Gaussian 09 GINC-KIMIK2032 CBGUSER 000017539 EM64L-G09RevD.01 22-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 238.17669999999987 0 1 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24526.inp" -scrdir="/scratch/" chk=000017539.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 000017539 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 16 16 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 15 18 15 4 5 10 6 20 21 7 22 23 8 24 25 9 26 27 11 28 29 12 30 31 15 32 33 13 34 35 14 36 37 16 38 39 17 40 41 42 43 44 45 46 47 19 48 49 50 51 52 1.3673 1.4312 1.2234 1.4592 1.4637 1.4636 1.5283 1.0983 1.0952 1.5284 1.0977 1.0975 1.5321 1.098 1.0956 1.5321 1.0978 1.0951 1.5304 1.0971 1.0972 1.5303 1.0966 1.0972 1.5084 1.0973 1.0949 1.5294 1.0967 1.0967 1.5293 1.0968 1.0967 1.5205 1.0962 1.0963 1.5204 1.0962 1.0963 1.0947 1.0944 1.0947 1.0946 1.0945 1.0947 1.5139 1.0957 1.0957 1.0949 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 11 11 28 7 7 7 12 12 30 3 3 3 15 15 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 11 16 16 38 12 12 12 17 17 40 1 1 2 13 13 13 42 42 43 14 14 14 45 45 46 1 1 1 19 19 48 18 18 18 50 50 51 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 5 10 10 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 2 10 10 42 43 44 43 44 44 45 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 115.5318 110.5817 110.5768 110.3195 110.1464 111.3935 111.9848 110.6436 106.6533 105.8495 110.1448 111.6091 111.2282 110.3469 107.028 106.3255 113.2743 109.1839 111.0388 108.6946 107.8993 106.5028 113.2757 108.0072 111.6011 108.4737 109.5213 105.6167 113.4211 109.1883 108.8064 109.1457 109.2788 106.7873 113.4256 110.0317 108.9049 108.1605 109.3141 106.7908 108.9644 111.073 112.8575 110.6098 105.4779 107.7218 111.1984 109.5811 109.4307 109.5217 109.8504 107.1704 111.2047 109.5494 109.437 109.5452 109.8356 107.181 111.4876 109.8715 109.8582 109.1998 109.0871 107.2351 111.4986 109.8732 109.8674 109.2032 109.0744 107.2214 125.667 108.5829 125.75 111.0019 110.2639 110.9918 108.0832 108.3096 108.0847 111.0043 110.262 110.9909 108.0808 108.3112 108.0858 109.0113 109.4584 109.4469 109.7504 109.7556 109.4039 110.6026 110.5963 110.954 106.8781 108.8468 108.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 18 18 15 15 15 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 1 1 1 48 48 48 49 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 10 19 48 49 6 20 21 6 20 21 7 22 23 7 22 23 15 32 33 15 32 33 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 1 2 1 2 1 2 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 50 51 52 50 51 52 50 51 52 -0.0077 179.9359 180.0 59.9471 -59.9478 -156.5517 80.2837 -38.0422 80.9564 -42.2082 -160.5341 78.3074 -44.6261 -163.1952 -159.0505 78.016 -40.5531 -160.0005 77.9068 -43.1871 77.3546 -44.7382 -165.8321 179.7347 58.4638 -58.6701 -56.6635 -177.9345 64.9317 58.0022 -63.2688 179.5974 59.7472 179.9152 -64.4169 -176.5826 -56.4145 59.2534 -61.2976 58.8704 174.5383 -178.9251 -56.9742 59.23 -57.3791 64.5718 -179.2241 57.7351 179.686 -64.1099 -178.9244 -57.6244 59.1113 61.1735 -177.5265 -60.7908 -53.6348 67.6652 -175.5991 -177.0497 -55.8262 61.4151 60.9757 -177.8008 -60.5595 -55.4687 65.7549 -177.0038 -177.0523 -55.8165 61.4229 60.6038 -178.1605 -60.9211 -55.3162 65.9196 -176.841 -150.5578 29.3857 -28.1855 151.7581 88.0196 -92.0369 -178.7013 60.0947 -57.6485 60.0404 -61.1636 -178.9068 -57.4114 -178.6154 63.6414 -178.7072 60.0761 -57.6569 60.0546 -61.1621 -178.8951 -57.4153 -178.632 63.635 60.2996 -179.9545 -60.2131 -178.106 -58.3601 61.3813 -61.2021 58.5438 178.2852 60.3042 -179.9525 -60.2117 -178.0898 -58.3465 61.3943 -61.2075 58.5357 178.2766 -59.1079 59.097 179.9943 60.7645 178.9695 -60.1333 -178.9695 -60.7645 60.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 13521 LenP2D= 40559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.57D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00183 0.00279 0.00349 0.00357 0.00367 0.00376 0.00389 0.00402 0.00485 0.00495 0.00583 0.00749 0.00824 0.00915 0.00961 0.02173 0.02211 0.03435 0.03459 0.03470 0.03477 0.03485 0.03536 0.03550 0.03582 0.04098 0.04349 0.04405 0.04758 0.04788 0.04799 0.04817 0.04834 0.04847 0.04863 0.04870 0.05072 0.05431 0.05533 0.05541 0.05551 0.05592 0.05611 0.05624 0.05639 0.05696 0.05814 0.06651 0.08270 0.08383 0.08421 0.08436 0.08446 0.08455 0.08464 0.08531 0.09586 0.09694 0.10230 0.11074 0.12210 0.12215 0.12260 0.12272 0.12278 0.12291 0.12307 0.12440 0.13021 0.13223 0.13600 0.13877 0.15907 0.15988 0.15994 0.15998 0.16001 0.16003 0.16008 0.16105 0.16137 0.18170 0.19631 0.20618 0.20955 0.21799 0.21843 0.21912 0.21928 0.21962 0.22065 0.22446 0.22785 0.23203 0.24323 0.24767 0.25322 0.27336 0.29272 0.29307 0.29390 0.29468 0.29531 0.29582 0.29777 0.30011 0.30320 0.30729 0.31101 0.32207 0.33395 0.33878 0.33905 0.33947 0.33975 0.33984 0.34001 0.34026 0.34043 0.34050 0.34055 0.34062 0.34079 0.34088 0.34097 0.34105 0.34110 0.34138 0.34174 0.34184 0.34201 0.34216 0.34247 0.34261 0.34269 0.34277 0.34280 0.34292 0.34305 0.34314 0.34378 0.34391 0.34728 0.36944 0.37763 0.38332 0.41123 0.51148 0.93024 RFO step: Lambda=-5.56766465D-09. 1 2 0.00077694 0.00000049 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.64791 2.82704 2.36083 2.80950 2.81669 2.77625 2.91717 2.11965 2.08847 2.92043 2.11758 2.08674 2.92119 2.09214 2.09603 2.91723 2.09824 2.09729 2.92034 2.09827 2.09885 2.91883 2.09138 2.09529 2.89196 2.12057 2.08534 2.92135 2.09811 2.09761 2.92127 2.09991 2.09979 2.91804 2.09641 2.09622 2.91824 2.09570 2.09578 2.09091 2.08933 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-0.00011 -0.00012 -0.00012 -0.00010 -0.00012 -0.00012 0.00018 0.00018 0.00018 0.00018 0.00019 0.00018 0.00018 0.00018 0.00018 -0.00009 -0.00008 -0.00009 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 2.64794 2.82698 2.36083 2.80952 2.81673 2.77624 2.91717 2.11963 2.08846 2.92044 2.11757 2.08674 2.92119 2.09214 2.09603 2.91723 2.09824 2.09729 2.92033 2.09827 2.09885 2.91881 2.09139 2.09529 2.89193 2.12056 2.08535 2.92135 2.09811 2.09761 2.92127 2.09990 2.09979 2.91802 2.09641 2.09622 2.91824 2.09569 2.09578 2.09091 2.08933 2.09089 2.09157 2.08986 2.09151 2.88206 2.08813 2.08892 2.08515 2.08520 2.08888 2.02484 1.98080 1.95961 1.97726 1.98032 1.94769 1.87697 1.90998 1.88955 1.85381 1.97626 1.93393 1.87790 1.91398 1.88435 1.87359 1.96368 1.89035 1.92558 1.92394 1.90027 1.85709 1.97692 1.88301 1.92299 1.91679 1.91000 1.84968 1.97325 1.90933 1.91161 1.90626 1.90534 1.85426 1.97303 1.89460 1.90532 1.92527 1.91524 1.84589 1.98812 1.97848 1.91700 1.86410 1.86371 1.84334 1.97766 1.90730 1.90839 1.90591 1.90672 1.85376 1.97398 1.91443 1.91048 1.90383 1.90461 1.85254 1.97128 1.90518 1.90510 1.91192 1.91229 1.85439 1.97373 1.90383 1.90314 1.91323 1.91359 1.85234 2.14669 1.90059 2.23574 1.93685 1.94704 1.93623 1.88138 1.87796 1.88162 1.93633 1.94835 1.93676 1.88142 1.87698 1.88115 1.86455 1.88997 1.89066 1.96538 1.96505 1.88564 1.93551 1.93743 1.91611 1.89161 1.89092 1.89102 -0.01287 3.11060 3.11066 0.98954 -1.05142 -2.68079 1.43492 -0.59158 1.33198 -0.83549 -2.86199 1.31991 -0.83905 -2.88238 -2.70175 1.42248 -0.62086 -2.71788 1.42884 -0.62842 1.29308 -0.84339 -2.90065 3.12589 0.99475 -1.03141 -0.96950 -3.10063 1.15639 1.04386 -1.08728 -3.11344 1.12264 -3.03503 -1.02328 -2.99069 -0.86517 1.14658 -0.95454 1.17098 -3.10045 3.12386 -1.03088 0.99493 -1.04732 1.08113 3.10694 0.98366 3.11211 -1.14527 -3.09299 -0.95097 1.05327 1.08369 -3.05747 -1.05323 -0.93992 1.20210 -3.07684 3.13173 -1.02191 1.00035 1.00156 3.13110 -1.12983 -1.01902 1.11052 3.13279 -3.12647 -0.99694 1.02905 1.03185 -3.12180 -1.09581 -0.99509 1.13444 -3.12276 2.89068 -0.27022 -1.19441 1.92788 0.77137 -2.38953 3.13400 1.00262 -1.01738 1.00369 -1.12770 3.13549 -1.01687 3.13493 1.11494 -3.13315 1.01629 -0.99945 1.01458 -1.11916 -3.13490 -1.00220 -3.13594 1.13151 1.04451 -3.14041 -1.04225 -3.11108 -1.01281 1.08535 -1.08325 1.01502 3.11317 1.04122 3.14007 -1.04432 -3.11349 -1.01463 1.08417 -1.08664 1.01222 3.11102 -1.05113 1.05274 -3.14012 1.02156 3.12543 -1.06743 -3.12447 -1.02061 1.06972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003812 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.646651e-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 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 15 18 15 4 5 10 6 20 21 7 22 23 8 24 25 9 26 27 11 28 29 12 30 31 15 32 33 13 34 35 14 36 37 16 38 39 17 40 41 42 43 44 45 46 47 19 48 49 50 51 52 1.4012 1.496 1.2493 1.4867 1.4905 1.4691 1.5437 1.1217 1.1052 1.5454 1.1206 1.1043 1.5458 1.1071 1.1092 1.5437 1.1103 1.1098 1.5454 1.1104 1.1107 1.5446 1.1067 1.1088 1.5304 1.1222 1.1035 1.5459 1.1103 1.11 1.5459 1.1112 1.1112 1.5442 1.1094 1.1093 1.5443 1.109 1.109 1.1065 1.1056 1.1065 1.1068 1.1059 1.1068 1.5251 1.105 1.1054 1.1034 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 11 11 28 7 7 7 12 12 30 3 3 3 15 15 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 11 16 16 38 12 12 12 17 17 40 1 1 2 13 13 13 42 42 43 14 14 14 45 45 46 1 1 1 19 19 48 18 18 18 50 50 51 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 5 10 10 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 2 10 10 42 43 44 43 44 44 45 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 116.0137 113.4943 112.2807 113.289 113.4634 111.5963 107.5415 109.4342 108.2637 106.2135 113.2297 110.8069 107.5946 109.6638 107.9665 107.3485 112.5122 108.3099 110.3264 110.2338 108.8776 106.4018 113.2691 107.8907 110.1774 109.8245 109.4337 105.9793 113.0569 109.3977 109.527 109.2211 109.1686 106.2411 113.0447 108.5524 109.1686 110.3097 109.7339 105.7633 113.9124 113.3572 109.8375 106.8029 106.7847 105.615 113.3141 109.279 109.3417 109.2004 109.247 106.2127 113.102 109.6883 109.4608 109.082 109.1258 106.1428 112.9443 109.16 109.1551 109.5445 109.5666 106.2484 113.0858 109.0815 109.0417 109.62 109.6411 106.1312 122.9961 108.8971 128.0972 110.9728 111.5577 110.9364 107.7955 107.5996 107.8096 110.9435 111.6328 110.9677 107.7968 107.5432 107.7821 106.8299 108.2818 108.331 112.6065 112.5929 108.039 110.897 111.0045 109.7855 108.3818 108.3416 108.3483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 18 18 15 15 15 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 1 1 1 48 48 48 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 10 19 48 49 6 20 21 6 20 21 7 22 23 7 22 23 15 32 33 15 32 33 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 1 2 1 2 1 2 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 50 51 52 50 51 52 50 51 -0.751 178.2055 178.3521 56.8264 -60.111 -153.5867 82.2246 -33.8838 76.3223 -47.8664 -163.9748 75.615 -48.0846 -165.1588 -154.8017 81.4987 -35.5755 -155.6955 81.8973 -35.9743 74.1083 -48.2989 -166.1705 179.1167 57.0101 -59.0786 -55.5292 -177.6358 66.2755 59.8262 -62.2804 -178.3691 64.3359 -173.8783 -58.6124 -171.3402 -49.5544 65.7115 -54.6762 67.1096 -177.6245 178.9891 -59.0593 57.0115 -59.9996 61.952 178.0228 56.3655 178.3171 -65.6121 -177.1903 -54.4631 60.3742 62.1128 -175.16 -60.3227 -53.8319 68.8953 -176.2674 179.446 -58.5396 57.326 57.3953 179.4097 -64.7246 -58.3756 63.6388 179.5044 -179.1206 -57.1063 58.9736 59.1353 -178.8504 -62.7705 -57.0012 65.0131 -178.907 165.5743 -15.5379 -68.4867 110.4012 44.1429 -136.9692 179.5635 57.4451 -58.2933 57.5053 -64.6131 179.6485 -58.2638 179.6178 63.8794 -179.5231 58.2226 -57.2704 58.1237 -64.1306 -179.6237 -57.4296 -179.6839 64.823 59.8521 -179.9252 -59.7095 -178.2455 -58.0228 62.1929 -62.0599 58.1628 178.3785 59.6472 179.9022 -59.845 -178.3999 -58.145 62.1079 -62.2699 57.9851 178.2379 -60.2199 60.3221 -179.9107 58.5281 179.0702 -61.1627 -179.0204 -58.4783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2488709 0.1674677 0.1125481 -9.92406 -9.90573 -9.90565 -9.89042 -9.87922 -9.87818 -9.87765 -9.87608 -9.87362 -9.87051 -9.86872 -9.86586 -9.86297 -9.85826 -1.02684 -0.94501 -0.85226 -0.72852 -0.72144 -0.71432 -0.69338 -0.68486 -0.65710 -0.63617 -0.60988 -0.57908 -0.56919 -0.53861 -0.51821 -0.51362 -0.51129 -0.50170 -0.49294 -0.45825 -0.45212 -0.43288 -0.42371 -0.42182 -0.40785 -0.39851 -0.39397 -0.38964 -0.37755 -0.37428 -0.36535 -0.36123 -0.35689 -0.35360 -0.34875 -0.34489 -0.33328 -0.33128 -0.32380 -0.31906 -0.31335 -0.30593 -0.30190 -0.29760 -0.29568 -0.28473 -0.27887 -0.27750 -0.27262 -0.27065 -0.26536 -0.26086 -0.25859 -0.25619 -0.25193 -0.22247 -0.15997 -0.03430 0.07423 0.08230 0.08602 0.09301 0.09374 0.09546 0.10351 0.10906 0.11114 0.11892 0.12021 0.12795 0.13158 0.13895 0.14408 0.14725 0.15225 0.15765 0.16039 0.16172 0.16440 0.16740 0.16890 0.17390 0.17568 0.18346 0.18493 0.18664 0.18743 0.19117 0.19230 0.19541 0.20119 0.20175 0.20670 0.20762 0.21116 0.21494 0.22243 0.22527 0.23007 0.23280 0.23609 0.24441 0.24951 0.25367 0.25932 0.26394 0.26455 0.27196 0.27492 0.27527 0.27921 0.28117 0.28261 0.28979 0.29449 0.29749 0.30808 0.31139 0.31188 0.32124 0.32846 0.33255 0.33725 0.34085 0.35310 0.35781 0.36848 0.36906 0.37479 0.38503 0.39720 0.40029 0.41557 0.41929 0.42240 0.44282 0.44532 0.45343 0.45483 0.45871 0.46897 0.49049 0.50040 0.50610 0.51416 0.51686 0.52261 0.53024 0.53754 0.54777 0.55899 0.56214 0.57225 0.59348 0.61448 0.65545 0.66557 0.68735 0.73212 0.74991 0.78091 0.81699 0.83058 0.85204 0.85904 0.86589 0.87421 0.87958 0.90625 0.91280 0.91472 0.93049 0.95244 0.96453 0.96981 0.97690 0.98722 1.00326 1.00494 1.01484 1.02179 1.02770 1.03743 1.04050 1.06580 1.07053 1.08111 1.08702 1.09638 1.09677 1.10398 1.10695 1.11120 1.12031 1.13001 1.15199 1.16011 1.17131 1.18918 1.19075 1.21030 1.21318 1.22285 1.23279 1.24279 1.26862 1.27662 1.28431 1.29613 1.32250 1.38457 1.42392 1.43042 1.50477 1.53045 1.60614 1.69988 1.76915 22.43181 22.49873 22.50409 22.52006 22.57448 22.59387 22.61621 22.62645 22.63489 22.65066 22.66808 22.67600 22.69349 22.70315 22.70547 22.72325 31.56813 41.52234 41.56156 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.4617 2.1137 -1.4260 2.5912 -111.0596 -118.7622 -121.7161 -6.2625 -0.6020 3.2743 6.1197 -1.5829 -4.5368 -6.2625 -0.6020 3.2743 -102.8210 61.8055 -3.8850 -22.7802 36.2541 2.1891 -14.8716 11.7981 9.5518 -14.4278 -7579.4387 -5246.6150 -947.7432 -238.8182 -146.8922 -100.1381 83.6604 -28.8689 15.8616 -2020.9407 -1465.1156 -983.2677 57.3655 -45.9700 -32.8975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2162199 0.1706070 0.1100524 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= 240 240 240 241 241 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 13388 LenP2D= 39905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.76D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 242 242 242 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -832.973381569916 -833.175290707740 -0.201909137824 -833.359653305075 -0.184362597335 -831.923249286616 1.436404018459 -833.384455693382 -1.461206406766 -833.543781607360 -0.159325913978 -833.545059873761 -0.001278266402 -833.545853563823 -0.000793690062 -833.545893696953 -0.000040133130 -833.546073476002 -0.000179779049 -833.546072251456 0.000001224546 -833.546074125171 -0.000001873716 -833.546074187749 -0.000000062578 -833.546074247829 -0.000000060080 -833.546074249722 -0.000000001893 -833.546074249717 0.000000000005 -833.546074249749 -0.000000000032 -833.546074250 17 8.304249974316e+02 -4.911494347370e+03 1.761959506603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81630135e-01 8.31601499e-01 -5.61024030e-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 48 49 50 51 52 8 8 7 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 1 1 1 1 1 1 0.003154183 0.014615470 -0.014214700 -0.011570472 -0.022095117 0.027376605 0.000942241 0.006702272 -0.003108752 0.015273594 -0.002892126 0.012812755 -0.005190569 -0.015402768 0.004074455 0.009496204 -0.000308140 0.000041981 -0.006095178 -0.005426224 -0.001035710 -0.005215880 0.000824777 0.001553177 0.004340336 -0.000665874 -0.001319070 -0.000003101 -0.008162115 0.004356020 -0.000925215 0.000081600 -0.009991485 -0.005039607 0.007789993 0.001728106 -0.001357302 -0.000821526 0.005726535 0.002918726 -0.003333575 -0.003936279 0.017510261 0.008880078 -0.023443381 0.006616453 0.000906446 -0.000091677 -0.001419330 -0.004190293 0.005027762 -0.025923345 0.006230854 0.015483366 0.003587197 0.004898441 -0.006597336 0.003276797 0.010883509 -0.009140240 -0.004066798 -0.006834376 -0.003009320 0.002325006 0.005018825 -0.013036661 -0.004798787 0.003744923 0.004465144 -0.004005080 -0.004327789 0.002828107 -0.003770118 0.006371064 0.004741019 -0.004387388 -0.003725180 -0.006807675 0.008699439 -0.000470017 -0.001911301 0.002596766 -0.006257097 -0.005115196 0.002453206 0.006197338 -0.005844405 0.001317696 0.006505050 0.002931206 -0.006891019 0.002414629 0.002954588 -0.004598366 0.009769464 -0.006299805 0.008984877 0.001333873 0.000846094 -0.001815320 0.005896493 0.005324982 -0.000305947 -0.005792741 0.005436522 -0.003671401 -0.005689120 -0.006150997 0.007859832 -0.002891242 -0.001568561 -0.000492290 0.005607266 -0.005719908 0.000619746 -0.005510474 -0.005900095 -0.006955909 0.003540070 0.001272841 0.002760999 0.005570931 0.004966924 0.000148188 -0.005414041 0.004971881 0.008304493 0.000835167 0.000231278 -0.000975043 0.005209981 0.005037109 0.006905375 -0.002608638 -0.001178904 -0.001340356 -0.005451908 0.006276829 -0.003104266 -0.004589640 -0.005063601 0.001384286 -0.004109140 0.007051321 -0.001378938 -0.007694971 0.002314120 0.002344494 0.005759017 0.002359599 -0.003338357 -0.000613027 -0.005639302 -0.005185012 -0.000310373 0.003934036 0.027376605 0.006999708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.564315244553 -833.564334702289 -0.000019457736 -833.564334687065 0.000000015224 -833.564334728864 -0.000000041799 -833.564334745474 -0.000000016611 -833.564334747618 -0.000000002144 -833.564334747734 -0.000000000116 -833.564334747705 0.000000000029 -833.564334748 8 8.291182457553e+02 -4.849899053940e+03 1.732040734757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.800684 -18.757619 -13.985568 -10.023399 -9.955236 -9.933909 -9.913802 -9.906961 -9.896016 -9.887055 -9.886490 -9.885365 -9.884681 -9.878141 -9.877792 -9.874829 -9.871481 -9.869411 -9.863477 -1.002489 -0.925927 -0.835551 -0.723024 -0.712563 -0.706288 -0.687690 -0.678558 -0.652551 -0.631430 -0.605806 -0.574110 -0.566467 -0.538366 -0.518958 -0.511116 -0.506851 -0.497146 -0.488701 -0.450807 -0.437349 -0.426890 -0.417237 -0.413597 -0.401182 -0.396860 -0.388647 -0.381638 -0.378431 -0.371473 -0.358135 -0.357734 -0.354420 -0.350850 -0.346469 -0.343066 -0.332866 -0.330214 -0.322569 -0.316010 -0.312986 -0.306648 -0.301818 -0.299904 -0.297192 -0.283662 -0.279463 -0.277572 -0.272154 -0.271123 -0.266338 -0.264074 -0.256717 -0.254745 -0.252856 -0.222464 -0.157970 -0.041258 0.053318 0.077820 0.082243 0.089455 0.091188 0.093079 0.101379 0.106723 0.107633 0.114438 0.118824 0.121579 0.131355 0.134806 0.136392 0.142011 0.146150 0.151530 0.155910 0.156801 0.158483 0.161637 0.165064 0.169212 0.170646 0.171811 0.179877 0.181024 0.184042 0.185256 0.187468 0.190195 0.193081 0.195154 0.196651 0.201163 0.205642 0.207840 0.215572 0.215679 0.225327 0.225609 0.229526 0.237791 0.243597 0.246203 0.250016 0.257339 0.262187 0.265422 0.269769 0.271255 0.275671 0.277676 0.279676 0.286963 0.289817 0.293638 0.300824 0.307077 0.308901 0.314269 0.318895 0.327444 0.333212 0.337415 0.347083 0.349728 0.360342 0.362554 0.369066 0.374502 0.385676 0.396084 0.402638 0.407794 0.408848 0.427218 0.435092 0.442534 0.445655 0.449626 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2.885882 2.942747 3.091560 3.617485 5.038711 5.355062 57.404955 57.405236 57.413021 57.416715 57.404479 57.411971 57.400009 57.385819 57.403302 57.398851 57.391009 57.388067 57.378860 57.373277 57.381663 57.373908 80.072090 105.850154 105.841447 8.291182457553D+02 PT7879.800S 2017-04-22T18:07:56.000+02:00 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85930 0.94973 0.87530 1.06055 1.17638 1.21726 0.20698 0.34806 0.40933 1.13249 0.85917 0.97710 0.84096 1.23913 1.09184 1.06357 0.40982 0.29258 0.28729 1.15939 0.83078 0.83424 0.77285 0.90924 0.98257 1.13343 0.03390 0.11687 0.29632 1.17427 0.81413 0.73196 0.62399 0.81055 0.95058 0.89936 0.02015 0.19913 0.15163 1.17429 0.81410 0.73210 0.63426 0.89539 0.88430 0.87400 0.15973 0.09245 0.14733 1.17426 0.81414 0.72661 0.59891 0.86649 0.92684 0.88268 0.06316 0.22675 0.12288 1.17427 0.81414 0.72614 0.61366 0.91734 0.86452 0.89239 0.21989 0.06969 0.14143 1.17426 0.81421 0.72417 0.60293 0.87065 0.91962 0.88425 0.05535 0.19008 0.13278 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0.00155 0.00543 -0.00641 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85926 0.95212 0.89859 1.11612 1.11365 1.18055 0.32638 0.30397 0.38964 1.13253 0.85915 0.97634 0.86035 1.14478 1.13903 1.09313 0.34565 0.30136 0.38048 1.15936 0.83092 0.82473 0.77007 0.89502 0.95488 1.16668 0.05676 0.10371 0.34984 1.17435 0.81417 0.73059 0.63684 0.78883 0.94279 0.89240 0.02623 0.19427 0.14964 1.17435 0.81415 0.73039 0.65269 0.90678 0.85565 0.85984 0.17378 0.07371 0.13635 1.17430 0.81418 0.72532 0.61305 0.85980 0.91872 0.87736 0.07132 0.20852 0.12702 1.17432 0.81417 0.72512 0.62572 0.90573 0.85957 0.88616 0.19561 0.07661 0.13672 1.17430 0.81424 0.72312 0.61875 0.86086 0.91248 0.87927 0.06228 0.18006 0.12906 1.17429 0.81424 0.72443 0.61209 0.91174 0.87091 0.87713 0.18303 0.05966 0.11075 1.17427 0.81413 0.72952 0.67347 0.88300 0.85379 0.92342 0.12634 0.10732 0.17966 1.17432 0.81424 0.72505 0.61205 0.86158 0.91220 0.87564 0.05090 0.19602 0.13336 1.17432 0.81423 0.72449 0.61258 0.90021 0.87434 0.87384 0.17603 0.09139 0.10273 1.17431 0.81428 0.72453 0.60684 0.85761 0.91361 0.87752 0.07510 0.19098 0.12137 1.17431 0.81428 0.72475 0.60588 0.90774 0.86329 0.87763 0.18957 0.06901 0.13238 1.17469 0.81391 0.81151 0.23556 0.85836 0.79184 0.77022 0.08781 0.06312 0.14048 1.17426 0.81436 0.72499 0.68426 0.90219 0.91329 0.88328 0.20168 0.22803 0.16946 1.17427 0.81436 0.72512 0.68333 0.91147 0.87228 0.91348 0.22812 0.14752 0.22778 1.17444 0.81424 0.75058 0.59854 0.76387 0.93018 0.88019 0.09029 0.07407 0.14641 1.17422 0.81437 0.72618 0.68178 0.92877 0.86254 0.92886 0.21664 0.11949 0.22000 0.51261 0.30986 0.51750 0.27186 0.51384 0.30070 0.51486 0.25814 0.51187 0.27284 0.51558 0.29972 0.51305 0.29233 0.51548 0.29852 0.51345 0.29868 0.51326 0.30259 0.51045 0.27227 0.51261 0.29586 0.50487 0.27239 0.51019 0.24218 0.51352 0.29910 0.51344 0.29419 0.51373 0.30852 0.51379 0.30649 0.51417 0.29149 0.51414 0.28998 0.51411 0.28876 0.51409 0.28934 0.51090 0.27836 0.51137 0.27332 0.51096 0.27944 0.51111 0.28145 0.51154 0.27530 0.51108 0.28085 0.51284 0.25757 0.51330 0.26096 0.50874 0.26153 0.50886 0.26201 0.50728 0.28139 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 48 49 50 51 52 O O N 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 H H H H H H -0.272688 -0.232802 -0.111968 -0.350115 -0.377698 -0.389595 -0.399740 -0.354420 -0.338283 -0.464903 -0.355350 -0.344158 -0.356156 -0.358844 0.252505 -0.695807 -0.697725 -0.222806 -0.672836 0.177530 0.210642 0.185467 0.226998 0.215288 0.184696 0.194625 0.185999 0.187861 0.184149 0.217285 0.191530 0.222736 0.247629 0.187383 0.192367 0.177744 0.179714 0.194338 0.195881 0.197128 0.196570 0.210736 0.215312 0.209595 0.207436 0.213158 0.208076 0.229594 0.225734 0.229729 0.229125 0.211333 0.00000 1.21635487e-01 9.21771641e-01 -2.18746633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3092 2.3429 -0.5560 2.4277 -116.0548 -118.5147 -117.8150 -8.4614 -2.1659 3.2135 1.4067 -1.0532 -0.3535 -8.4614 -2.1659 3.2135 -55.9769 68.9438 21.9218 -30.8608 47.3185 14.5960 -20.2845 17.9668 13.0444 -16.9570 -7173.5722 -5930.2075 -1181.6222 -451.9984 -137.5015 -325.5034 -16.0337 -59.1708 -88.1304 -2033.3715 -1398.9395 -1136.7664 22.8496 -56.3116 -110.8704 0 -833.5643347 5.594E-9 5.656E-6 1.0458508,-0.7830196,-0.2628312,-6.2908298,-1.610282,2.3891858 C01 [X(C16H33N1O2)] 0.1216355 0.9217716 -0.2187466 @ -0.000023939 0.000012019 -0.000023676 0.000003779 0.000001300 -0.000005899 -0.000000186 0.000006402 0.000005132 0.000002368 -0.000002907 -0.000007262 -0.000001273 -0.000001631 -0.000009895 -0.000001678 0.000001067 -0.000002970 -0.000000807 -0.000006151 0.000006512 0.000001866 -0.000001351 0.000002174 0.000000163 -0.000004634 0.000001454 -0.000001522 0.000001194 -0.000006108 -0.000001831 -0.000000183 0.000001624 -0.000000174 0.000001911 0.000004800 0.000001433 0.000000513 0.000004897 -0.000001944 0.000002174 0.000007247 0.000012352 -0.000012596 -0.000001849 -0.000005108 0.000001822 0.000001248 -0.000001567 0.000003921 0.000009373 0.000016305 -0.000002143 0.000005026 -0.000000386 0.000000355 -0.000011072 0.000000813 -0.000006389 0.000003738 0.000003016 -0.000001799 0.000002929 0.000003640 -0.000008350 0.000004882 0.000003150 -0.000004187 -0.000003672 0.000000474 0.000001076 0.000001276 -0.000000330 -0.000000294 -0.000002670 0.000003658 -0.000004974 0.000003374 -0.000000153 -0.000003164 0.000002831 0.000000665 -0.000001769 0.000003567 0.000002613 -0.000003285 0.000002078 -0.000000297 -0.000000377 0.000003225 0.000002219 -0.000000864 -0.000000569 0.000005099 -0.000006610 -0.000002669 0.000003286 -0.000000779 -0.000001747 -0.000000516 0.000000151 -0.000001158 -0.000000525 0.000003132 0.000002585 0.000000404 -0.000001716 0.000007971 -0.000001209 -0.000000926 0.000005745 0.000000134 -0.000001723 0.000003434 -0.000000217 -0.000000648 0.000005911 -0.000000771 0.000001991 0.000004443 -0.000002218 0.000003258 0.000004524 -0.000001539 0.000004145 0.000004763 -0.000001101 0.000001516 0.000004817 0.000000170 0.000001541 0.000001419 -0.000003605 0.000002713 0.000010327 -0.000003640 0.000004568 0.000008045 -0.000000486 0.000000931 0.000010356 -0.000007419 0.000001582 -0.000012685 0.000000172 0.000008111 -0.000016090 -0.000001829 0.000004137 -0.000013376 -0.000000295 0.000003176 -0.000013186 -0.000001214 0.000004743 -0.000015173 238.17669999999987 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000017539 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32512.inp" -scrdir="/scratch/" chk=000017539-Freq.chk nprocshared=8 mem=21GB #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 000017539 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 16 16 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000363 0.000073 0.088289 0.023993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.140204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.1756880867 256 588 256 76 76 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 52 52 52 1.00e+00 60 F C16H33NO2 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 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,19,13,14,18,11,12,8,9,6,7,4,5,10,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:16.3,18.1/rA:52OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s11;s12;s1s2s10;s13;s14;s1;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2162199 0.1706069 0.1100524 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= 16290 NPrTT= 79899 LenC2= 13388 LenP2D= 39905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.76D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -833.027293006984 -833.213283345536 -0.185990338552 -833.356087441431 -0.142804095895 -832.139551151253 1.216536290178 -833.438508344096 -1.298957192843 -833.555190072868 -0.116681728773 -833.563045617124 -0.007855544256 -833.564092954082 -0.001047336958 -833.564169212517 -0.000076258435 -833.564256015791 -0.000086803274 -833.564252266215 0.000003749576 -833.564256551318 -0.000004285103 -833.564256693519 -0.000000142201 -833.564256705547 -0.000000012029 -833.564256708095 -0.000000002548 -833.564256708216 -0.000000000121 -833.564256708210 0.000000000006 -833.564256708 17 8.291185154266e+02 -4.849899360348e+03 1.732040900126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796306. IVT= 219282 IEndB= 219282 NGot= 2818572288 MDV= 2277263151 LenX= 2277263151 LenY= 2277197174 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= 32896 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549592005. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.78D+02 4.86D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.81D+01 2.87D+00. 156 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.42D-02 2.89D-02. 155 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.93D-05 3.62D-04. 59 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.60D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.72D-13 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 685 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.858 1.174 203.639 2.834 3.585 167.298 288.915 -10.301 303.778 9.988 3.956 266.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3160S 2017-04-22T18:14:38.000+02:00 -18.80068 -18.75760 -13.98557 -10.02339 -9.95523 -9.93391 -9.91380 -9.90696 -9.89602 -9.88705 -9.88649 -9.88536 -9.88468 -9.87814 -9.87779 -9.87483 -9.87148 -9.86941 -9.86348 -1.00248 -0.92592 -0.83555 -0.72302 -0.71256 -0.70629 -0.68769 -0.67856 -0.65255 -0.63143 -0.60580 -0.57411 -0.56647 -0.53837 -0.51896 -0.51112 -0.50685 -0.49715 -0.48870 -0.45080 -0.43734 -0.42689 -0.41724 -0.41359 -0.40118 -0.39685 -0.38865 -0.38164 -0.37843 -0.37147 -0.35813 -0.35773 -0.35442 -0.35085 -0.34647 -0.34307 -0.33286 -0.33021 -0.32257 -0.31601 -0.31298 -0.30665 -0.30182 -0.29990 -0.29719 -0.28366 -0.27946 -0.27757 -0.27216 -0.27112 -0.26634 -0.26407 -0.25672 -0.25475 -0.25285 -0.22245 -0.15797 -0.04125 0.05332 0.07782 0.08225 0.08946 0.09119 0.09308 0.10138 0.10672 0.10763 0.11444 0.11883 0.12159 0.13136 0.13481 0.13639 0.14201 0.14616 0.15154 0.15591 0.15681 0.15849 0.16164 0.16507 0.16921 0.17066 0.17181 0.17988 0.18102 0.18405 0.18526 0.18747 0.19019 0.19309 0.19516 0.19665 0.20117 0.20564 0.20785 0.21557 0.21568 0.22533 0.22561 0.22953 0.23779 0.24360 0.24621 0.25002 0.25734 0.26220 0.26543 0.26977 0.27127 0.27568 0.27768 0.27967 0.28696 0.28982 0.29364 0.30082 0.30708 0.30889 0.31428 0.31889 0.32744 0.33322 0.33742 0.34708 0.34973 0.36035 0.36256 0.36907 0.37450 0.38569 0.39608 0.40264 0.40780 0.40885 0.42723 0.43510 0.44255 0.44568 0.44964 0.45820 0.47984 0.48624 0.49207 0.50110 0.50500 0.50744 0.51624 0.52630 0.53433 0.53734 0.54271 0.55683 0.58134 0.60360 0.64584 0.66481 0.68243 0.72303 0.76132 0.77519 0.80296 0.83819 0.84703 0.84888 0.86155 0.86982 0.87324 0.87966 0.89616 0.90869 0.92038 0.93583 0.95198 0.96767 0.97552 0.98143 0.99135 0.99977 1.00177 1.00855 1.02300 1.02878 1.04066 1.05168 1.06436 1.07505 1.07792 1.08117 1.08408 1.08918 1.09034 1.09445 1.11187 1.11923 1.14347 1.14866 1.16065 1.16644 1.17028 1.18672 1.19404 1.19569 1.21444 1.23142 1.24045 1.25342 1.25749 1.26488 1.29690 1.37081 1.40713 1.41935 1.50150 1.52069 1.59158 1.67242 1.73708 22.40791 22.48937 22.49362 22.51093 22.56419 22.58879 22.60776 22.61668 22.62688 22.64146 22.65344 22.66396 22.67933 22.68901 22.69182 22.70895 31.55939 41.50992 41.54945 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 48 49 50 51 52 O O N 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 H H H H H H -0.272717 -0.232849 -0.112002 -0.350027 -0.377423 -0.389598 -0.399768 -0.354384 -0.338247 -0.465020 -0.355281 -0.344098 -0.356230 -0.358931 0.252614 -0.695724 -0.697651 -0.222810 -0.672802 0.177498 0.210627 0.185441 0.226879 0.215264 0.184687 0.194624 0.186010 0.187841 0.184135 0.217267 0.191505 0.222740 0.247653 0.187360 0.192348 0.177728 0.179689 0.194343 0.195889 0.197148 0.196586 0.210715 0.215301 0.209580 0.207411 0.213155 0.208055 0.229571 0.225738 0.229721 0.229118 0.211327 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 O O N C C C C C C C C C C C C C C C C -0.272717 -0.232849 -0.112002 0.038098 0.034896 0.010352 -0.019135 0.017592 0.070524 0.005373 0.024426 0.013319 0.034002 0.034804 0.252614 -0.060129 -0.069031 0.232499 -0.002636 0.00000 3.29221677e-01 -8.58599977e-01 2.57611005e-01 2.01858472e+02 1.17358419e+00 2.03638885e+02 2.83443563e+00 3.58505999e+00 1.67297705e+02 -23.8863 -17.9806 -8.3240 -7.5484 -0.0005 -0.0003 0.0007 1.6032 10.0166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.4034 -16.3765 8.2788 22.7578 25.0191 28.6504 44.3644 46.7695 72.8539 79.7589 96.1141 102.8267 111.2173 113.5234 131.8888 135.4808 137.1272 196.3721 204.0063 224.5693 227.4164 235.4444 250.9293 264.9159 274.6518 317.3176 324.9901 355.5410 369.5660 391.0800 421.9267 463.3887 483.4387 536.7929 557.1896 701.1522 718.5738 721.3341 735.8795 738.7796 780.0749 786.2722 796.3642 819.7437 844.8400 866.2750 875.1578 888.8262 889.4305 908.1371 945.2381 964.3902 979.6325 1009.1602 1014.8575 1020.5653 1028.5206 1028.7363 1059.7498 1070.6544 1077.1225 1078.7712 1089.5890 1100.4489 1111.0617 1117.7458 1118.5629 1126.7245 1135.0889 1164.5752 1184.3134 1199.8848 1210.2936 1226.3413 1240.1421 1245.6928 1246.9345 1256.8244 1267.2351 1275.6853 1279.8627 1281.5455 1284.1593 1289.8281 1293.9381 1299.7995 1315.6684 1336.8584 1346.9370 1348.5779 1351.9063 1356.1686 1364.9271 1375.8377 1376.9763 1386.4993 1388.4919 1399.4709 1442.5500 1454.4922 1461.6880 1462.5558 1462.8489 1463.0769 1463.6891 1467.7435 1470.5456 1474.2787 1475.9998 1476.2883 1477.0232 1479.7808 1484.2311 1486.2773 1487.0827 1488.5110 1653.3165 2827.7486 2837.4253 2852.7269 2943.5376 2949.4256 2954.4108 2960.2749 2965.8300 2967.4989 2969.3069 2971.0779 2971.8876 2980.3191 2986.6524 2986.9266 2994.9974 3002.5322 3002.7631 3008.2979 3020.6454 3023.4631 3032.3093 3048.6535 3049.6466 3055.6664 3057.8918 3065.6985 3066.5676 3067.5984 3068.2243 3070.9649 3091.4231 3106.7674 2.8043 2.0596 3.3555 2.4643 2.7619 1.9572 3.1623 4.7407 2.9293 3.2894 2.6230 1.8620 1.8206 2.7020 2.6939 2.8756 2.2738 2.9717 3.0876 1.2051 2.4657 1.1279 1.3203 2.4256 3.0118 3.2066 2.7404 3.3885 3.1160 3.3985 2.9438 2.5430 3.1980 2.7235 3.3285 5.8419 1.1018 1.0674 1.1197 1.2690 1.9892 1.1901 1.0972 2.6317 1.9221 1.8158 1.3120 1.8648 1.7579 3.5518 1.7583 1.7088 1.1859 3.6212 2.0152 2.7264 2.3575 3.3367 2.6441 2.2039 2.3932 2.1833 2.4800 2.3311 2.2582 2.4588 2.4286 2.1468 1.4784 2.0429 2.0529 1.4777 1.6325 1.2747 1.3754 1.2631 1.1651 1.3590 1.3245 1.1792 1.1039 1.0718 1.1700 1.1297 1.2098 1.3472 1.2947 1.4642 1.4300 1.4370 1.6625 1.6194 1.5080 1.3660 1.3869 1.2197 1.2171 1.2688 1.0914 1.0806 1.0731 1.0762 1.0831 1.0784 1.0405 1.0761 1.0746 1.0580 1.0443 1.0712 1.0445 1.0768 1.0794 1.0700 1.0840 1.0918 9.8299 1.0713 1.0716 1.0708 1.0585 1.0589 1.0590 1.0597 1.0597 1.0498 1.0452 1.0584 1.0404 1.0715 1.0895 1.0957 1.0358 1.0993 1.0977 1.0582 1.1024 1.0966 1.0960 1.0976 1.0981 1.0934 1.0854 1.1008 1.1065 1.0991 1.1007 1.0993 1.0984 1.1025 0.0009 0.0003 0.0001 0.0008 0.0010 0.0009 0.0037 0.0061 0.0092 0.0123 0.0143 0.0116 0.0133 0.0205 0.0276 0.0311 0.0252 0.0675 0.0757 0.0358 0.0751 0.0368 0.0490 0.1003 0.1339 0.1902 0.1705 0.2524 0.2507 0.3062 0.3088 0.3217 0.4404 0.4624 0.6088 1.6921 0.3352 0.3272 0.3572 0.4081 0.7132 0.4335 0.4100 1.0419 0.8083 0.8029 0.5920 0.8680 0.8193 1.7258 0.9256 0.9364 0.6706 2.1728 1.2228 1.6731 1.4694 2.0805 1.7496 1.4884 1.6359 1.4970 1.7347 1.6632 1.6424 1.8099 1.7903 1.6057 1.1223 1.6324 1.6965 1.2535 1.4089 1.1295 1.2463 1.1548 1.0673 1.2648 1.2532 1.1306 1.0654 1.0371 1.1368 1.1073 1.1934 1.3410 1.3205 1.5417 1.5286 1.5397 1.7902 1.7548 1.6553 1.5235 1.5494 1.3815 1.3825 1.4641 1.3381 1.3470 1.3508 1.3563 1.3656 1.3601 1.3133 1.3658 1.3691 1.3548 1.3404 1.3755 1.3426 1.3893 1.4010 1.3927 1.4124 1.4253 15.8310 5.0473 5.0831 5.1341 5.4037 5.4274 5.4460 5.4715 5.4917 5.4468 5.4296 5.5048 5.4139 5.6074 5.7257 5.7598 5.4743 5.8390 5.8316 5.6422 5.9266 5.9061 5.9378 6.0103 6.0174 6.0150 5.9795 6.0954 6.1306 6.0940 6.1052 6.1083 6.1851 6.2697 0.2769 0.0245 0.0136 0.0024 0.1404 0.0400 0.0991 0.6076 0.2282 0.2184 1.0365 0.1210 0.0701 0.0503 1.8876 4.4750 0.6493 0.8616 1.7876 0.4383 2.5076 0.0857 1.4998 0.7244 3.6126 8.5836 1.5017 5.8653 1.3730 2.8885 2.0062 1.0678 2.2192 4.6830 4.5374 4.2178 8.0319 11.5042 0.6881 3.7793 7.0004 3.5385 4.0015 1.8224 7.5005 7.2690 1.7441 3.2432 5.7462 18.2164 6.0272 5.9198 6.1495 3.6681 3.5612 3.4933 78.9266 0.0545 4.1498 21.6088 7.6250 3.4498 296.9095 28.6522 21.7956 13.8535 78.4339 65.0462 9.2545 76.1312 4.4865 7.8748 6.9268 4.4605 5.7694 3.3444 0.9886 1.0923 4.8797 2.9341 3.0153 2.5238 1.1086 5.1918 4.8357 3.3454 5.9141 0.6216 3.9570 6.1420 0.9121 3.1466 5.6662 4.9309 4.9305 13.5153 11.6204 20.8705 20.0230 2.5800 0.3039 1.6223 2.4797 2.9220 11.1931 0.3032 0.2280 5.9710 13.0494 1.8939 10.1626 5.9065 2.2687 12.3471 6.6741 40.3075 189.8848 61.7574 50.5909 198.8784 18.7582 4.8511 9.0309 39.2442 43.0525 62.5978 18.2318 64.6199 63.3903 50.4035 14.6246 8.2079 22.5354 8.4368 17.7105 19.7350 10.6823 12.6538 26.6765 22.1841 75.2163 60.4280 20.5667 117.8746 10.9555 56.0579 96.0738 54.5094 30.6872 44.7611 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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