Gaussian 09 GINC-KIMIK2133 CBGUSER 000061056 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2789.inp" -scrdir="/scratch/" chk=000061056.chk nprocshared=8 mem=31GB #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 000061056 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 16 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 1 15.9949146 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 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 39 3 4 9 14 5 15 16 7 17 18 6 19 8 20 21 10 11 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.428 0.972 1.5483 1.5504 1.5341 1.0951 1.5388 1.0976 1.0986 1.5423 1.0985 1.0987 1.5357 1.094 1.5393 1.0978 1.0975 1.5285 1.5322 1.0957 1.531 1.5291 1.0972 1.0936 1.0943 1.0952 1.0955 1.0953 1.0941 1.0953 1.0952 1.0953 1.0951 1.0944 1.0959 1.0947 1.0963 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 9 2 2 2 5 5 15 2 2 2 7 7 17 1 1 1 3 3 6 5 5 5 8 8 20 4 4 4 10 10 11 6 6 6 12 12 13 2 2 2 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 9 14 9 14 14 5 15 16 15 16 16 7 17 18 17 18 18 3 6 19 6 19 19 8 20 21 20 21 21 10 11 22 11 22 22 12 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.8125 111.2059 112.7489 107.5861 108.1088 108.5576 108.5285 117.7475 109.0506 107.1739 108.5524 107.4153 106.323 116.5947 108.853 107.9709 108.8863 108.1737 105.8373 108.5901 109.1644 107.2439 115.85 107.2447 108.4163 115.658 108.908 108.5354 108.2251 108.6107 106.5312 112.4336 109.5778 109.6146 109.5443 108.4956 107.0222 109.7413 112.3641 107.6898 109.7267 108.8726 108.3588 111.8617 110.9763 111.2749 106.2605 108.4109 107.8364 110.7716 111.3036 111.3935 107.9143 106.996 108.2867 110.8167 110.7938 111.3449 107.6646 108.0014 108.0785 111.1675 112.6624 109.862 108.6067 107.4218 106.8973 111.3399 109.5751 112.9923 107.3241 108.9969 106.3414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 4 4 4 9 9 9 14 14 14 3 3 3 9 9 9 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 3 3 3 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 6 6 6 13 13 13 23 23 23 6 6 6 12 12 12 23 23 23 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 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 6 19 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 24 25 26 24 25 26 24 25 26 1 6 19 1 6 19 1 6 19 10 11 22 10 11 22 10 11 22 8 20 21 8 20 21 8 20 21 12 13 23 12 13 23 12 13 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -71.6881 161.1621 43.8996 -176.1723 59.6331 -55.0712 62.2126 -61.982 -176.6863 -57.416 178.3893 63.6851 172.8584 -63.5366 50.915 -62.859 60.746 175.1976 54.6869 178.2919 -67.2565 -174.9736 -56.488 63.599 61.6733 -179.8411 -59.754 -55.8913 62.5943 -177.3186 53.7978 177.0152 -61.7894 178.2409 -58.5417 62.6537 -67.1785 56.039 177.2344 -57.191 -179.2616 63.5713 179.2212 57.1505 -60.0166 64.6461 -57.4245 -174.5917 -61.1362 60.9567 176.5555 175.9479 -61.9592 53.6396 55.3827 177.4756 -66.9256 -56.1312 66.2418 -174.5022 -178.5873 -56.2143 63.0417 66.137 -171.49 -52.2339 -174.3406 -54.2735 66.6892 -52.251 67.8161 -171.2213 64.256 -175.6769 -54.7142 -177.4711 -58.0232 62.2938 58.7464 178.1943 -61.4887 -58.6879 60.7599 -178.923 -50.8509 71.3212 -169.6184 -174.7778 -52.6057 66.4547 66.7853 -171.0426 -51.9822 46.8308 165.4008 -76.222 169.212 -72.2179 46.1592 -72.0336 46.5365 164.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 7773 LenP2D= 25202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.45D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00191 0.00225 0.00236 0.00249 0.00280 0.00323 0.00341 0.00355 0.00390 0.00420 0.00530 0.03072 0.03266 0.03376 0.03466 0.03554 0.03781 0.04489 0.04625 0.04654 0.04676 0.04776 0.04840 0.04889 0.04940 0.04969 0.05193 0.05332 0.05394 0.05425 0.05436 0.05454 0.05530 0.05540 0.05559 0.05576 0.05589 0.05926 0.07536 0.08827 0.09010 0.09285 0.12323 0.12680 0.12720 0.15563 0.15911 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16029 0.16069 0.16146 0.16285 0.16512 0.16612 0.16928 0.16936 0.17351 0.17718 0.18541 0.19670 0.20483 0.22048 0.23672 0.25102 0.27784 0.28332 0.28714 0.28762 0.29288 0.29310 0.29514 0.29765 0.30448 0.30809 0.31953 0.33376 0.33846 0.33880 0.33882 0.33964 0.33988 0.34084 0.34107 0.34168 0.34185 0.34191 0.34204 0.34207 0.34212 0.34219 0.34231 0.34240 0.34283 0.34330 0.34346 0.34403 0.34445 0.34941 0.35477 0.36843 0.42011 0.52731 RFO step: Lambda=-5.39406043D-07. 1 2 3 0.00120936 0.00000359 0.00000000 0.00000314 0.00000043 0.00000043 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 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 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 2.80404 1.87330 2.93577 2.93658 2.92612 2.10144 2.92681 2.09850 2.09700 2.93502 2.10065 2.10016 2.91048 2.10043 2.94179 2.09497 2.09765 2.92463 2.92511 2.09751 2.92697 2.92495 2.10148 2.08769 2.08977 2.09263 2.09005 2.09303 2.08892 2.09000 2.09074 2.09281 2.09202 2.09055 2.08986 2.08948 2.09192 2.08423 1.89423 1.90378 1.95529 1.88294 1.95177 1.87187 1.89504 2.02380 1.89668 1.89578 1.88496 1.88957 1.86717 2.04077 1.88915 1.89251 1.89272 1.88604 1.85418 1.94154 1.86562 1.90326 1.93776 1.90108 1.91411 2.05442 1.87253 1.87044 1.90622 1.88712 1.86456 1.95996 1.91589 1.89346 1.92736 1.88741 1.87737 1.96163 1.97505 1.84163 1.93574 1.86849 1.87332 1.94523 1.95846 1.92979 1.87086 1.88088 1.87504 1.93448 1.93042 1.95651 1.88075 1.87735 1.88147 1.94194 1.94293 1.93138 1.88415 1.88039 1.88050 1.94842 1.94214 1.92965 1.88618 1.88311 1.87145 1.93782 1.93032 1.93365 1.88840 1.86884 1.90304 -1.00697 -3.12501 1.09011 -3.07268 1.08432 -0.94114 1.04004 -1.08615 -3.11161 -1.04481 3.11219 1.08673 3.08311 -1.05761 0.94681 -1.02754 1.11493 3.11935 1.04818 -3.09254 -1.08812 -3.08919 -0.99074 1.10232 1.05048 -3.13425 -1.04119 -1.01146 1.08699 -3.10313 0.93641 3.01175 -1.16196 3.06881 -1.13904 0.97044 -1.19841 0.87692 2.98640 -1.01924 3.11279 1.06587 3.12333 0.97217 -1.07475 1.12041 -1.03074 -3.07766 -1.27841 0.87820 2.87536 2.88434 -1.24224 0.75492 0.78257 2.93918 -1.34685 -0.99272 1.21674 -3.02317 -3.13227 -0.92281 1.12047 1.12813 -2.94560 -0.90232 -3.08767 -1.00275 1.09760 -0.94296 1.14196 -3.04087 1.10689 -3.09138 -0.99103 -3.09513 -0.99266 1.09809 1.01785 3.12032 -1.07211 -1.03818 1.06430 -3.12814 -0.88377 1.22519 -2.98027 -3.11419 -1.00523 1.07249 1.13050 -3.04373 -0.96600 0.97798 3.07459 -1.09631 -3.08211 -0.98549 1.12679 -1.04658 1.05003 -3.12087 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00090 0.00044 0.00039 0.00066 -0.00029 -0.00030 -0.00032 -0.00049 -0.00049 -0.00052 -0.00034 -0.00034 -0.00037 -0.00119 -0.00128 -0.00088 -0.00150 -0.00159 -0.00120 -0.00154 -0.00163 -0.00123 -0.00036 -0.00067 -0.00075 -0.00039 -0.00069 -0.00078 -0.00016 -0.00047 -0.00056 0.00053 -0.00003 -0.00004 -0.00005 -0.00003 -0.00017 -0.00010 0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00005 -0.00005 -0.00005 0.00005 -0.00008 0.00001 -0.00005 -0.00003 -0.00002 0.00015 -0.00008 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00020 -0.00019 0.00003 0.00016 0.00020 -0.00012 0.00013 -0.00003 0.00002 0.00005 -0.00005 0.00000 0.00010 -0.00001 -0.00003 -0.00001 -0.00006 -0.00014 -0.00033 -0.00011 0.00000 0.00013 0.00045 0.00011 -0.00037 0.00014 0.00005 0.00025 -0.00020 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00011 -0.00033 0.00010 0.00005 0.00001 0.00009 0.00023 0.00006 -0.00006 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-0.00039 -0.00061 -0.00046 -0.00053 0.00280 0.00278 0.00266 0.00271 0.00269 0.00257 0.00280 0.00278 0.00266 2.80457 1.87327 2.93573 2.93653 2.92609 2.10127 2.92671 2.09852 2.09699 2.93503 2.10062 2.10017 2.91044 2.10038 2.94174 2.09503 2.09758 2.92465 2.92506 2.09748 2.92694 2.92509 2.10139 2.08768 2.08981 2.09262 2.09003 2.09300 2.08889 2.08999 2.09073 2.09279 2.09198 2.09053 2.08987 2.08949 2.09188 2.08424 1.89420 1.90380 1.95509 1.88275 1.95180 1.87203 1.89523 2.02368 1.89681 1.89575 1.88498 1.88962 1.86712 2.04077 1.88924 1.89250 1.89269 1.88603 1.85413 1.94140 1.86529 1.90315 1.93776 1.90121 1.91456 2.05453 1.87216 1.87058 1.90627 1.88736 1.86436 1.95996 1.91592 1.89347 1.92737 1.88740 1.87734 1.96173 1.97471 1.84173 1.93579 1.86850 1.87341 1.94546 1.95852 1.92973 1.87075 1.88085 1.87495 1.93453 1.93039 1.95646 1.88076 1.87736 1.88148 1.94195 1.94299 1.93144 1.88409 1.88035 1.88047 1.94847 1.94234 1.92952 1.88617 1.88309 1.87136 1.93788 1.93033 1.93370 1.88835 1.86891 1.90291 -1.01410 -3.13185 1.08298 -3.07116 1.08579 -0.93967 1.04164 -1.08459 -3.11005 -1.04320 3.11376 1.08829 3.08411 -1.05657 0.94783 -1.02676 1.11574 3.12014 1.04931 -3.09137 -1.08697 -3.08852 -0.99002 1.10292 1.05125 -3.13343 -1.04049 -1.01103 1.08747 -3.10277 0.93587 3.01071 -1.16236 3.06838 -1.13998 0.97014 -1.19886 0.87597 2.98609 -1.01937 3.11263 1.06573 3.12310 0.97191 -1.07499 1.12027 -1.03091 -3.07782 -1.28046 0.87598 2.87279 2.88267 -1.24408 0.75274 0.78044 2.93688 -1.34949 -0.99222 1.21711 -3.02280 -3.13138 -0.92205 1.12122 1.12910 -2.94476 -0.90149 -3.08861 -1.00368 1.09664 -0.94387 1.14106 -3.04181 1.10593 -3.09232 -0.99200 -3.09537 -0.99292 1.09786 1.01759 3.12004 -1.07236 -1.03841 1.06404 -3.12837 -0.88457 1.22455 -2.98099 -3.11467 -1.00555 1.07210 1.12989 -3.04418 -0.96653 0.98078 3.07737 -1.09365 -3.07939 -0.98280 1.12936 -1.04378 1.05281 -3.11821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.005870 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.629038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 39 3 4 9 14 5 15 16 7 17 18 6 19 8 20 21 10 11 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4838 0.9913 1.5535 1.554 1.5484 1.112 1.5488 1.1105 1.1097 1.5531 1.1116 1.1114 1.5402 1.1115 1.5567 1.1086 1.11 1.5476 1.5479 1.11 1.5489 1.5478 1.1121 1.1048 1.1059 1.1074 1.106 1.1076 1.1054 1.106 1.1064 1.1075 1.107 1.1063 1.1059 1.1057 1.107 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 9 2 2 2 5 5 15 2 2 2 7 7 17 1 1 1 3 3 6 5 5 5 8 8 20 4 4 4 10 10 11 6 6 6 12 12 13 2 2 2 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 9 14 9 14 14 5 15 16 15 16 16 7 17 18 17 18 18 3 6 19 6 19 19 8 20 21 20 21 21 10 11 22 11 22 22 12 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.5311 109.0788 112.0298 107.8846 111.8282 107.2505 108.5777 115.9552 108.6715 108.6202 108.0004 108.2643 106.9808 116.9276 108.2402 108.4327 108.4447 108.062 106.2368 111.2421 106.8924 109.0486 111.0253 108.9238 109.6705 117.7098 107.2882 107.1682 109.2184 108.1237 106.8316 112.2977 109.7726 108.4871 110.4298 108.1407 107.5653 112.393 113.1618 105.5175 110.91 107.0566 107.3336 111.4534 112.2117 110.5686 107.1925 107.7667 107.432 110.8378 110.6051 112.0995 107.759 107.5641 107.8001 111.265 111.3216 110.6601 107.9539 107.7386 107.745 111.6361 111.2762 110.5609 108.0704 107.8941 107.2263 111.0291 110.5993 110.7902 108.1972 107.0769 109.036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 39 39 39 4 4 4 9 9 9 14 14 14 3 3 3 9 9 9 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 3 3 3 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 6 6 6 13 13 13 23 23 23 6 6 6 12 12 12 23 23 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 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 6 19 5 15 16 5 15 16 5 15 16 7 17 18 7 17 18 7 17 18 24 25 26 24 25 26 24 25 26 1 6 19 1 6 19 1 6 19 10 11 22 10 11 22 10 11 22 8 20 21 8 20 21 8 20 21 12 13 23 12 13 23 12 13 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -57.6952 -179.0502 62.4587 -176.0516 62.127 -53.9234 59.5897 -62.2317 -178.2821 -59.863 178.3156 62.2652 176.6494 -60.5965 54.2483 -58.8735 63.8806 178.7254 60.0563 -177.1897 -62.3449 -176.9974 -56.7652 63.1584 60.1883 -179.5794 -59.6559 -57.9523 62.2799 -177.7965 53.6524 172.5605 -66.5753 175.8298 -65.2621 55.602 -68.6641 50.244 171.1082 -58.3981 178.3499 61.0698 178.9535 55.7014 -61.5787 64.195 -59.057 -176.3372 -73.2473 50.3172 164.7459 165.2606 -71.1748 43.2538 44.8378 168.4023 -77.169 -56.8786 69.7139 -173.215 -179.4656 -52.8732 64.1979 64.6372 -168.7703 -51.6992 -176.9103 -57.4533 62.8881 -54.0276 65.4293 -174.2293 63.4199 -177.1232 -56.7818 -177.338 -56.8751 62.916 58.3183 178.7813 -61.4276 -59.4833 60.9796 -179.2292 -50.6365 70.1981 -170.757 -178.4302 -57.5955 61.4493 64.7726 -174.3927 -55.3479 56.034 176.1612 -62.8137 -176.5918 -56.4645 64.5605 -59.9649 60.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.981424 0.000000 2.409941 1.548261 0.000000 4.385132 1.550355 2.556800 0.000000 1.427956 2.642590 1.538762 3.981809 0.000000 2.416025 4.018688 2.605149 5.155866 1.535692 0.000000 5.416283 2.631153 3.972432 1.542253 5.258941 6.559155 0.000000 3.011918 5.245228 3.991333 6.533550 2.602841 1.539270 7.856235 0.000000 3.640956 1.534114 2.566626 2.497126 3.198022 4.632392 3.094964 5.624384 0.000000 5.301565 3.121792 4.492006 2.552257 5.547875 6.899283 1.528497 8.079000 3.732217 0.000000 6.740846 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3.974157 6.501794 2.650517 1.556727 7.884371 0.000000 3.625465 1.548438 2.572111 2.569411 3.143960 4.595372 3.154710 5.617399 0.000000 5.429628 3.159054 4.545006 2.575172 5.603999 6.896289 1.547649 8.216899 3.764691 0.000000 6.848712 3.975840 5.057146 2.536695 6.493007 7.568841 1.547901 9.031053 4.549416 2.542367 0.000000 3.895349 5.586747 4.457819 6.876433 3.157944 2.580613 8.187492 1.548885 5.517251 8.657158 9.379627 0.000000 3.078652 5.828664 4.750931 7.173826 3.292864 2.591255 8.430420 1.547815 6.196239 8.487953 9.681541 2.550693 0.000000 2.689017 1.112032 2.170529 2.162488 2.863438 4.225148 2.875830 5.453873 2.175189 2.794839 4.284686 5.930285 5.721884 0.000000 3.441585 2.179738 1.110478 2.767818 2.166780 2.808423 4.250434 4.169350 2.821241 5.135145 5.148274 4.424332 5.233376 3.085051 0.000000 2.808549 2.178483 1.109687 2.698128 2.169670 2.690340 4.164043 4.230513 3.518120 4.614164 5.057725 5.026666 4.927621 2.499929 1.784473 0.000000 5.020954 2.175291 2.748624 1.111618 4.228479 5.184190 2.177257 6.609291 2.825489 3.520256 2.720331 6.844906 7.489964 3.076144 2.518119 3.017970 0.000000 4.534740 2.177630 2.698476 1.111357 4.152177 5.031931 2.172029 6.549280 3.516258 2.832741 2.741970 7.152311 7.178726 2.489164 3.044752 2.389304 1.778108 0.000000 2.124555 2.931373 2.179636 4.337584 1.111498 2.181744 5.528930 2.812310 2.860116 5.967787 6.819771 2.730861 3.527224 3.309380 2.457582 3.082130 4.476824 4.772440 0.000000 2.551590 4.232572 2.846921 5.184140 2.148476 1.108611 6.612182 2.188284 5.152887 6.864964 7.603755 3.528962 2.779534 4.308351 3.303614 2.552998 5.430089 4.922416 3.069352 0.000000 3.366229 4.143131 2.618159 5.008976 2.147919 1.110030 6.522004 2.175002 4.749823 7.144410 7.437527 2.842534 3.519563 4.645838 2.436347 2.753565 4.898564 4.981230 2.598773 1.781530 0.000000 5.795084 2.902187 4.317726 2.176589 5.483126 6.818124 1.109956 8.098869 2.818899 2.167236 2.159866 8.197173 8.674623 3.256404 4.480839 4.757249 2.501325 3.083098 5.525281 7.092066 6.825326 0.000000 4.123976 6.081993 4.663172 7.178698 3.537788 2.141576 8.631434 1.112053 6.534873 9.025643 9.670489 2.155492 2.158248 6.317616 4.726767 4.750996 7.204277 7.120295 3.790088 2.488414 2.387009 8.907762 0.000000 4.378142 2.206689 3.537783 2.840038 4.143197 5.635438 2.834744 6.636863 1.104759 3.278709 4.264933 6.522835 7.093115 2.517807 3.841189 4.363527 3.222997 3.851414 3.874171 6.126753 5.836792 2.242669 7.585826 0.000000 3.151860 2.217029 2.829202 3.543474 2.807232 4.278033 4.179629 5.045248 1.105856 4.563771 5.622094 4.816316 5.494949 2.557589 3.177699 3.849604 3.832243 4.371595 2.262780 4.942164 4.597181 3.846515 6.047722 1.779225 0.000000 4.359455 2.197450 2.855163 2.823374 3.535001 4.802527 3.488074 5.806084 1.107374 4.447241 4.647564 5.526809 6.615208 3.101990 2.653842 3.844249 2.627195 3.824076 3.107339 5.479261 4.714853 3.025538 6.635911 1.787003 1.784071 0.000000 6.448775 4.192445 5.623245 3.535915 6.664614 7.986976 2.199149 9.285177 4.582775 1.106007 2.751068 9.676408 9.522030 3.840547 6.165160 5.714367 4.356578 3.817853 6.965051 7.966172 8.231829 2.536569 10.113635 3.898609 5.374952 5.210921 0.000000 5.411161 3.461603 4.602046 2.814460 5.677868 6.819279 2.197378 8.190794 4.421947 1.107585 2.840330 8.819405 8.406828 2.964299 5.277225 4.406561 3.820467 2.621333 6.230235 6.611939 7.092071 3.095784 8.924201 4.140374 5.170394 5.125356 1.788093 0.000000 4.752378 2.878248 4.309435 2.879125 5.108273 6.493591 2.214587 7.689758 3.298439 1.105408 3.518298 8.082602 7.829657 2.268831 5.030150 4.522203 3.882937 3.272755 5.397193 6.519092 6.879079 2.511949 8.578107 2.765577 3.892297 4.177756 1.784114 1.788077 0.000000 7.678154 4.830630 6.041018 3.511534 7.419642 8.570461 2.204761 10.004504 5.221568 2.791390 1.105979 10.310241 10.593762 5.029049 6.167674 6.085955 3.735655 3.772359 7.690521 8.615134 8.482643 2.508200 10.687467 4.728796 6.272214 5.352379 2.540528 3.205673 3.791001 0.000000 7.210551 4.243358 5.146269 2.771394 6.631834 7.618216 2.205773 9.074047 4.687588 3.515185 1.106372 9.322732 9.882827 4.797000 4.996126 5.212252 2.487715 3.072259 6.881495 7.741605 7.332438 2.519085 9.653700 4.526500 5.791483 4.521582 3.778078 3.853442 4.384289 1.789307 0.000000 6.928617 4.286051 5.175906 2.811126 6.638649 7.577778 2.198213 9.092414 5.165641 2.807916 1.107468 9.610776 9.706615 4.477168 5.340780 4.934994 3.103106 2.554604 7.129652 7.456841 7.453656 3.091256 9.656691 5.010516 6.195954 5.342476 3.098206 2.655480 3.848712 1.787744 1.788134 0.000000 4.431182 5.542154 4.365966 6.681021 3.363122 2.784763 8.031036 2.211119 5.425052 8.690286 9.115766 1.107049 3.524438 6.079527 4.057809 4.977800 6.473577 6.996132 2.872536 3.814206 2.604485 8.004619 2.543593 6.471684 4.868504 5.219606 9.705529 8.892562 8.221191 10.068826 8.932348 9.379730 0.000000 3.524145 5.171933 4.302915 6.570331 2.949712 2.932190 7.749892 2.205991 4.881884 8.148433 9.041650 1.106269 2.796317 5.456677 4.382076 5.035808 6.615950 6.973952 2.244440 3.912074 3.360700 7.659653 3.091408 5.805705 4.042923 4.975239 9.117377 8.410852 7.484292 9.902507 9.042815 9.362924 1.791410 0.000000 4.795392 6.673004 5.555558 7.980230 4.218040 3.533907 9.279085 2.196644 6.548394 9.717024 10.483181 1.105908 2.816073 6.973582 5.517916 6.086152 7.944518 8.248248 3.786149 4.361205 3.791296 9.266276 2.464522 7.522946 5.782702 6.550289 10.727968 9.876487 9.104100 11.407847 10.420830 10.714806 1.789116 1.780868 0.000000 3.216793 6.025552 4.926451 7.265529 3.636407 2.828566 8.525573 2.201495 6.634526 8.478992 9.712359 3.518070 1.105706 5.804569 5.513790 4.859451 7.661886 7.106750 4.153173 2.561746 3.779917 8.901149 2.505005 7.506024 6.046166 7.128999 9.521560 8.255663 7.872775 10.635217 9.977153 9.614996 4.382149 3.831456 3.813673 0.000000 4.116430 6.859248 5.788290 8.230055 4.302892 3.547140 9.478941 2.197009 7.105685 9.540432 10.747376 2.776902 1.106998 6.768908 6.192612 6.005586 8.507807 8.267841 4.373313 3.787421 4.346048 9.672954 2.500527 7.992479 6.325656 7.477602 10.560330 9.486592 8.845638 11.653854 10.924961 10.797232 3.810680 3.095575 2.587366 1.792350 0.000000 2.477873 5.356102 4.528578 6.799070 3.023363 2.876426 7.925106 2.196376 5.596215 7.874015 9.270141 2.843498 1.102929 5.135896 5.142879 4.837534 7.213517 6.902982 3.142422 3.150137 3.906275 8.103985 3.087793 6.396746 4.805039 6.135723 8.861994 7.868107 7.119990 10.114377 9.544789 9.364678 3.847400 2.641835 3.236084 1.776308 1.799540 0.000000 0.991307 2.644064 2.662116 4.093141 2.029638 3.297207 4.940424 4.058798 3.069988 4.735214 6.371671 4.566741 3.939778 2.096075 3.647264 3.107660 4.787755 4.330395 2.397243 3.474087 4.123075 5.147037 5.057208 3.643822 2.595816 3.972232 5.696042 4.835631 3.946706 7.108693 6.814538 6.541438 5.052348 4.004246 5.474828 4.127144 4.915635 3.174354 0.000000 1.9004031 0.2520268 0.2469782 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= 179 179 179 179 179 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 7733 LenP2D= 25033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.47D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 180 180 180 180 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.874254748192 -547.002836553418 -0.128581805226 -547.314849181993 -0.312012628575 -547.319950338663 -0.005101156670 -547.323808736126 -0.003858397463 -547.323862536270 -0.000053800144 -547.323867951504 -0.000005415234 -547.323778200159 0.000089751345 -547.323778562793 -0.000000362634 -547.323778559403 0.000000003389 -547.323778600348 -0.000000040945 -547.323778600898 -0.000000000550 -547.323778601011 -0.000000000114 -547.323778601016 -0.000000000005 -547.323778601 14 5.449984965229e+02 -3.001944991318e+03 1.044510814213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854231. IVT= 120548 IEndB= 120548 NGot= 4160749568 MDV= 4021959490 LenX= 4021959490 LenY= 4021925925 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59674879e-01 5.07964817e-01 -2.71101740e-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 8 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 1 -0.010321504 -0.031411059 0.002246797 0.002720240 0.009763923 -0.002206916 0.001352841 0.004761507 0.011263888 -0.006641689 -0.006290549 0.001305528 0.007143108 0.018610905 -0.000413235 0.007065925 -0.004214501 0.005221236 0.000002591 -0.001052949 0.006330001 0.012866972 -0.001698493 -0.011359648 -0.007218521 -0.003661357 -0.003759536 -0.000984233 -0.001228796 -0.004794311 0.001346816 0.003509065 -0.000945943 -0.010598943 0.004897861 -0.000042082 -0.012487748 -0.005222492 0.000571715 0.001017324 -0.009410514 -0.001000020 0.000938670 0.008750350 0.001993531 0.000376800 -0.003775356 0.007108362 -0.000566403 0.007841883 0.000769546 0.001284414 -0.004298532 0.007519924 -0.003340430 0.012218049 -0.007288537 0.003084276 -0.004476917 0.006061824 0.002507341 0.007284876 0.001786764 -0.000568733 0.004611964 -0.007501258 -0.004067307 0.003052509 0.005656922 0.006143625 -0.001204598 -0.003250709 -0.007444035 0.001088689 -0.005797703 0.000515141 0.006812848 0.001578185 0.006312340 -0.002022857 -0.002140478 -0.001538756 -0.004001499 0.005986244 -0.005534968 -0.003518162 -0.004490829 0.006429860 -0.001725020 -0.002451058 0.000796562 0.007025392 0.002893674 -0.000522280 -0.003821553 0.006244819 0.001961054 0.007853107 0.000194601 0.004572571 -0.002945282 -0.003498636 -0.006646454 0.000553258 -0.003684189 0.003335733 -0.005033390 0.003051698 -0.009214170 -0.001214989 -0.000330501 0.006428417 -0.000542967 -0.000673582 0.009493554 -0.005864353 -0.012156089 0.031411059 0.006336456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.336095522608 -547.336192006738 -0.000096484130 -547.336192670917 -0.000000664179 -547.336138831481 0.000053839437 -547.336138783784 0.000000047697 -547.336139146775 -0.000000362991 -547.336139161076 -0.000000014301 -547.336139169371 -0.000000008295 -547.336139169417 -0.000000000046 -547.336139169420 -0.000000000003 -547.336139169 10 5.442537061057e+02 -2.979582668096e+03 1.033776281980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854231. IVT= 120548 IEndB= 120548 NGot= 4160749568 MDV= 4021959490 LenX= 4021959490 LenY= 4021925925 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= 16653 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 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 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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 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 1 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13238 0.85944 0.94531 0.92621 1.18299 1.03882 1.20812 0.41227 0.33724 0.41447 1.17434 0.81409 0.71911 0.57937 0.86090 0.89556 0.85009 0.03135 0.09603 -0.00453 1.17431 0.81410 0.72254 0.64253 0.86005 0.90891 0.88802 0.04000 0.23933 0.15764 1.17434 0.81413 0.72352 0.64802 0.85710 0.90564 0.88103 0.03916 0.21194 0.16147 1.17447 0.81401 0.73961 0.57795 0.90441 0.71289 0.91236 0.05671 -0.00778 0.18162 1.17431 0.81414 0.72496 0.63860 0.86143 0.92028 0.87579 0.04043 0.22387 0.16068 1.17435 0.81416 0.72328 0.55308 0.85361 0.86101 0.88785 0.03163 0.03517 0.10390 1.17437 0.81416 0.72403 0.56469 0.86127 0.85748 0.87724 0.08225 0.01400 0.06079 1.17424 0.81432 0.72277 0.70776 0.91855 0.90307 0.88482 0.23570 0.22722 0.17733 1.17427 0.81433 0.72502 0.69482 0.91603 0.86992 0.91396 0.23059 0.14170 0.23839 1.17427 0.81429 0.72493 0.69970 0.88919 0.91204 0.89605 0.18436 0.22936 0.19335 1.17427 0.81433 0.72534 0.69310 0.91452 0.89160 0.89226 0.24090 0.19289 0.19006 1.17427 0.81434 0.72595 0.68839 0.91224 0.87140 0.91803 0.19795 0.14499 0.24679 0.51805 0.28610 0.51148 0.29632 0.51222 0.27430 0.51324 0.29434 0.51303 0.29319 0.51965 0.27637 0.51092 0.27152 0.51358 0.29215 0.51822 0.27680 0.51786 0.29057 0.51219 0.26387 0.51381 0.26588 0.50990 0.27680 0.51106 0.27665 0.50973 0.28188 0.51331 0.27078 0.51130 0.27568 0.51154 0.27540 0.51008 0.28368 0.51177 0.27951 0.51185 0.27535 0.51125 0.27533 0.51163 0.28193 0.51193 0.29713 0.50818 0.24797 0.49132 0.17896 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 O 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 H -0.457244 -0.016301 -0.447430 -0.416356 -0.066249 -0.434493 -0.038052 -0.030287 -0.765788 -0.719041 -0.717557 -0.729278 -0.694334 0.195847 0.192191 0.213479 0.192421 0.193780 0.203975 0.217561 0.194266 0.204980 0.191572 0.223938 0.220311 0.213300 0.212291 0.208394 0.215907 0.213013 0.213057 0.206234 0.208713 0.212801 0.213423 0.206442 0.190943 0.243850 0.329723 0.00000 6.30973874e-01 5.21355973e-01 -1.30634455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6038 1.3252 -0.3320 2.1067 -88.3027 -87.8524 -84.1598 -3.8849 -1.6827 1.0144 -1.5311 -1.0808 2.6118 -3.8849 -1.6827 1.0144 -0.9675 8.5397 8.5918 5.6714 8.2408 3.5147 -3.5849 -5.0901 3.2566 -0.5433 -5525.4300 -548.2863 -457.8153 -29.2729 -64.9785 6.1451 1.2196 -22.6395 -5.4432 -1047.4812 -1002.9158 -163.2958 -8.7635 -11.0444 1.6348 0 -547.3361392 6.839E-9 2.143E-5 -1.1383023,-0.8035231,1.9418254,-2.8883396,-1.25103,0.7541801 C01 [X(C12H26O1)] 0.6309739 0.521356 -0.1306345 @ 0.000060524 -0.000008935 0.000044143 -0.000036254 -0.000009393 0.000060644 -0.000012164 -0.000005750 -0.000063383 0.000027784 0.000006256 -0.000011613 -0.000004126 0.000006393 0.000013205 0.000027326 0.000028021 -0.000020157 -0.000035503 -0.000007192 -0.000032731 -0.000072768 -0.000030658 0.000028448 0.000033120 0.000006550 -0.000005056 -0.000007663 0.000012924 0.000021449 0.000010660 -0.000005045 0.000024623 0.000022771 -0.000007307 0.000004115 0.000103182 0.000007371 -0.000011939 0.000021496 0.000005879 -0.000006363 0.000002206 0.000006402 0.000015989 0.000002888 0.000006995 0.000026633 -0.000008071 -0.000000993 -0.000011461 0.000003919 -0.000001518 0.000000394 0.000000481 -0.000009633 -0.000015967 -0.000000041 -0.000019859 0.000009035 -0.000013295 -0.000008813 -0.000004265 -0.000002225 -0.000000399 -0.000002341 0.000026480 -0.000016727 0.000003466 -0.000003314 -0.000010803 -0.000015183 -0.000007529 -0.000003356 -0.000001075 -0.000004652 -0.000004653 -0.000002691 0.000004161 -0.000000381 -0.000010088 -0.000000406 0.000000504 -0.000005368 -0.000003735 -0.000005753 -0.000007758 0.000007321 0.000004959 -0.000007330 0.000006257 0.000008623 -0.000008400 0.000001812 0.000006882 -0.000007344 0.000014562 0.000003087 -0.000003436 -0.000023298 0.000013983 -0.000002006 -0.000008608 0.000011320 0.000001948 -0.000024058 0.000014304 0.000014948 -0.000042490 -0.000015716 -0.000006504 -0.000030600 0.000018618 0.000007357 -0.000036151 0.000003812 -0.000013941 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000061056 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3459.inp" -scrdir="/scratch/" chk=000061056-Freq.chk nprocshared=8 mem=31GB #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 000061056 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 16 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 1 15.9949146 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 1.0078250 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 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 (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| 0.000233 0.000067 0.125218 0.027691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.2165304604 182 416 182 53 53 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 39 39 39 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037536 0.000000 2.503167 1.553543 0.000000 4.440900 1.553969 2.531114 0.000000 1.483832 2.630295 1.548802 3.959892 0.000000 2.429399 3.966880 2.546088 5.063226 1.540162 0.000000 5.508757 2.648224 3.972204 1.553145 5.264165 6.500802 0.000000 3.170377 5.269380 3.974157 6.501794 2.650518 1.556727 7.884371 0.000000 3.625466 1.548439 2.572111 2.569411 3.143960 4.595373 3.154710 5.617400 0.000000 5.429628 3.159054 4.545006 2.575172 5.603999 6.896289 1.547648 8.216900 3.764691 0.000000 6.848712 3.975840 5.057146 2.536696 6.493007 7.568842 1.547901 9.031053 4.549416 2.542366 0.000000 3.895348 5.586748 4.457819 6.876432 3.157944 2.580613 8.187493 1.548884 5.517252 8.657159 9.379627 0.000000 3.078652 5.828665 4.750932 7.173826 3.292865 2.591256 8.430421 1.547816 6.196240 8.487954 9.681542 2.550693 0.000000 2.689017 1.112032 2.170529 2.162487 2.863438 4.225148 2.875830 5.453873 2.175189 2.794839 4.284686 5.930285 5.721884 0.000000 3.441585 2.179738 1.110478 2.767817 2.166780 2.808423 4.250435 4.169351 2.821241 5.135145 5.148273 4.424333 5.233377 3.085051 0.000000 2.808549 2.178483 1.109687 2.698128 2.169670 2.690340 4.164043 4.230513 3.518121 4.614164 5.057725 5.026666 4.927621 2.499929 1.784474 0.000000 5.020954 2.175291 2.748623 1.111617 4.228479 5.184190 2.177257 6.609292 2.825489 3.520256 2.720331 6.844907 7.489964 3.076144 2.518119 3.017970 0.000000 4.534740 2.177630 2.698476 1.111358 4.152176 5.031931 2.172030 6.549280 3.516258 2.832741 2.741971 7.152311 7.178726 2.489163 3.044751 2.389304 1.778107 0.000000 2.124555 2.931373 2.179636 4.337583 1.111498 2.181744 5.528930 2.812310 2.860117 5.967787 6.819771 2.730861 3.527225 3.309380 2.457583 3.082130 4.476825 4.772440 0.000000 2.551590 4.232572 2.846922 5.184140 2.148476 1.108611 6.612183 2.188284 5.152888 6.864964 7.603756 3.528962 2.779535 4.308352 3.303614 2.552998 5.430089 4.922415 3.069353 0.000000 3.366228 4.143131 2.618159 5.008976 2.147919 1.110030 6.522004 2.175003 4.749823 7.144410 7.437527 2.842535 3.519563 4.645838 2.436347 2.753565 4.898564 4.981229 2.598774 1.781529 0.000000 5.795084 2.902186 4.317726 2.176589 5.483125 6.818124 1.109956 8.098869 2.818898 2.167236 2.159866 8.197173 8.674623 3.256404 4.480838 4.757249 2.501325 3.083099 5.525281 7.092066 6.825326 0.000000 4.123976 6.081993 4.663172 7.178697 3.537788 2.141575 8.631434 1.112053 6.534874 9.025643 9.670489 2.155492 2.158248 6.317616 4.726767 4.750996 7.204277 7.120295 3.790088 2.488413 2.387009 8.907762 0.000000 4.378142 2.206689 3.537783 2.840038 4.143197 5.635439 2.834743 6.636864 1.104758 3.278709 4.264932 6.522836 7.093115 2.517807 3.841190 4.363528 3.222997 3.851414 3.874171 6.126753 5.836792 2.242668 7.585826 0.000000 3.151860 2.217030 2.829201 3.543474 2.807231 4.278032 4.179629 5.045248 1.105856 4.563772 5.622094 4.816316 5.494949 2.557589 3.177699 3.849603 3.832243 4.371595 2.262780 4.942164 4.597181 3.846514 6.047721 1.779226 0.000000 4.359455 2.197450 2.855164 2.823373 3.535002 4.802528 3.488074 5.806085 1.107374 4.447240 4.647564 5.526809 6.615208 3.101989 2.653843 3.844250 2.627196 3.824076 3.107339 5.479262 4.714854 3.025537 6.635912 1.787002 1.784071 0.000000 6.448775 4.192445 5.623245 3.535915 6.664614 7.986976 2.199148 9.285177 4.582775 1.106006 2.751067 9.676408 9.522031 3.840547 6.165160 5.714367 4.356577 3.817853 6.965051 7.966172 8.231828 2.536569 10.113634 3.898608 5.374952 5.210921 0.000000 5.411161 3.461602 4.602047 2.814461 5.677868 6.819279 2.197378 8.190794 4.421947 1.107585 2.840330 8.819405 8.406828 2.964299 5.277225 4.406560 3.820467 2.621334 6.230235 6.611939 7.092070 3.095784 8.924201 4.140374 5.170394 5.125356 1.788093 0.000000 4.752378 2.878247 4.309435 2.879125 5.108273 6.493590 2.214586 7.689758 3.298439 1.105408 3.518298 8.082602 7.829657 2.268830 5.030150 4.522203 3.882936 3.272755 5.397193 6.519092 6.879078 2.511948 8.578106 2.765577 3.892297 4.177755 1.784114 1.788076 0.000000 7.678154 4.830630 6.041017 3.511534 7.419642 8.570461 2.204761 10.004504 5.221568 2.791390 1.105978 10.310241 10.593763 5.029049 6.167673 6.085955 3.735655 3.772360 7.690522 8.615134 8.482643 2.508200 10.687467 4.728796 6.272214 5.352379 2.540528 3.205674 3.791001 0.000000 7.210551 4.243357 5.146268 2.771394 6.631833 7.618216 2.205773 9.074047 4.687588 3.515184 1.106372 9.322732 9.882828 4.797000 4.996125 5.212252 2.487715 3.072259 6.881496 7.741605 7.332437 2.519085 9.653700 4.526499 5.791483 4.521582 3.778078 3.853442 4.384289 1.789307 0.000000 6.928617 4.286050 5.175906 2.811126 6.638648 7.577778 2.198213 9.092414 5.165641 2.807916 1.107468 9.610776 9.706616 4.477168 5.340780 4.934994 3.103105 2.554604 7.129652 7.456842 7.453655 3.091256 9.656691 5.010515 6.195953 5.342475 3.098206 2.655481 3.848712 1.787744 1.788133 0.000000 4.431182 5.542154 4.365966 6.681021 3.363122 2.784763 8.031037 2.211119 5.425052 8.690286 9.115767 1.107049 3.524438 6.079527 4.057809 4.977801 6.473577 6.996132 2.872536 3.814206 2.604486 8.004619 2.543592 6.471684 4.868503 5.219606 9.705529 8.892562 8.221191 10.068826 8.932348 9.379730 0.000000 3.524144 5.171933 4.302915 6.570331 2.949712 2.932190 7.749892 2.205991 4.881884 8.148433 9.041650 1.106269 2.796317 5.456677 4.382077 5.035808 6.615950 6.973951 2.244440 3.912074 3.360700 7.659653 3.091407 5.805705 4.042922 4.975239 9.117377 8.410852 7.484291 9.902506 9.042814 9.362924 1.791410 0.000000 4.795392 6.673004 5.555558 7.980229 4.218040 3.533907 9.279085 2.196644 6.548394 9.717024 10.483182 1.105908 2.816073 6.973582 5.517917 6.086153 7.944519 8.248248 3.786149 4.361205 3.791297 9.266276 2.464523 7.522947 5.782702 6.550290 10.727968 9.876487 9.104100 11.407847 10.420831 10.714806 1.789116 1.780868 0.000000 3.216793 6.025553 4.926452 7.265529 3.636408 2.828566 8.525574 2.201495 6.634526 8.478993 9.712360 3.518070 1.105706 5.804569 5.513791 4.859451 7.661886 7.106750 4.153173 2.561746 3.779917 8.901149 2.505005 7.506025 6.046166 7.129000 9.521560 8.255663 7.872775 10.635218 9.977153 9.614997 4.382149 3.831456 3.813673 0.000000 4.116429 6.859248 5.788290 8.230054 4.302892 3.547141 9.478941 2.197009 7.105685 9.540432 10.747376 2.776902 1.106997 6.768908 6.192613 6.005586 8.507807 8.267840 4.373313 3.787421 4.346048 9.672953 2.500527 7.992479 6.325655 7.477603 10.560330 9.486591 8.845637 11.653854 10.924961 10.797232 3.810679 3.095575 2.587366 1.792350 0.000000 2.477872 5.356102 4.528578 6.799069 3.023363 2.876426 7.925105 2.196375 5.596215 7.874015 9.270141 2.843498 1.102929 5.135896 5.142879 4.837533 7.213517 6.902981 3.142422 3.150137 3.906275 8.103984 3.087793 6.396746 4.805039 6.135723 8.861993 7.868107 7.119989 10.114376 9.544789 9.364678 3.847399 2.641835 3.236084 1.776309 1.799541 0.000000 0.991308 2.644064 2.662117 4.093141 2.029639 3.297208 4.940424 4.058798 3.069989 4.735214 6.371671 4.566742 3.939779 2.096075 3.647265 3.107660 4.787756 4.330395 2.397243 3.474087 4.123076 5.147037 5.057208 3.643823 2.595817 3.972233 5.696041 4.835631 3.946705 7.108694 6.814538 6.541438 5.052349 4.004246 5.474829 4.127145 4.915635 3.174354 0.000000 C12H26O 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,9,4,6,3,7,8,2,5,1/E:(1,2)(3,4)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6;s2;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9004033 0.2520268 0.2469782 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= 8515 NPrTT= 41392 LenC2= 7733 LenP2D= 25033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.47D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.912591898879 -547.030855897964 -0.118263999086 -547.324946043259 -0.294090145294 -547.330925800006 -0.005979756747 -547.335958325922 -0.005032525916 -547.336020200820 -0.000061874898 -547.336025642038 -0.000005441218 -547.336180040849 -0.000154398811 -547.336180221846 -0.000000180997 -547.336180233711 -0.000000011865 -547.336180259673 -0.000000025962 -547.336180260565 -0.000000000892 -547.336180260648 -0.000000000083 -547.336180260644 0.000000000005 -547.336180261 14 5.442534604760e+02 -2.979582215477e+03 1.033776044280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854543. IVT= 120860 IEndB= 120860 NGot= 4160749568 MDV= 4021959178 LenX= 4021959178 LenY= 4021925613 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= 16653 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744894. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.14D+02 2.33D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 8.68D+00 4.74D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 1.08D-02 7.56D-03. 117 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 1.42D-06 7.76D-05. 40 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 3.48D-11 4.10D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 1.51D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.222 0.197 122.220 -0.494 0.623 118.189 209.741 0.274 205.307 2.648 0.852 197.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.500S Sun Jun 4 08:23:36 2017 -18.74754 -9.93913 -9.90328 -9.89944 -9.89115 -9.88773 -9.88759 -9.88485 -9.88183 -9.87974 -9.87917 -9.87255 -9.85882 -0.91344 -0.74321 -0.72016 -0.70264 -0.66067 -0.61375 -0.60910 -0.60059 -0.59516 -0.54500 -0.50797 -0.48788 -0.47721 -0.44906 -0.42811 -0.40533 -0.39658 -0.38409 -0.37983 -0.37254 -0.36066 -0.35451 -0.34843 -0.33918 -0.33277 -0.33020 -0.31846 -0.31737 -0.30568 -0.30400 -0.29498 -0.28983 -0.28050 -0.27657 -0.27227 -0.27065 -0.26845 -0.26240 -0.24451 -0.20707 0.03875 0.08071 0.08830 0.09735 0.09913 0.10346 0.11066 0.11434 0.12376 0.12464 0.13188 0.13419 0.13814 0.14536 0.15245 0.15888 0.16051 0.16516 0.16784 0.17029 0.17466 0.17666 0.18245 0.18694 0.19476 0.19627 0.20114 0.20769 0.21663 0.22242 0.22658 0.23430 0.23638 0.24158 0.24511 0.25511 0.25653 0.26541 0.27099 0.28235 0.29483 0.29732 0.31182 0.32081 0.32622 0.33024 0.33792 0.34473 0.35181 0.35384 0.36533 0.37447 0.37683 0.39809 0.40307 0.42412 0.42975 0.43223 0.44104 0.45552 0.47045 0.47453 0.48991 0.49486 0.50773 0.52280 0.52719 0.54020 0.56628 0.57131 0.60193 0.62024 0.66157 0.73055 0.74941 0.81484 0.84533 0.85042 0.87202 0.87555 0.90951 0.95351 0.95504 0.98020 0.98593 0.99478 1.00841 1.02119 1.03297 1.04805 1.05029 1.05885 1.06636 1.08118 1.08898 1.10339 1.10698 1.12856 1.14283 1.14839 1.15365 1.17116 1.17895 1.20402 1.22054 1.23172 1.26442 1.26588 1.29069 1.30342 1.32756 1.35526 1.37918 1.42117 1.54753 1.70314 22.46611 22.53233 22.56515 22.59660 22.64013 22.64348 22.65472 22.66778 22.67535 22.68764 22.69841 22.70796 41.52521 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 O 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 H -0.457194 -0.015810 -0.447782 -0.416817 -0.066266 -0.434572 -0.038055 -0.029997 -0.765868 -0.718928 -0.717565 -0.729388 -0.694412 0.195724 0.192276 0.213533 0.192523 0.193861 0.203996 0.217576 0.194279 0.205008 0.191515 0.223932 0.220289 0.213327 0.212266 0.208369 0.215895 0.213032 0.213067 0.206246 0.208729 0.212818 0.213433 0.206446 0.190939 0.243860 0.329715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.127479 0.179913 -0.041972 -0.030433 0.137729 -0.022717 0.166952 0.161519 -0.108319 -0.082397 -0.085220 -0.094408 -0.053167 0.00000 6.29758914e-01 -4.92902770e-01 2.17622444e-01 1.64222052e+02 1.96739023e-01 1.22220476e+02 -4.94419232e-01 6.22653048e-01 1.18189463e+02 -16.8166 -0.0007 -0.0005 -0.0003 3.9068 11.8902 22.0699 23.4121 48.9744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4092 21.9711 48.8555 54.4377 75.6819 94.9597 128.2353 165.0239 196.1750 205.1067 210.8854 220.1933 236.2696 239.0361 249.1170 288.7922 295.7148 333.0985 342.5234 360.1009 385.2620 410.3148 417.6807 437.5621 468.6353 524.1140 590.4029 767.8908 793.1470 817.3360 819.9398 848.4355 872.3547 912.9271 913.9216 919.0103 939.7829 952.9176 954.9353 962.6466 979.0811 1003.6191 1029.3059 1037.6645 1088.5179 1095.6910 1123.4374 1146.7229 1149.0271 1169.5783 1177.5060 1192.2269 1206.8957 1221.4565 1247.2668 1260.6304 1272.5950 1285.8260 1305.1016 1323.1639 1325.4804 1331.1796 1336.0832 1346.1723 1354.2775 1360.4228 1375.6648 1376.2127 1387.8661 1388.6796 1392.6240 1394.4794 1437.0901 1446.5163 1457.8249 1462.5021 1467.1623 1468.8547 1469.9983 1475.8235 1481.4609 1482.7182 1484.9773 1488.7045 1489.0439 2939.5268 2943.5733 2943.9940 2952.5341 2957.6076 2965.0569 2965.4999 2966.9710 2968.9864 2969.8693 2971.3589 2977.6326 3002.6262 3019.6680 3030.7583 3057.1716 3058.2535 3060.1460 3064.1968 3064.5099 3066.1976 3066.8004 3069.5044 3071.3498 3094.6367 3547.1108 2.5565 3.7412 3.5966 2.5237 3.3675 2.1906 1.8538 2.9646 1.8588 1.1823 1.3949 1.3452 1.3635 1.0723 1.7773 1.1191 2.3690 2.2898 2.2558 2.1703 2.1197 2.1386 2.2870 2.1368 2.1447 2.6933 2.4521 3.1305 2.5665 2.5043 2.3331 1.5850 1.4731 1.2389 1.2310 1.8572 1.4474 2.0711 1.4127 1.5993 1.7830 1.9548 1.6369 1.9023 1.8223 1.9939 1.8606 2.1616 2.2334 2.0910 1.8015 1.7693 1.4592 1.3214 1.2913 1.3480 1.1435 1.2988 1.3374 1.4457 1.4698 1.4121 1.3706 1.4605 1.3499 1.2590 1.2184 1.2242 1.3762 1.3869 1.2191 1.2286 1.0913 1.0871 1.0828 1.0477 1.0503 1.0515 1.0531 1.0574 1.0532 1.0483 1.0484 1.0522 1.0516 1.0690 1.0710 1.0776 1.0814 1.0608 1.0355 1.0791 1.0416 1.0363 1.0546 1.0396 1.0423 1.1009 1.1010 1.1002 1.0993 1.0987 1.0996 1.0991 1.0995 1.0989 1.0989 1.0987 1.0980 1.0985 1.0656 0.0005 0.0011 0.0051 0.0044 0.0114 0.0116 0.0180 0.0476 0.0421 0.0293 0.0365 0.0384 0.0448 0.0361 0.0650 0.0550 0.1221 0.1497 0.1559 0.1658 0.1854 0.2121 0.2351 0.2410 0.2775 0.4359 0.5036 1.0876 0.9513 0.9857 0.9241 0.6722 0.6605 0.6084 0.6058 0.9241 0.7532 1.1081 0.7590 0.8732 1.0070 1.1601 1.0218 1.2068 1.2722 1.4104 1.3836 1.6747 1.7373 1.6853 1.4716 1.4817 1.2523 1.1616 1.1835 1.2621 1.0911 1.2652 1.3421 1.4913 1.5214 1.4744 1.4416 1.5593 1.4588 1.3728 1.3586 1.3660 1.5618 1.5758 1.3930 1.4076 1.3278 1.3402 1.3559 1.3203 1.3321 1.3366 1.3407 1.3570 1.3618 1.3579 1.3621 1.3739 1.3738 5.4425 5.4678 5.5026 5.5542 5.4673 5.3639 5.5914 5.4023 5.3822 5.4804 5.4081 5.4447 5.8481 5.9150 5.9542 6.0538 6.0547 6.0670 6.0803 6.0835 6.0872 6.0894 6.0993 6.1028 6.1981 7.8995 0.2129 0.0901 0.2510 0.4987 0.1059 0.2614 5.2523 0.0849 0.2308 1.2874 2.6140 7.2248 2.5988 0.3802 1.0375 133.1655 1.5635 1.0186 3.2326 1.5173 0.6149 2.6432 5.8582 0.3522 3.6158 1.1148 10.8515 0.3168 11.2548 6.2669 9.1131 2.5019 1.5249 3.5869 5.1514 3.1153 3.2795 9.1023 0.1235 1.4758 9.5436 43.8689 8.2389 0.5874 2.5832 3.6627 2.4711 6.8321 14.7863 8.0098 10.9621 7.2608 7.4944 26.4068 13.7859 8.2762 13.0301 1.2178 1.7221 5.4330 3.6676 1.8233 3.2813 3.2527 3.0616 7.1509 21.0642 19.6767 14.7142 7.1338 16.9942 18.7505 0.6166 3.3277 0.9481 3.9520 2.3995 2.9831 10.6018 3.7809 7.5503 18.9635 6.0605 27.2093 23.3321 9.5988 17.0321 38.2153 13.6511 9.5789 42.3596 1.9960 55.0873 25.8701 83.3112 37.7120 27.2265 30.9532 12.7476 78.7566 3.8661 42.5679 42.0884 26.8404 59.1596 72.3032 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