 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 28 28 29 29 8 8 13 13 8 8 12 12 9 9 33 33 9 9 34 34 12 12 37 37 13 13 38 38 1 1 1 35 35 35 36 36 36 16 16 16 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 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4.163373 2.815094 1.484198 2.559385 1.546141 3.945544 0.000000 8.890725 7.115870 6.444158 2.580155 3.962826 1.554453 5.139425 0.000000 9.979225 8.325051 7.663297 3.935144 5.132712 2.558085 6.462136 1.521641 0.000000 2.999796 3.686741 1.472795 4.619311 3.228190 5.663237 2.535275 7.052787 8.171024 0.000000 1.890671 1.262291 1.380354 4.735693 3.417284 5.898914 2.460172 7.228235 8.418283 2.511196 0.000000 10.466167 8.692895 8.357490 4.770518 5.865592 3.402979 7.215981 2.557708 1.419214 8.988509 8.928954 0.000000 10.719914 9.314889 8.361104 4.771252 5.868443 3.400716 7.218269 2.558418 1.419273 8.648868 9.253297 2.436753 0.000000 11.584575 9.935328 9.572406 6.085187 7.086997 4.635620 8.500605 3.860473 2.465145 10.116802 10.137653 1.413275 2.819786 0.000000 11.814965 10.485316 9.575594 6.085775 7.089382 4.633962 8.502574 3.860932 2.465147 9.815491 10.425238 2.819711 1.413294 2.443255 0.000000 1.893487 2.899783 4.129529 7.429532 6.121533 8.461934 5.285520 9.799864 10.890380 4.767337 2.836579 11.189535 11.798466 12.317474 12.874642 0.000000 2.864520 3.467844 4.774859 8.129109 6.934698 9.324499 5.836364 10.565683 11.772527 5.456021 3.556146 12.124557 12.713715 13.328411 13.867951 1.537267 0.000000 12.220649 10.771064 10.131975 6.651746 7.631084 5.147224 9.081378 4.374929 2.853832 10.498680 10.833462 2.450297 2.450361 1.414302 1.414319 13.119623 14.158108 0.000000 4.263376 4.450837 6.138532 9.196078 8.097088 10.345769 7.067741 11.520000 12.697873 6.935545 4.840952 12.917124 13.731810 14.104045 14.855751 2.545753 1.546333 15.033403 0.000000 6.879527 5.330327 4.174887 1.110801 2.184672 2.179471 2.786220 2.806298 4.222526 4.725120 5.200097 5.275451 4.848717 6.573178 6.234974 7.994569 8.566954 6.986309 9.706984 0.000000 6.590294 4.502052 4.172158 1.109828 2.180156 2.179408 2.785347 2.803472 4.219259 5.168647 4.771130 4.844058 5.273222 6.230257 6.570369 7.330339 7.922420 6.982396 8.856637 1.777434 0.000000 5.136011 4.420283 2.786896 2.180516 1.108882 2.801566 2.189341 4.253135 5.253620 2.942613 3.864819 6.103325 5.742368 7.209526 6.905822 6.520403 7.416348 7.567657 8.676057 2.542212 3.095387 0.000000 4.731998 3.357868 2.769771 2.183986 1.107199 2.819547 2.172465 4.263293 5.268604 3.606235 3.250115 5.753332 6.124264 6.919564 7.231750 5.674328 6.644171 7.586661 7.695626 3.100666 2.529900 1.781548 0.000000 7.316047 5.734857 5.241618 2.183533 2.807198 1.108372 4.244318 2.184058 2.783634 5.895782 5.820877 3.170963 3.788067 4.340328 4.810867 8.163078 9.132411 5.043667 10.057902 3.097471 2.538764 3.125696 2.597683 0.000000 7.581787 6.407938 5.247876 2.185347 2.814651 1.108740 4.248086 2.184016 2.784790 5.516371 6.180790 3.793375 3.168076 4.816008 4.339288 8.767599 9.699664 5.046132 10.816456 2.538081 3.098475 2.585223 3.159554 1.774391 0.000000 4.815239 3.708613 2.110265 2.800931 2.189681 4.242159 1.108523 5.266736 6.649330 2.712312 3.262021 7.567513 7.276414 8.863609 8.615759 6.048737 6.428187 9.335297 7.718146 2.568135 3.125918 2.548638 3.094812 4.785385 4.444347 0.000000 4.377636 2.347407 2.095234 2.804260 2.181871 4.243831 1.103088 5.269949 6.650505 3.423221 2.505548 7.273699 7.570802 8.612232 8.865267 5.121580 5.525595 9.333894 6.601538 3.133181 2.573691 3.099754 2.511636 4.441186 4.789011 1.791674 0.000000 8.983227 6.930470 6.596448 2.793018 4.232476 2.176580 5.236565 1.107905 2.168337 7.404923 7.230638 2.707988 3.418042 4.100435 4.601614 9.703544 10.386377 4.878252 11.230183 3.118593 2.558235 4.770273 4.431403 2.528306 3.089944 5.429295 5.131900 0.000000 9.203002 7.500093 6.603061 2.796176 4.238910 2.177583 5.241406 1.108166 2.168603 7.107177 7.525796 3.416461 2.711023 4.600849 4.102876 10.220195 10.891508 4.879106 11.917797 2.564191 3.117672 4.435221 4.784636 3.090644 2.528326 5.132293 5.438389 1.779506 0.000000 4.044735 4.429108 2.104165 4.426007 3.270179 5.496502 2.600692 6.772130 7.923949 1.103417 3.368571 8.882267 8.289783 10.021636 9.499073 5.773564 6.323193 10.305227 7.812074 4.278791 5.074399 2.856930 3.943943 5.929361 5.269936 2.330842 3.590326 7.194806 6.661829 0.000000 2.591878 3.962662 2.127349 5.667307 4.281700 6.755763 3.403780 8.135894 9.271294 1.103530 2.724855 10.075052 9.748574 11.204840 10.911454 4.410125 4.955526 11.594456 6.487059 5.741431 6.140865 4.044924 4.585947 6.963430 6.619022 3.514346 4.130436 8.452859 8.172188 1.787424 0.000000 3.244060 4.158008 2.152943 4.744148 3.284103 5.522136 3.095129 6.998760 7.955717 1.106893 3.007538 8.723328 8.360685 9.750553 9.426662 5.042630 5.976852 10.076759 7.410718 4.980817 5.416282 2.749221 3.479482 5.644552 5.234075 3.435768 4.035569 7.451782 7.146248 1.794864 1.793016 0.000000 10.113977 8.160544 8.109325 4.643114 5.711021 3.474959 6.970835 2.758367 2.177863 8.897849 8.536701 1.097542 3.432427 2.177084 3.917233 10.671013 11.568051 3.442484 12.261643 5.281076 4.488375 6.129981 5.478172 3.050597 4.124970 7.420113 6.877119 2.502090 3.739773 8.882990 9.955976 8.692541 0.000000 10.577344 9.303533 8.116465 4.644910 5.716752 3.471511 6.975529 2.759858 2.178172 8.277046 9.131792 3.432612 1.097629 3.917391 2.177046 11.782111 12.645149 3.442536 13.748995 4.494148 5.280539 5.474129 6.153461 4.118263 3.043818 6.882357 7.426814 3.743072 2.507411 7.796899 9.359612 8.033248 4.340817 0.000000 2.436018 2.351196 4.062081 6.896620 5.688921 7.863942 4.992746 9.150185 10.207553 4.958018 2.694054 10.407545 11.195144 11.529889 12.247396 1.103422 2.190033 12.405776 2.826043 7.564484 6.696064 6.217640 5.114293 7.477929 8.267229 5.877611 4.688297 8.979069 9.649530 5.947819 4.839702 5.185840 9.824743 11.262558 0.000000 2.423103 3.887492 4.958279 8.252462 6.887838 9.177912 6.184455 10.565027 11.571433 5.405309 3.735885 11.818368 12.448308 12.877173 13.459190 1.103997 2.207456 13.663307 2.833938 8.862437 8.210965 7.189795 6.360680 8.806277 9.420082 6.971018 6.103996 10.511231 11.033348 6.461489 4.981395 5.511337 11.313278 12.459299 1.806080 0.000000 12.081627 10.372687 10.214413 6.843327 7.786426 5.442308 9.184019 4.734384 3.454512 10.832055 10.662588 2.177923 3.915901 1.096136 3.438087 12.682120 13.714922 2.179631 14.393378 7.423973 6.880208 7.977792 7.495541 4.985973 5.709241 9.631606 9.217246 4.801590 5.549516 10.818235 11.903107 10.447501 2.503736 5.013501 11.838186 13.202468 0.000000 12.472523 11.295040 10.220065 6.844552 7.790608 5.440078 9.187583 4.735275 3.454686 10.327503 11.145285 3.915887 2.178135 3.438032 1.096196 13.631327 14.635926 2.179522 15.681295 6.885781 7.421973 7.484955 8.002918 5.702859 4.983454 9.223202 9.634847 5.551160 4.805150 9.944629 11.408324 9.904962 5.013403 2.503857 13.057499 14.197911 4.346118 0.000000 3.033041 2.944667 4.282453 7.479167 6.398209 8.768136 5.173567 9.927760 11.207591 5.120054 3.157729 11.613490 12.165131 12.872500 13.373639 2.161644 1.105559 13.705523 2.184513 7.841939 7.209529 6.964396 6.223545 8.664667 9.200054 5.683202 4.759791 9.705596 10.189470 5.867578 4.714339 5.795312 11.054202 12.065362 2.501836 3.101153 13.296832 14.149620 0.000000 3.025922 4.260279 5.124178 8.731950 7.474998 9.957324 6.311605 11.235599 12.458083 5.541046 4.071122 12.892992 13.323101 14.095608 14.491133 2.177441 1.106777 14.856659 2.188027 9.081199 8.619409 7.837912 7.280896 9.833698 10.244134 6.780906 6.136191 11.127036 11.494038 6.368174 4.843615 6.086109 12.396114 13.181911 3.099924 2.557353 14.531114 15.207770 1.780279 0.000000 13.146225 11.760446 11.130260 7.721906 8.650209 6.204239 10.121879 5.470753 3.949684 11.457349 11.814328 3.444484 3.444482 2.182496 2.182423 14.037461 15.118719 1.095856 15.976374 8.064666 8.060650 8.544769 8.564540 6.047558 6.050173 10.391268 10.389254 5.954437 5.955340 11.279330 12.546356 10.981504 4.348394 4.348314 13.317667 14.537398 2.514198 2.513841 14.700368 15.819349 0.000000 5.059736 5.143859 6.769909 9.814030 8.784124 11.044164 7.637744 12.156838 13.396325 7.562209 5.549196 13.652362 14.440328 14.880034 15.608056 3.509186 2.197076 15.817701 1.105163 10.244015 9.426271 9.392359 8.473492 10.823398 11.544657 8.180980 7.116969 11.825627 12.492638 8.354773 7.056973 8.145712 12.983414 14.422700 3.831457 3.850163 15.186490 16.435411 2.528735 2.531032 16.784861 0.000000 4.591046 5.198346 6.791332 9.941028 8.763960 11.013673 7.826435 12.247599 13.361330 7.463081 5.479004 13.538182 14.373916 14.671360 15.447946 2.820832 2.204993 15.591163 1.106543 10.499715 9.657974 9.269703 8.289426 10.661911 11.432470 8.520896 7.442909 11.997992 12.691064 8.405702 6.958124 7.820314 12.891872 14.414165 3.212076 2.660334 14.927631 16.261972 3.112617 2.555815 16.500081 1.786950 0.000000 4.589618 4.178040 6.170273 8.849439 7.854911 9.941077 6.929526 11.049159 12.193636 7.146306 4.829201 12.316738 13.297440 13.492071 14.395264 2.805802 2.199881 14.489694 1.105875 9.436135 8.412127 8.533574 7.368558 9.584982 10.496915 7.663619 6.343739 10.682005 11.511105 8.022372 6.859679 7.587699 11.598626 13.389835 2.635878 3.188573 13.721377 15.267284 2.543548 3.111692 15.422211 1.786697 1.788859 0.000000 0.8651290 0.0750065 0.0725939 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 10758 LenP2D= 32681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.14D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1151.17342338249 -1151.04305111259 0.130372269900 -1151.45421819876 -0.411167086167 -1151.38286426897 0.071353929786 -1151.58310356045 -0.200239291477 -1151.63894085559 -0.055837295135 -1151.64020772462 -0.001266869035 -1151.64064284909 -0.000435124467 -1151.64064647218 -0.000003623096 -1151.64073061880 -0.000084146615 -1151.64072991255 0.000000706248 -1151.64073106347 -0.000001150916 -1151.64073112724 -0.000000063775 -1151.64073113858 -0.000000011337 -1151.64073114009 -0.000000001516 -1151.64073114012 -0.000000000030 -1151.64073114013 -0.000000000003 -1151.64073114 17 1.147350252447e+03 -5.546772994038e+03 1.823504049182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50644145e-01 -6.79263350e-01 4.27670283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 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 1 1 0.003319716 -0.011778620 0.033927902 -0.011694673 0.043058052 -0.064961291 -0.008950916 -0.009429553 0.004513403 0.000601469 0.002439370 0.002756843 0.002262606 0.001256142 -0.001766347 0.002338259 -0.001342590 -0.002289896 0.009183786 0.003194501 -0.005414617 -0.001643671 -0.002354524 -0.005222952 0.004492414 -0.006482593 -0.009070290 0.003279075 -0.001960586 -0.000625847 -0.001991551 -0.039749976 0.037095134 0.001827553 0.002581277 -0.001354411 0.000408350 -0.002635467 0.001683472 -0.002152852 0.010822879 -0.001778561 -0.005944605 -0.005735915 0.007533430 0.001395698 0.015956571 -0.008657668 0.009573611 -0.003726601 -0.003801496 -0.008048679 0.004078985 0.003968224 0.004886132 0.001111920 -0.002796766 -0.000668687 -0.002023571 0.000833104 0.000160895 0.001174725 -0.000324192 -0.000675230 -0.002553532 0.000636688 0.000883752 -0.001152404 -0.002111557 0.000161129 0.000199331 -0.001105829 -0.000323640 -0.001299335 0.000140719 0.000109595 0.002163234 0.001851330 -0.000396335 -0.001555329 0.008553893 0.001688933 0.001785455 0.001569362 0.001037012 -0.000232126 0.002621965 -0.001244738 0.001138355 -0.003578933 -0.000597869 0.001373570 0.000924073 0.000537783 0.000707591 0.001035691 0.003567096 0.002393062 -0.004368612 0.001761195 -0.006121404 0.000295930 0.000035678 -0.005860717 0.004067672 0.001442213 -0.001790269 0.000284563 -0.001545564 0.004846408 -0.001038630 -0.003319342 -0.002625414 0.003182488 -0.002171627 0.001989315 0.001725528 -0.001621310 0.000851610 0.000124308 -0.004835305 0.002330976 0.002198790 0.005652226 -0.001977486 -0.001517357 0.000517442 0.004864005 0.005079076 -0.003297023 0.002070680 -0.004818333 0.064961291 0.009683885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.65434917719 -1151.65443025914 -0.000081081946 -1151.65451599359 -0.000085734453 -1151.65451548474 0.000000508854 -1151.65451638250 -0.000000897768 -1151.65451647043 -0.000000087923 -1151.65451653766 -0.000000067228 -1151.65451654209 -0.000000004438 -1151.65451654242 -0.000000000330 -1151.65451654245 -0.000000000025 -1151.65451654 10 1.146541619491e+03 -5.514155351944e+03 1.807676049713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.079360 -18.741782 -14.039439 -10.010575 -9.935250 -9.934400 -9.915780 -9.911599 -9.903769 -9.903542 -9.902344 -9.901218 -9.900859 -9.898993 -9.898354 -9.897882 -9.895721 -9.889979 -9.879949 -7.680597 -5.703452 -5.698661 -5.690652 -0.954219 -0.861922 -0.774641 -0.734656 -0.725582 -0.704421 -0.674816 -0.670132 -0.662798 -0.648068 -0.618761 -0.583903 -0.558721 -0.542285 -0.526731 -0.520232 -0.515382 -0.488683 -0.455262 -0.446532 -0.430418 -0.421671 -0.416653 -0.409945 -0.404597 -0.398130 -0.378662 -0.374879 -0.370717 -0.369409 -0.368300 -0.359862 -0.356718 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57.371246 57.383742 57.381685 80.072120 105.845458 495.249777 1.146541619491D+03 PT4659.100S 2017-10-10T22:07:48.000+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 S O 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 H H 0.148976 -0.201885 -0.082324 -0.356107 -0.357944 -0.401088 -0.435965 -0.577340 0.513876 -0.640381 -0.079303 -0.422024 -0.429873 -0.233952 -0.232426 -0.653438 -0.306077 -0.249449 -0.689046 0.192331 0.205941 0.202024 0.228828 0.221424 0.216735 0.219844 0.256244 0.211363 0.208711 0.229589 0.254049 0.247913 0.239604 0.238150 0.291970 0.254571 0.226783 0.226135 0.221393 0.209337 0.230954 0.222325 0.210980 0.218571 0.00000 -9.93440 -9.91578 -9.91160 -9.90377 -9.90354 -9.90234 -9.90122 -9.90086 -9.89899 -9.89835 -9.89788 -9.89572 -9.88998 -9.87995 -7.68060 -5.70345 -5.69866 -5.69065 -0.95422 -0.86192 -0.77464 -0.73466 -0.72558 -0.70442 -0.67482 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74106 1.22732 0.97818 1.00762 1.07609 0.85557 1.79552 1.80071 1.79871 0.21143 0.21087 0.21118 0.66004 0.72366 0.69766 0.55046 0.69151 0.66312 1.13252 0.85919 0.97207 0.86139 1.20528 1.11001 1.06287 0.41274 0.34443 0.28518 1.15918 0.83113 0.81985 0.67781 1.02084 1.04411 1.01341 0.18950 0.16239 0.16315 1.17430 0.81424 0.72273 0.62295 0.86019 0.90832 0.88662 0.04177 0.17115 0.14395 1.17430 0.81421 0.72532 0.61596 0.85327 0.91736 0.88780 0.03613 0.18985 0.14405 1.17433 0.81420 0.72578 0.62033 0.84892 0.91486 0.88279 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0.244555 0.231832 0.229806 0.287667 0.244555 0.223072 0.222333 0.235183 0.206051 0.226751 0.219011 0.205676 0.218649 0.00000 -3.38085440e-01 -7.83521957e-01 3.22285152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8593 -1.9915 0.8192 2.3185 -125.7379 -114.8568 -126.4136 -1.6937 -1.4995 -2.8654 -3.4018 7.4793 -4.0775 -1.6937 -1.4995 -2.8654 -136.2989 -14.0059 -59.5217 -63.8429 33.2606 24.5016 -53.9657 -9.2681 -12.8164 12.9837 -17158.2417 -1116.8426 -828.8769 -163.2660 -802.8049 -291.5209 92.0214 -424.4303 98.5997 -2986.6193 -3228.9932 -320.3026 30.3644 -91.6675 -83.6559 0 -1151.6545165 8.99E-9 1.334E-5 -2.5291755,5.5606817,-3.0315062,-1.2592496,-1.1148724,-2.1303758 C01 [X(C16H25N1O1S1)] -0.3380854 -0.783522 0.3222852 @ 0.000028955 0.000005663 0.000037672 0.000014269 -0.000018914 0.000036567 -0.000025686 -0.000018954 0.000039383 0.000002020 0.000003374 0.000013350 -0.000001942 -0.000003792 -0.000013710 0.000006287 -0.000000430 -0.000010198 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0.000003600 -0.000004549 0.000002001 -0.000005988 0.000000489 -0.000003843 -0.000005476 0.000011092 -0.000003574 0.000011953 0.000005851 -0.000001293 0.000005596 -0.000002700 -0.000003579 -0.000003298 0.000001412 -0.000003666 0.000001869 -0.000000171 -0.000000164 -0.000000729 0.000005283 -0.000006627 0.000001947 -0.000001565 0.000000380 -0.000009017 -0.000008890 0.000003849 0.000004415 0.000006975 -0.000002781 0.000010633 -0.000007743 254.2422999999999 AuxInfo=1/0/N:19,10,17,18,4,14,15,6,5,12,13,8,7,16,9,11,3,2,1/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,15.3,16.3,18.1/rA:44SO1NCCCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s3;s1s2s3;s9;s9;s12;s13;s1;s16;s14s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000185252 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:19,10,17,18,4,14,15,6,5,12,13,8,7,16,9,11,3,2,1/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,15.3,16.3,18.1/rA:44SO1NCCCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s3;s1s2s3;s9;s9;s12;s13;s1;s16;s14s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24901.inp" -scrdir="/scratch/" chk=000185252-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185252 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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| 0.000213 0.000044 0.082739 0.025966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.2831831951 248 568 248 76 76 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 44 44 44 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 0 254.2422999999999 AuxInfo=1/0/N:19,10,17,18,4,14,15,6,5,12,13,8,7,16,9,11,3,2,1/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,15.3,16.3,18.1/rA:44SO1NCCCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s3;s1s2s3;s9;s9;s12;s13;s1;s16;s14s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766899 0.000000 2.757431 2.340241 0.000000 6.433957 4.752641 3.893027 0.000000 4.982304 3.692018 2.531942 1.545181 0.000000 7.465488 5.917010 5.105751 1.544626 2.574672 0.000000 4.163373 2.815094 1.484198 2.559385 1.546140 3.945544 0.000000 8.890726 7.115870 6.444158 2.580155 3.962825 1.554454 5.139425 0.000000 9.979226 8.325051 7.663297 3.935144 5.132712 2.558085 6.462136 1.521641 0.000000 2.999796 3.686741 1.472795 4.619311 3.228190 5.663237 2.535275 7.052787 8.171023 0.000000 1.890671 1.262292 1.380354 4.735692 3.417284 5.898914 2.460172 7.228235 8.418283 2.511195 0.000000 10.466167 8.692895 8.357491 4.770518 5.865593 3.402979 7.215981 2.557708 1.419214 8.988509 8.928954 0.000000 10.719915 9.314889 8.361104 4.771252 5.868443 3.400717 7.218270 2.558418 1.419273 8.648868 9.253297 2.436753 0.000000 11.584575 9.935328 9.572406 6.085188 7.086997 4.635620 8.500605 3.860473 2.465145 10.116801 10.137653 1.413276 2.819786 0.000000 11.814965 10.485316 9.575594 6.085775 7.089382 4.633962 8.502573 3.860932 2.465147 9.815491 10.425238 2.819711 1.413294 2.443254 0.000000 1.893487 2.899783 4.129529 7.429532 6.121534 8.461934 5.285521 9.799864 10.890381 4.767337 2.836580 11.189536 11.798467 12.317474 12.874642 0.000000 2.864519 3.467843 4.774858 8.129108 6.934698 9.324499 5.836364 10.565683 11.772527 5.456021 3.556146 12.124557 12.713716 13.328411 13.867951 1.537268 0.000000 12.220649 10.771063 10.131975 6.651746 7.631084 5.147223 9.081378 4.374929 2.853831 10.498679 10.833461 2.450297 2.450361 1.414302 1.414319 13.119623 14.158108 0.000000 4.263376 4.450836 6.138532 9.196078 8.097088 10.345768 7.067741 11.520000 12.697873 6.935544 4.840953 12.917124 13.731811 14.104045 14.855751 2.545752 1.546333 15.033402 0.000000 6.879527 5.330327 4.174887 1.110800 2.184671 2.179471 2.786220 2.806298 4.222526 4.725120 5.200097 5.275451 4.848717 6.573178 6.234974 7.994569 8.566954 6.986308 9.706984 0.000000 6.590294 4.502052 4.172159 1.109829 2.180156 2.179408 2.785347 2.803472 4.219259 5.168647 4.771130 4.844058 5.273222 6.230257 6.570369 7.330340 7.922420 6.982395 8.856638 1.777434 0.000000 5.136011 4.420283 2.786896 2.180516 1.108882 2.801566 2.189341 4.253135 5.253620 2.942613 3.864818 6.103325 5.742368 7.209526 6.905822 6.520403 7.416348 7.567657 8.676057 2.542213 3.095388 0.000000 4.731998 3.357868 2.769771 2.183986 1.107200 2.819547 2.172464 4.263293 5.268604 3.606235 3.250114 5.753332 6.124264 6.919564 7.231750 5.674328 6.644171 7.586661 7.695626 3.100665 2.529901 1.781548 0.000000 7.316047 5.734857 5.241618 2.183533 2.807198 1.108371 4.244317 2.184058 2.783634 5.895781 5.820876 3.170963 3.788067 4.340328 4.810868 8.163079 9.132411 5.043666 10.057901 3.097470 2.538764 3.125696 2.597683 0.000000 7.581788 6.407938 5.247877 2.185347 2.814651 1.108740 4.248087 2.184016 2.784790 5.516371 6.180790 3.793375 3.168076 4.816007 4.339288 8.767600 9.699664 5.046131 10.816456 2.538081 3.098476 2.585224 3.159554 1.774390 0.000000 4.815238 3.708612 2.110265 2.800932 2.189680 4.242159 1.108523 5.266736 6.649331 2.712311 3.262020 7.567513 7.276415 8.863610 8.615759 6.048737 6.428186 9.335297 7.718145 2.568136 3.125919 2.548638 3.094812 4.785385 4.444348 0.000000 4.377636 2.347407 2.095235 2.804260 2.181871 4.243831 1.103089 5.269949 6.650505 3.423221 2.505548 7.273699 7.570802 8.612232 8.865267 5.121581 5.525595 9.333894 6.601538 3.133181 2.573691 3.099754 2.511636 4.441186 4.789012 1.791674 0.000000 8.983227 6.930469 6.596448 2.793019 4.232475 2.176580 5.236564 1.107906 2.168338 7.404923 7.230638 2.707988 3.418043 4.100435 4.601615 9.703544 10.386377 4.878253 11.230183 3.118593 2.558234 4.770273 4.431402 2.528306 3.089945 5.429295 5.131900 0.000000 9.203001 7.500093 6.603061 2.796175 4.238909 2.177583 5.241406 1.108165 2.168603 7.107177 7.525795 3.416461 2.711023 4.600849 4.102876 10.220196 10.891508 4.879106 11.917796 2.564190 3.117672 4.435221 4.784636 3.090643 2.528326 5.132293 5.438389 1.779506 0.000000 4.044735 4.429108 2.104165 4.426006 3.270179 5.496502 2.600692 6.772130 7.923950 1.103417 3.368570 8.882267 8.289784 10.021637 9.499073 5.773565 6.323193 10.305227 7.812074 4.278791 5.074400 2.856930 3.943943 5.929361 5.269936 2.330841 3.590326 7.194806 6.661829 0.000000 2.591879 3.962662 2.127348 5.667306 4.281700 6.755763 3.403780 8.135894 9.271294 1.103531 2.724855 10.075053 9.748574 11.204840 10.911454 4.410125 4.955525 11.594456 6.487059 5.741431 6.140865 4.044924 4.585948 6.963430 6.619022 3.514345 4.130436 8.452859 8.172188 1.787424 0.000000 3.244060 4.158008 2.152943 4.744148 3.284104 5.522136 3.095129 6.998760 7.955718 1.106892 3.007537 8.723329 8.360686 9.750554 9.426662 5.042630 5.976851 10.076759 7.410717 4.980817 5.416283 2.749221 3.479483 5.644552 5.234076 3.435768 4.035569 7.451783 7.146249 1.794865 1.793016 0.000000 10.113977 8.160544 8.109325 4.643114 5.711021 3.474959 6.970835 2.758367 2.177863 8.897848 8.536701 1.097542 3.432428 2.177085 3.917233 10.671014 11.568050 3.442484 12.261643 5.281075 4.488374 6.129981 5.478172 3.050597 4.124969 7.420113 6.877119 2.502090 3.739772 8.882990 9.955976 8.692541 0.000000 10.577344 9.303534 8.116465 4.644910 5.716752 3.471512 6.975529 2.759858 2.178173 8.277046 9.131792 3.432613 1.097629 3.917392 2.177046 11.782112 12.645149 3.442537 13.748996 4.494148 5.280539 5.474130 6.153461 4.118263 3.043819 6.882357 7.426814 3.743073 2.507412 7.796899 9.359612 8.033249 4.340817 0.000000 2.436018 2.351195 4.062081 6.896620 5.688922 7.863942 4.992746 9.150185 10.207553 4.958017 2.694055 10.407545 11.195144 11.529890 12.247396 1.103422 2.190032 12.405776 2.826043 7.564484 6.696064 6.217640 5.114293 7.477929 8.267230 5.877610 4.688297 8.979068 9.649530 5.947819 4.839701 5.185840 9.824743 11.262558 0.000000 2.423103 3.887492 4.958279 8.252462 6.887839 9.177912 6.184455 10.565027 11.571433 5.405309 3.735885 11.818368 12.448308 12.877173 13.459190 1.103996 2.207456 13.663307 2.833938 8.862437 8.210966 7.189794 6.360680 8.806277 9.420082 6.971017 6.103997 10.511230 11.033348 6.461489 4.981395 5.511337 11.313278 12.459299 1.806080 0.000000 12.081627 10.372687 10.214413 6.843328 7.786426 5.442308 9.184019 4.734384 3.454513 10.832055 10.662589 2.177923 3.915901 1.096136 3.438087 12.682120 13.714922 2.179631 14.393378 7.423973 6.880209 7.977793 7.495541 4.985974 5.709241 9.631606 9.217246 4.801590 5.549516 10.818236 11.903108 10.447502 2.503737 5.013501 11.838187 13.202469 0.000000 12.472523 11.295040 10.220065 6.844552 7.790608 5.440078 9.187583 4.735275 3.454686 10.327502 11.145285 3.915887 2.178135 3.438031 1.096197 13.631328 14.635926 2.179522 15.681295 6.885781 7.421973 7.484955 8.002918 5.702860 4.983454 9.223202 9.634847 5.551161 4.805150 9.944629 11.408324 9.904962 5.013403 2.503857 13.057499 14.197911 4.346118 0.000000 3.033041 2.944667 4.282453 7.479167 6.398208 8.768135 5.173566 9.927760 11.207591 5.120054 3.157729 11.613490 12.165131 12.872500 13.373638 2.161645 1.105559 13.705522 2.184514 7.841938 7.209529 6.964396 6.223545 8.664667 9.200054 5.683201 4.759791 9.705595 10.189469 5.867577 4.714338 5.795311 11.054202 12.065362 2.501836 3.101153 13.296832 14.149620 0.000000 3.025922 4.260280 5.124178 8.731951 7.474998 9.957325 6.311605 11.235599 12.458084 5.541046 4.071123 12.892992 13.323102 14.095609 14.491133 2.177442 1.106778 14.856659 2.188027 9.081199 8.619409 7.837912 7.280896 9.833698 10.244134 6.780905 6.136191 11.127036 11.494038 6.368174 4.843615 6.086109 12.396114 13.181912 3.099924 2.557354 14.531114 15.207770 1.780280 0.000000 13.146224 11.760446 11.130260 7.721906 8.650209 6.204238 10.121879 5.470752 3.949684 11.457348 11.814328 3.444483 3.444481 2.182496 2.182423 14.037461 15.118719 1.095856 15.976374 8.064665 8.060649 8.544769 8.564540 6.047558 6.050172 10.391268 10.389253 5.954437 5.955340 11.279330 12.546355 10.981504 4.348394 4.348314 13.317667 14.537398 2.514198 2.513841 14.700368 15.819349 0.000000 5.059735 5.143858 6.769909 9.814030 8.784124 11.044163 7.637744 12.156838 13.396325 7.562209 5.549196 13.652361 14.440328 14.880033 15.608055 3.509185 2.197076 15.817700 1.105162 10.244014 9.426271 9.392359 8.473491 10.823397 11.544657 8.180980 7.116968 11.825626 12.492637 8.354773 7.056973 8.145711 12.983413 14.422700 3.831456 3.850163 15.186490 16.435411 2.528735 2.531032 16.784860 0.000000 4.591046 5.198346 6.791332 9.941028 8.763960 11.013673 7.826435 12.247600 13.361331 7.463081 5.479004 13.538182 14.373916 14.671360 15.447946 2.820831 2.204993 15.591163 1.106543 10.499715 9.657975 9.269702 8.289426 10.661911 11.432471 8.520896 7.442909 11.997992 12.691064 8.405702 6.958124 7.820313 12.891872 14.414166 3.212076 2.660334 14.927631 16.261972 3.112617 2.555816 16.500081 1.786949 0.000000 4.589618 4.178040 6.170273 8.849438 7.854910 9.941077 6.929525 11.049159 12.193636 7.146305 4.829200 12.316737 13.297440 13.492071 14.395264 2.805802 2.199881 14.489694 1.105875 9.436134 8.412126 8.533573 7.368557 9.584981 10.496915 7.663617 6.343739 10.682004 11.511104 8.022371 6.859678 7.587698 11.598626 13.389835 2.635877 3.188573 13.721377 15.267283 2.543547 3.111692 15.422210 1.786696 1.788859 0.000000 C16H25NOS 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 0 254.2422999999999 AuxInfo=1/0/N:19,10,17,18,4,14,15,6,5,12,13,8,7,16,9,11,3,2,1/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,15.3,16.3,18.1/rA:44SO1NCCCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s3;s1s2s3;s9;s9;s12;s13;s1;s16;s14s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8651291 0.0750065 0.0725939 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= 14196 NPrTT= 69851 LenC2= 10758 LenP2D= 32681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.14D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1151.19522905600 -1150.89490937661 0.300319679389 -1151.42860002807 -0.533690651456 -1151.41464162195 0.013958406114 -1151.58576324157 -0.171121619612 -1151.64885064348 -0.063087401912 -1151.65376614702 -0.004915503545 -1151.65443492607 -0.000668779041 -1151.65448892865 -0.000054002581 -1151.65449540004 -0.000006471397 -1151.65449824277 -0.000002842727 -1151.65449834019 -0.000000097421 -1151.65449845792 -0.000000117727 -1151.65449864412 -0.000000186200 -1151.65449866445 -0.000000020335 -1151.65449866676 -0.000000002304 -1151.65449866688 -0.000000000121 -1151.65449866689 -0.000000000008 -1151.65449867 18 1.146541426982e+03 -5.514154508747e+03 1.807675399903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411106. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.05D+02 7.05D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.30D+02 3.43D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.21D-01 4.90D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.58D-05 7.44D-04. 64 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.25D-09 9.01D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.57D-13 5.24D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.16D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.012 -18.228 192.917 -11.566 0.667 149.633 363.254 -27.752 384.186 -19.957 14.320 268.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2890.700S 2017-10-10T22:20:06.000+02:00 -88.07938 -18.74178 -14.03945 -10.01059 -9.93525 -9.93440 -9.91579 -9.91161 -9.90378 -9.90355 -9.90235 -9.90123 -9.90087 -9.89900 -9.89836 -9.89789 -9.89573 -9.88998 -9.87994 -7.68061 -5.70347 -5.69868 -5.69067 -0.95422 -0.86193 -0.77464 -0.73466 -0.72558 -0.70442 -0.67482 -0.67014 -0.66280 -0.64807 -0.61876 -0.58391 -0.55872 -0.54229 -0.52674 -0.52023 -0.51539 -0.48868 -0.45526 -0.44654 -0.43042 -0.42167 -0.41666 -0.40995 -0.40460 -0.39813 -0.37866 -0.37488 -0.37072 -0.36941 -0.36830 -0.35987 -0.35672 -0.35028 -0.34273 -0.33283 -0.32905 -0.32748 -0.31631 -0.30757 -0.30290 -0.29886 -0.29505 -0.29158 -0.28550 -0.28284 -0.28278 -0.27513 -0.22249 -0.21556 -0.21282 -0.20855 -0.19930 -0.03484 -0.03310 -0.01397 0.00586 0.02388 0.07448 0.07947 0.08088 0.09300 0.09368 0.10171 0.10441 0.10786 0.11893 0.12058 0.12953 0.13120 0.13340 0.13639 0.13943 0.14655 0.14987 0.15550 0.16248 0.16509 0.16980 0.17063 0.17486 0.18001 0.18358 0.18458 0.19021 0.19425 0.20032 0.20339 0.21119 0.21332 0.22073 0.22803 0.23032 0.23487 0.23858 0.24667 0.25557 0.26544 0.26662 0.27139 0.28306 0.28521 0.28658 0.28910 0.29903 0.30090 0.30879 0.31218 0.31725 0.31916 0.32393 0.32697 0.33322 0.34836 0.35144 0.36014 0.36756 0.37395 0.37897 0.38245 0.39236 0.39697 0.40350 0.40693 0.40982 0.41988 0.42523 0.43391 0.43653 0.44048 0.44477 0.45783 0.46503 0.46883 0.48131 0.49845 0.50286 0.50624 0.52723 0.53629 0.55252 0.57873 0.60146 0.61467 0.61616 0.62731 0.63670 0.64137 0.65464 0.65778 0.66705 0.70556 0.72516 0.74138 0.75002 0.76390 0.79712 0.80344 0.84329 0.85406 0.86499 0.86921 0.88910 0.91647 0.92120 0.92716 0.94298 0.95731 0.97366 0.99164 0.99500 1.00105 1.01943 1.02240 1.04120 1.04635 1.05596 1.06510 1.07161 1.08209 1.09077 1.09788 1.10621 1.11301 1.12645 1.13390 1.15537 1.15977 1.16875 1.18464 1.20763 1.22554 1.23863 1.28262 1.29825 1.33251 1.35075 1.38647 1.42744 1.48796 1.53007 1.69062 5.15253 5.16079 5.29248 7.45605 22.33066 22.39357 22.49562 22.50642 22.53533 22.54967 22.55632 22.58852 22.60975 22.63399 22.65836 22.66275 22.67765 22.67777 22.68483 22.78025 31.49863 41.54747 191.70903 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 S O 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 H H 0.099266 -0.245624 -0.081368 -0.346215 -0.358215 -0.395036 -0.428322 -0.567053 0.503948 -0.627302 -0.024461 -0.413899 -0.414698 -0.228773 -0.229116 -0.627967 -0.306047 -0.244134 -0.675497 0.187018 0.202048 0.200415 0.223779 0.217473 0.211231 0.215698 0.263018 0.208154 0.205252 0.227114 0.254351 0.244529 0.231817 0.229798 0.287666 0.244544 0.223051 0.222331 0.235166 0.206045 0.226773 0.218991 0.205641 0.218609 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 S O N C C C C C C C C C C C C C C C C 0.099266 -0.245624 -0.081368 0.042851 0.065979 0.033669 0.050394 -0.153647 0.503948 0.098692 -0.024461 -0.182082 -0.184900 -0.005722 -0.006785 -0.095757 0.135163 -0.017361 -0.032255 0.00000 3.47163834e-01 -8.42814769e-01 3.37655789e-02 2.65011897e+02 -1.82275611e+01 1.92917445e+02 -1.15662279e+01 6.67100649e-01 1.49632744e+02 -4.9781 -0.0018 -0.0007 -0.0007 4.0038 7.1534 12.7492 16.0636 25.0092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5629 15.9974 24.9947 32.1521 40.3980 44.9050 60.3651 70.3452 76.4404 101.9073 110.6521 123.5445 127.6047 148.0518 208.2031 220.1882 227.0546 233.9397 258.5240 292.5316 323.9456 334.9649 373.0822 391.7130 403.1721 406.8976 431.7603 511.2380 528.1705 586.1602 618.0731 619.0393 658.2280 685.1707 705.1824 728.1616 733.4442 755.4942 759.5353 809.4862 823.5045 845.3145 852.8166 889.4787 897.1685 916.0678 945.2658 975.0255 989.7749 992.2870 999.1464 1026.1570 1035.7515 1042.4162 1051.8025 1065.9779 1067.2910 1073.6215 1079.1774 1102.2653 1107.6664 1109.9475 1135.6412 1171.4690 1186.0834 1214.0980 1216.1148 1226.3073 1226.9762 1246.2188 1254.3187 1273.4726 1286.4445 1288.8751 1291.4070 1293.0029 1326.9191 1327.4363 1329.2268 1349.9030 1356.7101 1374.1771 1382.4952 1387.0499 1423.4126 1440.2293 1443.9801 1455.6468 1464.4744 1466.2622 1470.7101 1472.0227 1477.1002 1478.1036 1483.7493 1483.9970 1487.3463 1488.4994 1593.0088 1614.5346 1621.5892 2952.5341 2968.8065 2972.5140 2975.0872 2976.0031 2979.2265 2983.1330 2996.7036 2997.2758 3017.3490 3022.4973 3037.2466 3046.4079 3050.4232 3059.6969 3074.5201 3077.7572 3080.9402 3091.6421 3103.9775 3112.4611 3113.8463 3130.1805 3141.9348 3160.9867 4.2824 3.7022 3.7029 4.3824 3.9682 2.7800 2.9854 5.0601 1.7970 1.3850 1.7993 3.2182 2.3705 4.1219 2.5330 3.0577 1.2618 3.4290 2.6755 4.2422 3.9445 2.3340 4.7480 2.6277 2.8161 4.0101 7.7506 3.4236 3.9136 4.3785 6.3554 10.3665 5.1531 4.9725 1.7360 1.1144 1.0691 1.1488 1.9550 3.8047 1.3244 1.2296 1.2493 3.5626 1.9539 1.4854 1.3994 1.3878 6.2402 1.4404 3.5366 2.3140 3.1205 2.8830 1.5221 1.6355 4.0199 2.5432 1.3088 1.5255 2.0734 1.3173 1.5302 1.0520 1.1140 1.8980 2.3679 1.3185 1.3552 2.1075 1.2073 1.3883 1.3089 1.1493 1.2041 1.1057 1.2522 1.4060 1.4013 1.5559 1.7027 1.5402 7.8437 1.2048 1.1051 2.1815 1.1633 1.0882 1.0686 1.0979 1.0629 1.0522 1.0431 1.1095 2.2516 1.0679 1.0951 1.0848 6.0434 6.1995 8.2599 1.0593 1.0588 1.0448 1.0355 1.0525 1.0594 1.0671 1.0958 1.0609 1.1009 1.0579 1.1016 1.1000 1.1039 1.0984 1.1007 1.1000 1.0993 1.1008 1.1069 1.0870 1.0869 1.0906 1.0958 1.1015 0.0004 0.0006 0.0014 0.0027 0.0038 0.0033 0.0064 0.0148 0.0062 0.0085 0.0130 0.0289 0.0227 0.0532 0.0647 0.0873 0.0383 0.1106 0.1054 0.2139 0.2439 0.1543 0.3894 0.2376 0.2697 0.3912 0.8513 0.5272 0.6432 0.8864 1.4305 2.3406 1.3154 1.3754 0.5086 0.3481 0.3389 0.3863 0.6645 1.4689 0.5292 0.5177 0.5353 1.6607 0.9266 0.7344 0.7367 0.7773 3.6018 0.8356 2.0802 1.4356 1.9723 1.8457 0.9921 1.0949 2.6979 1.7272 0.8981 1.0920 1.4988 0.9562 1.1627 0.8506 0.9233 1.6483 2.0633 1.1682 1.2020 1.9285 1.1191 1.3265 1.2763 1.1249 1.1832 1.0891 1.2990 1.4597 1.4587 1.6704 1.8466 1.7136 8.8328 1.3657 1.3192 2.6661 1.4291 1.3585 1.3503 1.3907 1.3546 1.3433 1.3409 1.4282 2.9206 1.3856 1.4273 1.4161 9.0358 9.5215 12.7970 5.4406 5.4985 5.4390 5.4000 5.4922 5.5403 5.5951 5.7980 5.6154 5.9054 5.6942 5.9872 6.0148 6.0521 6.0587 6.1301 6.1394 6.1478 6.1991 6.2837 6.2042 6.2090 6.2961 6.3733 6.4843 0.0856 0.0286 0.1046 0.0843 1.3878 2.0137 1.7450 1.6385 0.1881 0.5922 0.3889 0.5263 0.2558 0.4549 2.0684 2.0523 0.8239 1.3925 2.2091 3.6309 19.2092 0.1228 2.2135 9.6667 0.0088 8.7711 1.0729 5.8391 12.7644 3.5802 0.0608 8.0717 35.1282 16.4643 52.1755 7.7169 9.3785 1.1747 47.4432 4.6598 1.2762 2.8892 0.0096 23.7898 15.7239 0.7032 4.5886 0.0393 0.0500 0.1556 3.7245 8.3946 5.5622 4.6967 5.0669 163.0651 10.2791 1.1578 11.3475 65.3388 3.6952 0.5622 56.4262 0.0638 0.2645 3.0452 0.6184 2.1425 5.6532 77.6816 3.9129 65.5530 1.3066 11.6257 25.1147 2.8857 0.0962 7.0536 5.4069 6.0702 19.1084 39.3524 0.0995 10.1825 18.3136 6.3722 15.4170 9.5327 1.4506 4.1185 1.7147 21.4016 12.3922 3.3084 21.7713 13.5576 13.3470 55.9763 1.4766 13.7920 246.0177 17.6909 0.1537 13.9369 45.4400 15.0562 67.4998 82.8184 10.2759 16.0599 0.3598 27.7740 3.3854 0.7637 90.3120 23.3626 45.4336 47.8824 17.3424 23.3866 15.4717 9.7138 9.0690 10.8336 47.4767 25.0668 16 8 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 1 1 -0.02 0.00 -0.01 -0.07 0.05 0.00 0.02 0.09 -0.03 0.01 0.12 -0.03 0.02 0.11 -0.03 0.03 0.07 -0.02 0.01 0.12 -0.03 0.02 0.07 -0.01 0.04 0.00 0.00 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