Gaussian 09 GINC-KIMIK2025 CBGUSER 000060533 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.20199999999988 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25755.inp" -scrdir="/scratch/" chk=000060533.chk nprocshared=4 mem=7GB #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 000060533 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 14 14 14 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 1 1 1 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 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 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 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 R48 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 4 5 8 7 10 11 6 8 6 9 21 7 22 23 24 25 26 27 12 13 14 18 28 29 19 30 31 32 33 34 15 35 16 36 17 37 17 38 20 39 40 41 42 43 44 45 46 47 1.4492 1.4408 1.3712 1.4572 1.4642 1.4642 1.4959 1.3102 1.5475 1.4922 1.096 1.5215 1.0909 1.0973 1.0969 1.0954 1.0952 1.0981 1.4975 1.3943 1.3944 1.5193 1.0971 1.0922 1.5194 1.0974 1.0949 1.0929 1.0933 1.0936 1.395 1.0867 1.3948 1.0856 1.3949 1.0868 1.3948 1.0869 1.4911 1.0961 1.0955 1.0943 1.0962 1.0955 1.0943 1.0953 1.0945 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|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 A81 A82 A83 A84 A85 A86 A87 A88 4 4 5 7 7 10 6 1 1 1 6 6 9 1 1 1 7 7 22 3 3 3 4 4 24 2 2 2 5 5 26 1 1 3 4 4 13 2 2 2 18 18 28 2 2 2 19 19 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 10 10 10 39 39 40 11 11 11 42 42 43 17 17 17 45 45 46 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 8 8 10 11 11 8 6 9 21 9 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 3 12 12 13 14 14 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 20 20 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.4952 109.4463 127.8562 110.6471 110.6568 110.2509 104.1904 100.6406 110.8465 111.3873 111.1429 110.2476 112.0437 111.2301 106.4558 110.4099 113.4003 109.3628 105.8206 107.5619 107.496 110.2232 109.8483 113.9901 107.5463 110.3406 111.5737 111.3648 106.0779 110.3811 106.9258 116.8066 122.3721 120.8206 119.9608 119.9657 120.0734 111.1869 112.0842 111.7306 109.9695 103.7815 107.7223 111.1865 111.9335 110.596 109.5812 105.6534 107.6409 110.0255 109.4413 110.3361 109.3184 108.8558 108.839 119.9575 120.8452 119.1973 119.9618 121.983 118.055 120.004 119.3065 120.6894 120.0091 119.3241 120.6667 119.9941 119.9931 120.0128 109.5991 111.7972 112.4975 107.2607 106.4179 108.9973 109.4498 111.8783 112.5395 107.2025 106.3466 109.1395 111.1565 110.0731 111.1568 108.6848 106.9814 108.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 6 6 1 1 1 9 9 9 21 21 21 1 1 6 6 21 21 1 1 1 22 22 22 23 23 23 1 1 1 3 3 3 4 4 14 14 4 4 13 13 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 35 35 9 9 36 36 13 13 37 37 14 14 38 38 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 6 9 21 6 9 21 7 22 23 7 22 23 3 12 3 12 5 26 27 5 26 27 18 28 29 18 28 29 19 30 31 19 30 31 4 24 25 1 12 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 15 35 15 35 16 36 16 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 37 17 37 17 38 17 38 16 20 16 20 15 20 15 20 45 46 47 45 46 47 -174.6906 67.6472 -57.8343 10.1043 -107.5579 126.9607 93.855 -142.1574 -27.7503 -91.8744 32.1132 146.5203 -5.4732 174.2268 179.6498 -0.6502 -60.0013 -177.6593 62.9449 177.4942 59.8362 -59.5596 177.2632 -59.1949 61.8259 -59.9958 63.5461 -175.4331 -57.2645 65.6621 -174.3162 -179.9998 -57.0732 62.9485 8.8591 -109.381 133.6834 -2.4511 177.8439 -11.4363 105.2751 -133.9636 106.0079 -137.2807 -16.5195 -129.1331 -12.4218 108.3395 -125.0687 54.8963 123.886 -56.149 0.0435 -179.9915 178.7907 -60.2145 55.2719 58.8404 179.8353 -64.6783 -58.9958 61.9991 177.4855 53.6994 -66.4358 173.8275 -126.6124 113.2524 -6.4843 179.9718 -0.0077 0.0069 -179.9726 -179.962 0.1288 0.003 -179.9062 -166.9991 -48.2081 74.8233 68.2601 -172.9488 -49.9175 -46.739 72.0521 -164.9166 -166.1599 -47.4879 75.8237 69.5713 -171.7566 -48.4451 -46.1323 72.5398 -164.1486 -0.007 179.8949 179.9728 -0.1253 -0.0126 -179.8721 179.9001 0.0406 -0.0026 179.9908 -179.9031 0.0903 0.0124 -179.981 179.87 -0.1234 149.5846 -89.9414 30.5343 -30.422 90.0521 -149.4723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13447 LenP2D= 42005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00091 0.00169 0.00219 0.00245 0.00382 0.00580 0.00708 0.00728 0.00873 0.00977 0.01162 0.01550 0.01602 0.01673 0.01868 0.02058 0.02087 0.02149 0.02158 0.02163 0.02199 0.02237 0.02322 0.04205 0.04394 0.04511 0.04611 0.04919 0.05000 0.05034 0.05385 0.05534 0.05582 0.05588 0.05638 0.05679 0.05700 0.05715 0.05814 0.06345 0.06858 0.07189 0.07231 0.07479 0.09148 0.09423 0.09665 0.09691 0.10578 0.10997 0.12614 0.12866 0.13015 0.13082 0.13222 0.15170 0.15456 0.15637 0.15795 0.15924 0.15982 0.15996 0.15999 0.16008 0.16012 0.16018 0.16036 0.16076 0.16094 0.16222 0.16384 0.19103 0.19226 0.19633 0.20978 0.21171 0.22097 0.22268 0.22945 0.23005 0.23665 0.24093 0.24372 0.25045 0.25444 0.26155 0.27788 0.30433 0.30725 0.31159 0.31518 0.32589 0.33095 0.33421 0.33650 0.33910 0.33953 0.33984 0.34025 0.34066 0.34114 0.34120 0.34145 0.34178 0.34186 0.34212 0.34218 0.34266 0.34312 0.34350 0.34388 0.34435 0.34460 0.34633 0.34701 0.34884 0.35067 0.35148 0.35198 0.35286 0.35499 0.36573 0.37417 0.38950 0.39339 0.40247 0.41737 0.42787 0.43168 0.46094 0.46757 0.47656 0.48412 0.61185 RFO step: Lambda=-7.10149326D-09. 1 2 3 0.00125870 0.00000177 0.00000000 0.00000169 0.00000009 0.00000009 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 R48 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 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.81885 2.76869 2.66096 2.80020 2.81167 2.81074 2.83576 2.49637 2.99092 2.87512 2.10255 2.93870 2.08794 2.08898 2.08488 2.09190 2.08845 2.11336 2.84487 2.67302 2.68190 2.91174 2.11641 2.09146 2.91155 2.11595 2.08867 2.09037 2.09005 2.07839 2.67245 2.07493 2.66217 2.07246 2.67692 2.07276 2.68649 2.07401 2.87127 2.09031 2.08597 2.08788 2.09040 2.08567 2.08889 2.09029 2.09122 2.08562 2.12865 1.89875 2.20863 1.96564 1.98536 1.98061 1.85463 1.75186 1.98552 1.92007 1.99846 1.91610 1.88854 1.98995 1.89839 1.91129 1.90822 1.89153 1.86009 1.86977 1.92624 1.90443 1.95144 1.92996 1.88196 1.93970 1.90158 1.95799 1.89672 1.90589 1.85934 2.02243 2.11363 2.14664 2.10700 2.11073 2.06502 1.97527 1.94205 1.87945 1.91669 1.89186 1.85339 1.96731 1.94478 1.88144 1.91711 1.89269 1.85602 1.95081 1.94242 1.89283 1.87903 1.90033 1.89744 2.10979 2.08527 2.08812 2.10697 2.07727 2.09889 2.11213 2.08796 2.08309 2.11530 2.08760 2.08028 2.05711 2.11847 2.10760 1.92785 1.92168 1.95326 1.89935 1.87728 1.88277 1.92893 1.92181 1.95257 1.89953 1.87901 1.88030 1.94379 1.94193 1.94614 1.86809 1.88121 1.87916 -3.03654 1.10387 -1.01805 -0.20052 -2.34329 1.81798 1.22573 -2.92308 -0.89663 -1.55348 0.58089 2.60734 0.13181 -3.04235 2.95011 -0.22404 -1.50144 2.69229 0.63791 2.49679 0.40734 -1.64704 2.67699 -1.43810 0.58630 -1.31885 0.84924 2.87364 -1.30578 0.85894 2.88919 2.69986 -1.41860 0.61164 -0.14628 -2.27461 1.94362 0.01510 -3.09325 0.20843 2.32090 -1.86502 2.34210 -1.82861 0.26865 -1.81305 0.29942 2.39668 -2.37800 0.79563 1.90435 -1.20520 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0.00045 0.00033 0.00037 0.00037 0.00013 0.00017 0.00017 -0.00020 -0.00025 -0.00025 0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00026 -0.00028 -0.00028 0.00029 0.00031 0.00034 -0.00010 -0.00004 -0.00036 -0.00037 -0.00043 -0.00036 -0.00038 -0.00043 -0.00038 -0.00039 -0.00044 0.00051 0.00048 0.00051 0.00048 0.00052 0.00050 0.00022 0.00024 0.00015 0.00019 0.00021 0.00012 0.00019 0.00021 0.00012 -0.00029 -0.00029 -0.00028 -0.00036 -0.00036 -0.00034 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00061 -0.00058 -0.00060 -0.00058 -0.00055 -0.00057 -0.00056 -0.00053 -0.00055 0.00005 0.00007 0.00007 0.00005 0.00006 0.00007 0.00008 0.00010 0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00009 -0.00003 -0.00010 0.00005 0.00012 0.00003 0.00010 0.00074 0.00068 0.00073 0.00067 0.00060 0.00066 0.00004 -0.00001 -0.00004 -0.00009 -0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00010 0.00014 0.00005 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00007 -0.00001 0.00004 -0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00004 -0.00008 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 -0.00009 0.00007 0.00002 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2.81889 2.76868 2.66092 2.80011 2.81161 2.81068 2.83578 2.49638 2.99089 2.87511 2.10254 2.93872 2.08795 2.08899 2.08489 2.09190 2.08846 2.11336 2.84488 2.67300 2.68191 2.91175 2.11641 2.09147 2.91156 2.11595 2.08868 2.09036 2.09005 2.07839 2.67247 2.07493 2.66215 2.07246 2.67691 2.07275 2.68651 2.07401 2.87127 2.09032 2.08596 2.08789 2.09041 2.08567 2.08889 2.09028 2.09126 2.08560 2.12867 1.89878 2.20873 1.96578 1.98541 1.98065 1.85464 1.75186 1.98551 1.92007 1.99849 1.91611 1.88852 1.98990 1.89841 1.91129 1.90828 1.89149 1.86010 1.86980 1.92622 1.90445 1.95142 1.92998 1.88193 1.93978 1.90157 1.95804 1.89664 1.90588 1.85932 2.02243 2.11363 2.14664 2.10700 2.11074 2.06502 1.97522 1.94206 1.87950 1.91667 1.89189 1.85338 1.96732 1.94479 1.88146 1.91709 1.89270 1.85600 1.95080 1.94242 1.89284 1.87904 1.90034 1.89742 2.10979 2.08525 2.08814 2.10698 2.07731 2.09886 2.11213 2.08798 2.08306 2.11530 2.08757 2.08031 2.05710 2.11851 2.10757 1.92789 1.92172 1.95318 1.89936 1.87730 1.88273 1.92894 1.92182 1.95255 1.89954 1.87901 1.88030 1.94386 1.94190 1.94610 1.86800 1.88128 1.87918 -3.03680 1.10359 -1.01829 -0.20028 -2.34307 1.81823 1.22603 -2.92273 -0.89625 -1.55376 0.58067 2.60715 0.13166 -3.04252 2.95047 -0.22371 -1.50120 2.69259 0.63823 2.49679 0.40740 -1.64697 2.67652 -1.43863 0.58579 -1.31907 0.84896 2.87338 -1.30584 0.85887 2.88911 2.69950 -1.41897 0.61127 -0.14609 -2.27440 1.94386 0.01507 -3.09326 0.20817 2.32062 -1.86534 2.34184 -1.82890 0.26833 -1.81331 0.29913 2.39636 -2.37718 0.79636 1.90517 -1.20448 -0.23785 2.93568 3.06280 -1.12806 0.89353 0.93379 3.02611 -1.23548 -1.08720 1.00513 3.02672 1.04482 -1.05685 3.13994 -2.13174 2.04978 -0.03662 -3.09941 0.03858 0.01106 -3.13413 3.10451 -0.04720 -0.00589 3.12558 -3.11381 -1.01556 1.07825 0.98755 3.08580 -1.10358 -1.03019 1.06806 -3.12132 -3.13772 -1.03850 1.05190 0.96556 3.06478 -1.12801 -1.05599 1.04323 3.13362 -0.00765 3.13915 3.13755 0.00116 -0.00283 3.13815 -3.13417 0.00681 -0.00116 3.14091 3.13524 -0.00587 0.00635 -3.13572 -3.13464 0.00647 2.16032 -2.04026 0.05802 -0.98077 1.10183 -3.08308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006551 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603411e-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 R48 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 4 5 8 7 10 11 6 8 6 9 21 7 22 23 24 25 26 27 12 13 14 18 28 29 19 30 31 32 33 34 15 35 16 36 17 37 17 38 20 39 40 41 42 43 44 45 46 47 1.4917 1.4651 1.4081 1.4818 1.4879 1.4874 1.5006 1.321 1.5827 1.5214 1.1126 1.5551 1.1049 1.1054 1.1033 1.107 1.1052 1.1183 1.5054 1.4145 1.4192 1.5408 1.12 1.1068 1.5407 1.1197 1.1053 1.1062 1.106 1.0998 1.4142 1.098 1.4088 1.0967 1.4166 1.0969 1.4216 1.0975 1.5194 1.1061 1.1038 1.1049 1.1062 1.1037 1.1054 1.1061 1.1066 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 4 4 5 7 7 10 6 1 1 1 6 6 9 1 1 1 7 7 22 3 3 3 4 4 24 2 2 2 5 5 26 1 1 3 4 4 13 2 2 2 18 18 28 2 2 2 19 19 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 10 10 10 39 39 40 11 11 11 42 42 43 17 17 17 45 45 46 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 8 8 10 11 11 8 6 9 21 9 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 3 12 12 13 14 14 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 20 20 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.9627 108.7903 126.5454 112.6228 113.7525 113.4804 106.2626 100.3741 113.7621 110.012 114.5033 109.7845 108.2054 114.0158 108.7698 109.5089 109.3331 108.3767 106.5753 107.13 110.3656 109.1157 111.8091 110.5787 107.8282 111.1369 108.9523 112.1848 108.674 109.1994 106.5325 115.8766 121.1021 122.9933 120.7225 120.936 118.3169 113.1747 111.2711 107.6844 109.8185 108.3956 106.1916 112.7188 111.4277 107.7988 109.8421 108.4432 106.3423 111.773 111.2923 108.4513 107.6608 108.8808 108.7155 120.8821 119.477 119.6406 120.7207 119.0191 120.2577 121.0159 119.6311 119.3523 121.1977 119.6108 119.1915 117.8636 121.3796 120.7568 110.4577 110.1041 111.9134 108.8246 107.5601 107.8749 110.5194 110.1119 111.8739 108.8353 107.6592 107.7333 111.371 111.2644 111.5054 107.0339 107.7854 107.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 6 6 1 1 1 9 9 9 21 21 21 1 1 6 6 21 21 1 1 1 22 22 22 23 23 23 1 1 1 3 3 3 4 4 14 14 4 4 13 13 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 35 35 9 9 36 36 13 13 37 37 14 14 38 38 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 6 9 21 6 9 21 7 22 23 7 22 23 3 12 3 12 5 26 27 5 26 27 18 28 29 18 28 29 19 30 31 19 30 31 4 24 25 1 12 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 15 35 15 35 16 36 16 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 37 17 37 17 38 17 38 16 20 16 20 15 20 15 20 45 46 47 45 46 -173.9811 63.2474 -58.3297 -11.4888 -134.2603 104.1626 70.2293 -167.4804 -51.3731 -89.0079 33.2825 149.3897 7.5522 -174.3136 169.029 -12.8368 -86.0264 154.2568 36.5495 143.0556 23.3388 -94.3685 153.3803 -82.3968 33.5925 -75.5647 48.6581 164.6475 -74.8158 49.2139 165.5385 154.6903 -81.28 35.0446 -8.381 -130.3254 111.3612 0.8651 -177.2302 11.9421 132.9778 -106.8579 134.1927 -104.7717 15.3926 -103.8801 17.1556 137.3199 -136.2496 45.586 109.1115 -69.0529 -13.6738 168.1618 175.4569 -64.6607 51.1726 53.4762 173.3586 -70.8081 -62.3167 57.5657 173.399 59.8792 -60.5376 179.9197 -122.1224 117.4608 -2.0818 -177.5798 2.2109 0.6318 -179.5776 177.8717 -2.7032 -0.3359 179.0892 -178.3614 -58.1439 61.8265 56.627 176.8445 -63.1851 -58.9816 61.2359 -178.7937 -179.7778 -59.5024 60.269 55.3226 175.598 -64.6306 -60.5055 59.7699 179.5414 -0.4396 179.855 179.7701 0.0647 -0.1599 179.8092 -179.5779 0.3912 -0.0613 179.98 179.6449 -0.3138 0.3579 -179.6831 -179.6113 0.3477 123.5751 -117.0952 3.1286 -56.3825 62.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 0.000000 3.720360 0.000000 2.284118 5.808503 0.000000 1.449155 4.648693 2.455432 0.000000 1.440792 2.445374 3.663777 2.533638 0.000000 2.307120 5.845428 1.495870 1.547452 3.710102 0.000000 2.445131 1.457181 4.441529 3.378328 1.521547 4.452838 0.000000 1.371203 4.643426 1.310190 2.302899 2.526040 2.217009 3.363240 0.000000 2.421935 5.293903 3.391482 1.492197 3.117391 2.507395 4.280564 3.262171 0.000000 4.179760 1.464227 6.115063 5.367370 2.867042 6.453024 2.402505 4.832521 5.898203 0.000000 4.847209 1.464248 6.770509 5.672893 3.752507 6.772214 2.402663 5.687554 6.479178 2.402538 0.000000 2.514301 4.753634 2.443310 3.735998 3.059875 3.668584 3.729159 1.497541 4.559074 4.520414 5.759386 0.000000 3.533568 5.663360 4.701994 2.499775 3.889807 3.609804 4.849749 4.564331 1.394310 6.442292 6.756768 5.854751 0.000000 2.953886 5.993771 3.460017 2.499909 3.653469 3.024078 5.053579 3.376244 1.394394 6.294073 7.308262 4.430498 2.415982 0.000000 4.687776 6.635958 5.761585 3.781620 4.917486 4.758257 5.995563 5.638518 2.415091 7.284066 7.796050 6.828520 1.394994 2.789657 0.000000 4.267693 6.919824 4.801919 3.781577 4.732534 4.330698 6.161364 4.728405 2.415051 7.153066 8.278324 5.654972 2.789694 1.394803 2.415807 0.000000 4.983880 7.207051 5.802651 4.280964 5.274011 5.050077 6.570260 5.705731 2.788767 7.608528 8.498073 6.743818 2.416131 2.415943 1.394857 1.394760 0.000000 5.621129 2.461747 7.612749 6.730936 4.239855 7.905655 3.756519 6.324971 7.111050 1.519294 2.880753 5.959189 7.484640 7.482130 8.179296 8.176746 8.504184 0.000000 5.100565 2.461817 6.955395 5.571177 4.243381 6.667586 2.857402 6.064979 6.430061 3.759987 1.519364 6.456063 6.501051 7.483970 7.606958 8.462109 8.516931 4.277526 0.000000 6.431691 8.432863 7.204612 5.772082 6.623810 6.493032 7.926915 7.117259 4.279884 8.753652 9.734919 8.066394 3.781637 3.781587 2.499704 2.499869 1.491117 9.504651 9.777476 0.000000 2.111806 4.476816 3.255428 1.096019 2.842053 2.183983 3.236924 3.100763 2.157670 5.456576 5.295203 4.477970 2.606963 3.421378 3.999482 4.572080 4.801042 6.759620 4.922980 6.266308 0.000000 2.038731 2.740741 3.918271 3.316731 1.090900 4.297104 2.196270 2.657585 3.708722 2.563029 4.120026 2.686666 4.594422 3.864354 5.445142 4.844812 5.552628 3.907268 4.919991 6.807842 3.828376 0.000000 2.093460 2.683721 4.335056 2.664024 1.097282 4.088331 2.150865 3.344978 2.775393 3.231287 4.031487 4.022991 3.221241 3.399646 4.112157 4.253126 4.557044 4.353983 4.377786 5.842508 2.872460 1.745501 0.000000 2.941434 6.102382 2.104111 2.179520 4.260816 1.096860 4.665501 2.863307 3.339678 6.855745 6.823695 4.229645 4.214804 4.060561 5.451852 5.333434 5.921424 8.316268 6.538543 7.364001 2.309956 4.966148 4.697297 0.000000 3.180962 6.782603 2.137864 2.230017 4.544861 1.095430 5.436312 3.048731 2.583425 7.358662 7.770722 4.427749 3.584711 2.838221 4.518056 3.952014 4.668735 8.780225 7.637518 6.021984 2.886804 5.065072 4.763849 1.768484 0.000000 2.648303 2.120503 4.549017 3.116105 2.106570 4.231074 1.095222 3.704188 4.102040 3.368938 2.675746 4.396324 4.471909 5.124595 5.711273 6.235311 6.485336 4.575611 2.495798 7.869802 2.632913 3.052244 2.438541 4.264836 5.199145 0.000000 2.678084 2.120134 4.219063 3.758712 2.164391 4.496749 1.098069 3.166626 4.876533 2.698531 2.671694 3.274558 5.627030 5.556078 6.830383 6.771825 7.331540 4.116443 3.224935 8.726972 3.690377 2.577389 3.066440 4.594203 5.553347 1.762247 0.000000 4.342090 2.134382 5.980628 5.653762 3.258724 6.525553 2.680984 4.710387 6.366877 1.097127 2.712497 4.134635 7.076096 6.705476 8.003046 7.677072 8.275401 2.156495 4.117491 9.476783 5.793968 2.856060 3.904156 6.865537 7.483416 3.704326 2.510774 0.000000 3.835785 2.126259 5.759837 5.044545 2.528232 6.139938 2.694106 4.462953 5.364832 1.092174 3.367153 4.137542 5.971641 5.565405 6.688905 6.328652 6.851102 2.071634 4.580592 7.939178 5.321564 1.915970 2.790258 6.703358 6.947320 3.691782 3.105403 1.768059 0.000000 5.080000 2.132764 6.752431 6.030693 4.139086 6.935631 2.730357 5.686261 6.997045 2.659345 1.097382 5.564945 7.437870 7.765685 8.547269 8.833746 9.187643 3.234897 2.151812 10.476341 5.711681 4.394757 4.657663 6.917833 7.987175 3.119517 2.536813 2.503829 3.692675 0.000000 5.769530 2.114403 7.772310 6.593595 4.552731 7.770331 3.358065 6.644464 7.263579 2.684893 1.094879 6.639829 7.436595 8.052335 8.363361 8.915040 9.057255 2.534035 2.098790 10.201503 6.223096 4.802010 4.679795 7.866871 8.740300 3.655417 3.700311 3.119531 3.665799 1.769531 0.000000 2.789014 4.110884 3.188377 4.133344 2.963977 4.255940 3.199947 2.134957 5.107958 3.839251 4.951436 1.092921 6.293562 5.190733 7.348196 6.428756 7.406490 5.274334 5.741958 8.753320 4.663152 2.616595 4.032160 4.637496 5.157184 3.968822 2.530262 3.283478 3.683741 4.626918 5.827122 0.000000 2.861223 4.863950 3.107959 4.104951 3.127274 4.236267 4.060061 2.127871 4.601236 4.393733 6.025992 1.093301 5.874983 4.221830 6.672468 5.275350 6.417081 5.716985 6.864336 7.632912 4.949299 2.432856 3.933822 4.975009 4.856149 4.846605 3.810421 4.116095 3.782653 5.931902 6.790995 1.783359 0.000000 3.402234 5.769093 2.553708 4.433648 4.124013 3.994694 4.712869 2.139345 5.282434 5.508568 6.677617 1.093572 6.632009 5.048511 7.593524 6.258170 7.433181 6.923990 7.342582 8.732640 5.194011 3.775547 5.079237 4.463793 4.646129 5.311473 4.129448 5.003409 5.161517 6.371393 7.578648 1.778459 1.778581 0.000000 3.816909 5.497744 5.107777 2.720597 4.074558 3.888214 4.713386 4.958338 2.163050 6.485562 6.408614 6.288763 1.086707 3.406167 2.146149 3.876323 3.395429 7.490493 5.928537 4.644612 2.363357 4.949581 3.411813 4.235084 4.009139 4.117519 5.521733 7.139629 6.185379 7.129914 7.085373 6.582265 6.440352 7.089478 0.000000 2.823074 6.106834 2.845497 2.740100 3.679831 2.878929 5.099559 2.802429 2.174066 6.233718 7.427754 3.675546 3.412468 1.085634 3.874838 2.132706 3.386204 7.497394 7.743927 4.631727 3.806716 3.684159 3.721318 3.975597 2.754122 5.323415 5.411351 6.484073 5.478331 7.746741 8.215013 4.568095 3.428379 4.165854 4.322795 0.000000 5.593427 7.163470 6.753656 4.645900 5.705656 5.660361 6.642111 6.624873 3.395379 7.901626 8.230040 7.829680 2.147419 3.876422 1.086823 3.405326 2.162004 8.677625 7.915226 2.718478 4.668167 6.289107 4.812493 6.244345 5.420737 6.260680 7.543576 8.695626 7.367028 9.060574 8.719076 8.286871 7.688049 8.622668 2.457089 4.961657 0.000000 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10.381607 9.646191 0.000000 5.512516 2.779877 7.508103 6.666907 4.106742 7.868846 3.958826 6.205588 6.974389 2.182173 3.603105 5.780234 7.615167 7.072366 8.292330 7.788805 8.390277 1.103846 4.413698 9.413770 6.756548 3.547897 4.117471 8.617292 8.464921 4.785295 4.481704 3.107331 2.506079 4.498316 3.288178 5.182997 5.413362 6.766561 7.826518 6.846299 8.959405 8.115238 1.797222 0.000000 6.404703 2.835957 8.372916 7.403401 4.998202 8.664408 4.274125 7.127063 7.816976 2.205799 2.943431 6.775878 8.249779 8.182376 8.992160 8.922049 9.325274 1.104858 3.972409 10.362911 7.227128 4.696077 5.091684 9.245753 9.401091 4.913483 4.666157 2.574634 3.099564 3.673970 2.161683 5.983615 6.648225 7.724844 8.237001 8.103815 9.510528 9.394143 1.783737 1.785461 0.000000 6.245597 3.473177 8.268311 6.310907 5.198558 7.800799 4.134599 7.430551 6.344220 4.631786 2.189140 7.969134 5.974120 7.201351 6.542805 7.672085 7.389779 5.021461 1.106195 8.306650 5.671805 5.825044 4.896876 8.035604 8.516755 3.617662 4.861923 4.843387 5.528936 2.504062 2.508587 7.427238 8.191301 8.964777 5.557931 7.717871 6.592464 8.492765 6.041381 5.233920 4.491830 0.000000 5.444841 2.781472 7.678603 5.724946 4.221287 7.283614 3.598462 6.707351 5.570456 3.980882 2.182065 7.168714 5.427103 6.130561 5.879547 6.526613 6.428457 4.142939 1.103689 7.316645 5.387336 4.705272 3.681755 7.752260 7.869014 3.375767 4.578055 4.590698 4.737418 3.106681 2.496344 6.745504 7.171700 8.237839 5.345633 6.552756 6.132154 7.207158 5.241462 4.006265 3.807909 1.797255 0.000000 4.629480 2.815029 6.653882 4.567689 3.747457 6.086182 2.912811 5.889978 4.564130 4.267009 2.205621 6.620618 4.263398 5.475556 4.972103 6.036137 5.835799 5.000820 1.105391 6.914764 3.984318 4.566379 3.392982 6.370306 6.755474 2.188002 3.789923 4.680874 4.880281 2.583968 3.098867 6.251317 6.864104 7.615024 3.913391 6.020093 5.183978 6.913511 6.063598 5.042344 4.853834 1.785337 1.784157 0.000000 6.958376 8.316565 8.310641 6.403582 6.962139 7.290605 7.896144 8.060967 4.901745 9.490160 8.734060 9.101275 4.524389 4.201772 3.313255 2.860067 2.181060 9.833815 7.698171 1.106133 6.891885 7.512527 5.985338 7.912403 6.812200 7.546007 8.841176 10.422923 9.434281 9.421455 9.432818 9.603614 8.793518 9.911389 5.432258 4.952958 3.566978 2.774849 10.777803 9.082568 10.100734 8.325228 7.168217 7.040478 0.000000 7.189197 9.208308 8.084095 6.384143 7.541797 6.935963 8.527761 8.119809 4.896981 10.398544 9.683774 9.301695 4.496331 4.227198 3.275542 2.901840 2.180100 10.943508 8.714843 1.106627 6.916234 8.166271 6.717794 7.433592 6.271447 8.109554 9.343135 11.266741 10.239439 10.231649 10.504233 9.933582 9.099995 9.970536 5.392401 4.996203 3.507715 2.855772 11.867538 10.262111 11.291930 9.350950 8.357740 7.901554 1.779132 0.000000 7.281122 8.677445 8.486129 6.402201 7.418908 7.245554 8.129046 8.408965 4.906764 9.995847 8.891349 9.633477 4.079934 4.645739 2.668559 3.475600 2.180860 10.513320 7.729845 1.103663 6.675074 8.169920 6.518529 7.636102 6.814304 7.554265 9.022083 10.810997 10.025053 9.416910 9.684348 10.095264 9.521571 10.411241 4.760238 5.613290 2.412769 3.826058 11.520159 9.902387 10.697819 8.206066 7.393845 6.927149 1.785327 1.784390 0.000000 0.3824396 0.1995336 0.1509044 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= 250 250 250 250 250 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13428 LenP2D= 41733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -826.651692328621 -826.767542629571 -0.115850300950 -826.974660106515 -0.207117476944 -825.954520164461 1.020139942055 -826.932955839485 -0.978435675024 -827.074303133162 -0.141347293677 -827.075263921707 -0.000960788544 -827.075427928944 -0.000164007237 -827.075451090438 -0.000023161494 -827.075462227610 -0.000011137172 -827.075462446189 -0.000000218578 -827.075462789062 -0.000000342873 -827.075463109929 -0.000000320867 -827.075463181138 -0.000000071209 -827.075463184801 -0.000000003663 -827.075463185127 -0.000000000326 -827.075463185161 -0.000000000034 -827.075463185 17 8.242273126866e+02 -5.090708656955e+03 1.854796850950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73019694e-01 1.14004586e+00 -1.15187949e-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 47 7 7 7 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 1 1 1 1 0.008876973 0.007556437 -0.000229796 -0.000122353 0.003682516 -0.000175723 -0.008681954 -0.006050879 0.005714900 -0.009613254 -0.005839406 0.008415324 -0.007086219 -0.004997464 -0.006227991 -0.001617142 -0.017615655 0.009636090 -0.009168782 0.005063484 -0.001381675 0.008415406 -0.023160067 -0.017728079 0.008437207 0.003820200 0.011361183 -0.000234865 0.019231155 -0.009055958 -0.002042671 0.014636026 0.012701724 -0.000499966 0.003443677 0.002434795 -0.001236428 0.005127008 0.005349546 -0.006007460 -0.003058734 -0.011877601 0.001902621 0.003670618 0.008153141 0.002997923 -0.008399998 -0.004391126 -0.009048155 0.011512983 -0.004291941 0.010947631 0.002564217 -0.008939499 0.006286162 -0.002305972 0.011734919 -0.003823921 0.007124971 -0.004545354 0.000432903 0.005950195 0.005386586 0.005658909 0.000834371 -0.007279621 -0.002885026 0.004585162 0.001834587 0.000096340 -0.004288108 0.007005463 -0.004857810 0.002385190 -0.000029889 0.001936471 0.002588691 0.005438271 0.004947434 -0.014491280 -0.002110512 0.006290839 -0.013814098 -0.002586250 -0.009099876 -0.004001342 0.001346121 0.008504737 -0.012091732 -0.003103282 0.001781714 0.003397782 -0.007102515 0.008970651 0.001666519 -0.002033620 0.001559884 0.003543902 -0.009173903 -0.002507033 -0.002963698 0.001179695 0.004895250 -0.000470241 0.005699907 0.004750980 -0.006922417 -0.000748192 -0.002963286 0.006249884 0.001680685 -0.003868299 0.000389736 -0.005447232 0.000706497 0.000032436 -0.006934227 -0.003107124 0.003477050 0.003688065 0.006066329 0.001873489 0.002283500 0.005578309 0.001425621 0.003856087 -0.004631867 0.003657113 -0.001263721 -0.003441095 -0.004344730 0.003618935 -0.003012737 -0.000745853 -0.005713920 -0.008785974 0.000483079 0.000899605 -0.001697871 0.005588161 0.002952496 0.023160067 0.006673271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.099761740893 -827.099781411641 -0.000019670748 -827.099781384590 0.000000027051 -827.099781458109 -0.000000073519 -827.099781470636 -0.000000012527 -827.099781474214 -0.000000003578 -827.099781474336 -0.000000000122 -827.099781474337 -0.000000000001 -827.099781474 8 8.227548514973e+02 -5.032758758521e+03 1.826770466298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -14.008649 -13.986415 -13.956446 -9.952196 -9.937422 -9.924734 -9.920941 -9.918562 -9.918502 -9.913858 -9.908968 -9.908270 -9.903162 -9.901793 -9.901005 -9.900201 -9.894556 -9.891706 -9.883396 -9.881703 -0.891759 -0.835108 -0.785803 -0.775543 -0.718843 -0.686722 -0.683467 -0.680012 -0.671043 -0.642762 -0.629348 -0.603242 -0.574180 -0.560254 -0.550674 -0.545050 -0.514492 -0.506078 -0.478809 -0.450193 -0.447295 -0.432121 -0.423285 -0.415909 -0.404337 -0.400051 -0.397267 -0.386505 -0.381173 -0.376402 -0.371284 -0.368804 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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 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 45 H 1S 2S 46 H 1S 2S 47 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15919 0.83110 0.81509 0.72672 1.05441 0.96183 1.06185 0.28133 0.08329 0.24399 1.15938 0.83094 0.82641 0.75869 0.98679 1.02667 0.99966 0.15302 0.19384 0.16156 1.15988 0.83024 0.88844 0.77364 0.89921 1.08169 0.90258 0.11828 0.31250 0.14604 1.17436 0.81396 0.72876 0.63631 0.84756 0.90094 0.84576 0.08386 0.06249 0.12951 1.17432 0.81417 0.73351 0.64621 0.85539 0.86829 0.91368 0.10345 0.14123 0.14147 1.17437 0.81411 0.73487 0.67838 0.90844 0.81162 0.90639 0.17969 0.12501 0.20479 1.17435 0.81419 0.73348 0.62774 0.85266 0.86977 0.90386 0.08200 0.14299 0.16328 1.17451 0.81417 0.78554 0.24436 0.85781 0.81804 0.84897 0.05957 0.08359 0.07711 1.17439 0.81395 0.75554 0.40065 0.83283 0.84827 0.90716 0.00964 0.00204 -0.26271 1.17436 0.81424 0.73446 0.61688 0.86616 0.88621 0.86701 0.11326 0.14406 0.10699 1.17436 0.81426 0.73445 0.61466 0.89304 0.87393 0.85390 0.14353 0.11450 0.11175 1.17417 0.81431 0.72473 0.70990 0.90207 0.94443 0.89597 0.17829 0.25615 0.17539 1.17439 0.81402 0.75046 0.55881 0.84818 0.85256 0.91287 0.21402 0.15748 0.18193 1.17438 0.81398 0.75025 0.55829 0.83674 0.86047 0.91815 0.13012 0.17768 0.16275 1.17440 0.81405 0.75123 0.55097 0.84112 0.85919 0.90915 0.16693 0.20819 0.13750 1.17439 0.81403 0.74993 0.56104 0.84567 0.85309 0.91324 0.18613 0.11236 0.15104 1.17443 0.81406 0.75800 0.39526 0.82760 0.83921 0.90095 0.04206 -0.00200 -0.18483 1.17426 0.81434 0.72706 0.67670 0.91748 0.89314 0.89387 0.21426 0.17322 0.18942 1.17426 0.81434 0.72738 0.67841 0.89408 0.89191 0.91776 0.17229 0.18292 0.21624 1.17420 0.81432 0.72339 0.73049 0.90049 0.89655 0.93304 0.19162 0.19034 0.25320 0.51879 0.25753 0.51647 0.27150 0.51139 0.24351 0.51548 0.26002 0.51302 0.25270 0.51814 0.27590 0.51248 0.28569 0.51256 0.29535 0.51839 0.27960 0.51304 0.29751 0.51796 0.27815 0.50785 0.27027 0.50644 0.26384 0.50573 0.22805 0.51632 0.25702 0.51394 0.23864 0.51685 0.25515 0.51612 0.25647 0.50943 0.28365 0.50894 0.26358 0.51236 0.27866 0.50946 0.28524 0.50905 0.26183 0.51240 0.27633 0.50813 0.26272 0.50760 0.26076 0.51131 0.26556 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 47 N N N 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 H H H H -0.218798 -0.096968 -0.112503 -0.223514 -0.391722 -0.537664 -0.364309 0.236335 0.518234 -0.323630 -0.328382 -0.775399 -0.464699 -0.382826 -0.412716 -0.360900 0.435258 -0.673742 -0.669606 -0.807614 0.223682 0.212036 0.245098 0.224503 0.234283 0.205964 0.201825 0.192091 0.202012 0.189452 0.203892 0.221880 0.229715 0.266219 0.226656 0.247426 0.228001 0.227413 0.206923 0.227473 0.208986 0.205303 0.229126 0.211276 0.229151 0.231640 0.223138 0.00000 6.21683820e-01 1.24053486e+00 9.26726765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5802 3.1531 0.2356 3.5348 -111.4451 -138.2782 -115.3296 -8.5705 -0.3900 2.6667 10.2392 -16.5939 6.3547 -8.5705 -0.3900 2.6667 -47.6815 91.8411 9.8579 -13.6819 28.0126 -9.2921 -21.6586 -3.6220 7.9168 9.4444 -6111.3385 -3362.4330 -1086.0961 11.6175 441.2109 -7.3394 -255.2636 402.3847 -242.5204 -1468.3361 -1217.9802 -643.5353 -58.8485 104.9877 3.5130 0 -827.0997815 8.644E-9 7.053E-6 7.6126027,-12.3371429,4.7245403,-6.3719604,-0.2899891,1.9826602 C01 [X(C17H27N3)] 0.6216838 1.2405349 0.0926727 @ 0.000008469 -0.000007528 -0.000004599 0.000010393 -0.000014573 0.000017084 -0.000000137 -0.000005019 0.000000108 -0.000008233 0.000000143 0.000003726 -0.000004663 -0.000005248 -0.000000847 -0.000001423 0.000006264 -0.000006185 0.000011082 0.000015672 -0.000006819 0.000002307 0.000007449 -0.000000217 0.000005442 0.000004411 0.000013306 -0.000008749 0.000007809 0.000010271 -0.000006797 -0.000005689 -0.000009569 0.000003866 -0.000000986 0.000001746 0.000012631 -0.000016044 -0.000008370 -0.000017792 0.000007699 -0.000010768 -0.000016165 0.000006929 -0.000014778 0.000007289 -0.000018121 -0.000012946 0.000010861 0.000014225 0.000034781 0.000002156 -0.000002522 0.000000766 -0.000001866 0.000001814 0.000003100 -0.000008167 0.000002067 0.000003960 -0.000005042 -0.000000052 0.000000783 -0.000000858 0.000000292 -0.000000527 0.000001305 0.000001641 0.000002066 -0.000002044 0.000000014 -0.000000368 -0.000001565 -0.000000005 -0.000000675 -0.000004586 0.000001724 0.000003255 -0.000000459 -0.000001799 0.000004985 0.000002749 -0.000002414 0.000001648 0.000001861 -0.000000147 0.000003295 -0.000003499 0.000000385 0.000005018 0.000003108 -0.000001057 0.000006024 0.000000666 0.000000236 0.000001485 0.000002026 -0.000000313 -0.000000394 0.000000832 -0.000000645 0.000001103 -0.000002276 0.000001241 -0.000002712 0.000001675 0.000000930 -0.000004791 0.000000040 0.000001022 -0.000008628 0.000004616 0.000001656 -0.000009178 0.000005348 -0.000000422 0.000005556 0.000003722 0.000000037 0.000002333 -0.000001768 0.000001281 0.000007704 -0.000001547 0.000001000 0.000003447 -0.000000827 -0.000001339 0.000000781 -0.000002698 -0.000001648 0.000002026 -0.000003982 0.000002962 -0.000012964 -0.000001541 0.000000735 -0.000014520 0.000004238 -0.000004067 -0.000010502 246.20199999999988 Gaussian 09 GINC-KIMIK2024 CBGUSER 000060533 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27133.inp" -scrdir="/scratch/" chk=000060533-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 000060533 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 14 14 14 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 1 1 1 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 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 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 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| 0.000191 0.000058 0.124933 0.024257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.1336559335 254 588 254 75 75 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 47 47 47 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 0 246.20199999999988 0.000000 3.821262 0.000000 2.313344 5.852690 0.000000 1.491673 4.645245 2.481129 0.000000 1.465127 2.505180 3.702430 2.585639 0.000000 2.362286 5.948349 1.500620 1.582728 3.785757 0.000000 2.533673 1.481799 4.469523 3.277474 1.555096 4.512290 0.000000 1.408117 4.719938 1.321021 2.358180 2.566387 2.259919 3.444554 0.000000 2.523656 5.185142 3.714013 1.521447 3.197186 2.610991 4.064671 3.584957 0.000000 4.499271 1.487872 6.275504 5.602106 3.248328 6.697504 2.470960 5.050982 6.309313 0.000000 4.950111 1.487381 6.936230 5.459876 3.753929 6.837164 2.486667 5.928567 5.888839 2.487883 0.000000 2.537562 4.820057 2.485424 3.793084 3.072616 3.723191 3.843642 1.505442 4.935286 4.693479 6.170702 0.000000 3.719622 5.643053 4.901175 2.552356 4.144482 3.621111 4.651017 4.846619 1.414498 6.950588 6.012722 6.215876 0.000000 3.025548 5.794088 4.123116 2.559096 3.612832 3.279598 4.836448 3.926493 1.419200 6.780391 6.669238 5.088519 2.432982 0.000000 4.898365 6.590887 6.101567 3.855954 5.188321 4.815233 5.789226 6.042336 2.460539 7.929514 6.884146 7.364077 1.414200 2.813822 0.000000 4.388096 6.712330 5.492324 3.854969 4.766613 4.560718 5.931263 5.327357 2.457936 7.772525 7.456157 6.435342 2.810052 1.408760 2.431069 0.000000 5.194244 7.095650 6.374217 4.391062 5.473673 5.224993 6.371421 6.267684 2.870162 8.323888 7.576632 7.483059 2.463967 2.465855 1.416566 1.421630 0.000000 5.682365 2.528305 7.567812 6.822126 4.313565 7.985249 3.799954 6.287283 7.316040 1.540829 3.181725 5.811482 7.921007 7.596392 8.724329 8.422489 8.975149 0.000000 5.238253 2.521159 7.340268 5.423319 4.128208 6.936546 3.166706 6.442086 5.481158 3.813866 1.540726 6.959088 5.292243 6.268240 5.939747 6.815854 6.687668 4.301762 0.000000 6.674697 8.336209 7.840091 5.910328 6.862110 6.692422 7.748987 7.740529 4.389545 9.571176 8.728833 8.909204 3.862463 3.857344 2.560612 2.557128 1.519409 10.078704 7.698232 0.000000 2.144514 4.394114 3.104719 1.112620 2.878448 2.221502 3.006501 2.993700 2.147198 5.460062 4.956534 4.337109 2.610562 3.445334 4.020921 4.601139 4.858032 6.768076 4.898073 6.351718 0.000000 2.099795 2.703714 4.020391 3.477699 1.104891 4.435756 2.185582 2.732472 4.081617 2.944645 4.146222 2.683615 5.137740 4.210114 6.095093 5.329054 6.200270 3.834619 4.739591 7.525974 3.894015 0.000000 2.109586 2.758090 4.407948 2.815312 1.105442 4.203698 2.173533 3.396786 2.859516 3.735841 3.820802 4.018468 3.653876 3.109536 4.479106 4.039188 4.664866 4.528018 3.812233 5.969478 3.159312 1.771906 0.000000 3.219385 6.468266 2.149743 2.240470 4.559223 1.103273 4.994689 3.075465 3.251516 7.258415 7.192949 4.471726 3.923191 4.138517 5.152782 5.315778 5.768055 8.631601 7.275044 7.206981 2.389374 5.290732 5.010349 0.000000 3.021337 6.734567 2.136648 2.227581 4.417949 1.106985 5.359164 2.941962 2.645535 7.505932 7.659111 4.320413 3.668408 2.924357 4.621357 4.054605 4.804209 8.698601 7.633982 6.182375 3.046392 4.999594 4.649036 1.786187 0.000000 2.822071 2.116800 4.674109 3.029982 2.177211 4.381618 1.105159 3.884000 3.694465 3.374571 2.507107 4.599704 3.980961 4.706329 5.144403 5.716463 5.929572 4.630475 2.754717 7.298545 2.457315 3.086428 2.472780 4.700298 5.232949 0.000000 2.735006 2.167459 4.164342 3.539087 2.193821 4.458246 1.118340 3.205843 4.644651 2.608851 3.066987 3.425528 5.316036 5.473603 6.568647 6.689209 7.193667 4.121448 4.013424 8.627120 3.201955 2.591602 3.094568 4.821389 5.425404 1.781982 0.000000 5.085388 2.162663 6.622095 6.109243 4.005051 7.102514 2.941839 5.486279 6.976394 1.119958 2.693235 5.079700 7.563394 7.589922 8.631132 8.646182 9.147594 2.190571 4.202995 10.437307 5.819532 3.798765 4.621371 7.530294 8.007233 3.718081 2.718630 0.000000 3.956600 2.106922 5.553996 5.239795 2.859111 6.163187 2.512263 4.287974 6.048107 1.106754 3.404079 3.721748 6.889679 6.401205 7.913455 7.484108 8.201599 2.162261 4.615589 9.497464 5.272210 2.275672 3.539218 6.802904 6.934379 3.585340 2.465256 1.780588 0.000000 5.171203 2.164003 6.909634 5.561385 4.191626 6.818981 2.701015 6.019434 6.181335 2.951927 1.119711 6.298571 6.254624 7.130697 7.249527 8.009551 8.087129 3.897017 2.190602 9.303870 4.886067 4.668691 4.451937 7.016654 7.736632 2.544992 2.933220 2.752058 3.799999 0.000000 5.864611 2.106888 7.861931 6.492641 4.572569 7.858148 3.402598 6.783155 6.891605 2.542687 1.105277 6.845134 7.032303 7.572636 7.825767 8.306368 8.445033 2.735832 2.161705 9.523478 6.039829 4.762934 4.614359 8.249175 8.670250 3.585935 3.891598 2.653840 3.617777 1.780967 0.000000 2.872641 4.175829 3.230649 4.179352 2.995182 4.353191 3.351447 2.173794 5.393591 3.851683 5.487120 1.106175 6.555577 5.715476 7.757942 7.055965 7.999871 5.040765 6.462870 9.440545 4.483175 2.550454 4.049706 4.977162 5.111006 4.220804 2.748429 4.097338 2.890656 5.546489 6.083592 0.000000 2.869446 4.951743 3.200105 4.232931 3.149477 4.306005 4.189023 2.167679 5.107811 4.748117 6.396317 1.106006 6.445194 4.977072 7.450801 6.219079 7.378018 5.623477 7.130543 8.721144 4.924276 2.472354 3.913434 5.201965 4.706588 5.031805 4.003232 5.316274 3.716413 6.702447 6.983438 1.785834 0.000000 3.423321 5.838452 2.573998 4.474512 4.140705 4.026655 4.830508 2.126986 5.675944 5.624025 7.150441 1.099834 6.968387 5.810217 8.133213 7.161036 8.241626 6.745837 7.980661 9.666446 5.013911 3.780737 5.081102 4.651693 4.559150 5.529521 4.274626 5.887353 4.632003 7.185299 7.819084 1.794617 1.792626 0.000000 4.008092 5.567234 5.099586 2.755003 4.397904 3.804066 4.545859 5.094427 2.175992 6.921871 5.731440 6.476341 1.098008 3.430658 2.177494 3.908028 3.452903 7.991025 5.006736 4.736936 2.353066 5.473085 4.062529 3.837996 4.080713 3.686024 5.115156 7.394995 6.962459 5.800127 6.790047 6.685984 6.858918 7.204617 0.000000 2.763784 5.824204 3.663813 2.755671 3.447843 3.197732 4.865291 3.387972 2.174149 6.600632 6.893977 4.372184 3.425524 1.096697 3.910486 2.178153 3.458019 7.395018 6.711333 4.734317 3.804904 3.792673 3.139043 4.216662 2.808678 4.969994 5.390040 7.429933 6.060937 7.373687 7.745140 5.117753 4.128922 5.041412 4.335286 0.000000 5.831799 7.174565 7.024499 4.727523 6.045467 5.680908 6.454173 6.996887 3.448691 8.581398 7.259458 8.336039 2.176445 3.910646 1.096860 3.428412 2.175549 9.352466 6.157089 2.766506 4.697157 6.996173 5.324832 5.869733 5.532754 5.687057 7.243340 9.232073 8.674337 7.574725 8.180826 8.666434 8.469238 9.109643 2.499531 5.007297 0.000000 5.058968 7.375427 6.065605 4.729611 5.393727 5.296760 6.683510 5.873741 3.447971 8.324149 8.208186 6.832213 3.907537 2.171881 3.427118 1.097518 2.178888 8.847441 7.607520 2.755955 5.570143 5.776627 4.657424 6.127322 4.676685 6.592979 7.441214 9.260366 7.968709 8.838342 8.988817 7.524247 6.460299 7.518004 5.005517 2.503683 4.337910 0.000000 6.334703 3.477650 8.028383 7.578080 5.059587 8.614767 4.608291 6.741241 8.172590 2.188408 4.153080 6.033455 8.871874 8.401012 9.713102 9.276918 9.919885 1.106145 5.367682 11.038573 7.566670 4.420302 5.395286 9.269293 9.337366 5.519898 4.729077 2.511144 2.497733 4.722160 3.642517 5.203946 5.807471 6.861747 8.953694 8.090786 10.381608 9.646191 0.000000 5.512516 2.779878 7.508103 6.666906 4.106743 7.868847 3.958826 6.205588 6.974389 2.182173 3.603105 5.780234 7.615167 7.072366 8.292330 7.788805 8.390277 1.103846 4.413697 9.413770 6.756548 3.547898 4.117471 8.617292 8.464922 4.785295 4.481704 3.107331 2.506079 4.498316 3.288178 5.182998 5.413362 6.766561 7.826518 6.846299 8.959405 8.115238 1.797222 0.000000 6.404703 2.835958 8.372916 7.403400 4.998202 8.664408 4.274125 7.127063 7.816977 2.205799 2.943431 6.775879 8.249779 8.182375 8.992160 8.922049 9.325274 1.104858 3.972409 10.362912 7.227128 4.696077 5.091684 9.245753 9.401092 4.913483 4.666156 2.574635 3.099564 3.673970 2.161683 5.983615 6.648225 7.724844 8.237001 8.103815 9.510529 9.394143 1.783737 1.785460 0.000000 6.245597 3.473177 8.268311 6.310907 5.198558 7.800799 4.134598 7.430551 6.344220 4.631786 2.189140 7.969135 5.974120 7.201351 6.542805 7.672086 7.389780 5.021462 1.106195 8.306649 5.671804 5.825044 4.896876 8.035603 8.516756 3.617662 4.861923 4.843387 5.528935 2.504063 2.508588 7.427238 8.191301 8.964777 5.557931 7.717871 6.592464 8.492765 6.041382 5.233920 4.491830 0.000000 5.444842 2.781472 7.678603 5.724946 4.221287 7.283614 3.598462 6.707351 5.570456 3.980883 2.182065 7.168714 5.427103 6.130560 5.879547 6.526613 6.428457 4.142940 1.103689 7.316645 5.387335 4.705273 3.681755 7.752259 7.869014 3.375767 4.578055 4.590698 4.737418 3.106681 2.496344 6.745505 7.171700 8.237840 5.345632 6.552756 6.132154 7.207157 5.241463 4.006266 3.807910 1.797255 0.000000 4.629480 2.815029 6.653882 4.567689 3.747457 6.086183 2.912810 5.889979 4.564130 4.267010 2.205621 6.620618 4.263398 5.475556 4.972103 6.036137 5.835799 5.000821 1.105391 6.914764 3.984318 4.566379 3.392982 6.370306 6.755475 2.188002 3.789924 4.680874 4.880280 2.583968 3.098867 6.251317 6.864104 7.615025 3.913392 6.020093 5.183978 6.913511 6.063598 5.042344 4.853834 1.785337 1.784157 0.000000 6.958377 8.316564 8.310641 6.403582 6.962139 7.290606 7.896145 8.060967 4.901746 9.490159 8.734060 9.101275 4.524389 4.201772 3.313255 2.860067 2.181060 9.833815 7.698171 1.106133 6.891885 7.512527 5.985339 7.912402 6.812201 7.546007 8.841176 10.422922 9.434280 9.421454 9.432818 9.603614 8.793518 9.911389 5.432258 4.952958 3.566978 2.774849 10.777803 9.082568 10.100734 8.325228 7.168216 7.040478 0.000000 7.189198 9.208309 8.084096 6.384144 7.541798 6.935963 8.527762 8.119809 4.896982 10.398544 9.683774 9.301696 4.496331 4.227198 3.275543 2.901841 2.180100 10.943509 8.714843 1.106628 6.916234 8.166271 6.717795 7.433592 6.271447 8.109555 9.343136 11.266741 10.239439 10.231649 10.504234 9.933582 9.099996 9.970536 5.392401 4.996203 3.507715 2.855772 11.867539 10.262111 11.291930 9.350950 8.357740 7.901554 1.779132 0.000000 7.281123 8.677445 8.486129 6.402202 7.418909 7.245555 8.129046 8.408965 4.906765 9.995848 8.891350 9.633478 4.079935 4.645739 2.668559 3.475600 2.180861 10.513321 7.729846 1.103663 6.675075 8.169921 6.518530 7.636102 6.814304 7.554265 9.022084 10.810997 10.025053 9.416911 9.684349 10.095264 9.521572 10.411242 4.760238 5.613291 2.412769 3.826059 11.520159 9.902388 10.697819 8.206066 7.393845 6.927150 1.785327 1.784390 0.000000 C17H27N3 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 0 246.20199999999988 0.3824396 0.1995336 0.1509044 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= 15225 NPrTT= 75967 LenC2= 13428 LenP2D= 41733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 251 251 251 251 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -826.706289738947 -826.804976070654 -0.098686331708 -826.989567090807 -0.184591020153 -825.829356875785 1.160210215022 -826.933318536697 -1.103961660912 -827.096930621236 -0.163612084539 -827.099323869411 -0.002393248174 -827.099507174713 -0.000183305302 -827.099573566146 -0.000066391433 -827.099576245338 -0.000002679192 -827.099791696919 -0.000215451581 -827.099791960825 -0.000000263906 -827.099791910558 0.000000050267 -827.099792096146 -0.000000185588 -827.099792119433 -0.000000023287 -827.099792120415 -0.000000000982 -827.099792120489 -0.000000000074 -827.099792120505 -0.000000000016 -827.099792121 18 8.227551147116e+02 -5.032759598965e+03 1.826771036199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 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= 32385 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714534. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.90D+02 7.02D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D+02 1.93D+00. 141 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.24D-01 5.33D-02. 141 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.93D-05 5.45D-04. 64 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.48D-09 4.81D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.21D-13 4.24D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.88D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 633 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.019 26.627 214.064 0.500 3.760 175.757 332.904 44.288 364.837 -5.273 7.973 335.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4712.400S Sun Jun 4 17:51:37 2017 -14.00865 -13.98641 -13.95644 -9.95218 -9.93741 -9.92473 -9.92094 -9.91857 -9.91851 -9.91384 -9.90896 -9.90827 -9.90314 -9.90177 -9.90098 -9.90018 -9.89456 -9.89171 -9.88340 -9.88171 -0.89176 -0.83511 -0.78580 -0.77554 -0.71884 -0.68673 -0.68346 -0.68002 -0.67103 -0.64276 -0.62935 -0.60324 -0.57418 -0.56026 -0.55067 -0.54504 -0.51448 -0.50608 -0.47880 -0.45019 -0.44729 -0.43212 -0.42328 -0.41591 -0.40433 -0.40005 -0.39727 -0.38650 -0.38117 -0.37640 -0.37128 -0.36879 -0.36626 -0.35271 -0.34784 -0.34259 -0.33988 -0.33597 -0.33045 -0.32720 -0.32065 -0.31607 -0.31319 -0.30628 -0.30426 -0.29937 -0.29285 -0.28930 -0.28835 -0.26463 -0.22358 -0.21725 -0.18994 -0.16639 -0.15534 -0.03718 -0.03486 0.00366 0.06364 0.07396 0.07557 0.08431 0.08848 0.09000 0.10063 0.10085 0.10259 0.11252 0.11375 0.12537 0.12616 0.13161 0.13673 0.14104 0.14413 0.14802 0.15122 0.15385 0.15621 0.15872 0.16001 0.16852 0.17374 0.17563 0.17678 0.17935 0.18116 0.18470 0.18565 0.18650 0.19240 0.19622 0.19774 0.20013 0.21383 0.21687 0.22522 0.23096 0.23493 0.23974 0.24841 0.25116 0.25580 0.26286 0.26780 0.27034 0.27676 0.28911 0.29783 0.29954 0.30201 0.30472 0.31177 0.32474 0.33038 0.33323 0.33453 0.34129 0.34409 0.35279 0.35751 0.36255 0.36876 0.38366 0.38686 0.38948 0.39474 0.39985 0.40457 0.41137 0.41226 0.42060 0.42693 0.43172 0.44130 0.44577 0.45321 0.45510 0.46199 0.46650 0.47349 0.48965 0.49661 0.50260 0.51002 0.52000 0.53031 0.54619 0.55222 0.57274 0.58911 0.62153 0.63389 0.63965 0.65969 0.66544 0.68070 0.71242 0.72180 0.73155 0.75599 0.77693 0.78307 0.80353 0.83192 0.84882 0.85347 0.87821 0.88971 0.89561 0.90997 0.92120 0.92293 0.94873 0.95820 0.96792 0.97343 0.97821 0.98970 1.01040 1.02066 1.03993 1.04632 1.05226 1.05865 1.06827 1.07406 1.08684 1.09274 1.09662 1.10516 1.10870 1.11880 1.12507 1.13958 1.15756 1.16308 1.18246 1.19466 1.22088 1.22243 1.24030 1.26813 1.27772 1.29174 1.34117 1.35324 1.36836 1.41463 1.45181 1.46972 1.48364 1.54379 1.57962 22.33230 22.45019 22.50070 22.53164 22.54853 22.55801 22.58097 22.59591 22.62866 22.63226 22.63743 22.64842 22.66013 22.66753 22.68928 22.72752 22.79292 31.52747 31.54439 31.57515 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 47 N N N 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 H H H H -0.218695 -0.096809 -0.112640 -0.223273 -0.391981 -0.537940 -0.364560 0.236567 0.518442 -0.323787 -0.328261 -0.775507 -0.464686 -0.383165 -0.412986 -0.360781 0.435390 -0.673740 -0.669839 -0.807641 0.223659 0.212100 0.245157 0.224559 0.234316 0.206025 0.201874 0.192116 0.202037 0.189462 0.203863 0.221902 0.229752 0.266234 0.226625 0.247549 0.228072 0.227375 0.206936 0.227486 0.208989 0.205340 0.229184 0.211336 0.229153 0.231647 0.223141 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 N N N C C C C C C C C C C C C C C C C C -0.218695 -0.096809 -0.112640 0.000387 0.065276 -0.079064 0.043339 0.236567 0.518442 0.070366 0.065063 -0.057619 -0.238061 -0.135616 -0.184914 -0.133406 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