Gaussian 09 GINC-KIMIK2097 CBGUSER 000027454 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:8,23,17,15,16,21,11,12,19,22,10,7,18,5,9,14,20,13,6,4,2,1,3/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:46OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s2s10;s13;s11;s12;s15s16;s14;s14;s3s18;s19;s20s21;s3;s5;s6;s4;s7;s7;s8;s8;s8;s10;s10;s11;s12;s1;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21878.inp" -scrdir="/scratch/" chk=000027454.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027454 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 23 6 36 13 20 23 5 7 26 6 8 24 9 25 10 27 28 29 30 31 11 12 13 32 33 15 34 16 35 14 18 19 17 37 17 38 39 20 40 21 41 22 22 42 43 44 45 46 1.4304 0.9724 1.2289 1.3609 1.4268 1.4683 1.4526 1.0197 1.5453 1.5299 1.0982 1.5138 1.0976 1.5287 1.0946 1.0971 1.0958 1.096 1.0955 1.384 1.3838 1.5217 1.0964 1.0963 1.3948 1.086 1.395 1.0856 1.4928 1.3762 1.3761 1.3947 1.0861 1.395 1.0861 1.0861 1.3948 1.0838 1.3947 1.0851 1.3951 1.3948 1.0861 1.0866 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 10 10 27 5 5 5 29 29 30 6 6 11 7 7 7 13 13 32 9 9 15 9 9 16 2 2 10 13 13 18 11 11 17 12 12 17 15 15 16 14 14 20 14 14 21 3 3 18 19 19 22 20 20 21 3 3 3 44 44 45 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 36 23 7 26 26 6 8 24 8 24 24 5 9 25 9 25 25 10 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 32 33 32 33 33 15 34 34 16 35 35 10 14 14 18 19 19 17 37 37 17 38 38 16 39 39 20 40 40 21 41 41 18 22 22 22 42 42 21 43 43 44 45 46 45 46 46 107.4523 117.0714 110.5138 109.5484 109.755 109.6199 107.9735 110.5278 112.5854 107.7742 108.3639 110.0092 106.7698 106.3443 113.6852 110.3152 109.4045 111.0978 112.4532 110.2483 105.8161 109.4572 107.6022 110.9461 112.8932 111.8759 107.5512 104.9862 108.1851 119.192 119.2094 121.5986 112.0503 108.522 110.3422 109.4851 107.7106 108.6758 119.2015 121.4494 119.3481 119.1949 122.5945 118.2083 122.0754 119.2148 118.7098 118.6209 118.6123 122.7668 120.0041 119.9984 119.9974 119.9987 120.024 119.9772 120.0022 120.0076 119.9903 118.6192 118.4041 122.9749 118.6158 122.8 118.5753 120.022 119.9863 119.9917 120.0063 120.0158 119.9775 120.0002 120.333 119.6667 107.1468 111.584 111.5686 106.9245 106.9286 112.3238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 36 36 36 23 23 20 20 20 7 7 7 26 26 26 5 5 5 26 26 26 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 1 1 5 5 25 25 4 4 4 27 27 27 28 28 28 6 6 12 12 6 6 11 11 7 7 32 32 33 33 9 9 34 34 9 9 35 35 2 2 10 10 13 13 19 19 13 13 18 18 11 11 37 37 12 12 38 38 14 14 40 40 14 14 41 41 3 3 18 18 19 19 42 42 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 20 20 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 9 25 18 22 44 45 46 6 8 24 6 8 24 10 27 28 10 27 28 1 9 25 1 9 25 1 9 25 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 13 32 33 13 32 33 13 32 33 15 34 15 34 16 35 16 35 2 14 2 14 2 14 17 37 17 37 17 38 17 38 18 19 18 19 20 40 20 40 21 41 21 41 16 39 16 39 15 39 15 39 3 22 3 22 22 42 22 42 21 43 21 43 20 43 20 43 57.4441 -178.7597 -62.0175 -0.0648 -179.9979 -179.8591 -63.1358 63.421 177.4499 -59.5737 58.7949 56.3982 179.3747 -62.2567 -179.7288 61.8768 -58.2033 -58.8 -177.1944 62.7255 -178.1622 62.165 -61.151 61.6333 -58.0395 178.6445 -57.8169 -177.4896 59.1944 -165.9671 -45.1603 77.157 -44.8179 75.989 -161.6938 74.2891 -164.904 -42.5868 148.52 -31.4904 -89.9848 90.0048 33.827 -146.1834 178.9889 -59.9973 58.9743 -58.6827 62.3311 -178.6973 57.0019 178.0158 -63.0126 179.9914 -0.364 0.0021 179.6466 -179.9869 -0.5384 0.0024 179.451 -29.3546 150.688 -149.8106 30.232 92.1839 -87.7736 -0.0065 179.9312 -179.6586 0.279 -0.0026 179.8607 -179.4754 0.388 30.0543 -149.9653 -149.987 29.9934 179.9839 0.4531 0.0044 -179.5264 -179.9816 1.1192 -0.0021 -178.9013 0.0063 -179.9777 -179.9313 0.0846 -0.0018 179.9823 -179.8652 0.1189 -179.9422 -0.0091 -0.4342 179.4989 0.0046 -179.7556 178.9509 -0.8092 179.9449 -0.1074 0.0117 179.9595 -0.0094 -179.9575 179.7508 -0.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13586 LenP2D= 41898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.90D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00222 0.00320 0.00369 0.00580 0.00613 0.00777 0.00996 0.01170 0.01282 0.01619 0.01911 0.01932 0.02155 0.02156 0.02157 0.02158 0.02158 0.02160 0.02167 0.02180 0.02188 0.02207 0.02226 0.02243 0.02255 0.02274 0.02297 0.02365 0.02403 0.03293 0.04092 0.04177 0.04541 0.04918 0.05090 0.05367 0.05477 0.05580 0.05727 0.05803 0.05962 0.08143 0.08980 0.09540 0.09980 0.10712 0.11857 0.12508 0.13106 0.14734 0.15796 0.15934 0.15976 0.15990 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16017 0.16034 0.16076 0.16103 0.16350 0.17363 0.18886 0.19720 0.20688 0.21510 0.21988 0.22006 0.22018 0.22103 0.23231 0.23402 0.23558 0.23847 0.24462 0.24811 0.25282 0.26118 0.28285 0.28572 0.29470 0.29844 0.30429 0.30751 0.31774 0.33181 0.33759 0.33855 0.33936 0.34027 0.34137 0.34159 0.34179 0.34207 0.34239 0.34278 0.34351 0.34617 0.35219 0.35260 0.35265 0.35268 0.35272 0.35360 0.35413 0.35637 0.35855 0.36800 0.38559 0.40347 0.41444 0.42418 0.43171 0.43212 0.43673 0.44331 0.45986 0.46480 0.46520 0.46671 0.47894 0.48221 0.49495 0.49729 0.52918 0.54789 0.89156 RFO step: Lambda=-3.57389330D-08. 1 2 0.00126128 0.00000077 0.00000044 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D107 D108 D109 D110 D111 2.78129 1.87154 2.39591 2.64579 2.77307 2.80619 2.80143 1.95194 2.96526 2.90789 2.13014 2.88551 2.11080 2.90413 2.08321 2.10953 2.08711 2.08487 2.08630 2.68148 2.67646 2.89198 2.09542 2.09885 2.66923 2.06886 2.67205 2.06532 2.84271 2.68682 2.68028 2.67354 2.07172 2.67088 2.07166 2.07149 2.66569 2.06800 2.67268 2.06725 2.68547 2.65920 2.06958 2.06797 2.07786 2.09166 2.09158 1.89408 2.04913 2.02711 1.91986 1.92690 1.90043 1.96086 1.92622 1.95831 1.83994 1.87421 1.90715 1.87451 1.90205 2.01199 1.86655 1.89966 1.90988 1.90556 1.97487 1.90156 1.91359 1.85665 1.90796 1.92929 1.94886 1.89278 1.88402 1.89957 2.09653 2.10777 2.07883 1.97475 1.90097 1.92886 1.90703 1.90027 1.84757 2.10165 2.07889 2.10208 2.10100 2.07251 2.10963 2.10655 2.10420 2.07241 2.05171 2.13773 2.09375 2.09984 2.08896 2.09438 2.10096 2.08810 2.09412 2.08409 2.09922 2.09987 2.09175 2.04794 2.14349 2.08832 2.10799 2.08687 2.17617 2.00928 2.09774 2.10528 2.09449 2.08341 2.08954 2.07039 2.12325 1.83400 1.94107 1.94080 1.91715 1.91733 1.91221 0.88130 3.07531 -1.15264 0.00776 -3.13362 3.13421 -1.07554 1.06070 3.09426 -1.00860 1.08256 0.88999 3.07032 -1.12171 -3.11785 1.08553 -0.97847 -0.91712 -2.99692 1.22226 -2.79141 1.37940 -0.73505 1.30996 -0.80241 -2.91687 -0.72463 -2.83701 1.33172 -2.95299 -0.87075 1.24668 -0.80483 1.27741 -2.88835 1.20906 -2.99189 -0.87446 3.06394 -0.06641 -1.08925 2.06358 1.00715 -2.12320 -3.08398 -0.95953 1.06315 -1.00171 1.12274 -3.13777 1.02369 -3.13505 -1.11237 -3.13231 0.04526 -0.00177 -3.10739 3.13051 -0.00152 0.00005 -3.13198 0.04127 -3.10863 -2.07977 1.05351 2.19319 -0.95671 0.00352 -3.13787 3.10865 -0.03274 -0.00005 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0.00061 0.00052 -0.00002 0.00005 0.00006 0.00013 0.00007 0.00010 -0.00002 0.00001 0.00003 0.00003 -0.00007 -0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00009 -0.00006 -0.00016 -0.00014 -0.00003 -0.00003 -0.00005 -0.00006 0.00005 0.00006 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00006 0.00002 -0.00007 -0.00009 -0.00017 -0.00004 -0.00007 -0.00001 -0.00002 0.00002 0.00006 -0.00005 0.00003 0.00004 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 0.00007 -0.00004 0.00004 0.00008 0.00008 -0.00001 -0.00005 -0.00002 0.00008 -0.00007 0.00014 0.00000 -0.00002 -0.00007 0.00000 -0.00005 0.00015 -0.00003 -0.00001 0.00001 -0.00010 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00013 0.00005 0.00004 -0.00026 0.00020 0.00010 0.00003 0.00008 -0.00011 0.00001 0.00003 -0.00004 0.00000 0.00008 -0.00008 0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00003 -0.00002 0.00004 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00006 0.00006 0.00003 -0.00005 -0.00001 -0.00009 -0.00076 -0.00076 -0.00084 -0.00034 -0.00038 0.00050 0.00051 0.00046 0.00015 0.00017 0.00004 0.00003 0.00005 -0.00008 0.00017 0.00008 0.00014 0.00027 0.00018 0.00024 0.00012 0.00006 0.00017 0.00009 0.00003 0.00015 0.00013 0.00008 0.00019 0.00000 -0.00001 -0.00001 0.00008 0.00007 0.00007 0.00012 0.00011 0.00011 -0.00139 -0.00158 -0.00125 -0.00144 -0.00134 -0.00153 0.00011 -0.00027 -0.00009 0.00017 -0.00021 -0.00003 0.00009 -0.00029 -0.00011 -0.00016 -0.00022 0.00003 -0.00003 0.00016 0.00026 -0.00003 0.00007 -0.00009 -0.00019 0.00012 0.00002 0.00003 -0.00008 -0.00004 0.00004 0.00003 0.00011 0.00004 0.00002 -0.00006 -0.00008 0.00067 0.00056 0.00078 0.00067 -0.00006 0.00001 0.00005 0.00012 0.00009 0.00013 -0.00003 0.00001 0.00005 0.00001 -0.00003 -0.00006 -0.00005 -0.00002 -0.00003 0.00000 -0.00008 -0.00004 -0.00015 -0.00011 -0.00001 -0.00002 -0.00005 -0.00006 0.00004 0.00007 0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 2.78122 1.87156 2.39584 2.64570 2.77291 2.80615 2.80135 1.95193 2.96524 2.90791 2.13020 2.88546 2.11082 2.90418 2.08319 2.10959 2.08712 2.08487 2.08629 2.68144 2.67647 2.89200 2.09542 2.09881 2.66924 2.06885 2.67205 2.06533 2.84278 2.68678 2.68029 2.67354 2.07171 2.67089 2.07166 2.07149 2.66573 2.06801 2.67267 2.06726 2.68546 2.65922 2.06958 2.06797 2.07786 2.09169 2.09160 1.89412 2.04920 2.02706 1.91991 1.92699 1.90051 1.96085 1.92617 1.95829 1.84002 1.87415 1.90729 1.87452 1.90204 2.01192 1.86655 1.89961 1.91002 1.90553 1.97486 1.90157 1.91349 1.85663 1.90795 1.92929 1.94887 1.89278 1.88403 1.89956 2.09651 2.10781 2.07881 1.97462 1.90102 1.92890 1.90677 1.90047 1.84767 2.10168 2.07897 2.10197 2.10101 2.07253 2.10960 2.10655 2.10428 2.07233 2.05173 2.13769 2.09377 2.09983 2.08896 2.09440 2.10095 2.08808 2.09415 2.08408 2.09922 2.09988 2.09176 2.04801 2.14341 2.08829 2.10798 2.08691 2.17613 2.00935 2.09770 2.10530 2.09450 2.08338 2.08955 2.07042 2.12322 1.83407 1.94113 1.94084 1.91710 1.91732 1.91212 0.88053 3.07454 -1.15348 0.00742 -3.13400 3.13471 -1.07504 1.06116 3.09441 -1.00843 1.08260 0.89002 3.07036 -1.12180 -3.11768 1.08562 -0.97832 -0.91685 -2.99674 1.22251 -2.79129 1.37946 -0.73488 1.31005 -0.80238 -2.91672 -0.72450 -2.83693 1.33191 -2.95299 -0.87076 1.24667 -0.80475 1.27748 -2.88828 1.20918 -2.99177 -0.87435 3.06255 -0.06799 -1.09050 2.06214 1.00581 -2.12473 -3.08387 -0.95979 1.06305 -1.00154 1.12253 -3.13780 1.02378 -3.13533 -1.11249 -3.13247 0.04504 -0.00175 -3.10742 3.13067 -0.00126 0.00002 -3.13192 0.04119 -3.10882 -2.07965 1.05353 2.19322 -0.95679 0.00348 -3.13782 3.10868 -0.03263 -0.00001 -3.13798 3.13171 -0.00625 -0.00318 3.13708 -3.13637 0.00389 3.14072 0.00059 0.00042 -3.13971 -3.14149 -0.00371 -0.00125 3.13652 -0.00344 3.13654 3.13786 -0.00534 0.00171 -3.13827 3.13967 -0.00031 -3.14003 0.00139 0.00001 3.14143 0.00028 3.14072 -3.13754 0.00290 3.13909 -0.00073 -0.00235 3.14102 0.00151 3.14127 -3.13893 0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.007474 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.243226e-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 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 23 6 36 13 20 23 5 7 26 6 8 24 9 25 10 27 28 29 30 31 11 12 13 32 33 15 34 16 35 14 18 19 17 37 17 38 39 20 40 21 41 22 22 42 43 44 45 46 1.4718 0.9904 1.2679 1.4001 1.4674 1.485 1.4825 1.0329 1.5691 1.5388 1.1272 1.5269 1.117 1.5368 1.1024 1.1163 1.1045 1.1033 1.104 1.419 1.4163 1.5304 1.1088 1.1107 1.4125 1.0948 1.414 1.0929 1.5043 1.4218 1.4183 1.4148 1.0963 1.4134 1.0963 1.0962 1.4106 1.0943 1.4143 1.0939 1.4211 1.4072 1.0952 1.0943 1.0996 1.1069 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 20 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 10 10 27 5 5 5 29 29 30 6 6 11 7 7 7 13 13 32 9 9 15 9 9 16 2 2 10 13 13 18 11 11 17 12 12 17 15 15 16 14 14 20 14 14 21 3 3 18 19 19 22 20 20 21 3 3 3 44 44 45 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 36 23 7 26 26 6 8 24 8 24 24 5 9 25 9 25 25 10 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 32 33 32 33 33 15 34 34 16 35 35 10 14 14 18 19 19 17 37 37 17 38 38 16 39 39 20 40 40 21 41 41 18 22 22 22 42 42 21 43 43 44 45 46 45 46 46 108.5225 117.4066 116.1448 110.0 110.4034 108.8864 112.3491 110.3643 112.203 105.4209 107.3844 109.2714 107.4018 108.9796 115.2786 106.9455 108.8425 109.4278 109.1806 113.1519 108.9515 109.6404 106.3784 109.3179 110.5403 111.6613 108.4483 107.9467 108.8371 120.1224 120.7663 119.1082 113.1448 108.9174 110.5154 109.2648 108.8774 105.8577 120.4155 119.1118 120.4403 120.3787 118.7459 120.8731 120.6963 120.5618 118.7402 117.5542 122.483 119.9628 120.3122 119.6889 119.999 120.3759 119.6393 119.9845 119.4093 120.2767 120.3139 119.8484 117.3384 122.8131 119.6516 120.7792 119.5688 124.6854 115.1231 120.1914 120.6238 120.0054 119.3707 119.7218 118.6247 121.6533 105.0807 111.2152 111.1998 109.8444 109.8552 109.5616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 36 36 36 23 23 20 20 20 7 7 7 26 26 26 5 5 5 26 26 26 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 1 1 5 5 25 25 4 4 4 27 27 27 28 28 28 6 6 12 12 6 6 11 11 7 7 32 32 33 33 9 9 34 34 9 9 35 35 2 2 10 10 13 13 19 19 13 13 18 18 11 11 37 37 12 12 38 38 14 14 40 40 14 14 41 41 3 3 18 18 19 19 42 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 20 20 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 9 25 18 22 44 45 46 6 8 24 6 8 24 10 27 28 10 27 28 1 9 25 1 9 25 1 9 25 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 13 32 33 13 32 33 13 32 33 15 34 15 34 16 35 16 35 2 14 2 14 2 14 17 37 17 37 17 38 17 38 18 19 18 19 20 40 20 40 21 41 21 41 16 39 16 39 15 39 15 39 3 22 3 22 22 42 22 42 21 43 21 43 20 43 20 50.4946 176.2021 -66.0417 0.4447 -179.5433 179.5772 -61.6241 60.7738 177.2882 -57.7883 62.026 50.9928 175.9163 -64.2694 -178.6398 62.1965 -56.0619 -52.5473 -171.7109 70.0306 -159.9359 79.034 -42.1152 75.055 -45.975 -167.1242 -41.5185 -162.5485 76.3022 -169.194 -49.8903 71.4293 -46.1135 73.1902 -165.4903 69.2738 -171.4225 -50.1029 175.5507 -3.8053 -62.4094 118.2346 57.7054 -121.6506 -176.6988 -54.9768 60.9137 -57.3936 64.3284 -179.7811 58.6531 -179.6249 -63.7344 -179.4684 2.5933 -0.1017 -178.0401 179.3651 -0.087 0.0026 -179.4494 2.3647 -178.1114 -119.1621 60.3618 125.6606 -54.8155 0.2017 -179.7864 178.1126 -1.8756 -0.0029 -179.7939 179.4374 -0.3536 -0.221 179.7091 -179.7456 0.1846 179.953 0.0331 0.021 -179.8989 -179.9988 -0.2197 -0.0703 179.7088 -0.1999 179.7096 179.7882 -0.3023 0.1009 -179.8085 179.8913 -0.0182 -179.9059 0.0816 0.0094 179.9969 0.0169 179.9509 -179.7648 0.1692 179.8539 -0.0458 -0.1348 179.9655 0.0853 179.9819 -179.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,23,17,15,16,21,11,12,19,22,10,7,18,5,9,14,20,13,6,4,2,1,3/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:46OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s2s10;s13;s11;s12;s15s16;s14;s14;s3s18;s19;s20s21;s3;s5;s6;s4;s7;s7;s8;s8;s8;s10;s10;s11;s12;s1;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.502121 0.000000 11.846014 5.071554 0.000000 3.718176 4.256174 8.392840 0.000000 2.438577 5.109216 9.446996 1.468307 0.000000 1.430389 6.544722 10.773484 2.463263 1.545309 0.000000 4.836516 2.841185 7.150117 1.452576 2.400152 3.762627 0.000000 2.978956 5.254569 9.171993 2.425432 1.529861 2.558197 2.821864 0.000000 2.363672 7.197613 10.896614 3.007937 2.561020 1.513757 4.361274 3.058887 0.000000 6.149633 2.410733 6.130023 2.458786 3.766348 4.920653 1.528725 4.221944 5.280037 0.000000 3.595181 7.322952 10.722245 3.218229 3.369703 2.500079 4.588170 4.054920 1.383957 5.128434 0.000000 2.698628 7.991218 11.434758 4.033512 3.370011 2.500181 5.215395 3.264060 1.383815 6.212706 2.416033 0.000000 7.364744 1.228889 4.854673 3.811448 4.929690 6.246740 2.529636 5.142250 6.684719 1.521660 6.617530 7.516752 0.000000 8.645014 2.351491 3.629579 5.005493 6.223210 7.460786 3.855959 6.336840 7.693309 2.593531 7.454598 8.474396 1.492829 0.000000 4.704206 8.235935 11.106781 4.363741 4.597634 3.781865 5.609940 4.997425 2.396778 5.967978 1.394842 2.789819 7.412685 8.047023 0.000000 4.060536 8.835396 11.795999 4.995438 4.597914 3.782009 6.133542 4.380235 2.396714 6.921918 2.789691 1.395004 8.225387 8.999863 2.415912 0.000000 4.889904 8.946947 11.638176 5.132239 5.102030 4.281221 6.305129 5.132857 2.767464 6.813291 2.415821 2.416176 8.177921 8.801437 1.394650 1.394975 0.000000 9.598428 2.817673 2.386801 6.087701 7.172056 8.503136 4.821959 7.063951 8.742741 3.787354 8.606043 9.400107 2.467886 1.376153 9.154669 9.904772 9.789058 0.000000 9.010770 3.524886 4.150722 5.300909 6.671606 7.711721 4.440538 6.947864 7.777856 2.959449 7.295955 8.633747 2.467754 1.376125 7.753141 9.023303 8.614108 2.416071 0.000000 10.823308 4.190623 1.360898 7.263694 8.413190 9.680691 6.085204 8.281025 9.790183 4.932645 9.535871 10.417880 3.746851 2.382839 9.941476 10.790287 10.563084 1.394769 2.789825 0.000000 10.305626 4.695333 3.658387 6.618101 7.990744 8.993391 5.787531 8.182119 8.938966 4.329461 8.372442 9.731887 3.746662 2.382710 8.667994 9.987168 9.484395 2.789704 1.394694 2.416116 0.000000 11.143672 4.961414 2.386654 7.492010 8.774294 9.899685 6.492438 8.780608 9.878302 5.150798 9.431201 10.569028 4.244127 2.751298 9.720761 10.828087 10.423046 2.415989 2.415845 1.395093 1.394795 0.000000 11.724540 4.874929 1.426836 8.471882 9.356648 10.777146 7.129838 8.953738 11.021262 6.357084 11.024419 11.489721 4.976628 4.084982 11.505519 11.952037 11.959558 2.708829 4.965654 2.378090 4.793261 3.670882 0.000000 2.649450 5.002739 9.686535 2.119603 1.098159 2.151744 2.653255 2.145930 3.479235 4.075931 4.299454 4.273946 5.060195 6.472115 5.595836 5.576340 6.133349 7.376702 7.035100 8.688727 8.400546 9.141710 9.495866 0.000000 2.033286 6.742000 11.108218 2.729835 2.184108 1.097564 4.063929 3.504499 2.144781 5.053178 2.640697 3.336126 6.425927 7.645287 4.005304 4.494386 4.759729 8.782674 7.789045 9.951416 9.086393 10.086786 11.180530 2.483013 0.000000 3.945711 4.536202 8.778781 1.019730 2.048844 2.629716 2.037435 3.323146 3.277286 2.654802 3.233542 4.506650 4.063500 5.237445 4.463142 5.456526 5.438496 6.434059 5.372156 7.580500 6.702639 7.695930 8.942584 2.424301 2.462828 0.000000 5.057716 2.916661 6.815024 2.126635 2.700379 4.137329 1.094577 2.479624 4.587445 2.108843 4.966675 5.176567 2.702975 3.893019 5.850255 6.029455 6.329906 4.618050 4.655088 5.875819 5.904869 6.426187 6.674984 3.051915 4.676579 2.965009 0.000000 4.954078 2.614345 7.442588 2.101583 2.639409 4.055578 1.097093 3.194664 4.961577 2.158227 5.312861 5.845298 2.747441 4.223057 6.457022 6.901769 7.169083 5.098284 4.951100 6.439611 6.323626 6.961817 7.289743 2.415831 4.239493 2.411265 1.768616 0.000000 2.575651 6.238286 10.147665 3.377911 2.177107 2.708720 3.881480 1.095780 3.205333 5.309674 4.432983 3.064614 6.206190 7.410873 5.319648 4.247353 5.243411 8.088616 8.040747 9.306767 9.265092 9.839918 9.858915 2.588003 3.736463 4.173717 3.533773 4.126360 0.000000 3.580803 5.439251 8.842535 2.605015 2.201395 2.976333 3.021421 1.095971 2.928462 4.164651 3.745342 2.957354 5.123603 6.126433 4.439294 3.798124 4.461649 6.839753 6.633107 7.948990 7.771786 8.366308 8.721881 3.072074 3.949625 3.572238 2.523714 3.699571 1.768105 0.000000 3.850299 4.608081 8.560909 2.840875 2.188532 3.497485 2.665225 1.095547 4.130541 4.081411 5.046461 4.340211 4.700437 5.927998 5.988034 5.406274 6.143037 6.500808 6.730200 7.766263 7.959170 8.417789 8.207750 2.403414 4.331906 3.751188 2.078308 2.835470 1.738336 1.775054 0.000000 6.337509 3.234924 6.050498 2.695896 4.056800 5.046446 2.145697 4.352528 5.082587 1.096412 4.770649 5.924830 2.151877 2.688407 5.388350 6.432555 6.192078 3.870885 2.741963 4.824443 3.976027 4.866922 6.427944 4.614349 5.263311 2.998544 2.430067 3.054354 5.436822 4.017865 4.362509 0.000000 6.327479 2.923452 6.680602 2.715728 4.079017 5.042142 2.168876 4.860970 5.476808 1.096284 5.165115 6.577345 2.128905 3.052092 6.068708 7.308321 7.084743 4.360160 3.098092 5.417196 4.464542 5.459494 7.012100 4.285502 4.933916 2.478305 3.034161 2.517629 5.911485 4.899881 4.831632 1.781497 0.000000 3.977984 6.962052 10.483524 2.993219 3.441754 2.717766 4.349004 4.437235 2.159428 4.710051 1.086015 3.404503 6.231134 7.070139 2.147063 3.875644 3.395507 8.309237 6.821799 9.237648 7.926270 9.067700 10.845562 4.230761 2.466997 2.685205 4.943881 5.000679 4.959748 4.262462 5.323882 4.448139 4.534056 0.000000 2.425089 8.172612 11.744931 4.425399 3.455473 2.737715 5.472479 3.064353 2.170692 6.646254 3.411511 1.085577 7.844699 8.885890 3.874987 2.134514 3.387499 9.721426 9.194798 10.800178 10.328590 11.078332 11.670338 4.200556 3.695338 4.990873 5.315897 5.976121 2.515034 2.953819 4.067228 6.466354 7.087773 4.319368 0.000000 0.972420 7.351020 11.930583 3.906387 2.566185 1.955999 4.866030 3.228850 3.210926 6.237523 4.354250 3.649662 7.355856 8.719500 5.556591 5.023713 5.832240 9.648483 9.169278 10.928798 10.508039 11.318184 11.738156 2.351820 2.275410 4.053974 5.147693 4.764621 2.842380 4.047058 3.888547 6.586153 6.365236 4.563114 3.304959 0.000000 5.667261 8.578977 11.167569 4.933163 5.399908 4.652610 6.111578 5.896108 3.383078 6.218922 2.154114 3.875959 7.652763 8.138173 1.086140 3.400188 2.153931 9.287739 7.662676 9.964247 8.469871 9.592771 11.694068 6.372217 4.707796 4.897008 6.429327 6.988552 6.314499 5.309466 6.833667 5.557924 6.208255 2.470169 4.961094 6.474444 0.000000 4.700135 9.579428 12.358113 5.902498 5.399714 4.653057 6.947490 4.945445 3.383135 7.779407 3.875779 2.154489 9.007485 9.750752 3.399952 1.086090 2.153966 10.565938 9.827276 11.424818 10.745251 11.508030 12.462469 6.341353 5.437217 6.441959 6.715502 7.706385 4.649569 4.333668 5.906904 7.267534 8.247054 4.961728 2.451634 5.647939 4.296858 0.000000 5.940381 9.762911 12.090732 6.108269 6.152820 5.367338 7.216347 6.098973 3.853581 7.608007 3.400128 3.400367 8.931472 9.424508 2.154020 2.154128 1.086118 10.373867 9.152365 11.042364 9.903546 10.824137 12.476910 7.198289 5.824687 6.415223 7.191422 8.129517 6.199581 5.341950 7.073485 6.887298 7.893354 4.290745 4.279494 6.892295 2.480861 2.480545 0.000000 9.476578 2.526682 2.679106 6.160868 7.072558 8.498447 4.788311 6.837630 8.851722 4.050366 8.882680 9.441447 2.631139 2.118329 9.512444 10.036156 10.069534 1.083785 3.377137 2.182990 3.872411 3.417141 2.392877 7.177939 8.844823 6.595098 4.447274 4.918425 7.802895 6.709809 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4.475920 3.579815 1.418976 5.033956 0.000000 2.699534 8.520534 13.068191 4.561004 3.696393 2.559313 5.866872 3.719988 1.416320 6.858529 2.444332 0.000000 7.494680 1.267859 4.992172 3.845410 5.072619 6.327646 2.559809 5.423880 6.910649 1.530371 6.435767 8.218234 0.000000 8.784022 2.410374 3.766034 5.075090 6.415867 7.543863 3.953350 6.841827 8.040689 2.611291 7.393923 9.384352 1.504295 0.000000 4.867588 7.969821 11.767321 4.518539 4.540835 3.854578 5.657530 4.612334 2.457247 6.083540 1.412497 2.823127 7.397921 8.244806 0.000000 4.110857 9.339679 13.677961 5.561082 4.890998 3.859125 6.811572 4.723518 2.455780 7.661773 2.821736 1.413987 8.991443 10.067833 2.441924 0.000000 5.016891 9.099860 13.079620 5.551237 5.242078 4.371821 6.729623 5.109035 2.844936 7.333965 2.452334 2.453184 8.634402 9.562051 1.414778 1.413367 0.000000 9.989648 2.811743 2.489567 6.320323 7.575245 8.804906 5.061104 7.858092 9.322448 3.894860 8.700902 10.634597 2.502638 1.421801 9.515259 11.310155 10.806029 0.000000 9.001710 3.702401 4.228861 5.330099 6.782383 7.674688 4.530884 7.393755 8.068886 3.005398 7.274751 9.446266 2.562481 1.418344 8.048095 10.052902 9.430787 2.459177 0.000000 11.226515 4.222172 1.400094 7.524422 8.845325 9.994931 6.352986 9.183882 10.458189 5.061886 9.735079 11.790444 3.806579 2.451080 10.472296 12.405439 11.804850 1.410620 2.832255 0.000000 10.364804 4.859177 3.682391 6.721199 8.182922 9.023317 5.943797 8.794852 9.366965 4.419720 8.494321 10.739674 3.847255 2.448845 9.169789 11.280244 10.570224 2.828147 1.414323 2.445929 0.000000 11.398017 5.073667 2.381015 7.699245 9.115333 10.094384 6.728462 9.603311 10.480368 5.276642 9.645342 11.840382 4.336355 2.832917 10.318710 12.394012 11.699454 2.454698 2.451146 1.421087 1.407188 0.000000 12.611408 5.003572 1.467446 9.035322 10.171143 11.508395 7.668386 10.265671 12.043534 6.690326 11.450915 13.304356 5.199454 4.303072 12.204906 13.958368 13.452300 2.881861 5.135749 2.450531 4.894992 3.725774 0.000000 2.528754 5.322610 10.235284 2.154243 1.127222 2.161831 2.823406 2.162179 3.507826 4.206142 4.272661 4.446948 5.301337 6.679477 5.614279 5.749224 6.246433 7.764715 7.139187 9.061675 8.537244 9.406237 10.265618 0.000000 2.117351 6.756635 11.109755 2.555572 2.175219 1.116985 3.980957 3.502992 2.163543 4.802217 2.827812 3.282121 6.268229 7.355051 4.162354 4.483337 4.842226 8.675861 7.325188 9.786471 8.620893 9.764013 11.452471 2.566740 0.000000 3.857545 4.689796 8.888622 1.032922 2.078772 2.614734 2.081410 3.405316 3.502014 2.621313 3.463626 4.879099 4.085167 5.144012 4.813265 5.913818 5.894159 6.459384 5.195680 7.572673 6.536354 7.607918 9.245430 2.478598 2.228393 0.000000 5.258222 2.691781 7.611517 2.118197 2.794844 4.223769 1.102386 2.702346 4.744242 2.162734 4.592915 5.878282 2.778087 4.216263 5.623614 6.715008 6.611984 5.162396 4.963422 6.499693 6.346090 7.008858 7.594547 3.226100 4.589052 2.979453 0.000000 5.097409 2.748932 7.619370 2.178331 2.817256 4.241476 1.116316 3.388526 5.244781 2.182011 5.345201 6.451430 2.804305 4.221925 6.600833 7.525255 7.596982 5.174843 4.951860 6.503186 6.330269 6.999925 7.616412 2.661466 4.329963 2.552863 1.776354 0.000000 2.756322 6.343985 11.388343 3.446718 2.170745 2.707981 4.085875 1.104452 3.059602 5.522054 3.954567 3.360589 6.505865 7.935958 4.875100 4.409217 5.074015 8.937179 8.484431 10.273577 9.887312 10.704106 11.297780 2.543970 3.772884 4.219708 3.781410 4.317187 0.000000 3.752309 5.407914 10.185842 2.707064 2.185499 2.941848 3.242156 1.103267 2.831657 4.424212 3.038288 3.532737 5.412318 6.736901 3.856893 4.258501 4.403929 7.770783 7.210101 9.043658 8.572167 9.402777 10.198695 3.089039 3.833593 3.654680 2.742394 3.891239 1.791145 0.000000 4.010453 4.676726 9.777920 2.889023 2.200208 3.535187 2.852329 1.104024 4.099564 4.315255 4.564082 4.809795 5.019902 6.495662 5.573990 5.778554 6.119068 7.364415 7.241219 8.736944 8.636690 9.306041 9.595868 2.450840 4.351899 3.825264 2.307513 2.991374 1.786091 1.795166 0.000000 6.347520 3.140943 6.565039 2.660966 4.082024 4.976034 2.167081 4.578061 5.240860 1.108847 4.510323 6.580077 2.165949 2.886498 5.384921 7.207031 6.699064 4.212283 2.960714 5.241618 4.308269 5.283539 7.025225 4.697235 4.863300 2.870488 2.514304 3.093712 5.658349 4.297744 4.617438 0.000000 6.253028 3.172534 6.528654 2.734020 4.131144 5.024690 2.188994 5.045234 5.726364 1.110661 5.293453 7.127416 2.162285 2.841603 6.413494 7.993955 7.692470 4.182423 2.878425 5.196766 4.226119 5.216899 7.010575 4.365898 4.650487 2.448147 3.091146 2.552498 6.064377 5.133798 5.023986 1.770919 0.000000 4.152931 6.166218 10.047503 2.545759 3.045984 2.742678 3.731465 3.635170 2.173397 4.068305 1.094793 3.432883 5.495953 6.376894 2.181891 3.916159 3.446152 7.712998 6.200277 8.711898 7.416097 8.583813 10.503081 4.082332 2.758778 2.707483 3.980600 4.666713 4.270898 3.141308 4.469786 3.501884 4.279209 0.000000 2.269361 8.958898 13.687625 5.012918 3.894990 2.745916 6.286610 3.899350 2.165481 7.420568 3.429225 1.092919 8.753950 9.997546 3.915956 2.186279 3.447860 11.221665 10.138702 12.427836 11.467737 12.542268 13.854434 4.405424 3.522741 5.310498 6.315609 6.709200 3.275452 3.977211 4.929733 7.279833 7.658529 4.326792 0.000000 0.990377 7.488574 12.321878 3.824554 2.572147 2.018201 4.884163 3.383673 3.281289 6.147647 4.526284 3.685879 7.382217 8.693047 5.734093 5.098425 5.976678 9.851739 8.978195 11.105179 10.344989 11.330081 12.412194 2.175774 2.411048 3.857583 5.272559 4.804895 3.057368 4.196793 4.039313 6.479455 6.144527 4.751428 3.210417 0.000000 5.859433 8.011157 11.404778 4.950261 5.250332 4.727368 5.940567 5.330054 3.447446 6.109629 2.175079 3.919416 7.345042 8.022611 1.096305 3.437243 2.180472 9.271005 7.711564 10.121010 8.725483 9.876823 11.924961 6.349577 4.912368 5.211192 5.891418 6.966838 5.732985 4.479036 6.195644 5.260070 6.449032 2.510358 5.012222 6.680553 0.000000 4.715569 10.315992 14.718779 6.573979 5.784006 4.733726 7.805231 5.502903 3.445424 8.715174 3.917995 2.175860 10.023005 11.126817 3.437345 1.096276 2.179023 12.349750 11.138649 13.460446 12.367741 13.470976 14.963737 6.561716 5.390598 6.940280 7.662038 8.473451 5.019315 5.088191 6.523278 8.277678 9.062186 5.012398 2.517007 5.689487 4.346223 0.000000 6.077417 9.924935 13.714602 6.557001 6.305562 5.467988 7.675423 6.083277 3.941118 8.195690 3.446166 3.447274 9.445539 10.300065 2.183353 2.182481 1.096185 11.516213 10.122031 12.460043 11.193994 12.314010 14.112549 7.323846 5.915458 6.908245 7.498783 8.584210 6.032783 5.302391 7.052399 7.477871 8.582955 4.353520 4.356669 7.046614 2.515590 2.514536 0.000000 10.005573 2.423403 2.809953 6.447506 7.562937 8.911395 5.062874 7.695632 9.483614 4.168862 8.973630 10.744664 2.645067 2.155971 9.820722 11.461507 11.045300 1.094341 3.431514 2.204653 3.921626 3.464569 2.608273 7.676676 8.891494 6.706924 5.016070 5.041915 8.738282 7.671183 7.066806 4.616756 4.609367 8.048381 11.265703 9.823515 9.655668 12.467068 11.777251 0.000000 8.253278 4.063284 5.322067 4.681647 6.163376 6.891811 4.156188 6.903621 7.240164 2.643890 6.413337 8.627431 2.805401 2.190069 7.196136 9.222986 8.592977 3.455813 1.093943 3.926131 2.173476 3.436573 6.210339 6.587826 6.465673 4.434445 4.716557 4.699410 7.968737 6.701240 6.904406 2.425533 2.326331 5.323220 9.343372 8.282004 6.870030 10.316649 9.296223 4.335911 0.000000 10.716327 5.833378 4.546283 7.182876 8.665043 9.346734 6.592857 9.370338 9.617548 5.057697 8.671578 10.984694 4.737430 3.442680 9.273898 11.464596 10.687179 3.923301 2.179197 3.436029 1.095174 2.165940 5.854939 9.065318 8.853398 6.892607 7.065424 7.042521 10.445758 9.108257 9.320858 4.820053 4.728809 7.593623 11.753174 10.739127 8.760089 12.553968 11.265483 5.016784 2.501830 0.000000 12.441777 6.137554 2.558272 8.755076 10.183611 11.125545 7.814978 10.683513 11.481804 6.350449 10.602006 12.841063 5.429972 3.926977 11.221944 13.356293 12.611064 3.435010 3.452076 2.169575 2.189508 1.094320 4.022679 10.479423 10.761235 8.630074 8.096204 8.084548 11.785141 10.460362 10.395590 6.314823 6.245756 9.537707 13.565318 12.379231 10.722196 14.434462 13.185642 4.361122 4.351718 2.518706 0.000000 13.704074 6.080139 2.049888 10.134649 11.263739 12.607010 8.764315 11.334437 13.135498 7.786943 12.528542 14.390769 6.298818 5.369316 13.256226 15.028325 14.502650 3.953592 6.113910 3.325908 5.715768 4.430579 1.099556 11.346450 12.550125 10.341007 8.673122 8.695311 12.358391 11.260781 10.643114 8.103693 8.089258 11.580716 14.943499 13.495904 12.948773 16.029470 15.141014 3.701865 7.201413 6.596081 4.486202 0.000000 12.190412 4.633422 2.134031 8.721760 9.793089 11.165813 7.320408 9.941656 11.828099 6.448993 11.351115 13.094819 4.949810 4.228486 12.211368 13.847121 13.443368 2.869703 5.191604 2.775428 5.128822 4.097670 1.106860 9.772944 11.098525 8.902604 7.312350 7.116610 10.946442 9.992061 9.227237 6.949841 6.708870 10.409291 13.571891 11.912716 12.023626 14.848814 14.170789 2.398636 6.223906 6.129341 4.522569 1.805675 0.000000 12.256462 4.626846 2.133806 8.701909 9.787038 11.151840 7.322054 9.733702 11.600258 6.437412 10.994939 12.808070 4.941587 4.219151 11.684363 13.404435 12.886375 2.863535 5.179732 2.769155 5.117282 4.088975 1.106816 9.949050 11.191501 9.025904 7.100356 7.349166 10.752346 9.601180 9.041704 6.695731 6.923620 10.097441 13.372361 12.111825 11.400961 14.382378 13.511350 2.396903 6.209899 6.116665 4.515074 1.805758 1.808467 0.000000 0.6037825 0.0751021 0.0708959 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13123 LenP2D= 40442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.41619424866 -1016.50207568046 -0.085881431799 -1016.76769509301 -0.265619412552 -1016.73533208241 0.032363010606 -1016.84445832996 -0.109126247558 -1016.85014830711 -0.005689977148 -1016.85036611996 -0.000217812847 -1016.85050947259 -0.000143352629 -1016.85051437338 -0.000004900787 -1016.85039120875 0.000123164622 -1016.85039166120 -0.000000452441 -1016.85039175490 -0.000000093708 -1016.85039215063 -0.000000395730 -1016.85039218482 -0.000000034188 -1016.85039218587 -0.000000001052 -1016.85039218611 -0.000000000240 -1016.85039218612 -0.000000000002 -1016.85039219 17 1.013439694074e+03 -5.956052851756e+03 2.133251011716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89235491e-01 -1.06494417e-01 -3.10455023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019435031 -0.007674170 0.014346663 -0.004309743 -0.054506746 0.009351790 -0.027704258 0.019417285 0.006933025 0.005325392 0.004722121 0.004113447 0.001155968 0.017434700 0.010861914 -0.002765924 0.011123705 0.000763661 -0.019797886 0.001340223 -0.006671506 0.006500355 -0.009031058 0.009780825 -0.007251238 -0.031401591 -0.013602126 -0.000930362 0.000994336 0.004389109 -0.003130279 0.012649827 -0.008887472 0.008172744 0.002396428 0.020243033 0.002577644 0.035370363 -0.006384795 0.034561670 -0.017084377 -0.006200208 -0.003803674 0.010135762 -0.007515775 0.004432309 0.002442535 0.009150305 0.003075904 0.012527983 0.005163056 -0.006405069 -0.007176394 0.007536187 0.001785121 0.025478174 -0.014921881 0.009553908 -0.011929652 0.000636712 -0.003032073 0.007154514 -0.004370534 -0.010744586 0.016216327 -0.002653536 -0.012427156 -0.010150534 0.013842331 0.000839851 -0.016066978 -0.005082955 -0.008299744 0.004582590 -0.012269141 -0.000025541 0.004082498 -0.011706591 0.005253027 -0.000474328 0.004694866 -0.006392541 -0.012267299 -0.000268298 0.007088274 -0.001582979 0.000498496 -0.000622540 0.005530687 -0.002459560 -0.005001317 -0.002771599 0.000092064 0.001669956 0.005740144 -0.001953676 0.001772968 0.003009934 -0.009269364 -0.002807827 -0.002611932 -0.005253612 0.000826106 -0.007365692 -0.002441491 0.000551379 -0.017872745 -0.003116324 -0.001482154 0.005724792 -0.003542499 0.003248549 0.000831395 0.005935482 0.001597107 0.006510869 0.002134520 0.000297320 -0.004973849 0.001061192 0.006258160 -0.001092220 -0.002201748 -0.001297228 0.005420825 -0.002808171 -0.005381192 0.001952637 0.002739883 -0.005207802 0.003570631 0.001312010 0.004664647 -0.006798389 -0.003819112 0.008176748 -0.003528752 0.001819803 0.054506746 0.010684573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.88170460894 -1016.88206011629 -0.000355507356 -1016.88205908217 0.000001034120 -1016.88206177509 -0.000002692921 -1016.88226338690 -0.000201611803 -1016.88226274259 0.000000644311 -1016.88226382028 -0.000001077697 -1016.88226390683 -0.000000086551 -1016.88226393946 -0.000000032628 -1016.88226394011 -0.000000000652 -1016.88226394020 -0.000000000090 -1016.88226394021 -0.000000000007 -1016.88226394 12 1.011749293613e+03 -5.860986848102e+03 2.086755148957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801168 -18.763732 -18.758895 -13.989523 -9.995251 -9.977224 -9.957986 -9.955584 -9.937471 -9.929240 -9.923344 -9.922619 -9.920281 -9.919978 -9.916206 -9.913754 -9.903832 -9.894934 -9.894501 -9.893713 -9.890127 -9.888166 -9.876745 -0.977216 -0.953611 -0.933927 -0.832477 -0.791018 -0.764362 -0.722792 -0.706152 -0.691848 -0.683984 -0.660453 -0.659657 -0.641524 -0.613357 -0.594455 -0.563288 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C H H H H H H H H H H H H H H H H H H H H H H H -0.434691 -0.202489 -0.235553 -0.257735 -0.081907 -0.311284 -0.371759 -0.773768 0.532926 -0.547405 -0.428842 -0.367013 0.083019 0.342952 -0.253610 -0.252260 -0.247310 -0.540706 -0.389534 0.347345 -0.221172 -0.364332 -0.567681 0.196828 0.205065 0.226706 0.232576 0.216773 0.239053 0.253987 0.232194 0.260523 0.217053 0.226888 0.262452 0.336788 0.226082 0.228067 0.228836 0.291597 0.254556 0.236987 0.257900 0.252350 0.232877 0.226671 0.00000 -9.97722 -9.95799 -9.95558 -9.93747 -9.92924 -9.92334 -9.92262 -9.92028 -9.91998 -9.91621 -9.91375 -9.90383 -9.89493 -9.89450 -9.89371 -9.89013 -9.88817 -9.87675 -0.97722 -0.95361 -0.93393 -0.83248 -0.79102 -0.76436 -0.72279 -0.70615 -0.69185 -0.68398 -0.66045 -0.65966 -0.64152 -0.61336 -0.59446 -0.56329 -0.54971 -0.53612 -0.53102 -0.50709 -0.50243 -0.47415 -0.45681 -0.45045 -0.44813 -0.43940 -0.43534 -0.42447 -0.42059 -0.41845 -0.41379 -0.40198 -0.39265 -0.38266 -0.37911 -0.37530 -0.36337 -0.35877 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13235 0.85945 0.94366 0.92511 1.12741 0.99589 1.31445 0.41800 0.23884 0.50734 1.13254 0.85916 0.97531 0.87203 1.33746 1.02340 1.00366 0.45059 0.28284 0.29319 1.13233 0.85936 0.94551 0.90275 1.09685 1.16737 1.16460 0.31568 0.34350 0.33917 1.15938 0.83094 0.83079 0.79838 0.90447 1.16453 0.96818 0.10357 0.40541 0.14754 1.17443 0.81407 0.73390 0.55729 0.80859 0.86363 0.89175 0.02468 0.12429 0.06991 1.17446 0.81392 0.73712 0.64506 0.80298 0.80703 0.92742 0.07338 0.05942 0.18830 1.17430 0.81423 0.72871 0.64415 0.79591 0.90471 0.93434 0.02335 0.15865 0.19262 1.17422 0.81429 0.72371 0.70462 0.92870 0.93572 0.85476 0.22428 0.24600 0.12001 1.17439 0.81394 0.75639 0.40781 0.90555 0.88680 0.79362 -0.14455 -0.12691 0.12617 1.17423 0.81410 0.72225 0.66282 0.86884 0.91475 0.90691 0.11286 0.18921 0.17589 1.17438 0.81404 0.75174 0.55069 0.93060 0.89595 0.78907 0.21977 0.02590 0.23635 1.17439 0.81404 0.75209 0.56099 0.90218 0.93254 0.77727 0.13221 0.16041 0.19592 1.17465 0.81371 0.79025 0.37082 0.92775 0.77441 0.74791 0.05252 0.10110 0.12470 1.17438 0.81379 0.75224 0.48628 0.89930 0.85751 0.84323 -0.10223 -0.03368 0.01167 1.17441 0.81414 0.75410 0.52421 0.90248 0.91604 0.78586 0.02816 0.13278 0.20581 1.17442 0.81414 0.75417 0.52375 0.91704 0.89976 0.78658 0.15669 -0.02976 0.22462 1.17442 0.81417 0.75477 0.53422 0.89818 0.91550 0.78868 0.02855 0.10991 0.22603 1.17430 0.81397 0.74453 0.57280 0.89813 0.87983 0.85989 0.08500 0.22389 0.23140 1.17436 0.81401 0.74906 0.57890 0.93433 0.84987 0.83409 0.12394 0.13088 0.17841 1.17447 0.81397 0.77541 0.31793 0.80018 0.88566 0.84464 0.00155 0.00808 0.05165 1.17441 0.81410 0.75422 0.52776 0.90659 0.86254 0.83804 -0.04707 0.18833 0.19952 1.17438 0.81408 0.75406 0.55206 0.94090 0.84818 0.82597 0.12918 0.15342 0.15373 1.17435 0.81432 0.74884 0.68982 0.97665 0.82001 0.83809 0.22670 0.11870 0.12929 0.51388 0.31597 0.51493 0.29725 0.50861 0.25754 0.51500 0.23883 0.51159 0.28877 0.50727 0.25154 0.50717 0.24711 0.51268 0.26739 0.50426 0.23820 0.50820 0.27348 0.51287 0.22422 0.51205 0.20378 0.48884 0.17305 0.51678 0.26327 0.51656 0.26211 0.51644 0.26041 0.50793 0.20169 0.51809 0.23452 0.51540 0.25306 0.51078 0.23213 0.51283 0.24113 0.51143 0.26126 0.51135 0.26050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.462500 -0.230181 -0.267129 -0.313190 -0.062560 -0.229079 -0.370971 -0.726315 0.406783 -0.541846 -0.388489 -0.402023 0.122192 0.297515 -0.237985 -0.221402 -0.244436 -0.483732 -0.367854 0.326474 -0.218427 -0.345955 -0.536759 0.170155 0.187816 0.233849 0.246164 0.199644 0.241198 0.245719 0.219932 0.257537 0.218320 0.262911 0.284175 0.338114 0.219956 0.221322 0.223154 0.290378 0.247394 0.231543 0.257089 0.246042 0.227308 0.228153 0.00000 -1.12615359e+00 -1.59263998e-01 -6.87509571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8624 -0.4048 -1.7475 3.3780 -141.6233 -129.2709 -133.4255 -1.3484 -2.2680 1.6699 -6.8501 5.5023 1.3477 -1.3484 -2.2680 1.6699 -167.7982 15.9391 -22.9324 14.1093 -33.0711 81.8138 -28.3920 3.1982 -21.0595 47.4825 -16632.9170 -1652.1017 -768.8138 415.5011 -222.9913 -151.5720 131.8634 -135.8514 68.5826 -2917.7050 -2861.6570 -399.2081 -64.4345 34.0373 -71.7706 0 -1016.8822639 5.826E-9 1.712E-5 -5.0928579,4.0908592,1.0019986,-1.0025097,-1.6862041,1.2415403 C01 [X(C19H23N1O3)] -1.1261536 -0.159264 -0.6875096 @ 0.000001190 0.000031339 -0.000017940 0.000014955 0.000019212 -0.000032714 0.000034169 -0.000025903 0.000043045 -0.000019216 -0.000034992 0.000010649 0.000001485 0.000049310 -0.000023047 0.000014863 -0.000020565 0.000046647 0.000030890 0.000026608 0.000008350 -0.000001368 -0.000012948 0.000008590 -0.000020937 -0.000015633 -0.000021903 -0.000012845 -0.000002082 -0.000059744 0.000009636 -0.000012767 0.000004313 0.000009128 0.000009569 0.000016800 -0.000003052 -0.000020265 0.000062289 -0.000013220 -0.000002147 -0.000009947 -0.000003386 0.000008132 -0.000001899 0.000001537 -0.000003200 -0.000001718 0.000001553 -0.000001596 0.000008486 0.000027536 0.000003580 -0.000003244 -0.000010456 0.000020119 -0.000010456 -0.000050382 0.000000215 0.000005848 0.000013165 -0.000006834 0.000008268 -0.000001218 -0.000000650 -0.000005963 -0.000019542 0.000050121 -0.000054532 -0.000012565 -0.000023105 -0.000001206 -0.000001327 0.000009124 -0.000015140 0.000004309 0.000013107 0.000001462 0.000005263 -0.000000546 -0.000005609 -0.000005346 -0.000015947 -0.000007439 0.000000672 -0.000000750 -0.000005011 -0.000002071 -0.000000844 -0.000001820 0.000001369 0.000003979 -0.000003944 -0.000021710 0.000000877 0.000018697 0.000012413 -0.000000926 0.000010897 0.000002230 0.000004699 0.000005203 0.000003304 -0.000003320 -0.000000770 -0.000003794 -0.000013578 0.000002022 -0.000002057 -0.000004196 0.000005403 0.000000104 -0.000006117 0.000002490 -0.000001141 -0.000002722 0.000003531 -0.000009832 0.000000491 0.000002422 0.000008060 -0.000002944 0.000001606 -0.000001390 0.000004383 0.000002458 0.000001051 0.000003263 0.000001298 0.000002371 -0.000007087 -0.000004786 0.000008572 -0.000009373 0.000004336 0.000007028 -0.000007092 0.000003724 290.2081999999998 AuxInfo=1/0/N:8,23,17,15,16,21,11,12,19,22,10,7,18,5,9,14,20,13,6,4,2,1,3/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:46OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s2s10;s13;s11;s12;s15s16;s14;s14;s3s18;s19;s20s21;s3;s5;s6;s4;s7;s7;s8;s8;s8;s10;s10;s11;s12;s1;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000027454 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:8,23,17,15,16,21,11,12,19,22,10,7,18,5,9,14,20,13,6,4,2,1,3/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:46OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s2s10;s13;s11;s12;s15s16;s14;s14;s3s18;s19;s20s21;s3;s5;s6;s4;s7;s7;s8;s8;s8;s10;s10;s11;s12;s1;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13925.inp" -scrdir="/scratch/" chk=000027454-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 000027454 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000074 0.068348 0.025520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.951896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.6001661540 276 644 276 84 84 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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6.451430 2.804304 4.221925 6.600834 7.525256 7.596982 5.174843 4.951860 6.503186 6.330269 6.999925 7.616412 2.661466 4.329963 2.552863 1.776354 0.000000 2.756321 6.343985 11.388343 3.446718 2.170745 2.707980 4.085875 1.104452 3.059603 5.522054 3.954567 3.360588 6.505865 7.935958 4.875100 4.409217 5.074016 8.937179 8.484431 10.273577 9.887312 10.704107 11.297780 2.543970 3.772884 4.219708 3.781409 4.317187 0.000000 3.752308 5.407914 10.185842 2.707064 2.185499 2.941848 3.242156 1.103266 2.831657 4.424212 3.038288 3.532736 5.412318 6.736901 3.856893 4.258501 4.403929 7.770784 7.210101 9.043658 8.572168 9.402777 10.198696 3.089039 3.833593 3.654680 2.742394 3.891239 1.791145 0.000000 4.010452 4.676726 9.777920 2.889023 2.200208 3.535186 2.852329 1.104024 4.099564 4.315255 4.564081 4.809795 5.019902 6.495662 5.573989 5.778554 6.119068 7.364416 7.241219 8.736944 8.636690 9.306042 9.595869 2.450840 4.351898 3.825264 2.307513 2.991374 1.786090 1.795166 0.000000 6.347520 3.140944 6.565039 2.660966 4.082024 4.976034 2.167081 4.578062 5.240860 1.108847 4.510323 6.580077 2.165950 2.886498 5.384921 7.207031 6.699065 4.212284 2.960714 5.241618 4.308269 5.283540 7.025225 4.697235 4.863299 2.870488 2.514304 3.093713 5.658349 4.297745 4.617439 0.000000 6.253028 3.172535 6.528653 2.734020 4.131145 5.024690 2.188994 5.045234 5.726364 1.110662 5.293453 7.127415 2.162285 2.841602 6.413495 7.993955 7.692470 4.182423 2.878425 5.196765 4.226119 5.216899 7.010575 4.365898 4.650486 2.448147 3.091146 2.552498 6.064377 5.133798 5.023986 1.770919 0.000000 4.152931 6.166218 10.047502 2.545760 3.045984 2.742678 3.731465 3.635171 2.173397 4.068305 1.094793 3.432883 5.495953 6.376893 2.181891 3.916159 3.446152 7.712998 6.200277 8.711898 7.416097 8.583813 10.503082 4.082332 2.758778 2.707483 3.980600 4.666713 4.270899 3.141309 4.469786 3.501884 4.279209 0.000000 2.269361 8.958898 13.687625 5.012918 3.894989 2.745916 6.286610 3.899349 2.165480 7.420568 3.429225 1.092919 8.753950 9.997545 3.915955 2.186279 3.447859 11.221665 10.138702 12.427835 11.467737 12.542268 13.854434 4.405424 3.522741 5.310497 6.315608 6.709200 3.275452 3.977210 4.929733 7.279833 7.658529 4.326792 0.000000 0.990378 7.488573 12.321878 3.824554 2.572146 2.018201 4.884163 3.383673 3.281289 6.147646 4.526284 3.685879 7.382216 8.693046 5.734093 5.098425 5.976678 9.851739 8.978195 11.105179 10.344989 11.330081 12.412194 2.175774 2.411049 3.857583 5.272558 4.804895 3.057368 4.196793 4.039313 6.479455 6.144527 4.751428 3.210417 0.000000 5.859432 8.011157 11.404778 4.950261 5.250332 4.727368 5.940567 5.330054 3.447446 6.109629 2.175080 3.919417 7.345043 8.022611 1.096305 3.437243 2.180473 9.271006 7.711565 10.121011 8.725483 9.876824 11.924962 6.349577 4.912368 5.211192 5.891418 6.966839 5.732986 4.479036 6.195644 5.260070 6.449033 2.510358 5.012221 6.680553 0.000000 4.715568 10.315991 14.718778 6.573978 5.784006 4.733726 7.805230 5.502902 3.445424 8.715173 3.917995 2.175861 10.023005 11.126816 3.437344 1.096275 2.179023 12.349750 11.138649 13.460446 12.367740 13.470976 14.963737 6.561716 5.390597 6.940280 7.662037 8.473451 5.019315 5.088191 6.523277 8.277678 9.062186 5.012397 2.517007 5.689487 4.346222 0.000000 6.077416 9.924935 13.714602 6.557001 6.305562 5.467988 7.675423 6.083276 3.941118 8.195690 3.446166 3.447274 9.445539 10.300065 2.183352 2.182481 1.096185 11.516213 10.122030 12.460043 11.193994 12.314010 14.112549 7.323846 5.915458 6.908245 7.498782 8.584210 6.032783 5.302391 7.052399 7.477871 8.582955 4.353520 4.356668 7.046615 2.515590 2.514536 0.000000 10.005572 2.423403 2.809953 6.447506 7.562937 8.911395 5.062873 7.695632 9.483614 4.168862 8.973630 10.744663 2.645067 2.155971 9.820722 11.461507 11.045301 1.094341 3.431514 2.204653 3.921625 3.464568 2.608274 7.676675 8.891493 6.706924 5.016070 5.041915 8.738283 7.671183 7.066806 4.616756 4.609366 8.048381 11.265703 9.823514 9.655669 12.467067 11.777251 0.000000 8.253277 4.063284 5.322066 4.681646 6.163376 6.891811 4.156187 6.903622 7.240164 2.643890 6.413337 8.627431 2.805401 2.190067 7.196137 9.222987 8.592977 3.455813 1.093943 3.926130 2.173476 3.436573 6.210339 6.587825 6.465672 4.434444 4.716557 4.699410 7.968737 6.701241 6.904406 2.425533 2.326331 5.323220 9.343372 8.282003 6.870031 10.316649 9.296223 4.335911 0.000000 10.716327 5.833379 4.546283 7.182876 8.665043 9.346734 6.592857 9.370338 9.617548 5.057697 8.671577 10.984694 4.737430 3.442679 9.273899 11.464597 10.687179 3.923301 2.179197 3.436029 1.095175 2.165941 5.854940 9.065318 8.853398 6.892607 7.065424 7.042521 10.445759 9.108257 9.320858 4.820053 4.728809 7.593622 11.753173 10.739126 8.760089 12.553968 11.265483 5.016784 2.501830 0.000000 12.441776 6.137554 2.558271 8.755076 10.183611 11.125544 7.814977 10.683512 11.481803 6.350448 10.602006 12.841062 5.429971 3.926977 11.221944 13.356293 12.611064 3.435009 3.452075 2.169574 2.189507 1.094319 4.022679 10.479422 10.761234 8.630074 8.096204 8.084547 11.785141 10.460362 10.395590 6.314823 6.245755 9.537706 13.565317 12.379230 10.722196 14.434462 13.185641 4.361121 4.351718 2.518706 0.000000 13.704073 6.080139 2.049889 10.134648 11.263740 12.607010 8.764315 11.334437 13.135498 7.786943 12.528541 14.390769 6.298818 5.369317 13.256227 15.028326 14.502651 3.953592 6.113910 3.325908 5.715768 4.430579 1.099555 11.346450 12.550125 10.341007 8.673122 8.695311 12.358391 11.260782 10.643114 8.103693 8.089257 11.580716 14.943499 13.495903 12.948773 16.029470 15.141014 3.701865 7.201413 6.596082 4.486202 0.000000 12.190411 4.633422 2.134031 8.721759 9.793090 11.165813 7.320408 9.941656 11.828099 6.448993 11.351115 13.094818 4.949809 4.228487 12.211368 13.847121 13.443368 2.869703 5.191605 2.775428 5.128822 4.097670 1.106861 9.772944 11.098525 8.902604 7.312350 7.116609 10.946442 9.992061 9.227238 6.949841 6.708870 10.409292 13.571891 11.912715 12.023626 14.848814 14.170788 2.398636 6.223906 6.129341 4.522569 1.805675 0.000000 12.256461 4.626846 2.133806 8.701909 9.787038 11.151839 7.322054 9.733702 11.600258 6.437412 10.994939 12.808070 4.941587 4.219152 11.684363 13.404435 12.886376 2.863535 5.179732 2.769156 5.117281 4.088975 1.106816 9.949049 11.191500 9.025904 7.100356 7.349166 10.752346 9.601180 9.041704 6.695730 6.923620 10.097441 13.372360 12.111824 11.400961 14.382377 13.511350 2.396903 6.209899 6.116665 4.515074 1.805758 1.808467 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,23,17,15,16,21,11,12,19,22,10,7,18,5,9,14,20,13,6,4,2,1,3/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:46OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s2s10;s13;s11;s12;s15s16;s14;s14;s3s18;s19;s20s21;s3;s5;s6;s4;s7;s7;s8;s8;s8;s10;s10;s11;s12;s1;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6037825 0.0751021 0.0708959 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= 17020 NPrTT= 86457 LenC2= 13123 LenP2D= 40442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.48098316689 -1016.62043085488 -0.139447687991 -1016.75694486752 -0.136514012647 -1013.96158845281 2.795356414711 -1016.51926238940 -2.557673936585 -1016.86442681715 -0.345164427751 -1016.87751824067 -0.013091423519 -1016.88188933938 -0.004371098707 -1016.88242361577 -0.000534276391 -1016.88243512962 -0.000011513852 -1016.88243839355 -0.000003263934 -1016.88217701284 0.000261380710 -1016.88217744373 -0.000000430888 -1016.88217731791 0.000000125819 -1016.88217749984 -0.000000181931 -1016.88217750956 -0.000000009719 -1016.88217751022 -0.000000000661 -1016.88217751036 -0.000000000141 -1016.88217751036 0.000000000003 -1016.88217751 19 1.011749708800e+03 -5.860987568910e+03 2.086755516446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273097. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.74D+02 1.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.60D+02 2.69D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.83D-01 7.43D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.52D-04 1.98D-03. 87 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.38D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.24D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.43D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.993 -7.176 216.744 4.878 -9.327 155.031 478.968 -37.181 432.094 15.199 -40.639 283.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4267.300S 2017-04-30T04:15:12.000+02:00 -18.80117 -18.76372 -18.75889 -13.98949 -9.99524 -9.97722 -9.95798 -9.95559 -9.93745 -9.92924 -9.92333 -9.92262 -9.92028 -9.91998 -9.91621 -9.91375 -9.90383 -9.89494 -9.89451 -9.89372 -9.89013 -9.88817 -9.87674 -0.97722 -0.95360 -0.93392 -0.83246 -0.79102 -0.76437 -0.72278 -0.70615 -0.69185 -0.68398 -0.66045 -0.65966 -0.64152 -0.61335 -0.59445 -0.56328 -0.54971 -0.53612 -0.53102 -0.50709 -0.50243 -0.47415 -0.45681 -0.45045 -0.44813 -0.43940 -0.43534 -0.42447 -0.42058 -0.41845 -0.41377 -0.40198 -0.39265 -0.38266 -0.37911 -0.37530 -0.36336 -0.35877 -0.35843 -0.35698 -0.34217 -0.34043 -0.33507 -0.32539 -0.32169 -0.31678 -0.31347 -0.30681 -0.30362 -0.29647 -0.29079 -0.28675 -0.28608 -0.27224 -0.24026 -0.22807 -0.21278 -0.20963 -0.20707 -0.20611 -0.17822 -0.10031 -0.04175 -0.02761 -0.02364 -0.00937 0.03789 0.03873 0.05447 0.07718 0.08410 0.08801 0.09702 0.10061 0.10316 0.10868 0.11016 0.11716 0.12727 0.13653 0.13891 0.14162 0.14294 0.14802 0.14975 0.15506 0.15549 0.16377 0.16542 0.17035 0.17585 0.17837 0.18172 0.18647 0.18973 0.19726 0.20405 0.20724 0.21314 0.21504 0.22475 0.22614 0.23090 0.23728 0.24147 0.24702 0.24982 0.25416 0.26281 0.26916 0.27794 0.28575 0.28666 0.28966 0.29231 0.29313 0.30507 0.30997 0.31419 0.32724 0.32788 0.33570 0.34126 0.34453 0.35134 0.35658 0.35897 0.36577 0.36668 0.37192 0.37500 0.38073 0.38158 0.38986 0.39416 0.40173 0.40416 0.41288 0.41593 0.41650 0.42372 0.42756 0.42878 0.43956 0.44608 0.44927 0.46003 0.47058 0.47278 0.47580 0.47964 0.49285 0.50422 0.50707 0.52655 0.53491 0.54366 0.55357 0.56579 0.57921 0.58790 0.59937 0.61675 0.62095 0.62774 0.64140 0.64380 0.64854 0.66278 0.67015 0.68276 0.72360 0.73132 0.74021 0.76003 0.76565 0.77958 0.79164 0.79528 0.80280 0.81678 0.83223 0.85524 0.86672 0.88021 0.90837 0.91337 0.92615 0.92998 0.93643 0.94218 0.95309 0.96289 0.97641 0.99950 1.00854 1.02523 1.03441 1.03976 1.04525 1.05662 1.05913 1.06816 1.07779 1.08392 1.09732 1.10674 1.11915 1.12583 1.15144 1.15735 1.16939 1.17008 1.19845 1.19968 1.22809 1.24357 1.28080 1.31972 1.32207 1.33254 1.35565 1.39325 1.43314 1.47075 1.51423 1.60067 1.66611 1.75130 1.77702 22.29714 22.33480 22.50616 22.50688 22.52360 22.53799 22.56066 22.57073 22.58628 22.61687 22.63672 22.65240 22.66082 22.67342 22.68302 22.69802 22.70669 22.77461 22.79384 31.52681 41.52864 41.53865 41.54976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.462579 -0.230168 -0.267133 -0.313513 -0.062076 -0.228903 -0.370672 -0.726373 0.406669 -0.541817 -0.388090 -0.402099 0.122070 0.297812 -0.238181 -0.221383 -0.244408 -0.483597 -0.368085 0.326531 -0.218470 -0.346046 -0.536788 0.170056 0.187740 0.233831 0.246102 0.199629 0.241168 0.245681 0.219904 0.257506 0.218296 0.262664 0.284218 0.338119 0.220031 0.221308 0.223140 0.290355 0.247371 0.231542 0.257115 0.246043 0.227308 0.228172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.124460 -0.230168 -0.267133 -0.079682 0.107980 -0.041164 0.075058 -0.019620 0.406669 -0.066015 -0.125426 -0.117881 0.122070 0.297812 -0.018150 -0.000075 -0.021268 -0.193242 -0.120714 0.326531 0.013072 -0.088931 0.164735 0.00000 -1.12787327e+00 -5.46519799e-02 -7.00604880e-01 2.99993203e+02 -7.17644709e+00 2.16743516e+02 4.87813868e+00 -9.32747099e+00 1.55031055e+02 -12.9464 -4.9861 -0.0005 0.0004 0.0007 1.4788 7.5714 12.2929 16.8051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2376 12.2120 16.7749 30.9614 45.3574 77.2980 89.1674 100.5979 113.6347 120.7626 143.5479 152.3529 157.8133 180.7184 203.9475 217.8396 244.1331 255.5373 262.3325 285.6878 294.6246 310.0581 367.4812 374.0787 402.4219 419.0810 421.2608 437.5540 457.6818 468.6513 503.5889 534.6445 547.4818 560.4954 617.4952 620.3406 642.8515 649.7264 691.9954 704.6986 708.1579 741.1716 748.8120 785.8057 807.6790 817.8615 841.0486 858.9528 864.3996 900.3334 913.8761 925.7903 941.2380 976.7991 980.1767 980.3696 986.3102 991.7341 996.4608 997.9021 1025.8074 1028.6899 1040.7837 1051.8862 1068.3730 1082.4559 1086.1220 1088.5202 1112.5684 1133.6161 1150.8666 1155.1112 1159.0842 1168.4528 1170.6776 1177.6714 1187.4461 1190.0617 1217.7598 1243.2571 1271.1444 1276.0103 1290.9337 1293.2000 1311.2028 1322.1041 1337.8129 1371.5605 1382.1499 1386.2880 1398.1955 1401.6325 1419.7171 1436.0851 1436.3889 1446.1210 1465.8631 1466.7020 1467.6643 1470.8665 1479.7093 1480.4849 1484.5363 1489.6682 1573.8174 1591.5369 1593.0997 1610.4892 1615.5606 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