Gaussian 09 GINC-KIMIK2034 CBGUSER 000172207 EM64L-G09RevD.01 24-Sep-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 224.1699999999999 0 1 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27839.inp" -scrdir="/scratch/" chk=000172207.chk nprocshared=4 mem=7500MB #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 000172207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 9 4 7 8 5 10 6 11 12 13 19 20 21 22 23 24 25 16 17 18 14 26 15 27 28 29 30 31 32 33 15 34 35 36 37 38 39 40 41 42 43 44 1.4559 1.4203 1.4281 1.5264 1.5358 1.5333 1.3781 1.3792 1.4934 1.395 1.5396 1.5396 1.0778 1.0988 1.0962 1.0925 1.0976 1.0966 1.0975 1.5271 1.528 1.5281 1.3949 1.0816 1.3949 1.0865 1.0956 1.0956 1.0957 1.0954 1.0957 1.0953 1.3948 1.0862 1.0861 1.096 1.0961 1.0948 1.0926 1.0956 1.0958 1.096 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 1 1 4 4 7 3 3 5 4 4 6 5 5 5 12 12 13 3 3 3 20 20 21 3 3 3 23 23 24 2 2 2 16 16 17 4 4 14 5 5 15 6 6 6 28 28 29 6 6 6 31 31 32 10 10 15 11 11 14 9 9 9 36 36 37 9 9 9 39 39 40 9 9 9 42 42 43 1 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 9 4 7 8 7 8 8 5 10 10 6 11 11 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 16 17 18 17 18 18 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 105.2065 105.0406 109.1626 106.0868 107.9378 113.7148 109.5613 110.1718 119.7993 117.8339 122.3668 122.1327 118.8296 119.0378 112.402 112.4054 114.5782 109.9054 101.5389 105.2749 110.2838 111.3871 116.6422 105.394 103.5791 108.7218 111.629 112.8504 112.2824 104.7498 104.1829 110.5552 107.5387 108.5667 108.5523 110.592 110.5987 110.886 118.8072 126.228 114.9648 119.9928 121.3982 118.609 111.0471 111.834 110.7211 107.5899 108.0924 107.3823 110.9402 110.5225 112.051 107.795 107.8739 107.4836 119.9985 120.098 119.9036 120.0052 120.0067 119.9882 110.7656 110.7902 111.7724 106.3816 108.4747 108.4664 112.1425 111.0937 111.0022 106.9806 107.0148 108.3964 110.7573 111.1103 112.5303 108.3254 106.5893 107.3063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 10 10 3 3 5 5 4 4 4 11 11 11 4 4 6 6 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 2 2 2 17 17 17 18 18 18 2 2 2 16 16 16 18 18 18 2 2 2 16 16 16 17 17 17 4 4 26 26 5 5 27 27 10 10 34 34 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 2 3 3 3 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 9 4 7 8 16 17 18 5 10 5 10 5 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 11 6 11 14 26 14 26 12 13 19 12 13 19 15 27 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 34 15 34 14 35 14 35 11 35 11 35 179.9958 -179.9962 -57.0847 60.9874 179.6858 -60.6269 59.9987 58.2287 -121.7595 -60.004 120.0077 176.2304 -3.7578 93.0353 -150.3058 -24.7048 -146.9769 -30.3179 95.283 -23.5434 93.1156 -141.2834 -59.9351 -177.5998 56.6372 -178.6975 63.6378 -62.1252 55.4822 -62.1825 172.0545 -0.0051 -179.9927 179.9826 -0.005 -179.9984 -0.1043 0.0137 179.9078 -117.6764 117.6934 -2.4337 62.3112 -62.319 177.5538 -0.0004 179.9702 -179.9883 -0.0178 53.8237 -66.3752 173.9118 179.8198 59.6208 -60.0922 -69.0864 170.7146 51.0017 -55.9941 -175.5086 64.6409 178.0118 58.4973 -61.3532 69.3837 -50.1308 -169.9812 59.0967 -58.7169 -179.8134 -59.2929 -177.1065 61.797 177.4727 59.6591 -61.4374 70.1289 -170.2071 -49.5156 -172.1096 -52.4456 68.2458 -49.0418 70.6222 -168.6863 53.0209 173.4688 -66.1742 -64.7357 55.7122 176.0692 172.2003 -67.3518 53.0052 -0.0172 179.9766 -179.9229 0.0709 -0.0033 -179.9974 -179.9747 0.0313 0.0122 -179.9938 -179.9816 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11975 LenP2D= 38508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00211 0.00234 0.00253 0.00350 0.00367 0.00409 0.00722 0.01077 0.01305 0.01436 0.01648 0.01765 0.01948 0.02155 0.02158 0.02162 0.02166 0.02229 0.02315 0.03458 0.03922 0.04062 0.04646 0.04847 0.05307 0.05381 0.05413 0.05455 0.05485 0.05537 0.05586 0.05610 0.05650 0.05659 0.05707 0.05743 0.05766 0.05802 0.05910 0.06122 0.06998 0.07602 0.08844 0.14446 0.14678 0.15535 0.15831 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16021 0.16033 0.16071 0.16090 0.16163 0.16246 0.16389 0.16492 0.16622 0.17679 0.18299 0.18369 0.19943 0.21985 0.22184 0.24434 0.25432 0.25609 0.28237 0.28556 0.28817 0.29321 0.29562 0.29625 0.29939 0.30425 0.31923 0.33246 0.33833 0.33962 0.34026 0.34077 0.34091 0.34124 0.34138 0.34143 0.34157 0.34162 0.34163 0.34169 0.34178 0.34185 0.34202 0.34210 0.34239 0.34285 0.34568 0.34629 0.34926 0.35224 0.35256 0.35330 0.35558 0.35970 0.36282 0.41974 0.42445 0.43176 0.46064 0.46359 0.46652 0.47199 0.50429 0.68324 RFO step: Lambda=-2.19435322D-08. 1 2 0.00089118 0.00000073 0.00000069 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.94160 2.84547 2.83030 2.93057 2.93080 2.91722 2.71325 2.68715 2.90933 2.68653 2.93525 2.93341 2.07858 2.08409 2.08770 2.07980 2.08305 2.08692 2.08512 2.92058 2.91512 2.91382 2.66278 2.06539 2.66098 2.07182 2.08740 2.09003 2.09059 2.08971 2.09052 2.08995 2.66626 2.07050 2.07092 2.08584 2.08625 2.08775 2.08373 2.08915 2.08662 2.08713 2.08894 2.08390 1.87112 1.86685 1.78001 1.93974 1.88547 1.94761 1.99668 1.91020 2.15097 2.06193 2.06950 2.18452 2.06060 2.03798 1.93440 1.94767 1.89788 1.93564 1.84993 1.89490 1.91845 1.90685 1.95681 1.90014 1.89457 1.88599 1.88752 1.94921 1.94164 1.88811 1.89002 1.90559 1.75526 1.91796 1.92962 1.94721 1.95028 1.95407 2.13440 2.08543 2.06333 2.14139 2.06987 2.07192 1.92889 1.95198 1.92394 1.88510 1.89053 1.88151 1.94409 1.92347 1.95059 1.88776 1.87726 1.87806 2.08174 2.09471 2.10673 2.07864 2.09909 2.10545 1.93347 1.93533 1.90877 1.89626 1.89503 1.89411 1.92747 1.92601 1.92632 1.89524 1.89159 1.89638 1.93070 1.92621 1.92209 1.89328 1.89457 1.89617 -2.64333 -3.05501 -0.97740 1.11841 -3.11681 -1.06219 1.10352 0.93744 -2.24764 -1.13459 1.96352 2.96802 -0.21705 1.06205 -3.13714 -1.04689 3.03617 -1.16302 0.92723 -1.01903 1.06497 -3.12797 -1.02610 -3.10172 1.04739 -2.99481 1.21275 -0.92132 1.08817 -0.98745 -3.12152 -0.06685 3.09018 3.11840 -0.00775 -3.08496 0.04826 0.01523 -3.13474 -2.02758 2.08898 -0.00074 1.09876 -1.06787 3.12560 -0.00360 3.13642 -3.13106 0.00896 1.01023 -1.09064 3.09957 -3.09948 1.08283 -1.01014 -1.04607 3.13624 1.04326 -0.99038 -3.08574 1.11004 3.12689 1.03152 -1.05589 1.10110 -0.99426 -3.08167 1.04040 -1.06656 3.12851 -0.99259 -3.09955 1.09552 3.08807 0.98111 -1.10701 1.12252 -3.06505 -0.96875 3.05383 -1.13374 0.96255 -1.02892 1.06670 -3.12019 1.01424 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0.00001 0.00001 0.00007 0.00000 0.00013 0.00011 0.00003 0.00014 0.00011 0.00007 0.00007 -0.00026 0.00016 -0.00017 0.00013 -0.00020 -0.00016 -0.00014 -0.00024 -0.00014 -0.00012 -0.00022 -0.00008 -0.00006 -0.00015 -0.00014 -0.00022 -0.00014 -0.00025 -0.00034 -0.00025 -0.00028 -0.00037 -0.00029 0.00007 -0.00011 0.00040 0.00022 0.00010 0.00004 -0.00021 -0.00028 0.00021 0.00019 0.00023 0.00038 0.00036 0.00040 -0.00010 -0.00005 -0.00026 -0.00021 -0.00006 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00018 0.00021 0.00022 0.00020 0.00023 0.00023 0.00016 0.00019 0.00019 0.00101 0.00098 0.00106 0.00111 0.00108 0.00116 0.00100 0.00098 0.00106 0.00036 0.00037 0.00028 0.00030 0.00031 0.00022 0.00043 0.00044 0.00035 0.00117 0.00116 0.00117 0.00116 0.00115 0.00115 0.00107 0.00105 0.00106 0.00006 -0.00008 0.00012 -0.00002 -0.00006 0.00002 -0.00010 -0.00002 0.00008 0.00000 0.00022 0.00014 -0.00023 0.00017 0.00020 0.00003 -0.00004 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00002 0.00015 -0.00010 -0.00009 -0.00014 0.00009 0.00008 0.00009 -0.00007 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00002 0.00011 -0.00003 -0.00014 0.00003 0.00000 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00008 -0.00011 0.00003 0.00014 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00002 0.00002 0.00003 -0.00006 0.00013 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00011 0.00000 -0.00013 0.00000 0.00002 -0.00001 0.00011 0.00043 0.00031 0.00029 0.00025 0.00024 0.00015 -0.00012 -0.00052 -0.00002 -0.00043 -0.00009 -0.00049 0.00100 0.00109 0.00102 0.00105 0.00113 0.00106 0.00112 0.00121 0.00114 0.00050 0.00051 0.00050 0.00033 0.00034 0.00032 0.00038 0.00039 0.00037 0.00004 -0.00014 0.00045 0.00026 0.00016 0.00012 -0.00022 -0.00026 0.00019 0.00016 0.00020 0.00037 0.00034 0.00039 -0.00014 -0.00007 -0.00031 -0.00023 -0.00008 -0.00003 -0.00006 -0.00007 -0.00001 -0.00004 -0.00006 0.00000 -0.00003 0.00012 0.00014 0.00013 0.00011 0.00013 0.00013 0.00007 0.00009 0.00008 0.00168 0.00166 0.00177 0.00176 0.00174 0.00185 0.00159 0.00157 0.00168 0.00078 0.00083 0.00075 0.00073 0.00078 0.00069 0.00096 0.00101 0.00092 0.00232 0.00240 0.00231 0.00234 0.00241 0.00232 0.00217 0.00224 0.00215 0.00004 -0.00004 0.00008 -0.00001 -0.00004 0.00004 -0.00011 -0.00004 0.00009 0.00001 0.00018 0.00010 2.94137 2.84565 2.83051 2.93061 2.93076 2.91718 2.71325 2.68719 2.90933 2.68654 2.93525 2.93340 2.07857 2.08409 2.08771 2.07982 2.08304 2.08694 2.08512 2.92054 2.91512 2.91379 2.66279 2.06538 2.66097 2.07182 2.08740 2.09004 2.09059 2.08972 2.09052 2.08996 2.66626 2.07050 2.07093 2.08582 2.08626 2.08775 2.08374 2.08915 2.08663 2.08715 2.08893 2.08391 1.87107 1.86683 1.78016 1.93964 1.88538 1.94747 1.99677 1.91028 2.15105 2.06185 2.06947 2.18453 2.06061 2.03796 1.93439 1.94768 1.89785 1.93567 1.84997 1.89487 1.91857 1.90681 1.95667 1.90017 1.89457 1.88602 1.88747 1.94924 1.94166 1.88812 1.89003 1.90557 1.75524 1.91789 1.92951 1.94724 1.95041 1.95410 2.13442 2.08541 2.06333 2.14141 2.06987 2.07191 1.92886 1.95196 1.92398 1.88508 1.89055 1.88153 1.94407 1.92348 1.95061 1.88775 1.87727 1.87805 2.08174 2.09472 2.10672 2.07864 2.09909 2.10546 1.93354 1.93526 1.90879 1.89628 1.89506 1.89404 1.92760 1.92597 1.92626 1.89523 1.89158 1.89636 1.93081 1.92622 1.92196 1.89329 1.89459 1.89616 -2.64322 -3.05458 -0.97709 1.11870 -3.11655 -1.06195 1.10367 0.93732 -2.24815 -1.13461 1.96310 2.96794 -0.21754 1.06305 -3.13605 -1.04587 3.03722 -1.16189 0.92829 -1.01791 1.06617 -3.12683 -1.02560 -3.10121 1.04789 -2.99448 1.21309 -0.92100 1.08855 -0.98706 -3.12115 -0.06681 3.09004 3.11885 -0.00749 -3.08480 0.04838 0.01500 -3.13500 -2.02739 2.08914 -0.00054 1.09912 -1.06753 3.12598 -0.00374 3.13636 -3.13137 0.00873 1.01015 -1.09066 3.09951 -3.09955 1.08282 -1.01019 -1.04613 3.13624 1.04323 -0.99026 -3.08560 1.11017 3.12700 1.03165 -1.05576 1.10117 -0.99418 -3.08159 1.04208 -1.06490 3.13027 -0.99082 -3.09780 1.09737 3.08967 0.98269 -1.10532 1.12330 -3.06422 -0.96800 3.05455 -1.13296 0.96325 -1.02796 1.06771 -3.11927 1.01657 3.11204 -1.07778 -0.92299 1.17248 -3.01734 -3.12193 -1.02645 1.06691 -0.01093 3.13219 3.13897 -0.00109 0.00794 -3.13723 -3.13216 0.00586 -0.00063 -3.13863 3.13942 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005519 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.466961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 9 4 7 8 5 10 6 11 12 13 19 20 21 22 23 24 25 16 17 18 14 26 15 27 28 29 30 31 32 33 15 34 35 36 37 38 39 40 41 42 43 44 1.5566 1.5058 1.4977 1.5508 1.5509 1.5437 1.4358 1.422 1.5396 1.4217 1.5533 1.5523 1.0999 1.1029 1.1048 1.1006 1.1023 1.1044 1.1034 1.5455 1.5426 1.5419 1.4091 1.093 1.4081 1.0964 1.1046 1.106 1.1063 1.1058 1.1063 1.106 1.4109 1.0957 1.0959 1.1038 1.104 1.1048 1.1027 1.1055 1.1042 1.1045 1.1054 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 1 1 4 4 7 3 3 5 4 4 6 5 5 5 12 12 13 3 3 3 20 20 21 3 3 3 23 23 24 2 2 2 16 16 17 4 4 14 5 5 15 6 6 6 28 28 29 6 6 6 31 31 32 10 10 15 11 11 14 9 9 9 36 36 37 9 9 9 39 39 40 9 9 9 42 42 43 1 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 9 4 7 8 7 8 8 5 10 10 6 11 11 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 16 17 18 17 18 18 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.2073 106.9626 101.9873 111.1388 108.0293 111.5896 114.4014 109.4466 123.2414 118.1396 118.5735 125.1636 118.0634 116.7674 110.8332 111.5935 108.7403 110.9041 105.9932 108.5696 109.9193 109.2542 112.1171 108.8702 108.5509 108.0594 108.1468 111.6814 111.2477 108.1808 108.2903 109.182 100.5688 109.8912 110.5592 111.5668 111.7426 111.9599 122.292 119.4861 118.2202 122.6928 118.5949 118.7122 110.517 111.8402 110.2334 108.0082 108.3197 107.8027 111.3882 110.2066 111.7607 108.1605 107.5591 107.6049 119.2751 120.0183 120.7065 119.0975 120.2689 120.6332 110.7799 110.8861 109.3646 108.6475 108.577 108.5244 110.4358 110.3521 110.3699 108.5891 108.3802 108.6544 110.6211 110.3638 110.1278 108.4771 108.5507 108.6424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 10 10 3 3 5 5 4 4 4 11 11 11 4 4 6 6 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 2 2 2 17 17 17 18 18 18 2 2 2 16 16 16 18 18 18 2 2 2 16 16 16 17 17 17 4 4 26 26 5 5 27 27 10 10 34 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 2 3 3 3 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 9 4 7 8 16 17 18 5 10 5 10 5 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 11 6 11 14 26 14 26 12 13 19 12 13 19 15 27 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 34 15 34 14 35 14 35 11 35 11 -151.4517 -175.039 -56.0009 64.0803 -178.5799 -60.8592 63.2271 53.7112 -128.78 -65.0071 112.5017 170.0552 -12.4361 60.8508 -179.7452 -59.9825 173.9598 -66.6361 53.1266 -58.386 61.018 -179.2193 -58.7912 -177.7154 60.011 -171.5902 69.4856 -52.788 62.3476 -56.5766 -178.8502 -3.8301 177.0543 178.6713 -0.4442 -176.755 2.7652 0.8725 -179.6073 -116.1719 119.6899 -0.0424 62.954 -61.1842 179.0835 -0.2064 179.7038 -179.3966 0.5136 57.8821 -62.4891 177.5923 -177.5871 62.0417 -57.877 -59.9355 179.6933 59.7746 -56.7443 -176.7999 63.6005 179.1573 59.1018 -60.4978 63.0886 -56.9669 -176.5666 59.6105 -61.1094 179.2501 -56.871 -177.5909 62.7686 176.9336 56.2137 -63.4268 64.3159 -175.6142 -55.5053 174.9714 -64.9587 55.1502 -58.9525 61.1174 -178.7738 58.112 178.1694 -61.8844 -53.0174 67.0401 -173.0138 -178.9975 -58.94 61.0061 -0.6289 179.4638 179.845 -0.0623 0.4571 -179.752 -179.453 0.3379 -0.0411 -179.8312 179.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455939 0.000000 1.420337 2.285157 0.000000 2.402173 3.661835 1.526371 0.000000 2.951186 4.296972 2.513935 1.378143 0.000000 2.909777 4.039705 2.931626 2.513753 1.493418 0.000000 2.363243 2.619415 1.535800 2.563999 3.119108 3.046784 0.000000 2.389506 2.699442 1.533278 2.499584 3.793332 4.443198 2.516678 0.000000 2.288755 1.428110 3.520989 4.690798 5.098481 4.617588 3.906229 3.977096 0.000000 3.458578 4.619774 2.489587 1.379245 2.415933 3.791563 3.599065 2.694551 5.680633 0.000000 4.254516 5.648418 3.791797 2.387314 1.394969 2.489703 4.420780 4.879670 6.384760 2.789752 0.000000 3.488797 4.606527 4.007401 3.584040 2.520577 1.539629 4.362626 5.447258 4.736665 4.746310 3.082666 0.000000 4.233625 5.151840 4.007594 3.584219 2.520636 1.539642 3.590789 5.491284 5.791776 4.746659 3.082807 2.520932 0.000000 4.620950 5.897685 3.775638 2.387910 2.789768 4.283049 4.771459 4.084319 6.858602 1.394883 2.416020 5.067335 5.067624 0.000000 4.941850 6.329516 4.283064 2.756839 2.416049 3.775695 5.105051 4.995592 7.161488 2.415884 1.394946 4.377838 4.378108 1.394761 0.000000 3.650637 2.384505 4.669617 6.005977 6.497591 5.955879 4.769548 4.856445 1.527081 6.945336 7.826013 6.135369 6.971809 8.201548 8.588846 0.000000 2.707865 2.400815 3.983398 4.889391 4.874061 4.002279 4.141877 4.896199 1.528000 6.084107 6.096114 3.824710 5.034672 7.100915 7.105995 2.511596 0.000000 2.700452 2.400655 3.978290 4.881142 5.363794 5.165598 4.834486 4.186913 1.528069 5.630663 6.483718 5.047586 6.549743 6.706214 7.080872 2.511754 2.516862 0.000000 2.247639 3.127586 2.486945 2.681613 2.175039 1.077760 2.395537 4.004106 3.712441 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5.165829 5.415615 3.439249 0.000000 4.450346 5.651961 4.820554 4.100861 2.854273 2.196743 5.212238 6.230051 5.797385 5.089221 2.894944 1.095650 2.783585 5.112255 4.168395 7.214056 4.882709 5.990202 2.991091 6.264116 5.367760 4.845253 6.910667 6.813395 6.378991 6.099880 2.422800 1.768127 0.000000 3.923085 4.771492 4.602970 4.453722 3.464526 2.182838 4.710240 6.065743 4.697518 5.702886 4.110606 1.095700 2.770633 6.117026 5.441054 5.954980 3.503450 5.192825 2.322782 5.630064 5.104440 4.038795 6.491650 6.785338 6.349070 6.590055 3.900685 1.773826 1.765871 0.000000 4.404252 5.204408 3.860077 3.526671 2.761276 2.185355 3.163513 5.224387 6.061583 4.590125 3.381586 3.482951 1.095362 4.987907 4.479151 7.139314 5.502093 6.916836 2.506982 4.102541 2.658216 2.882947 5.788488 5.343670 5.964804 5.426627 3.468898 4.338001 3.802368 3.770607 0.000000 4.617647 5.321671 4.615170 4.459783 3.463998 2.180350 4.011208 6.119475 5.785896 5.708384 4.103833 2.754768 1.095712 6.117828 5.436576 6.839846 4.820153 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0.81424 0.72613 0.69805 0.92152 0.90323 0.89025 0.23222 0.21315 0.16816 1.17424 0.81426 0.72618 0.69413 0.91465 0.90548 0.89678 0.20572 0.21487 0.18589 1.17436 0.81405 0.75193 0.53620 0.91255 0.93371 0.78477 0.09813 0.07278 0.22389 1.17437 0.81408 0.75453 0.52452 0.92001 0.92634 0.78092 0.16732 -0.02850 0.23204 1.17420 0.81424 0.72677 0.69708 0.87139 0.93477 0.92560 0.15253 0.22753 0.21071 1.17420 0.81423 0.72611 0.69374 0.93661 0.86911 0.92915 0.21648 0.13337 0.24142 1.17421 0.81426 0.72787 0.67761 0.93756 0.91672 0.87757 0.22919 0.21602 0.15039 0.52876 0.19994 0.51369 0.24793 0.51449 0.26285 0.51468 0.25212 0.51244 0.22067 0.51420 0.27354 0.51343 0.25554 0.52297 0.21024 0.52164 0.23469 0.51457 0.25533 0.51690 0.27304 0.51610 0.27034 0.51580 0.25554 0.51587 0.26854 0.51636 0.27221 0.52181 0.24747 0.52150 0.24933 0.51281 0.25900 0.51273 0.25820 0.51146 0.27021 0.51646 0.21900 0.51385 0.28187 0.51335 0.26990 0.51335 0.26340 0.51386 0.28530 0.51197 0.23959 0.6141 0.1857 -0.0715 0.6456 -102.4005 -106.3733 -113.3526 1.8886 -0.6829 -0.0585 4.9750 1.0022 -5.9771 1.8886 -0.6829 -0.0585 -18.0955 -31.5486 -1.0758 -19.5758 -2.0523 23.8554 -4.5746 -5.3561 2.1121 0.1825 -4004.2409 -1650.0755 -815.3086 37.9439 -69.2739 38.3142 -9.2505 -13.0447 4.5328 -953.1111 -850.8205 -421.3566 0.7213 -22.2223 11.0269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556627 0.000000 1.505759 2.465195 0.000000 2.375342 3.774019 1.550793 0.000000 2.922916 4.373108 2.628224 1.435790 0.000000 2.943450 4.117840 3.173913 2.641550 1.539551 0.000000 2.521307 2.876880 1.550913 2.565202 3.243117 3.393699 0.000000 2.467642 2.903614 1.543724 2.601171 3.949460 4.686571 2.526381 0.000000 2.454925 1.497733 3.700013 4.798936 5.291381 4.955675 4.352891 3.930697 0.000000 3.532327 4.860644 2.550888 1.421981 2.456933 3.911708 3.582155 2.877626 5.797047 0.000000 4.258178 5.756353 3.903370 2.450131 1.421653 2.522453 4.521906 5.040796 6.581749 2.784740 0.000000 3.550249 4.686980 4.248082 3.675332 2.546329 1.553265 4.751662 5.642546 5.087438 4.807070 3.083502 0.000000 4.287860 5.258088 4.249469 3.710719 2.557116 1.552294 3.956733 5.776767 6.225920 4.852453 3.081696 2.557900 0.000000 4.709583 6.140728 3.871321 2.479602 2.862390 4.397743 4.779956 4.278957 6.999927 1.409084 2.430195 5.115556 5.147246 0.000000 5.005656 6.522265 4.406723 2.858876 2.483242 3.849752 5.168721 5.195890 7.344088 2.433230 1.408131 4.391920 4.402742 1.410922 0.000000 3.747611 2.341134 4.763732 6.063463 6.606605 6.158374 5.060007 4.810157 1.545504 7.062839 7.957318 6.382707 7.253912 8.341574 8.741035 0.000000 2.889941 2.488984 4.368163 5.125118 5.206194 4.553959 5.001433 4.996557 1.542616 6.256226 6.391665 4.268253 5.800187 7.274286 7.334776 2.553622 0.000000 2.929414 2.498551 3.980913 4.913580 5.619855 5.652835 5.020395 3.764335 1.541929 5.588298 6.763209 5.703304 7.077471 6.748934 7.274301 2.555714 2.556601 0.000000 2.228812 3.144510 2.666239 2.723035 2.160598 1.099936 2.743307 4.173247 4.063388 4.132348 3.428879 2.136341 2.169552 4.918517 4.637601 5.154584 3.780227 4.940131 0.000000 2.779963 2.494049 2.187939 3.516325 4.221599 4.162257 1.102850 2.751037 3.976758 4.506828 5.557567 5.393824 4.727012 5.782318 6.229247 4.371223 4.806952 4.785636 3.305624 0.000000 3.468817 3.878261 2.180790 2.855468 3.644567 4.073871 1.104763 2.763393 5.349451 3.510286 4.714461 5.528928 4.419573 4.623947 5.138715 6.006174 6.077194 5.871934 3.630832 1.795800 0.000000 2.805509 3.273814 2.214028 2.790215 2.944904 2.706487 1.100584 3.503316 4.677711 3.994239 4.201361 4.140613 2.991211 4.997030 5.083254 5.417061 5.007383 5.540657 2.093727 1.788822 1.784836 0.000000 2.670209 2.460740 2.158267 3.522476 4.755209 5.227796 2.755045 1.102301 3.437790 3.967852 5.962110 6.138007 6.297850 5.372783 6.237851 4.021394 4.726913 3.376328 4.516697 2.520100 3.129784 3.762982 0.000000 3.447492 3.878149 2.205072 2.958436 4.354693 5.252846 2.762221 1.104350 4.992330 2.874186 5.295448 6.364580 6.154615 4.193424 5.254975 5.756549 6.071915 4.824802 4.839459 3.067052 2.540134 3.792532 1.787263 0.000000 2.728012 3.336005 2.198898 2.823801 4.159813 5.031291 3.500703 1.103398 4.003764 2.805652 5.096914 5.752272 6.283536 4.100180 5.098520 5.038164 5.018137 3.430977 4.635030 3.777276 3.773499 4.373875 1.787726 1.799396 0.000000 3.823757 4.930698 2.723868 2.178655 3.449504 4.810959 3.770687 2.426339 5.850081 1.092955 3.877566 5.725032 5.779779 2.153264 3.413978 7.006873 6.549821 5.470150 4.851241 4.535888 3.576443 4.435233 3.512733 2.193142 2.251110 0.000000 4.964594 6.418023 4.792633 3.441690 2.171422 2.671723 5.270459 6.036690 7.172053 3.881053 1.096358 2.902816 2.878082 3.418297 2.160593 8.539814 6.768703 7.464498 3.737824 6.276669 5.519218 4.760084 6.902589 6.334327 6.113127 4.973827 0.000000 3.117196 4.273006 4.055048 3.588970 2.783475 2.198972 4.861953 5.272060 4.432034 4.641367 3.409926 1.104607 3.520271 5.049474 4.526056 5.832563 3.594674 4.854188 2.474963 5.425317 5.702872 4.471648 5.734094 6.106734 5.208901 5.455154 3.461361 0.000000 4.472746 5.720243 5.004436 4.134678 2.840968 2.216766 5.549175 6.366418 6.108385 5.050289 2.831581 1.105997 2.846778 5.050449 4.081215 7.449152 5.272239 6.590493 3.079891 6.300496 6.200409 4.923013 6.979550 7.004842 6.398117 6.055168 2.321796 1.788509 0.000000 4.068659 4.914798 4.919829 4.587876 3.507109 2.196609 5.213772 6.339659 5.205885 5.812450 4.105006 1.106293 2.788964 6.189391 5.453517 6.340839 4.174064 6.037493 2.470481 5.704054 6.070620 4.487332 6.690212 7.105965 6.528333 6.693067 3.804121 1.792274 1.787538 0.000000 4.448867 5.315723 4.076198 3.658351 2.802518 2.210085 3.460476 5.532085 6.480390 4.722330 3.395875 3.528817 1.105826 5.096437 4.530469 7.399684 6.292346 7.342168 2.548036 4.258733 3.714271 2.475476 6.044558 5.741311 6.183800 5.556671 3.409707 4.379064 3.865507 3.807508 0.000000 4.718285 5.450592 4.909955 4.610642 3.514196 2.195383 4.483586 6.448116 6.315518 5.845978 4.108867 2.798098 1.106256 6.215643 5.466465 7.206533 5.728120 7.344157 2.490900 5.058891 5.062871 3.435776 6.823999 6.905903 6.992964 6.733836 3.795682 3.801618 3.190910 2.572496 1.791431 0.000000 5.110421 6.221825 5.016657 4.181487 2.862165 2.214874 4.861885 6.504245 7.128565 5.112773 2.842693 2.832921 1.105954 5.102335 4.109858 8.242192 6.625970 7.867163 3.102958 5.719644 5.198238 3.962775 7.138136 6.820899 6.914778 6.127060 2.296958 3.855524 2.674800 3.156104 1.784352 1.785222 0.000000 5.626103 7.002245 4.725165 3.465127 3.957958 5.493283 5.639550 4.853372 7.825655 2.175023 3.430679 6.170177 6.204414 1.095662 2.184025 9.147084 8.187752 7.422285 5.997617 6.604294 5.358515 5.955891 5.953018 4.610667 4.564829 2.474077 4.331432 6.053252 6.048410 7.254857 6.103476 7.284130 6.104139 0.000000 6.067378 7.595922 5.502440 3.954685 3.469331 4.699087 6.224733 6.255511 8.372188 3.432898 2.177033 5.073722 5.075467 2.183432 1.095885 9.793225 8.284125 8.264117 5.582769 7.297313 6.142682 6.086215 7.310741 6.264270 6.107279 4.324566 2.487275 5.259198 4.552016 6.105830 5.243870 6.114157 4.569585 2.528809 0.000000 4.014432 2.566623 4.987504 6.295995 6.692797 6.037681 4.978302 5.267511 2.194843 7.426635 8.076716 6.320672 6.946142 8.692482 8.982346 1.103777 2.788475 3.515623 4.978256 4.212324 5.950519 5.168530 4.497037 6.154857 5.671778 7.464132 8.575735 5.936589 7.419376 6.128864 7.061410 6.759778 7.981599 9.565601 10.034628 0.000000 4.042271 2.581689 4.764769 6.185730 6.931971 6.665172 5.003174 4.501454 2.196354 7.052133 8.294397 7.075751 7.740667 8.398598 8.956108 1.103996 3.515623 2.788129 5.654027 4.207241 5.816095 5.547930 3.552432 5.334954 4.778926 6.836236 8.979332 6.539502 8.130528 7.139870 7.749412 7.786767 8.744651 9.125481 10.031165 1.793429 0.000000 4.600126 3.332259 5.725034 6.942593 7.437809 6.957649 6.129633 5.717901 2.177487 7.904177 8.740770 6.982885 8.100352 9.142081 9.521093 1.104789 2.814401 2.822665 5.999842 5.471943 7.085353 6.459280 4.946633 6.692951 5.799956 7.842901 9.284099 6.341581 8.022028 6.879141 8.336591 8.002541 9.054601 9.926990 10.546533 1.793281 1.792867 0.000000 2.540687 2.780231 4.034799 4.480051 4.416635 3.841528 4.862059 4.815341 2.187087 5.580503 5.488710 3.375214 5.201694 6.466702 6.427905 3.510115 1.102661 2.803520 3.270226 4.914848 5.902705 4.801721 4.793517 5.879645 4.731765 5.994473 5.830685 2.572743 4.311956 3.441158 5.799610 5.244980 5.912919 7.391480 7.330688 3.781852 4.355999 3.835754 0.000000 3.905942 3.450564 5.386051 6.101986 6.172556 5.530753 6.083426 5.877113 2.188172 7.154693 7.278931 5.039036 6.780745 8.129856 8.186598 2.846947 1.105528 2.820659 4.827537 5.846238 7.150030 6.112574 5.555430 6.971462 5.773422 7.411458 7.613517 4.277613 5.965119 4.871537 7.337011 6.656076 7.554746 9.002731 9.094526 3.191983 3.858058 2.659711 1.793113 0.000000 3.243600 2.709340 4.628529 5.418172 5.336347 4.409993 4.936270 5.452091 2.187397 6.683704 6.561111 4.192340 5.430865 7.694604 7.642007 2.768099 1.104191 3.513464 3.555925 4.676820 6.040323 4.756280 5.147912 6.465795 5.666613 7.054808 6.835089 3.776369 5.247473 3.859007 5.911788 5.173087 6.319620 8.672867 8.589485 2.545595 3.780261 3.128728 1.789676 1.795089 0.000000 3.335544 2.745868 4.027949 5.112623 6.044257 6.238802 5.002641 3.408075 2.190190 5.626392 7.203489 6.501317 7.613065 6.870666 7.581034 2.758816 3.515926 1.104462 5.493317 4.668044 5.719576 5.706194 2.839796 4.359133 3.086717 5.301299 8.007903 5.713722 7.385872 6.897568 7.734001 7.946491 8.431622 7.447033 8.594174 3.771964 2.533245 3.117205 3.820315 3.824076 4.355010 0.000000 3.923751 3.458426 5.060366 5.904732 6.514685 6.470361 6.097313 4.840520 2.187636 6.546054 7.592797 6.306971 7.912943 7.630321 8.107799 2.866993 2.803264 1.105421 5.790067 5.832202 6.970456 6.563206 4.435042 5.885392 4.415739 6.437461 8.229807 5.378582 7.159301 6.555791 8.265850 8.109167 8.672785 8.273666 9.051022 3.874981 3.214436 2.689391 3.144700 2.615079 3.819358 1.793226 0.000000 2.563241 2.767624 3.573280 4.206701 4.887375 5.102437 4.851463 3.457887 2.182625 4.779512 5.909428 5.091909 6.602992 5.837210 6.340794 3.507588 2.815008 1.102752 4.566014 4.863463 5.654692 5.338442 3.406357 4.518936 2.923981 4.738415 6.627533 4.179060 5.872919 5.586481 6.922937 6.988523 7.285318 6.496055 7.293094 4.349340 3.771434 3.847392 2.611532 3.193576 3.815831 1.791889 1.793699 0.000000 0.6219752 0.2711855 0.2321669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11874 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.138633836290 -774.301387668551 -0.162753832261 -774.595017975944 -0.293630307393 -774.593288624088 0.001729351856 -774.599840134744 -0.006551510657 -774.600207722325 -0.000367587581 -774.600230498419 -0.000022776093 -774.600236411945 -0.000005913526 -774.600309244532 -0.000072832587 -774.600309938503 -0.000000693972 -774.600309824790 0.000000113714 -774.600309997772 -0.000000172982 -774.600310007955 -0.000000010183 -774.600310008234 -0.000000000279 -774.600310008344 -0.000000000110 -774.600310008366 -0.000000000023 -774.600310008 16 7.720091527958e+02 -4.743271377610e+03 1.726967934379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 983040000 MDV= 617587201 LenX= 617587201 LenY= 617532936 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41618097e-01 7.30764735e-02 -2.81158690e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022176297 0.020711199 0.050664994 0.030052289 -0.021684112 -0.037482895 -0.006434371 -0.023276675 -0.026874828 0.042404736 -0.011390337 -0.009739620 -0.002716812 0.022798667 0.001031341 0.004563374 0.030654756 0.000874661 -0.004628891 -0.012522475 -0.030828601 0.013265297 -0.014327529 -0.008321221 0.012389800 0.018208142 0.026693956 -0.026812599 -0.015700428 0.011193561 -0.011260367 0.003405870 0.003907598 -0.005894313 0.001755745 0.006110188 -0.003132273 -0.000471261 -0.001252723 -0.009441260 -0.007214020 0.002749755 -0.011247044 0.003059740 0.004511556 -0.002254164 -0.008454550 -0.012361248 0.001889897 0.012232723 0.003548898 0.002174948 -0.002635037 0.012872719 0.007175185 -0.013751790 -0.003839202 0.002531913 -0.004386710 -0.000746081 -0.006229874 0.002125581 -0.001764181 -0.001643673 0.005184292 0.006428890 0.004232163 0.005683864 -0.002435281 -0.005706378 -0.001250480 -0.000707109 -0.005691051 -0.000243989 0.004469002 0.008520749 -0.001981783 -0.002723619 -0.000168864 0.006674453 0.000087569 0.002614117 -0.003657352 0.004264214 -0.006055739 0.003150192 0.003453642 0.004033837 0.004829804 -0.002298004 -0.001613095 -0.003289778 -0.005620221 0.004182813 0.005274045 -0.001222512 -0.006539082 0.002525435 0.001763731 -0.003805805 -0.005316077 0.001457641 -0.006429991 0.001007066 0.002659936 0.000689935 0.004208607 -0.005460419 0.001480715 -0.006348270 0.001550790 0.000682295 0.003020896 0.004559192 -0.004894530 -0.001219201 0.002838071 0.005877701 0.002749248 0.002036127 0.001866420 0.001195019 -0.006730036 0.002602212 -0.005933946 -0.001536800 0.005826472 0.002183782 0.003053783 -0.004280393 0.002416673 -0.000837212 0.050664994 0.011510996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.639694032820 -774.639772444502 -0.000078411682 -774.639772204638 0.000000239864 -774.639642728202 0.000129476436 -774.639642822187 -0.000000093984 -774.639643097414 -0.000000275227 -774.639643257379 -0.000000159966 -774.639643268145 -0.000000010766 -774.639643269001 -0.000000000856 -774.639643269413 -0.000000000412 -774.639643269420 -0.000000000007 -774.639643269 11 7.705213759056e+02 -4.657280058080e+03 1.685017645703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 983040000 MDV= 617587201 LenX= 617587201 LenY= 617532936 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791710 -18.790666 -9.961856 -9.957180 -9.912187 -9.908213 -9.900267 -9.899034 -9.898285 -9.894970 -9.893192 -9.887614 -9.878965 -9.878438 -9.877713 -9.877661 -9.876338 -9.873535 -0.969087 -0.837600 -0.773319 -0.716064 -0.714098 -0.690491 -0.657201 -0.651213 -0.621626 -0.618203 -0.615339 -0.604647 -0.555901 -0.548141 -0.505086 -0.494912 -0.478509 -0.445526 -0.432007 -0.415717 -0.412620 -0.396787 -0.392762 -0.386431 -0.382699 -0.379647 -0.369426 -0.364355 -0.362460 -0.353171 -0.342944 -0.336691 -0.335923 -0.331389 -0.326810 -0.317606 -0.316901 -0.312042 -0.310844 -0.307649 -0.299006 -0.297381 -0.295138 -0.286873 -0.279608 -0.273161 -0.255891 -0.244056 -0.218009 -0.209666 -0.176949 -0.062958 -0.031577 -0.024599 0.072833 0.086055 0.086688 0.092788 0.095970 0.100343 0.107148 0.111851 0.118123 0.123941 0.129504 0.131051 0.132893 0.136157 0.143333 0.148965 0.151513 0.154198 0.162356 0.165511 0.169377 0.171725 0.175055 0.178241 0.183352 0.187193 0.191473 0.197026 0.201011 0.201899 0.205085 0.211449 0.216559 0.220420 0.225837 0.232293 0.236178 0.243540 0.247332 0.256825 0.264501 0.269605 0.273641 0.281909 0.283712 0.295228 0.297996 0.303207 0.310554 0.319063 0.325191 0.335547 0.343800 0.344799 0.359111 0.366223 0.372337 0.375834 0.376438 0.384929 0.386707 0.392711 0.393700 0.397938 0.409989 0.412366 0.420723 0.422872 0.436715 0.440595 0.452582 0.461204 0.468398 0.478128 0.486845 0.493083 0.505269 0.509142 0.519362 0.531036 0.543971 0.547639 0.560258 0.586513 0.631083 0.634844 0.651595 0.661663 0.678890 0.713727 0.744176 0.749300 0.782946 0.810383 0.817407 0.867071 0.875404 0.894569 0.911959 0.928508 0.938565 0.947501 0.962497 0.971477 0.983908 0.994262 1.003492 1.020555 1.031382 1.041800 1.050231 1.071306 1.084132 1.088144 1.105253 1.111111 1.115401 1.121805 1.134577 1.137423 1.145275 1.159021 1.177342 1.184282 1.200646 1.209097 1.222453 1.240444 1.260023 1.264966 1.278333 1.282766 1.297659 1.317594 1.326985 1.331951 1.364796 1.429637 1.458558 1.521315 1.663594 1.791670 22.343304 22.477158 22.548550 22.584584 22.598217 22.622692 22.635082 22.636657 22.645704 22.651593 22.657162 22.679856 22.703679 22.706413 22.738380 22.806048 41.509611 41.520206 29.117896 29.118119 15.960232 15.961812 15.954770 15.954859 15.955241 15.955191 15.954116 15.953934 15.958018 15.955822 15.954959 15.956022 15.955271 15.955850 15.956904 15.956843 2.515394 2.390924 1.531538 1.400730 1.539446 1.851059 1.592740 1.547677 1.355931 1.338683 1.356509 1.348470 1.522397 1.442608 1.447992 1.461648 1.660360 1.204896 1.382862 1.273162 1.261525 1.094559 1.230915 1.111612 1.117764 1.128852 1.079173 1.128862 1.195990 1.131299 1.075768 1.202973 1.186398 0.990512 1.180636 1.110482 1.237716 1.531237 1.169101 1.198263 1.278579 1.313018 1.464432 1.203507 1.497105 1.491918 1.794728 2.106320 1.206940 1.248217 2.591403 2.935807 1.441753 1.900639 1.468874 1.428980 1.780935 1.063291 1.332583 1.229271 1.511738 1.193081 1.087516 1.140154 1.244032 1.152491 1.163826 1.114674 1.055359 1.199175 1.061735 1.095681 1.061374 1.098079 1.064529 0.930721 1.100065 1.036455 1.390344 1.107091 0.939641 1.432680 1.286588 1.190548 1.283950 1.134495 1.459007 1.312412 1.279606 1.396123 1.293240 1.171643 1.305783 1.352051 1.431442 1.362876 1.503575 1.443558 1.376556 1.244549 1.362917 1.646137 1.355280 1.239473 1.447146 1.459568 1.816256 1.725757 1.637805 1.586884 1.236778 2.039555 2.115594 1.817698 2.053450 2.394503 2.169492 2.199467 2.187228 1.808011 2.194805 1.697669 1.786579 2.196021 2.121855 2.091139 2.014488 2.257965 1.709963 2.062024 2.010750 1.867711 2.141803 1.803730 1.716368 1.890044 1.989575 1.972692 3.267064 1.799677 2.349929 2.298628 2.239801 2.221248 2.266306 2.379746 2.556645 2.537882 2.686716 2.797643 2.800125 2.972752 3.017346 2.941265 3.064771 3.009994 2.928017 3.022520 2.902558 3.022484 2.964046 2.891766 2.926678 2.783229 2.722374 2.656286 2.671200 2.681569 2.832634 2.780309 2.670126 2.694042 2.616693 2.612118 2.711159 2.719429 2.823110 2.795859 2.738349 2.658211 2.749058 2.850095 2.774375 2.790463 2.825133 2.811562 2.987966 2.797538 3.235447 2.827639 3.051096 2.835055 3.113419 2.985390 5.364414 5.104573 57.410138 57.417828 57.412286 57.407324 57.404679 57.395498 57.399081 57.387539 57.391954 57.392699 57.391574 57.395407 57.386265 57.395116 57.402019 57.385559 105.847996 105.839756 7.705213759056D+02 PT7175.400S 2017-09-24T12:00:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.213176 -0.187860 0.256290 0.230755 0.445041 -0.223731 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13279 0.85884 0.98185 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0.19907 0.21739 0.18565 1.17439 0.81411 0.75180 0.54353 0.90021 0.92585 0.78578 0.08561 0.06241 0.22831 1.17441 0.81411 0.75357 0.54415 0.91188 0.91596 0.77987 0.16415 -0.01274 0.22902 1.17425 0.81426 0.72664 0.70237 0.86674 0.93261 0.91169 0.15473 0.23577 0.19309 1.17424 0.81429 0.72631 0.69231 0.93125 0.86490 0.91895 0.21782 0.13584 0.21519 1.17424 0.81432 0.72669 0.68706 0.93331 0.89202 0.88964 0.22806 0.17167 0.17196 0.51595 0.21963 0.50838 0.24813 0.50916 0.27681 0.51418 0.24670 0.50766 0.24650 0.51030 0.28369 0.51064 0.26320 0.51985 0.22875 0.51794 0.25289 0.51089 0.25873 0.51237 0.28033 0.51133 0.27928 0.51129 0.26852 0.51105 0.27447 0.51214 0.27855 0.51653 0.25765 0.51663 0.25789 0.50905 0.25876 0.50952 0.26370 0.50764 0.28349 0.50957 0.24691 0.50906 0.29307 0.50956 0.27149 0.51067 0.27683 0.50917 0.28720 0.50777 0.25017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236723 -0.217631 0.195290 0.248396 0.411685 -0.237616 -0.739009 -0.760019 0.334053 -0.391409 -0.387745 -0.714799 -0.714289 -0.271994 -0.274361 -0.712145 -0.691097 -0.688958 0.264420 0.243484 0.214037 0.239126 0.245845 0.206006 0.226166 0.251399 0.229161 0.230376 0.207305 0.209389 0.220190 0.214479 0.209306 0.225824 0.225483 0.232194 0.226779 0.208873 0.243519 0.197872 0.218946 0.212500 0.203631 0.242061 0.00000 2.90489029e-01 -1.63300725e-01 9.91927873e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7383 -0.4151 0.2521 0.8837 -101.6708 -105.8534 -112.9987 0.2693 0.4728 0.0924 5.1701 0.9876 -6.1578 0.2693 0.4728 0.0924 -14.3212 -39.0662 3.6405 -18.8152 -6.6297 31.0946 -3.9742 -11.0442 1.2139 2.1749 -4261.6170 -1761.3098 -888.7829 96.7377 -101.9512 111.7702 8.5054 -40.0704 28.0142 -1020.2622 -900.3294 -449.6130 3.5269 -41.8916 39.1948 0 -774.6396433 7.001E-9 1.039E-5 3.8438788,0.734258,-4.5781369,0.2001919,0.3514813,0.0686725 C01 [X(C16H26O2)] 0.290489 -0.1633007 0.0991928 @ 0.000048094 0.000012261 0.000008329 -0.000052700 -0.000010406 -0.000021776 -0.000004821 -0.000022799 -0.000011273 0.000012212 0.000013218 0.000005706 0.000000481 -0.000009106 0.000004862 -0.000000301 0.000002248 -0.000005773 0.000017553 0.000000900 0.000012818 0.000018050 -0.000003252 -0.000005599 0.000041920 -0.000004382 0.000032914 -0.000018265 -0.000005943 0.000002489 -0.000004347 -0.000005547 -0.000000790 0.000007633 0.000002664 -0.000010716 -0.000001639 -0.000003402 -0.000002316 0.000006498 -0.000001158 0.000006063 -0.000001396 0.000004514 -0.000001142 -0.000008863 0.000016555 -0.000011284 -0.000018748 0.000000951 -0.000010343 -0.000005999 0.000008250 0.000011845 -0.000005411 -0.000005672 -0.000009582 -0.000000227 -0.000004137 0.000001813 -0.000007582 -0.000007127 0.000003075 -0.000007507 0.000005036 0.000004797 -0.000006374 0.000001105 0.000008659 -0.000003744 -0.000000314 0.000005864 -0.000000240 0.000004156 0.000008558 0.000002047 0.000000367 0.000001204 0.000000999 0.000000792 -0.000001819 -0.000004122 0.000000004 -0.000002002 -0.000004975 -0.000000319 -0.000002260 -0.000002593 0.000000335 -0.000004412 0.000000072 -0.000006702 -0.000004676 -0.000001420 -0.000003171 -0.000006217 -0.000003051 -0.000001009 -0.000003099 0.000000068 -0.000001525 0.000000975 0.000000261 0.000000938 0.000002086 0.000001971 0.000003529 0.000005983 -0.000003420 -0.000000729 0.000001510 0.000002298 -0.000007674 0.000001172 0.000001187 0.000010753 0.000004261 0.000003916 0.000006236 -0.000002024 0.000002446 -0.000000207 -0.000008488 0.000005192 -0.000002098 0.000001648 -0.000002591 0.000012598 -0.000003543 -0.000002562 -0.000000731 -0.000007497 224.1699999999999 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000172207 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14064.inp" -scrdir="/scratch/" chk=000172207-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 000172207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000237 0.000071 0.068687 0.020311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.046027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.1013507300 232 536 232 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556628 0.000000 1.505758 2.465195 0.000000 2.375342 3.774019 1.550793 0.000000 2.922916 4.373109 2.628225 1.435790 0.000000 2.943450 4.117840 3.173913 2.641550 1.539550 0.000000 2.521307 2.876881 1.550913 2.565203 3.243117 3.393699 0.000000 2.467642 2.903615 1.543724 2.601171 3.949460 4.686571 2.526380 0.000000 2.454925 1.497732 3.700012 4.798936 5.291381 4.955675 4.352891 3.930697 0.000000 3.532327 4.860644 2.550888 1.421981 2.456933 3.911708 3.582155 2.877627 5.797047 0.000000 4.258178 5.756353 3.903370 2.450131 1.421652 2.522453 4.521906 5.040796 6.581748 2.784740 0.000000 3.550249 4.686979 4.248082 3.675332 2.546329 1.553265 4.751662 5.642546 5.087438 4.807070 3.083502 0.000000 4.287860 5.258089 4.249470 3.710719 2.557116 1.552294 3.956734 5.776767 6.225920 4.852454 3.081696 2.557899 0.000000 4.709583 6.140728 3.871322 2.479602 2.862390 4.397743 4.779956 4.278958 6.999927 1.409085 2.430195 5.115556 5.147246 0.000000 5.005656 6.522265 4.406724 2.858876 2.483242 3.849753 5.168721 5.195890 7.344088 2.433230 1.408131 4.391920 4.402742 1.410922 0.000000 3.747612 2.341134 4.763732 6.063464 6.606605 6.158374 5.060008 4.810158 1.545504 7.062840 7.957319 6.382707 7.253912 8.341574 8.741035 0.000000 2.889941 2.488983 4.368163 5.125118 5.206193 4.553958 5.001434 4.996558 1.542617 6.256226 6.391665 4.268252 5.800187 7.274286 7.334776 2.553622 0.000000 2.929414 2.498551 3.980913 4.913580 5.619855 5.652836 5.020396 3.764335 1.541930 5.588298 6.763209 5.703304 7.077471 6.748935 7.274301 2.555715 2.556602 0.000000 2.228812 3.144510 2.666239 2.723035 2.160598 1.099936 2.743307 4.173247 4.063388 4.132348 3.428879 2.136341 2.169552 4.918516 4.637601 5.154585 3.780227 4.940131 0.000000 2.779964 2.494050 2.187940 3.516326 4.221599 4.162257 1.102851 2.751038 3.976757 4.506828 5.557568 5.393824 4.727012 5.782319 6.229248 4.371223 4.806952 4.785636 3.305624 0.000000 3.468816 3.878261 2.180790 2.855468 3.644567 4.073871 1.104763 2.763392 5.349450 3.510286 4.714461 5.528928 4.419573 4.623947 5.138715 6.006174 6.077193 5.871934 3.630831 1.795800 0.000000 2.805510 3.273814 2.214028 2.790216 2.944904 2.706487 1.100584 3.503315 4.677711 3.994240 4.201362 4.140614 2.991212 4.997030 5.083255 5.417061 5.007382 5.540657 2.093727 1.788822 1.784836 0.000000 2.670209 2.460741 2.158266 3.522476 4.755210 5.227796 2.755045 1.102300 3.437789 3.967853 5.962110 6.138006 6.297850 5.372783 6.237851 4.021395 4.726913 3.376329 4.516697 2.520100 3.129783 3.762982 0.000000 3.447491 3.878149 2.205072 2.958436 4.354693 5.252846 2.762221 1.104349 4.992329 2.874187 5.295448 6.364580 6.154615 4.193425 5.254976 5.756549 6.071915 4.824802 4.839458 3.067052 2.540133 3.792531 1.787262 0.000000 2.728012 3.336006 2.198898 2.823801 4.159813 5.031290 3.500702 1.103398 4.003764 2.805652 5.096914 5.752272 6.283536 4.100181 5.098520 5.038165 5.018137 3.430977 4.635030 3.777276 3.773498 4.373874 1.787726 1.799395 0.000000 3.823757 4.930699 2.723868 2.178654 3.449504 4.810959 3.770687 2.426340 5.850081 1.092955 3.877566 5.725032 5.779780 2.153264 3.413978 7.006874 6.549821 5.470150 4.851241 4.535888 3.576443 4.435234 3.512733 2.193143 2.251109 0.000000 4.964594 6.418023 4.792633 3.441690 2.171422 2.671723 5.270460 6.036690 7.172053 3.881053 1.096359 2.902816 2.878082 3.418297 2.160593 8.539815 6.768703 7.464499 3.737825 6.276669 5.519218 4.760085 6.902589 6.334327 6.113127 4.973827 0.000000 3.117196 4.273006 4.055048 3.588970 2.783475 2.198972 4.861953 5.272061 4.432034 4.641367 3.409926 1.104607 3.520271 5.049474 4.526056 5.832563 3.594673 4.854188 2.474963 5.425317 5.702871 4.471649 5.734094 6.106733 5.208901 5.455154 3.461362 0.000000 4.472746 5.720242 5.004436 4.134678 2.840967 2.216765 5.549175 6.366418 6.108385 5.050288 2.831581 1.105997 2.846777 5.050448 4.081215 7.449152 5.272238 6.590493 3.079891 6.300497 6.200408 4.923013 6.979550 7.004842 6.398117 6.055168 2.321796 1.788510 0.000000 4.068660 4.914798 4.919829 4.587876 3.507108 2.196609 5.213772 6.339659 5.205886 5.812450 4.105006 1.106292 2.788963 6.189390 5.453517 6.340839 4.174064 6.037494 2.470481 5.704054 6.070620 4.487332 6.690212 7.105965 6.528333 6.693067 3.804121 1.792274 1.787538 0.000000 4.448867 5.315723 4.076198 3.658352 2.802519 2.210086 3.460476 5.532085 6.480389 4.722331 3.395875 3.528817 1.105826 5.096438 4.530470 7.399684 6.292345 7.342168 2.548036 4.258733 3.714271 2.475476 6.044558 5.741311 6.183799 5.556671 3.409708 4.379065 3.865507 3.807507 0.000000 4.718285 5.450592 4.909956 4.610642 3.514196 2.195383 4.483586 6.448116 6.315517 5.845978 4.108866 2.798098 1.106255 6.215643 5.466465 7.206534 5.728120 7.344158 2.490900 5.058891 5.062871 3.435776 6.823999 6.905902 6.992964 6.733836 3.795682 3.801619 3.190910 2.572496 1.791430 0.000000 5.110421 6.221825 5.016657 4.181487 2.862164 2.214874 4.861885 6.504245 7.128564 5.112773 2.842693 2.832921 1.105954 5.102335 4.109858 8.242192 6.625969 7.867163 3.102958 5.719645 5.198238 3.962776 7.138136 6.820899 6.914778 6.127060 2.296958 3.855524 2.674799 3.156104 1.784353 1.785222 0.000000 5.626103 7.002246 4.725166 3.465126 3.957958 5.493282 5.639550 4.853372 7.825655 2.175023 3.430679 6.170178 6.204415 1.095662 2.184025 9.147085 8.187752 7.422285 5.997617 6.604294 5.358515 5.955892 5.953018 4.610667 4.564829 2.474076 4.331432 6.053252 6.048409 7.254856 6.103476 7.284130 6.104139 0.000000 6.067378 7.595922 5.502441 3.954685 3.469331 4.699087 6.224734 6.255511 8.372188 3.432898 2.177033 5.073722 5.075467 2.183432 1.095884 9.793225 8.284125 8.264117 5.582768 7.297313 6.142682 6.086215 7.310741 6.264270 6.107279 4.324566 2.487275 5.259198 4.552016 6.105830 5.243870 6.114156 4.569585 2.528809 0.000000 4.014432 2.566622 4.987504 6.295995 6.692797 6.037681 4.978302 5.267510 2.194843 7.426635 8.076716 6.320671 6.946142 8.692482 8.982346 1.103776 2.788475 3.515623 4.978256 4.212324 5.950519 5.168530 4.497037 6.154856 5.671778 7.464132 8.575735 5.936588 7.419376 6.128865 7.061409 6.759779 7.981599 9.565601 10.034628 0.000000 4.042271 2.581689 4.764768 6.185730 6.931971 6.665172 5.003174 4.501455 2.196354 7.052133 8.294397 7.075751 7.740667 8.398598 8.956108 1.103996 3.515623 2.788130 5.654027 4.207242 5.816095 5.547930 3.552432 5.334954 4.778927 6.836237 8.979332 6.539501 8.130528 7.139870 7.749412 7.786767 8.744651 9.125481 10.031165 1.793429 0.000000 4.600126 3.332259 5.725034 6.942593 7.437810 6.957649 6.129633 5.717901 2.177487 7.904177 8.740770 6.982885 8.100352 9.142081 9.521093 1.104789 2.814402 2.822665 5.999842 5.471943 7.085353 6.459280 4.946633 6.692951 5.799957 7.842901 9.284099 6.341580 8.022027 6.879141 8.336591 8.002541 9.054601 9.926990 10.546533 1.793281 1.792867 0.000000 2.540687 2.780231 4.034799 4.480051 4.416634 3.841528 4.862059 4.815341 2.187087 5.580503 5.488710 3.375213 5.201695 6.466701 6.427905 3.510115 1.102661 2.803520 3.270227 4.914848 5.902704 4.801721 4.793517 5.879644 4.731764 5.994473 5.830685 2.572743 4.311956 3.441159 5.799611 5.244980 5.912919 7.391480 7.330688 3.781852 4.355999 3.835754 0.000000 3.905942 3.450563 5.386051 6.101986 6.172556 5.530753 6.083426 5.877113 2.188172 7.154693 7.278930 5.039036 6.780745 8.129856 8.186598 2.846947 1.105529 2.820660 4.827537 5.846238 7.150030 6.112574 5.555430 6.971462 5.773423 7.411458 7.613517 4.277613 5.965120 4.871538 7.337011 6.656076 7.554746 9.002731 9.094526 3.191982 3.858057 2.659711 1.793113 0.000000 3.243601 2.709339 4.628528 5.418172 5.336347 4.409993 4.936271 5.452091 2.187396 6.683704 6.561111 4.192340 5.430865 7.694604 7.642008 2.768099 1.104191 3.513464 3.555926 4.676820 6.040322 4.756280 5.147912 6.465794 5.666613 7.054808 6.835089 3.776369 5.247473 3.859008 5.911788 5.173088 6.319620 8.672867 8.589485 2.545594 3.780260 3.128727 1.789676 1.795089 0.000000 3.335544 2.745868 4.027949 5.112623 6.044258 6.238802 5.002641 3.408075 2.190190 5.626393 7.203489 6.501317 7.613066 6.870666 7.581034 2.758818 3.515926 1.104462 5.493318 4.668044 5.719576 5.706194 2.839797 4.359132 3.086717 5.301299 8.007903 5.713722 7.385872 6.897568 7.734002 7.946492 8.431622 7.447033 8.594174 3.771964 2.533245 3.117205 3.820315 3.824077 4.355010 0.000000 3.923751 3.458426 5.060366 5.904732 6.514686 6.470361 6.097314 4.840521 2.187636 6.546054 7.592797 6.306971 7.912943 7.630321 8.107800 2.866994 2.803264 1.105421 5.790067 5.832202 6.970456 6.563206 4.435043 5.885391 4.415740 6.437461 8.229807 5.378582 7.159301 6.555792 8.265851 8.109167 8.672785 8.273666 9.051022 3.874981 3.214436 2.689391 3.144700 2.615080 3.819358 1.793226 0.000000 2.563240 2.767624 3.573280 4.206701 4.887375 5.102437 4.851463 3.457888 2.182626 4.779512 5.909428 5.091908 6.602992 5.837209 6.340794 3.507589 2.815009 1.102753 4.566014 4.863464 5.654692 5.338443 3.406357 4.518936 2.923980 4.738415 6.627533 4.179060 5.872919 5.586482 6.922937 6.988524 7.285318 6.496055 7.293094 4.349340 3.771435 3.847392 2.611532 3.193577 3.815831 1.791889 1.793699 0.000000 C16H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,13,16,17,18,7,8,15,14,11,10,6,5,4,9,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:44OOCC3C3CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s2;s4;s5;s6;s6;s10;s11s14;s9;s9;s9;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6219751 0.2711855 0.2321669 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= 12880 NPrTT= 64002 LenC2= 11874 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.209408305896 -774.359466942629 -0.150058636732 -774.631364299522 -0.271897356894 -774.628040382483 0.003323917039 -774.637328038476 -0.009287655993 -774.639509486678 -0.002181448202 -774.639592844641 -0.000083357963 -774.639603338250 -0.000010493609 -774.639611321831 -0.000007983581 -774.639611648714 -0.000000326883 -774.639611580294 0.000000068419 -774.639611753498 -0.000000173204 -774.639611778659 -0.000000025161 -774.639611779959 -0.000000001300 -774.639611780164 -0.000000000204 -774.639611780204 -0.000000000040 -774.639611780206 -0.000000000002 -774.639611780 17 7.705215526461e+02 -4.657280290539e+03 1.685017775383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607182. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.15D+02 6.57D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.10D+01 1.31D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.83D-01 3.69D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.64D-05 3.60D-04. 59 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.29D-09 4.49D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.47D-13 3.34D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.40D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.317 -6.681 188.263 -14.991 2.705 143.401 369.923 -9.290 329.009 -48.937 5.633 240.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4103.399S 2017-09-24T12:17:56.000+02:00 -18.79170 -18.79066 -9.96185 -9.95718 -9.91218 -9.90821 -9.90026 -9.89903 -9.89828 -9.89496 -9.89320 -9.88761 -9.87898 -9.87845 -9.87771 -9.87766 -9.87635 -9.87353 -0.96908 -0.83760 -0.77331 -0.71607 -0.71410 -0.69049 -0.65720 -0.65121 -0.62162 -0.61820 -0.61534 -0.60465 -0.55590 -0.54814 -0.50508 -0.49491 -0.47851 -0.44552 -0.43201 -0.41572 -0.41261 -0.39679 -0.39276 -0.38643 -0.38270 -0.37965 -0.36943 -0.36436 -0.36246 -0.35317 -0.34295 -0.33669 -0.33592 -0.33139 -0.32681 -0.31761 -0.31690 -0.31204 -0.31084 -0.30765 -0.29901 -0.29738 -0.29514 -0.28687 -0.27961 -0.27316 -0.25589 -0.24405 -0.21801 -0.20967 -0.17695 -0.06295 -0.03157 -0.02459 0.07284 0.08606 0.08669 0.09279 0.09597 0.10035 0.10715 0.11186 0.11812 0.12394 0.12951 0.13106 0.13290 0.13616 0.14334 0.14897 0.15152 0.15420 0.16236 0.16551 0.16938 0.17173 0.17505 0.17824 0.18336 0.18720 0.19147 0.19703 0.20102 0.20191 0.20509 0.21145 0.21657 0.22042 0.22584 0.23229 0.23617 0.24355 0.24733 0.25683 0.26451 0.26962 0.27364 0.28192 0.28372 0.29524 0.29801 0.30321 0.31056 0.31907 0.32520 0.33554 0.34379 0.34480 0.35912 0.36624 0.37234 0.37585 0.37645 0.38493 0.38671 0.39272 0.39371 0.39795 0.41000 0.41236 0.42074 0.42289 0.43675 0.44060 0.45260 0.46121 0.46839 0.47814 0.48688 0.49310 0.50528 0.50919 0.51937 0.53103 0.54400 0.54765 0.56022 0.58650 0.63109 0.63479 0.65156 0.66167 0.67889 0.71373 0.74418 0.74927 0.78295 0.81039 0.81741 0.86706 0.87540 0.89458 0.91195 0.92850 0.93857 0.94750 0.96249 0.97148 0.98390 0.99426 1.00349 1.02055 1.03139 1.04180 1.05024 1.07131 1.08413 1.08815 1.10524 1.11111 1.11539 1.12180 1.13458 1.13742 1.14528 1.15902 1.17735 1.18428 1.20065 1.20910 1.22246 1.24046 1.26003 1.26499 1.27834 1.28277 1.29767 1.31760 1.32700 1.33196 1.36479 1.42963 1.45856 1.52131 1.66362 1.79166 22.34331 22.47716 22.54855 22.58459 22.59822 22.62269 22.63508 22.63666 22.64571 22.65159 22.65717 22.67986 22.70368 22.70641 22.73838 22.80605 41.50962 41.52022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236763 -0.217723 0.195223 0.248672 0.411174 -0.237476 -0.739032 -0.759940 0.334392 -0.391433 -0.387525 -0.714768 -0.714279 -0.271988 -0.274376 -0.712157 -0.691186 -0.689124 0.264398 0.243520 0.214033 0.239111 0.245806 0.206020 0.226172 0.251414 0.229138 0.230369 0.207290 0.209381 0.220195 0.214469 0.209321 0.225794 0.225479 0.232168 0.226765 0.208859 0.243520 0.197875 0.218958 0.212526 0.203654 0.242073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.236763 -0.217723 0.195223 0.248672 0.411174 0.026921 -0.042368 -0.081942 0.334392 -0.140019 -0.158387 -0.067727 -0.070294 -0.046194 -0.048896 -0.044364 -0.030833 -0.030871 0.00000 -3.04126296e-01 -1.45152279e-01 -8.53069396e-02 2.28317013e+02 -6.68100489e+00 1.88263383e+02 -1.49912602e+01 2.70533560e+00 1.43401113e+02 -9.3466 -7.1750 -0.0004 0.0006 0.0009 4.8850 28.2580 35.4646 53.6043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0583 35.2890 53.5741 62.0712 91.5116 104.3043 119.4905 146.4651 158.8558 162.1492 196.9304 206.9656 211.1959 213.5413 220.2371 236.5598 239.4089 260.5479 275.8490 302.4849 320.8260 330.5034 336.3564 349.0152 364.2578 397.5001 417.0566 427.3424 444.2047 466.2091 520.0755 533.7330 557.9830 563.8584 597.2465 682.8775 735.4117 754.1124 764.1667 768.6226 789.0883 805.0169 828.4751 878.6438 886.7004 908.1611 915.3879 916.0636 919.3059 936.1802 948.1114 954.4182 960.0206 988.6321 990.7757 1019.0354 1024.7856 1033.3030 1062.2814 1074.1475 1114.0557 1116.9596 1139.1178 1160.9905 1178.9316 1186.2755 1188.1244 1215.2500 1249.6240 1251.9038 1267.8822 1280.4606 1316.9771 1339.6992 1366.1487 1368.7356 1369.5030 1373.3875 1379.9286 1388.9505 1391.2500 1395.2370 1434.1904 1442.8195 1453.0274 1461.5635 1464.1856 1466.1731 1466.5596 1468.1514 1469.9013 1471.7812 1475.3253 1475.7078 1480.8008 1488.7524 1492.3908 1498.8705 1578.3581 1610.0749 2970.0492 2973.5039 2986.0168 2988.0663 2992.5228 2993.9695 3001.3798 3056.4990 3062.3122 3067.8446 3078.1405 3079.9696 3085.0215 3090.1080 3093.8942 3094.3509 3095.5723 3096.3860 3101.3208 3104.8457 3106.5473 3119.5361 3120.1942 3133.8025 3152.4389 3172.9040 3.2246 3.3481 3.5460 2.7862 3.3720 3.1364 2.6600 1.1651 2.1277 1.1899 2.2087 1.7912 1.1015 1.8587 1.7403 1.4372 1.1248 2.6747 2.6564 1.1931 2.4080 2.7213 2.9597 2.6804 3.0959 2.7635 2.7188 2.8529 3.0371 3.1473 3.7971 3.4158 2.8463 3.3581 4.0194 3.9869 4.1883 4.4460 1.5314 2.6237 5.1495 5.2886 3.5957 1.4483 2.4926 1.6117 1.4556 1.5545 1.3324 2.3113 1.2051 1.4522 1.3612 1.3223 1.3034 1.4168 1.4618 2.1958 2.7827 1.8464 1.8057 2.7789 2.0992 2.0473 1.3414 1.8733 2.2002 1.7999 2.9953 3.1393 3.1475 1.7717 1.4274 1.8959 1.2329 1.2381 1.2487 1.2161 1.8208 1.2336 1.2130 1.2855 2.0633 1.0494 1.0856 1.0518 1.0520 1.0580 1.0518 1.0613 1.0739 1.0564 1.3477 1.1411 1.1201 1.2033 1.0793 1.0535 6.1317 5.9166 1.0348 1.0352 1.0353 1.0348 1.0356 1.0357 1.0362 1.0933 1.0998 1.0998 1.0988 1.0999 1.0996 1.0993 1.0991 1.0915 1.1001 1.0983 1.0998 1.0991 1.0991 1.0989 1.0847 1.0898 1.0963 1.0951 0.0015 0.0025 0.0060 0.0063 0.0166 0.0201 0.0224 0.0147 0.0316 0.0184 0.0505 0.0452 0.0289 0.0499 0.0497 0.0474 0.0380 0.1070 0.1191 0.0643 0.1460 0.1751 0.1973 0.1924 0.2420 0.2573 0.2786 0.3070 0.3531 0.4030 0.6051 0.5733 0.5221 0.6291 0.8447 1.0954 1.3346 1.4897 0.5269 0.9132 1.8892 2.0193 1.4541 0.6588 1.1547 0.7832 0.7186 0.7686 0.6635 1.1935 0.6382 0.7794 0.7391 0.7615 0.7538 0.8669 0.9045 1.3813 1.8501 1.2551 1.3204 2.0427 1.6048 1.6259 1.0985 1.5532 1.8299 1.5662 2.7558 2.8988 2.9811 1.7115 1.4586 2.0048 1.3558 1.3666 1.3799 1.3514 2.0428 1.4021 1.3834 1.4744 2.5004 1.2871 1.3505 1.3237 1.3288 1.3400 1.3329 1.3478 1.3670 1.3483 1.7283 1.4641 1.4471 1.5713 1.4163 1.3944 9.0000 9.0368 5.3780 5.3930 5.4388 5.4437 5.4641 5.4701 5.4998 6.0177 6.0766 6.0988 6.1342 6.1476 6.1660 6.1845 6.1987 6.1576 6.2111 6.2040 6.2323 6.2428 6.2492 6.3008 6.2217 6.3060 6.4189 6.4958 0.4491 0.1858 0.9833 0.2667 0.5227 0.9950 0.7922 0.3789 0.6270 1.2483 1.0591 0.9044 0.1812 0.4270 0.0310 0.1526 0.0409 0.0890 0.8622 0.3284 1.8622 1.5030 0.7903 1.7185 0.4615 1.2608 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