Gaussian 09 GINC-KIMIK2151 CBGUSER 000006663 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18279.inp" -scrdir="/scratch/" chk=000006663.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006663 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 3 5 7 8 4 6 9 10 4 17 18 19 20 6 11 12 21 22 23 24 25 26 27 28 29 30 31 32 13 33 14 34 14 15 35 16 36 37 38 39 40 1.5449 1.534 1.5447 1.5474 1.5449 1.534 1.5449 1.5474 1.5194 1.0978 1.0973 1.0977 1.0973 1.4169 1.4131 1.4131 1.096 1.0965 1.0955 1.095 1.0967 1.0964 1.0964 1.0954 1.096 1.0951 1.0965 1.0965 1.3935 1.0876 1.3935 1.087 1.3849 1.491 1.0866 1.5267 1.0973 1.0973 1.0954 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 4 4 4 6 6 9 1 1 1 4 4 17 2 2 2 3 3 19 1 1 6 2 2 5 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 5 5 13 6 6 14 11 11 14 12 12 13 13 13 13 16 16 36 15 15 15 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 8 7 8 8 6 9 10 9 10 10 4 17 18 17 18 18 3 19 20 19 20 20 6 11 11 5 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 14 15 15 13 35 35 16 36 37 36 37 37 38 39 40 39 40 40 111.6371 109.8824 106.3789 108.696 111.8855 108.2919 111.6406 109.8756 106.3851 108.69 111.8818 108.299 112.0 110.1512 110.3281 109.181 109.246 105.7339 112.0005 110.1492 110.3222 109.1896 109.2483 105.7302 122.3918 119.0986 118.485 122.3964 119.1008 118.4781 111.1458 111.5482 112.0052 107.2078 107.8427 106.8398 112.5825 110.9103 111.1778 106.6305 107.5449 107.7459 111.544 112.0041 111.1445 106.8502 107.2054 107.8418 112.5435 110.9185 111.1762 106.6613 107.5467 107.7483 121.7999 119.9232 118.2762 121.803 120.6642 117.5315 119.6876 120.1369 120.1753 119.6902 119.3642 120.9456 112.3722 109.9423 110.0055 109.3319 109.3661 105.5956 111.181 110.1895 111.1992 108.1179 107.9146 108.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 1 1 1 17 17 17 18 18 18 1 1 11 11 1 1 6 6 2 2 5 5 5 5 33 33 6 6 34 34 11 11 15 15 11 11 11 14 14 14 13 13 13 36 36 36 37 37 37 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 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 17 18 4 17 18 4 17 18 6 11 6 11 6 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 5 12 5 12 5 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 19 20 2 19 20 2 19 20 2 12 2 12 13 33 13 33 14 34 14 34 14 15 14 15 13 35 13 35 12 35 12 35 16 36 37 16 36 37 38 39 40 38 39 40 38 39 40 -45.3871 -167.1042 76.5375 75.2875 -46.4295 -162.7879 -167.7013 70.5816 -45.7767 15.4344 -166.3982 -105.9307 72.2367 134.5303 -47.3023 53.7629 173.3513 -66.9443 176.1967 -64.2149 55.4895 -62.0458 57.5426 177.2469 -171.1688 -51.7808 68.0831 66.6742 -173.9378 -54.0739 -53.1021 66.2859 -173.8502 -45.3629 -167.0899 76.5609 75.3018 -46.4252 -162.7744 -167.6787 70.5943 -45.7549 15.4108 -166.4248 -105.944 72.2204 134.5144 -47.3212 173.3452 -66.941 53.7635 -64.2249 55.4889 176.1934 57.5288 177.2426 -62.0529 -171.3208 -51.9141 67.9572 66.5161 -174.0772 -54.2059 -53.2552 66.1515 -173.9772 62.3899 -175.3342 -60.1466 -175.338 -53.0621 62.1254 -60.1521 62.1238 177.3113 -0.7958 -178.9711 -178.974 2.8507 179.7471 -0.5575 -2.0135 177.682 179.7684 -0.6427 -1.9948 177.5941 0.1714 -179.6827 -179.529 0.617 0.1526 -179.7906 -179.4486 0.6081 0.7777 -179.28 -179.3683 0.574 90.0032 -147.9804 -32.1021 -89.8501 32.1663 148.0445 -60.1444 179.9993 60.1286 177.4932 57.6369 -62.2338 62.3231 -57.5332 -177.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9825 LenP2D= 32418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00230 0.00241 0.00265 0.00361 0.00413 0.00663 0.00804 0.00979 0.01187 0.01466 0.01671 0.02031 0.02042 0.02073 0.02197 0.02223 0.02867 0.03421 0.04226 0.04235 0.04801 0.05040 0.05063 0.05121 0.05262 0.05281 0.05358 0.05391 0.05445 0.05482 0.05499 0.05544 0.05547 0.05553 0.05602 0.05618 0.06868 0.07278 0.08022 0.08344 0.08430 0.09335 0.10329 0.12846 0.13046 0.13425 0.14947 0.15790 0.15852 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16178 0.16296 0.17200 0.20864 0.21770 0.22491 0.23424 0.24914 0.25138 0.27114 0.27559 0.27857 0.27910 0.28082 0.28162 0.28462 0.28952 0.29817 0.30561 0.33783 0.33863 0.33937 0.33975 0.33983 0.33999 0.34011 0.34047 0.34064 0.34072 0.34080 0.34081 0.34105 0.34116 0.34134 0.34185 0.34190 0.34208 0.34237 0.34281 0.34451 0.34601 0.35175 0.35219 0.35323 0.39199 0.40942 0.42749 0.45355 0.46528 0.47689 RFO step: Lambda=-5.20667649D-07. 1 2 3 0.00189004 0.00000198 0.00000000 0.00000141 0.00000017 0.00000017 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 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 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 D110 D111 D112 D113 D114 2.93784 2.92403 2.94754 2.94042 2.93829 2.92274 2.94723 2.94063 2.90369 2.09401 2.09436 2.09401 2.09446 2.70162 2.68518 2.68520 2.09188 2.08852 2.08745 2.08717 2.09182 2.08886 2.08859 2.08759 2.09192 2.08745 2.09182 2.08881 2.66943 2.07385 2.65867 2.07137 2.67789 2.87737 2.07371 2.93451 2.09228 2.09218 2.08843 2.08980 2.08850 1.92501 1.91968 1.87754 1.90325 1.94415 1.89389 1.92699 1.91822 1.87846 1.90302 1.94233 1.89448 1.96556 1.89603 1.90217 1.92346 1.91401 1.85942 1.96621 1.89667 1.90250 1.92416 1.91220 1.85886 2.14402 2.06893 2.06989 2.15162 2.07056 2.06077 1.92563 1.93393 1.94808 1.88812 1.89058 1.87549 1.96351 1.91343 1.93712 1.87294 1.88595 1.88828 1.93495 1.94824 1.92528 1.87478 1.88800 1.89055 1.96332 1.91411 1.93713 1.87348 1.88502 1.88818 2.15024 2.07449 2.05844 2.13535 2.07823 2.06955 2.05211 2.11483 2.11553 2.09764 2.09431 2.09121 1.96055 1.91657 1.91807 1.90049 1.90182 1.86369 1.93327 1.93858 1.93384 1.88935 1.87816 1.88866 -0.79944 -2.93519 1.32863 1.30050 -0.83524 -2.85461 -2.92302 1.22441 -0.79496 0.28287 -2.88743 -1.82692 1.28596 2.36648 -0.80382 1.07492 -3.11761 -1.02808 -3.09522 -1.00456 1.08497 -0.97460 1.11605 -3.07760 -2.98590 -0.90334 1.18167 1.18567 -3.01495 -0.92994 -0.90964 1.17292 -3.02526 -0.77703 -2.91455 1.34940 1.32294 -0.81458 -2.83381 -2.90016 1.24550 -0.77373 0.26121 -2.90402 -1.84786 1.27010 2.34610 -0.81913 -3.12401 -1.03459 1.06824 -1.00959 1.07984 -3.10052 1.10903 -3.08473 -0.98190 -2.99707 -0.91348 1.17184 1.17258 -3.02702 -0.94171 -0.92172 1.16187 -3.03600 1.09945 -3.06175 -1.02149 -3.06351 -0.94153 1.09873 -1.02191 1.10008 3.14034 -0.02269 -3.14077 -3.13556 0.02955 -3.14055 0.00558 -0.02642 3.11970 -3.13550 0.01651 -0.01630 3.13571 0.00803 -3.09368 -3.13806 0.04343 -0.00208 -3.13616 3.12914 -0.00494 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0.00311 0.00321 0.00311 -0.00005 0.00001 0.00005 -0.00042 -0.00037 -0.00032 0.00018 0.00023 0.00028 2.93760 2.92348 2.94745 2.94060 2.93826 2.92258 2.94725 2.94078 2.90338 2.09399 2.09444 2.09399 2.09450 2.70129 2.68541 2.68550 2.09181 2.08844 2.08746 2.08727 2.09175 2.08880 2.08850 2.08763 2.09180 2.08746 2.09174 2.08876 2.66927 2.07382 2.65867 2.07131 2.67799 2.87731 2.07365 2.93471 2.09224 2.09210 2.08834 2.08973 2.08842 1.92492 1.91949 1.87788 1.90343 1.94381 1.89401 1.92709 1.91765 1.87839 1.90319 1.94247 1.89468 1.96531 1.89611 1.90243 1.92326 1.91426 1.85929 1.96604 1.89680 1.90298 1.92395 1.91224 1.85861 2.14401 2.06870 2.07016 2.15158 2.07063 2.06072 1.92567 1.93414 1.94816 1.88795 1.89038 1.87551 1.96304 1.91374 1.93748 1.87286 1.88589 1.88822 1.93534 1.94798 1.92537 1.87480 1.88794 1.89035 1.96322 1.91429 1.93725 1.87336 1.88495 1.88815 2.14999 2.07443 2.05876 2.13522 2.07829 2.06963 2.05224 2.11491 2.11533 2.09769 2.09427 2.09120 1.96054 1.91694 1.91832 1.90037 1.90168 1.86331 1.93324 1.93866 1.93390 1.88928 1.87823 1.88855 -0.80054 -2.93591 1.32787 1.29945 -0.83593 -2.85533 -2.92386 1.22395 -0.79545 0.28357 -2.88539 -1.82603 1.28818 2.36732 -0.80164 1.07369 -3.11888 -1.02913 -3.09656 -1.00595 1.08380 -0.97619 1.11442 -3.07901 -2.98860 -0.90622 1.17912 1.18308 -3.01773 -0.93238 -0.91232 1.17005 -3.02779 -0.77654 -2.91377 1.35016 1.32335 -0.81387 -2.83313 -2.89986 1.24611 -0.77316 0.26034 -2.90598 -1.84821 1.26866 2.34530 -0.82102 -3.12440 -1.03485 1.06762 -1.01008 1.07947 -3.10125 1.10893 -3.08470 -0.98224 -2.99498 -0.91148 1.17399 1.17449 -3.02519 -0.93972 -0.92023 1.16326 -3.03444 1.09987 -3.06144 -1.02158 -3.06331 -0.94143 1.09843 -1.02183 1.10005 3.13990 -0.02238 -3.13938 -3.13658 0.02961 -3.14150 0.00490 -0.02610 3.12030 -3.13484 0.01677 -0.01667 3.13493 0.00764 -3.09410 -3.13871 0.04272 -0.00177 -3.13599 3.12986 -0.00436 0.00652 3.14076 3.10826 -0.04069 1.56697 -2.59848 -0.55343 -1.53334 0.58440 2.62945 -1.04254 3.14042 1.04068 3.11345 1.01322 -1.08653 1.08734 -1.01288 -3.11263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000030 0.007380 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101513e-06 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 3 5 7 8 4 6 9 10 4 17 18 19 20 6 11 12 21 22 23 24 25 26 27 28 29 30 31 32 13 33 14 34 14 15 35 16 36 37 38 39 40 1.5546 1.5473 1.5598 1.556 1.5549 1.5466 1.5596 1.5561 1.5366 1.1081 1.1083 1.1081 1.1083 1.4296 1.4209 1.4209 1.107 1.1052 1.1046 1.1045 1.1069 1.1054 1.1052 1.1047 1.107 1.1046 1.1069 1.1054 1.4126 1.0974 1.4069 1.0961 1.4171 1.5226 1.0974 1.5529 1.1072 1.1071 1.1052 1.1059 1.1052 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 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 3 3 3 5 5 7 4 4 4 6 6 9 1 1 1 4 4 17 2 2 2 3 3 19 1 1 6 2 2 5 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 5 5 13 6 6 14 11 11 14 12 12 13 13 13 13 16 16 36 15 15 15 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 8 7 8 8 6 9 10 9 10 10 4 17 18 17 18 18 3 19 20 19 20 20 6 11 11 5 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 14 15 15 13 35 35 16 36 37 36 37 37 38 39 40 39 40 40 110.2949 109.9897 107.5753 109.0483 111.3916 108.512 110.4082 109.9056 107.6281 109.0349 111.2875 108.5455 112.6184 108.6345 108.9862 110.2062 109.6645 106.5369 112.6555 108.6711 109.0055 110.2463 109.5608 106.5047 122.8435 118.5408 118.5959 123.2789 118.6345 118.0733 110.3307 110.8058 111.6166 108.1815 108.3222 107.4578 112.5007 109.6317 110.9888 107.3114 108.0572 108.1904 110.8643 111.6257 110.3106 107.4169 108.1743 108.3206 112.4902 109.6705 110.9892 107.3427 108.0034 108.1845 123.1998 118.8596 117.9401 122.3467 119.074 118.5766 117.5774 121.171 121.2112 120.186 119.9953 119.8174 112.3311 109.8113 109.8975 108.8903 108.9661 106.7818 110.7681 111.0726 110.8011 108.2518 107.6107 108.2123 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D110 D111 D112 D113 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 1 1 1 17 17 17 18 18 18 1 1 11 11 1 1 6 6 2 2 5 5 5 5 33 33 6 6 34 34 11 11 15 15 11 11 11 14 14 14 13 13 13 36 36 36 37 37 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 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 17 18 4 17 18 4 17 18 6 11 6 11 6 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 5 12 5 12 5 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 19 20 2 19 20 2 19 20 2 12 2 12 13 33 13 33 14 34 14 34 14 15 14 15 13 35 13 35 12 35 12 35 16 36 37 16 36 37 38 39 40 38 39 40 38 39 -45.8047 -168.174 76.1246 74.5134 -47.8559 -163.5573 -167.4769 70.1538 -45.5476 16.2074 -165.4373 -104.675 73.6803 135.5894 -46.0554 61.5883 -178.6258 -58.9045 -177.3429 -57.5569 62.1644 -55.8407 63.9452 -176.3335 -171.0796 -51.7574 67.7044 67.9341 -172.7436 -53.2818 -52.1187 67.2035 -173.3347 -44.5208 -166.9917 77.3149 75.7988 -46.672 -162.3655 -166.1671 71.3621 -44.3314 14.9662 -166.388 -105.8744 72.7715 134.4216 -46.9326 -178.9927 -59.2776 61.2056 -57.845 61.87 -177.6467 63.5427 -176.7422 -56.259 -171.7193 -52.3383 67.1413 67.1837 -173.4353 -53.9558 -52.8105 66.5705 -173.95 62.9936 -175.4253 -58.5272 -175.5265 -53.9454 62.9527 -58.5511 63.03 179.9281 -1.2998 -179.9528 -179.6542 1.6928 -179.94 0.3195 -1.5138 178.7458 -179.6508 0.9462 -0.9338 179.6632 0.4599 -177.2545 -179.7974 2.4882 -0.1193 -179.6889 179.2866 -0.2831 0.3702 179.9406 178.0837 -2.3459 89.5992 -149.0686 -31.8902 -88.0321 33.3001 150.4786 -59.7303 179.9326 59.6232 178.4117 58.0746 -62.2349 62.29 -58.0471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060572 0.000000 1.544896 2.540418 0.000000 2.540417 1.544888 1.519352 0.000000 1.534002 2.586443 2.547065 2.894294 0.000000 2.586375 1.534014 2.894169 2.547121 1.416861 0.000000 1.544747 3.937455 2.529067 3.165718 2.501713 3.508195 0.000000 1.547405 4.338285 2.475762 3.844465 2.552890 3.760121 2.506225 0.000000 3.937716 1.544882 3.165836 2.529065 3.508368 2.501740 5.125030 4.847081 0.000000 4.338076 1.547385 3.844472 2.475840 3.760012 2.552828 4.846517 5.749190 2.506432 0.000000 2.541312 3.862765 3.849976 4.296977 1.413075 2.431877 3.153068 3.001760 4.681962 4.873952 0.000000 3.862686 2.541376 4.296845 3.850112 2.431814 1.413103 4.681860 4.874011 3.152944 3.001883 2.765289 0.000000 3.840066 4.357066 4.987569 5.166685 2.452353 2.824126 4.423135 4.331887 5.058033 5.112019 1.393534 2.402353 0.000000 4.356971 3.840095 5.166472 4.987719 2.824042 2.452373 5.058150 5.111918 4.422847 4.332029 2.402366 1.393484 1.384857 0.000000 5.037376 5.847960 6.322728 6.614730 3.812544 4.315049 5.450814 5.253099 6.501976 6.550775 2.500281 3.771634 1.491008 2.493331 0.000000 5.716724 6.592849 6.932016 7.399263 4.586418 5.103989 6.384609 5.587803 6.941922 7.467610 3.335920 4.554793 2.507338 3.328736 1.526697 0.000000 2.181825 3.483225 1.097788 2.146992 3.486252 3.945752 2.665231 2.795666 4.080698 4.616711 4.695962 5.357222 5.924573 6.198927 7.195410 7.816350 0.000000 2.183707 2.774606 1.097296 2.147458 2.935556 3.161921 3.469028 2.590961 2.827058 4.222319 4.161820 4.453709 5.211527 5.328703 6.530631 6.916295 1.750000 0.000000 3.483233 2.181740 2.147050 1.097718 3.945790 3.486192 4.080612 4.616718 2.665072 2.795816 5.357247 4.695961 6.198985 5.924553 7.661449 8.386783 2.424728 2.483876 0.000000 2.774601 2.183641 2.147503 1.097317 3.162185 2.935746 2.826937 4.222242 3.469008 2.590825 4.454074 4.162174 5.329286 5.212044 6.722990 7.689775 2.483839 3.052984 1.749918 0.000000 2.192948 4.609026 2.734716 3.527634 3.469052 4.429159 1.096018 2.771272 5.700318 5.515804 4.164524 5.685411 5.478626 6.127047 6.465102 7.325400 2.409645 3.663157 4.234090 3.165373 0.000000 2.198340 4.723464 3.494161 4.168011 2.794967 3.984420 1.096477 2.740534 5.910493 5.600744 2.922477 4.947787 4.149589 5.022718 4.922605 5.890018 3.676360 4.321244 5.134439 3.820170 1.764814 0.000000 2.203299 3.646577 2.853073 2.928989 2.730972 3.366021 1.095502 3.482708 5.033264 4.231013 3.479875 4.465006 4.546508 4.962431 5.648682 6.756089 3.053694 3.897830 3.841854 2.265913 1.771206 1.760213 0.000000 2.212445 5.099263 3.458019 4.718337 2.891170 4.259462 2.721893 1.095023 5.711477 6.434408 2.822890 5.192932 4.121930 5.146884 4.770144 5.085123 3.751506 3.662920 5.578057 4.950429 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AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117639 0.000000 1.554640 2.572788 0.000000 2.572039 1.554874 1.536568 0.000000 1.547329 2.619648 2.545558 2.905639 0.000000 2.614871 1.546647 2.897556 2.546943 1.429637 0.000000 1.559773 3.989672 2.551020 3.197828 2.530310 3.540120 0.000000 1.556004 4.406889 2.509770 3.893663 2.563535 3.792270 2.528875 0.000000 4.009396 1.559606 3.211104 2.549762 3.553923 2.529410 5.194239 4.936813 0.000000 4.393629 1.556113 3.892037 2.510893 3.787326 2.561473 4.892574 5.815972 2.529360 0.000000 2.552301 3.899594 3.854262 4.317828 1.420933 2.451021 3.190515 2.992036 4.726852 4.902774 0.000000 3.892393 2.552952 4.308851 3.857924 2.444367 1.420944 4.711897 4.904599 3.182279 2.997725 2.778687 0.000000 3.881354 4.424839 5.024856 5.221049 2.492517 2.879796 4.479388 4.344297 5.131633 5.167416 1.412603 2.447937 0.000000 4.393134 3.870269 5.188864 5.013027 2.847488 2.477441 5.101975 5.138049 4.462801 4.343848 2.420121 1.406907 1.417079 0.000000 5.102424 5.946879 6.383409 6.703011 3.883107 4.401957 5.547609 5.267578 6.592376 6.646367 2.557431 3.850846 1.522640 2.561789 0.000000 5.779275 6.663061 6.973579 7.462547 4.651341 5.171049 6.492562 5.606683 6.992556 7.536330 3.403996 4.618352 2.554732 3.393812 1.552876 0.000000 2.178466 3.529451 1.108104 2.182921 3.488803 3.960414 2.673691 2.811211 4.138138 4.685196 4.700953 5.379779 5.963169 6.228913 7.255730 7.858149 0.000000 2.183189 2.806736 1.108285 2.176113 2.913218 3.151538 3.491171 2.609562 2.873785 4.277263 4.135361 4.451554 5.217465 5.327379 6.546613 6.902285 1.776317 0.000000 3.529119 2.179149 2.183434 1.108105 3.966099 3.487978 4.128374 4.686323 2.663915 2.823981 5.385971 4.702844 6.258350 5.950221 7.752993 8.447131 2.488457 2.538440 0.000000 2.804096 2.183688 2.174820 1.108342 3.168514 2.925742 2.853129 4.271031 3.487757 2.602361 4.472366 4.153166 5.375574 5.223943 6.814006 7.764585 2.535801 3.092084 1.775991 0.000000 2.204104 4.729958 2.810437 3.649387 3.499890 4.496762 1.106973 2.735042 5.827031 5.654145 4.170666 5.745357 5.511903 6.176177 6.515511 7.374884 2.476914 3.723381 4.382900 3.308008 0.000000 2.208843 4.709746 3.519794 4.163340 2.761124 3.937273 1.105198 2.808929 5.931773 5.555447 2.896064 4.880480 4.114605 4.966698 4.943545 5.960070 3.718668 4.348884 5.156692 3.795310 1.791741 0.000000 2.218686 3.672328 2.807163 2.888402 2.810775 3.428193 1.104631 3.508740 5.066039 4.255938 3.610876 4.548765 4.710073 5.091489 5.874968 6.975031 2.973473 3.867376 3.795345 2.205559 1.792874 1.781624 0.000000 2.226300 5.171049 3.495581 4.768404 2.911959 4.298802 2.737825 1.104481 5.809310 6.496363 2.821497 5.228139 4.131425 5.177076 4.779177 5.122900 3.769768 3.688777 5.648797 4.994065 2.985230 2.567126 3.791104 0.000000 2.191766 4.993001 2.667932 4.172562 3.514873 4.646841 2.819800 1.106943 5.472955 6.384629 4.064108 5.865593 5.436737 6.202290 6.343055 6.663490 2.521206 2.772135 4.787925 4.520039 2.573122 3.253584 3.809350 1.781237 0.000000 2.207975 4.421112 2.822074 4.160677 2.773925 3.803341 3.503375 1.105378 4.613257 5.929856 3.154306 4.791200 4.324784 5.016250 5.231452 5.298847 3.304721 2.477046 4.868237 4.767930 3.788242 3.789809 4.381928 1.788463 1.791963 0.000000 4.731264 2.209470 4.176334 3.519478 3.953059 2.763543 5.931602 5.606260 1.105237 2.806962 4.899560 2.888422 4.999309 4.104682 6.384367 6.700237 5.166689 3.814133 3.710368 4.346964 6.673562 6.541513 5.790645 6.373383 6.270191 5.182713 0.000000 3.705522 2.218709 2.908758 2.808666 3.446510 2.807693 5.086032 4.317092 1.104706 3.509443 4.566196 3.595306 5.114612 4.681934 6.505100 6.721960 3.811709 2.231287 2.961691 3.870095 5.626665 5.812599 5.189861 5.238262 4.807575 3.823694 1.781249 0.000000 4.745611 2.203717 3.661929 2.805350 4.508282 3.498967 5.820466 5.694389 1.106997 2.738717 5.758362 4.166280 6.206610 5.499443 7.681273 8.099007 4.391374 3.334415 2.463542 3.711093 6.330056 6.667058 5.598443 6.643360 6.072924 5.412798 1.791712 1.792937 0.000000 5.156708 2.226381 4.767780 3.497299 4.287222 2.903488 5.761622 6.499797 2.743681 1.104633 5.217724 2.816477 5.194709 4.124897 6.605059 7.428423 5.649048 5.002630 3.783870 3.681863 6.601627 6.316027 5.172477 7.128912 7.169749 6.487966 2.569388 3.794500 3.000005 0.000000 4.988736 2.192360 4.180896 2.674497 4.648258 3.514134 5.438062 6.393053 2.815427 1.106941 5.868482 4.066784 6.233175 5.434219 7.725962 8.584055 4.797478 4.538297 2.542310 2.766031 6.042016 6.228802 4.754495 7.173162 6.811943 6.516050 3.242551 3.808512 2.570582 1.781716 0.000000 4.393388 2.208054 4.147885 2.818390 3.793621 2.776611 4.549932 5.909920 3.504193 1.105352 4.787159 3.174375 5.051276 4.338943 6.468114 7.545603 4.855362 4.762492 3.314341 2.466027 5.350369 5.111462 3.745540 6.462670 6.486786 6.200904 3.792056 4.382439 3.789212 1.787954 1.791874 0.000000 2.719231 4.788439 4.207530 4.942925 2.174566 3.443028 3.115530 2.700162 5.610666 5.852958 1.097435 3.876090 2.156973 3.409442 2.735731 3.459630 4.870380 4.511823 6.004246 5.037779 3.939016 2.559564 3.779304 2.144457 3.710893 3.020869 5.873170 5.320085 6.612421 6.253953 6.767409 5.678658 0.000000 4.784214 2.724292 4.940502 4.215049 3.438566 2.175843 5.590854 5.861649 3.109803 2.713080 3.874693 1.096122 3.431380 2.157820 4.718150 5.416994 6.003907 5.028378 4.878461 4.528839 6.596303 5.846827 5.292854 6.268316 6.770636 5.695706 2.550167 3.765709 3.939310 2.147902 3.717634 3.049184 4.972049 0.000000 5.490486 4.727151 6.251799 5.983952 3.944753 3.464319 6.160134 6.196895 5.189794 4.982493 3.421337 2.174226 2.181461 1.097362 2.774317 3.470277 7.303754 6.349686 6.870227 6.180182 7.244425 5.968597 6.099243 6.185534 7.272588 6.020237 4.639375 5.478725 6.183973 4.548614 6.063453 4.976865 4.322463 2.479856 0.000000 5.942531 6.413081 7.166601 7.296757 4.623071 4.904025 6.287477 6.271157 7.094404 6.885054 3.408476 4.096754 2.164957 2.715166 1.107186 2.179581 8.069648 7.377658 8.336544 7.334039 7.302974 5.674175 6.462185 5.814812 7.348466 6.260315 6.771672 7.146971 8.159557 6.714547 7.988822 6.637074 3.711645 4.790415 2.528295 0.000000 5.092043 6.426186 6.517679 6.963714 4.111906 4.894844 5.287703 5.145390 7.214530 7.158609 2.707022 4.583427 2.166018 3.418357 1.107132 2.180527 7.269517 6.788271 8.049919 6.964159 6.177502 4.508220 5.691924 4.466713 6.151003 5.285401 7.144085 7.084916 8.285650 7.253896 8.214103 6.866347 2.477378 5.528190 3.757369 1.777483 0.000000 5.304516 6.541927 6.491988 7.183167 4.393931 5.108920 6.120204 4.875528 6.795094 7.603942 3.218408 4.832449 2.819793 3.816929 2.202234 1.105150 7.311029 6.337248 8.140415 7.562300 6.899279 5.634504 6.748525 4.371808 5.881718 4.486541 6.625990 6.364824 7.890375 7.612450 8.596675 7.679864 3.077949 5.717057 4.143455 3.103876 2.543408 0.000000 6.746580 7.746405 8.003512 8.523797 5.676278 6.239666 7.349404 6.486955 8.096137 8.577796 4.362569 5.646939 3.514455 4.354942 2.206645 1.105873 8.849897 7.951082 9.524063 8.780762 8.199911 6.711313 7.851737 5.884056 7.507464 6.214400 7.782606 7.821241 9.202349 8.448140 9.639055 8.534275 4.262671 6.410870 4.279479 2.519961 2.520934 1.791607 0.000000 6.128687 6.529475 7.145914 7.507989 4.877693 5.118232 7.005178 6.055990 6.667644 7.346367 3.829681 4.372373 2.819483 3.200638 2.202681 1.105187 8.110155 6.967666 8.425368 7.905658 7.926414 6.607771 7.412057 5.746943 7.129085 5.606536 6.221926 6.434880 7.758030 7.098850 8.381222 7.475003 4.140368 5.004982 3.068940 2.542434 3.104852 1.783776 1.791190 0.000000 0.7433440 0.4027974 0.3048009 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 10440 NPrTT= 51768 LenC2= 9812 LenP2D= 32284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.811776178243 -622.954233389489 -0.142457211246 -623.229141261259 -0.274907871770 -623.228304698228 0.000836563031 -623.231947217827 -0.003642519599 -623.232252309390 -0.000305091563 -623.232272191837 -0.000019882447 -623.232201861560 0.000070330276 -623.232202026643 -0.000000165083 -623.232202176620 -0.000000149976 -623.232202353058 -0.000000176438 -623.232202364737 -0.000000011679 -623.232202365089 -0.000000000352 -623.232202365160 -0.000000000071 -623.232202365166 -0.000000000006 -623.232202365 15 6.205025830746e+02 -3.755590446588e+03 1.356688270407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954442. IVT= 152166 IEndB= 152166 NGot= 2818572288 MDV= 2582182407 LenX= 2582182407 LenY= 2582138702 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.61710492e-02 -1.04131327e-01 -2.36756622e-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 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 -0.002594856 -0.007696567 -0.003607086 -0.007295558 0.004813298 0.002839179 -0.000170836 0.001742030 0.001632748 0.001272876 -0.001316057 -0.001654240 -0.001153328 -0.004503508 -0.001572213 -0.005209333 0.002962000 0.000366653 -0.000022064 -0.000676181 0.004089743 0.004347501 0.000775050 -0.000442399 0.000146193 0.000575119 -0.003753874 0.003787989 0.002046440 0.001093914 -0.010245194 -0.003035380 -0.001439607 -0.004991513 0.002816806 -0.001425211 0.011004340 -0.011264693 0.005819144 -0.007059965 0.016335823 -0.002493954 0.008492315 -0.002086968 0.006446761 0.005248835 -0.001065361 -0.003437170 -0.001397683 -0.007135346 0.001729639 0.002508020 0.000852862 -0.006987085 -0.005389548 0.004737335 -0.002313551 0.001325947 0.000451068 0.007362595 -0.005004184 -0.005246818 -0.001254159 0.006052304 -0.001070725 0.000853738 -0.002194221 0.004410861 0.003769201 0.006093257 -0.002249421 0.002349697 -0.005737702 -0.003573192 0.000513199 0.000756542 0.002838374 -0.005312815 0.004077311 0.004785279 -0.000073975 0.001671503 -0.004634188 -0.003914613 -0.007310360 0.000966287 0.000174233 0.003512898 0.005580631 -0.001415244 -0.006677029 -0.000718883 -0.001571021 0.001561252 -0.001993016 0.005447574 0.001320563 -0.006133947 -0.000029604 -0.005141135 0.005000538 0.000603857 0.005667705 0.004281513 0.000843385 0.003274027 0.005347666 0.002516684 0.001192585 -0.006222762 0.002509790 -0.002665023 -0.004338279 -0.003631704 0.007761102 -0.001437434 -0.000904988 -0.000815530 0.005079747 -0.003727221 0.016335823 0.004422407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.238826261105 -623.238868117733 -0.000041856628 -623.238867978884 0.000000138849 -623.238868204935 -0.000000226051 -623.238868215988 -0.000000011054 -623.238868218356 -0.000000002368 -623.238868218492 -0.000000000136 -623.238868218475 0.000000000017 -623.238868218482 -0.000000000006 -623.238868218 9 6.197237849854e+02 -3.732890068966e+03 1.345806360874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954442. IVT= 152166 IEndB= 152166 NGot= 2818572288 MDV= 2582182407 LenX= 2582182407 LenY= 2582138702 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -9.910453 -9.910161 -9.899346 -9.899210 -9.897815 -9.892501 -9.889565 -9.888865 -9.886510 -9.883397 -9.883158 -9.880276 -9.877466 -9.877029 -9.876985 -9.876721 -0.781070 -0.743446 -0.725735 -0.694446 -0.655229 -0.644848 -0.635565 -0.610911 -0.608134 -0.563509 -0.559547 -0.542211 -0.517071 -0.493324 -0.455490 -0.428835 -0.420686 -0.409646 -0.389961 -0.387750 -0.381639 -0.372781 -0.368965 -0.363073 -0.359150 -0.349893 -0.339084 -0.335421 -0.332958 -0.328657 -0.317342 -0.315053 -0.307763 -0.300884 -0.297037 -0.293763 -0.285818 -0.281130 -0.277519 -0.267504 -0.252669 -0.248584 -0.206155 -0.196519 -0.026192 -0.020710 0.078034 0.086661 0.093156 0.099638 0.108513 0.111231 0.112532 0.118038 0.120975 0.125344 0.132034 0.136552 0.143942 0.146410 0.152909 0.154584 0.160682 0.161027 0.165376 0.173767 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57.397991 57.391119 57.403473 57.394344 57.402292 57.387937 6.197237849854D+02 PT1710.400S 2017-04-14T08:50:20.000+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 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 0.194752 0.209013 -0.514271 -0.515465 0.315049 0.323535 -0.765144 -0.761276 -0.764895 -0.762085 -0.628618 -0.423152 0.540295 -0.495438 -0.559638 -0.686475 0.206449 0.217485 0.206107 0.217768 0.216628 0.221677 0.230702 0.211901 0.217436 0.225961 0.220891 0.230128 0.216277 0.211727 0.216236 0.226199 0.241510 0.232549 0.240338 0.209839 0.210393 0.224495 0.217042 0.224075 0.00000 -9.89250 -9.88957 -9.88886 -9.88651 -9.88340 -9.88316 -9.88028 -9.87747 -9.87703 -9.87699 -9.87672 -0.78107 -0.74345 -0.72573 -0.69445 -0.65523 -0.64485 -0.63557 -0.61091 -0.60813 -0.56351 -0.55955 -0.54221 -0.51707 -0.49332 -0.45549 -0.42884 -0.42069 -0.40965 -0.38996 -0.38775 -0.38164 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-0.00607 -0.00639 0.04489 0.06657 -0.00314 0.01763 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.17437 0.81389 0.72076 0.55246 0.86249 0.85400 0.85224 0.05308 -0.02227 -0.03917 1.17437 0.81390 0.72139 0.54556 0.85317 0.86378 0.85181 0.04875 -0.02011 -0.04085 1.17429 0.81412 0.71999 0.65957 0.87066 0.88726 0.90145 0.13008 0.15753 0.17610 1.17429 0.81412 0.71983 0.66152 0.89008 0.86192 0.90758 0.19813 0.07460 0.18888 1.17440 0.81370 0.74806 0.49377 0.91188 0.90133 0.76157 -0.10159 -0.22605 0.21455 1.17440 0.81374 0.74729 0.49900 0.89976 0.91053 0.76816 -0.10829 -0.24358 0.21676 1.17428 0.81422 0.72518 0.70930 0.92009 0.90616 0.87058 0.23723 0.23782 0.15321 1.17428 0.81423 0.72526 0.71591 0.91346 0.88929 0.89591 0.20421 0.20586 0.20693 1.17428 0.81422 0.72533 0.70738 0.91592 0.91267 0.86800 0.23101 0.24742 0.15048 1.17428 0.81423 0.72521 0.71543 0.91223 0.89075 0.89544 0.22216 0.19180 0.20442 1.17434 0.81384 0.74549 0.58862 0.92147 0.92950 0.77680 0.14613 0.23870 0.26592 1.17435 0.81395 0.74973 0.55181 0.92350 0.93447 0.76492 0.05573 0.17860 0.25924 1.17441 0.81393 0.75513 0.40523 0.90346 0.91819 0.75707 -0.15955 -0.25963 0.19276 1.17437 0.81399 0.74716 0.57567 0.92530 0.92231 0.77094 0.16140 0.11746 0.26517 1.17426 0.81421 0.72150 0.68430 0.86654 0.93003 0.87575 0.12206 0.22890 0.12781 1.17428 0.81437 0.72737 0.67734 0.90666 0.92219 0.86532 0.20570 0.24061 0.14174 0.51449 0.28611 0.51505 0.27785 0.51451 0.28628 0.51516 0.27787 0.51176 0.27717 0.51218 0.26448 0.51275 0.26114 0.51382 0.27742 0.51104 0.27706 0.51080 0.26593 0.51214 0.26615 0.51265 0.26150 0.51181 0.27741 0.51364 0.27786 0.51108 0.27767 0.51078 0.26536 0.51832 0.25216 0.51871 0.25781 0.51696 0.25235 0.51400 0.27975 0.51435 0.27846 0.51088 0.26704 0.51151 0.27473 0.51085 0.26733 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 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 0.178152 0.188219 -0.491057 -0.490945 0.308389 0.322242 -0.748063 -0.745333 -0.746722 -0.745958 -0.600819 -0.406294 0.498985 -0.473761 -0.545347 -0.675586 0.199401 0.207104 0.199207 0.206974 0.211068 0.223343 0.226113 0.208754 0.211895 0.223277 0.221712 0.225856 0.210778 0.208504 0.211250 0.223857 0.229526 0.223485 0.230692 0.206248 0.207189 0.222078 0.213765 0.221823 0.00000 -9.90508043e-02 -1.06384981e-01 -4.24021105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2518 -0.2704 -0.1078 0.3849 -94.0980 -95.7579 -102.9654 0.0882 0.7553 -0.3071 3.5091 1.8492 -5.3583 0.0882 0.7553 -0.3071 19.2818 14.9473 1.9323 6.3477 4.3905 4.4236 -1.1280 0.3929 1.5267 -0.3389 -3221.7711 -1669.5874 -555.6219 29.6727 38.3621 49.7293 -2.5079 12.6862 9.0174 -814.1263 -660.1853 -393.1091 -0.4041 12.4831 8.7606 0 -623.2388682 4.319E-9 4.861E-5 2.6089155,1.3748274,-3.9837428,0.0655731,0.5615791,-0.2282983 C01 [X(C16H24)] -0.0990508 -0.106385 -0.0424021 @ 0.000023018 0.000127606 0.000055199 0.000128069 -0.000031825 -0.000035156 0.000051309 0.000040778 0.000042430 0.000018275 0.000019624 -0.000033688 -0.000198983 0.000074084 0.000056188 -0.000083214 -0.000195761 0.000032124 0.000003250 0.000032427 -0.000061812 -0.000014968 0.000053221 -0.000075440 -0.000019981 0.000044301 0.000034597 -0.000042019 -0.000041293 0.000017911 0.000166620 -0.000076408 0.000028891 0.000070278 0.000133819 0.000014630 -0.000061642 -0.000091023 -0.000038418 0.000044738 0.000030612 -0.000032583 -0.000111409 0.000046687 0.000048940 0.000014536 0.000015924 -0.000034229 -0.000004588 0.000009135 -0.000018281 -0.000026083 -0.000008705 -0.000029226 -0.000013916 -0.000019572 0.000006618 -0.000040627 -0.000034452 0.000001164 -0.000002459 0.000005196 0.000010725 -0.000026385 -0.000022258 0.000008809 -0.000010027 -0.000010407 0.000007766 0.000057059 0.000019665 0.000038955 0.000025254 -0.000009769 -0.000008467 -0.000005395 -0.000029548 -0.000003784 -0.000023587 0.000000297 -0.000025301 0.000002750 -0.000002578 0.000001374 0.000024933 -0.000005586 -0.000024513 -0.000006498 0.000011260 -0.000006634 0.000013921 0.000008705 0.000004591 0.000001164 0.000008297 -0.000010439 -0.000034709 -0.000022462 -0.000030670 0.000017103 -0.000029196 -0.000017332 -0.000008035 -0.000006570 0.000003031 0.000027358 -0.000041820 0.000045803 0.000023617 0.000000620 -0.000009111 0.000012824 0.000003543 0.000018515 -0.000008646 0.000002814 0.000002120 0.000017096 -0.000009380 0.000014704 192.17119999999994 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000006663 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13010.inp" -scrdir="/scratch/" chk=000006663-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 000006663 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000062 0.042879 0.010737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.247935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.1210393105 208 480 208 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117639 0.000000 1.554640 2.572788 0.000000 2.572040 1.554873 1.536569 0.000000 1.547328 2.619649 2.545558 2.905639 0.000000 2.614871 1.546648 2.897556 2.546943 1.429637 0.000000 1.559772 3.989672 2.551019 3.197828 2.530310 3.540120 0.000000 1.556005 4.406890 2.509770 3.893664 2.563535 3.792270 2.528875 0.000000 4.009396 1.559606 3.211104 2.549761 3.553923 2.529410 5.194239 4.936813 0.000000 4.393629 1.556112 3.892037 2.510892 3.787326 2.561473 4.892573 5.815972 2.529360 0.000000 2.552300 3.899595 3.854262 4.317829 1.420934 2.451021 3.190516 2.992036 4.726853 4.902774 0.000000 3.892393 2.552952 4.308850 3.857924 2.444367 1.420944 4.711896 4.904599 3.182279 2.997725 2.778687 0.000000 3.881353 4.424840 5.024856 5.221049 2.492517 2.879796 4.479388 4.344297 5.131633 5.167416 1.412603 2.447938 0.000000 4.393134 3.870270 5.188864 5.013027 2.847488 2.477441 5.101975 5.138049 4.462801 4.343847 2.420121 1.406907 1.417079 0.000000 5.102424 5.946879 6.383410 6.703012 3.883108 4.401957 5.547610 5.267578 6.592376 6.646367 2.557432 3.850846 1.522640 2.561789 0.000000 5.779275 6.663062 6.973579 7.462548 4.651341 5.171049 6.492562 5.606683 6.992557 7.536330 3.403996 4.618353 2.554732 3.393813 1.552876 0.000000 2.178466 3.529451 1.108104 2.182922 3.488803 3.960414 2.673690 2.811211 4.138138 4.685196 4.700953 5.379779 5.963169 6.228913 7.255731 7.858149 0.000000 2.183189 2.806736 1.108285 2.176114 2.913219 3.151538 3.491171 2.609562 2.873785 4.277263 4.135361 4.451554 5.217465 5.327379 6.546613 6.902286 1.776317 0.000000 3.529119 2.179149 2.183435 1.108105 3.966099 3.487979 4.128374 4.686324 2.663914 2.823982 5.385971 4.702844 6.258351 5.950222 7.752993 8.447132 2.488457 2.538441 0.000000 2.804095 2.183687 2.174820 1.108342 3.168514 2.925742 2.853129 4.271031 3.487756 2.602361 4.472366 4.153166 5.375574 5.223942 6.814006 7.764585 2.535801 3.092084 1.775991 0.000000 2.204103 4.729958 2.810437 3.649387 3.499890 4.496762 1.106973 2.735043 5.827030 5.654145 4.170666 5.745357 5.511904 6.176177 6.515512 7.374885 2.476913 3.723381 4.382900 3.308008 0.000000 2.208842 4.709746 3.519794 4.163340 2.761124 3.937272 1.105199 2.808930 5.931773 5.555447 2.896064 4.880479 4.114605 4.966697 4.943546 5.960070 3.718668 4.348884 5.156692 3.795310 1.791742 0.000000 2.218685 3.672327 2.807163 2.888402 2.810775 3.428192 1.104631 3.508741 5.066039 4.255938 3.610876 4.548764 4.710073 5.091488 5.874968 6.975031 2.973473 3.867376 3.795345 2.205558 1.792874 1.781624 0.000000 2.226301 5.171049 3.495581 4.768405 2.911959 4.298802 2.737826 1.104481 5.809311 6.496363 2.821498 5.228139 4.131425 5.177076 4.779178 5.122900 3.769768 3.688777 5.648798 4.994065 2.985230 2.567126 3.791105 0.000000 2.191766 4.993001 2.667932 4.172562 3.514873 4.646841 2.819800 1.106943 5.472955 6.384629 4.064108 5.865593 5.436738 6.202291 6.343056 6.663491 2.521206 2.772135 4.787925 4.520038 2.573122 3.253584 3.809350 1.781238 0.000000 2.207975 4.421112 2.822074 4.160677 2.773925 3.803341 3.503374 1.105378 4.613257 5.929856 3.154306 4.791199 4.324784 5.016250 5.231453 5.298847 3.304721 2.477046 4.868238 4.767929 3.788242 3.789809 4.381927 1.788463 1.791964 0.000000 4.731264 2.209470 4.176335 3.519478 3.953059 2.763543 5.931602 5.606261 1.105237 2.806962 4.899560 2.888422 4.999310 4.104682 6.384367 6.700238 5.166689 3.814133 3.710368 4.346963 6.673562 6.541513 5.790645 6.373384 6.270192 5.182713 0.000000 3.705522 2.218709 2.908759 2.808666 3.446510 2.807693 5.086032 4.317092 1.104706 3.509443 4.566197 3.595306 5.114612 4.681934 6.505100 6.721960 3.811709 2.231287 2.961691 3.870094 5.626664 5.812599 5.189861 5.238262 4.807575 3.823694 1.781249 0.000000 4.745611 2.203717 3.661929 2.805350 4.508282 3.498968 5.820466 5.694389 1.106997 2.738717 5.758363 4.166280 6.206610 5.499443 7.681274 8.099008 4.391374 3.334415 2.463542 3.711093 6.330055 6.667058 5.598443 6.643361 6.072924 5.412798 1.791712 1.792937 0.000000 5.156708 2.226380 4.767780 3.497298 4.287222 2.903488 5.761622 6.499798 2.743681 1.104633 5.217724 2.816476 5.194709 4.124897 6.605059 7.428424 5.649048 5.002630 3.783870 3.681863 6.601628 6.316026 5.172477 7.128912 7.169749 6.487966 2.569388 3.794500 3.000005 0.000000 4.988737 2.192360 4.180897 2.674496 4.648258 3.514134 5.438062 6.393053 2.815426 1.106941 5.868482 4.066784 6.233175 5.434219 7.725962 8.584055 4.797478 4.538297 2.542310 2.766032 6.042016 6.228802 4.754495 7.173162 6.811943 6.516050 3.242550 3.808512 2.570581 1.781716 0.000000 4.393388 2.208054 4.147885 2.818389 3.793621 2.776611 4.549932 5.909921 3.504193 1.105351 4.787159 3.174375 5.051277 4.338943 6.468114 7.545603 4.855362 4.762492 3.314341 2.466028 5.350369 5.111462 3.745540 6.462670 6.486787 6.200904 3.792056 4.382439 3.789211 1.787953 1.791874 0.000000 2.719231 4.788439 4.207529 4.942926 2.174565 3.443028 3.115530 2.700162 5.610666 5.852958 1.097435 3.876090 2.156973 3.409442 2.735732 3.459630 4.870379 4.511823 6.004246 5.037779 3.939016 2.559564 3.779303 2.144457 3.710894 3.020869 5.873171 5.320084 6.612421 6.253952 6.767409 5.678658 0.000000 4.784214 2.724292 4.940503 4.215049 3.438566 2.175843 5.590854 5.861649 3.109803 2.713080 3.874693 1.096122 3.431380 2.157820 4.718150 5.416994 6.003907 5.028378 4.878461 4.528839 6.596303 5.846827 5.292854 6.268316 6.770637 5.695706 2.550167 3.765710 3.939310 2.147902 3.717634 3.049184 4.972048 0.000000 5.490486 4.727151 6.251798 5.983952 3.944753 3.464319 6.160134 6.196895 5.189794 4.982493 3.421337 2.174226 2.181461 1.097362 2.774316 3.470277 7.303754 6.349686 6.870227 6.180181 7.244425 5.968597 6.099242 6.185534 7.272588 6.020237 4.639375 5.478725 6.183973 4.548614 6.063453 4.976865 4.322463 2.479856 0.000000 5.942531 6.413081 7.166600 7.296757 4.623070 4.904024 6.287477 6.271156 7.094404 6.885053 3.408475 4.096754 2.164956 2.715166 1.107185 2.179580 8.069647 7.377657 8.336544 7.334038 7.302974 5.674174 6.462184 5.814811 7.348466 6.260314 6.771672 7.146970 8.159556 6.714547 7.988822 6.637074 3.711644 4.790415 2.528295 0.000000 5.092043 6.426187 6.517680 6.963714 4.111906 4.894844 5.287704 5.145390 7.214531 7.158609 2.707022 4.583427 2.166018 3.418357 1.107131 2.180526 7.269517 6.788271 8.049920 6.964159 6.177502 4.508220 5.691924 4.466714 6.151004 5.285401 7.144085 7.084916 8.285650 7.253896 8.214103 6.866347 2.477379 5.528189 3.757368 1.777482 0.000000 5.304515 6.541927 6.491987 7.183168 4.393931 5.108920 6.120204 4.875527 6.795094 7.603941 3.218408 4.832449 2.819792 3.816929 2.202235 1.105151 7.311028 6.337248 8.140415 7.562300 6.899279 5.634503 6.748525 4.371808 5.881718 4.486541 6.625990 6.364824 7.890375 7.612450 8.596675 7.679864 3.077949 5.717057 4.143455 3.103876 2.543409 0.000000 6.746580 7.746405 8.003512 8.523797 5.676278 6.239666 7.349405 6.486954 8.096138 8.577796 4.362569 5.646939 3.514454 4.354942 2.206645 1.105873 8.849896 7.951082 9.524063 8.780761 8.199911 6.711313 7.851737 5.884056 7.507465 6.214400 7.782607 7.821241 9.202349 8.448140 9.639055 8.534275 4.262671 6.410870 4.279479 2.519960 2.520934 1.791607 0.000000 6.128686 6.529475 7.145914 7.507990 4.877693 5.118233 7.005179 6.055990 6.667645 7.346367 3.829681 4.372374 2.819483 3.200638 2.202681 1.105187 8.110155 6.967666 8.425369 7.905658 7.926414 6.607770 7.412057 5.746943 7.129086 5.606536 6.221926 6.434880 7.758030 7.098850 8.381221 7.475003 4.140369 5.004982 3.068940 2.542434 3.104852 1.783776 1.791190 0.000000 C16H24 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 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,7,8,15,14,12,4,3,11,13,6,5,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:40CCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s1;s2;s2;s5;s6;s11;s12s13;s13;s15;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7433440 0.4027973 0.3048009 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= 10440 NPrTT= 51768 LenC2= 9812 LenP2D= 32284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.845146215908 -622.977783099097 -0.132636883189 -623.235496351166 -0.257713252070 -623.232631048746 0.002865302420 -623.238613439363 -0.005982390616 -623.238923734870 -0.000310295508 -623.238936066354 -0.000012331484 -623.238937351874 -0.000001285519 -623.238879491824 0.000057860049 -623.238879775325 -0.000000283501 -623.238879735819 0.000000039507 -623.238879995439 -0.000000259620 -623.238879998981 -0.000000003542 -623.238879999064 -0.000000000083 -623.238879999099 -0.000000000035 -623.238879999077 0.000000000022 -623.238879999 16 6.197237425472e+02 -3.732890017837e+03 1.345806355980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813816. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.77D+02 7.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 6.18D+01 1.39D+00. 120 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.23D-01 2.63D-02. 120 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.83D-05 3.23D-04. 50 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.41D-09 3.39D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.04D-13 2.26D-08. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 2.72D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 535 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.555 0.659 176.726 -3.224 0.644 124.494 334.264 -0.335 319.218 -12.765 -0.261 204.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3160.600S 2017-04-14T11:35:28.000+02:00 -9.91046 -9.91016 -9.89935 -9.89921 -9.89782 -9.89250 -9.88956 -9.88887 -9.88651 -9.88340 -9.88316 -9.88028 -9.87747 -9.87703 -9.87698 -9.87672 -0.78107 -0.74345 -0.72574 -0.69445 -0.65523 -0.64485 -0.63556 -0.61091 -0.60813 -0.56351 -0.55955 -0.54221 -0.51707 -0.49332 -0.45549 -0.42884 -0.42069 -0.40964 -0.38996 -0.38775 -0.38164 -0.37278 -0.36897 -0.36307 -0.35915 -0.34989 -0.33908 -0.33542 -0.33296 -0.32866 -0.31734 -0.31505 -0.30776 -0.30088 -0.29704 -0.29376 -0.28582 -0.28113 -0.27752 -0.26750 -0.25267 -0.24858 -0.20615 -0.19652 -0.02619 -0.02071 0.07804 0.08666 0.09316 0.09964 0.10852 0.11123 0.11253 0.11804 0.12097 0.12535 0.13203 0.13655 0.14394 0.14641 0.15291 0.15458 0.16068 0.16103 0.16537 0.17377 0.17712 0.18087 0.18431 0.18956 0.19092 0.19334 0.20250 0.20444 0.20955 0.21294 0.21634 0.22061 0.22893 0.23307 0.24882 0.25171 0.25737 0.26487 0.26967 0.27905 0.28069 0.28470 0.29640 0.29914 0.31664 0.32010 0.32696 0.33561 0.34176 0.34880 0.35058 0.35397 0.37160 0.38016 0.38237 0.39691 0.40067 0.40601 0.40785 0.41694 0.41845 0.42286 0.42821 0.43753 0.45040 0.45837 0.46422 0.46677 0.47449 0.49781 0.51498 0.51798 0.52305 0.54449 0.55832 0.56106 0.58824 0.59809 0.60248 0.63122 0.65090 0.66536 0.67493 0.69330 0.71360 0.73717 0.75946 0.77444 0.80920 0.85595 0.87909 0.89351 0.90817 0.92137 0.95214 0.96425 0.97544 0.98218 0.98805 1.00366 1.03322 1.04941 1.07863 1.08447 1.09304 1.09490 1.09682 1.10745 1.11599 1.12031 1.12780 1.13646 1.14757 1.15816 1.16580 1.17353 1.19203 1.21301 1.23106 1.24887 1.28621 1.29110 1.30570 1.31899 1.33619 1.37209 1.41495 1.45585 1.48932 1.50974 22.35981 22.54100 22.57525 22.60334 22.62610 22.62943 22.64099 22.64289 22.65719 22.66874 22.69804 22.72779 22.74096 22.76114 22.76971 22.83360 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 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 0.178159 0.187930 -0.491161 -0.490736 0.308390 0.322324 -0.748147 -0.745296 -0.746706 -0.745857 -0.600745 -0.406374 0.499010 -0.473704 -0.545353 -0.675580 0.199429 0.207123 0.199177 0.206920 0.211088 0.223354 0.226126 0.208747 0.211895 0.223271 0.221727 0.225860 0.210792 0.208497 0.211244 0.223843 0.229494 0.223504 0.230674 0.206240 0.207185 0.222064 0.213764 0.221827 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 C C C C C C C C C C C C C C C C 0.178159 0.187930 -0.084609 -0.084638 0.308390 0.322324 -0.087578 -0.101383 -0.088328 -0.102274 -0.371251 -0.182870 0.499010 -0.243029 -0.131928 -0.017925 0.00000 -9.45557397e-02 1.09370551e-01 4.46077739e-02 2.05555488e+02 6.59411157e-01 1.76725858e+02 -3.22372246e+00 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