Gaussian 09 GINC-KIMIK2024 CBGUSER 000238835 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3235.inp" -scrdir="/scratch/" chk=000238835.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238835 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 12 14 13 14 7 8 11 21 9 10 12 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 15 16 17 35 36 18 37 38 19 39 40 20 41 42 43 44 45 46 47 48 1.4608 1.3784 1.4608 1.3784 1.2082 1.2082 1.5415 1.54 1.5356 1.12 1.5415 1.54 1.5356 1.12 1.535 1.1069 1.1062 1.5315 1.1088 1.1068 1.1069 1.1062 1.1088 1.1068 1.1038 1.1043 1.1043 1.1038 1.502 1.502 1.5339 1.1123 1.1115 1.5339 1.1123 1.1115 1.5245 1.1087 1.111 1.5245 1.1087 1.111 1.0971 1.0962 1.0964 1.0971 1.0962 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 23 5 5 5 10 10 25 6 6 6 7 7 27 6 6 6 8 8 29 1 1 1 5 5 31 2 2 2 6 6 33 1 1 3 2 2 4 13 13 13 17 17 35 14 14 14 18 18 37 15 15 15 19 19 39 16 16 16 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 2 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 14 14 14 15 15 15 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 20 20 20 20 20 20 13 14 8 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 15 15 4 16 16 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.5866 118.5848 110.3289 110.2812 108.6152 111.2738 108.5777 107.6716 110.3293 110.2823 108.6153 111.2726 108.5774 107.6714 111.0041 109.9875 110.1865 109.7281 109.5165 106.3068 110.7854 110.0087 110.2937 110.3535 110.0687 105.1925 111.004 109.9876 110.1865 109.7281 109.5166 106.3065 110.7853 110.0082 110.2936 110.3536 110.0684 105.1933 108.4785 109.4221 101.2661 113.4397 113.2363 110.2435 108.4746 101.2684 109.4228 113.2382 113.4394 110.2429 121.9375 108.2003 129.8619 121.9365 108.1999 129.8633 111.0648 108.539 110.4815 110.5397 110.8669 105.1676 111.0664 108.5402 110.4799 110.5403 110.8673 105.1653 111.4243 109.7874 109.5413 110.0843 110.2319 105.6078 111.4245 109.7873 109.5414 110.0849 110.2324 105.6064 110.936 111.8878 111.8417 107.2713 107.1725 107.4794 110.936 111.888 111.8417 107.2711 107.1725 107.4794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 13 13 13 11 11 14 14 14 12 12 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 10 10 10 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 16 16 16 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 13 13 12 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 31 32 3 15 6 33 34 4 16 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 31 32 1 31 32 1 31 32 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 2 33 34 2 33 34 2 33 34 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 17 35 36 17 35 36 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -92.3848 31.8469 148.2277 -2.2279 177.5978 -92.4033 148.2076 31.8261 -2.2249 177.6015 -56.3956 65.2327 -177.8916 -179.7219 -58.0936 58.7822 62.5055 -175.8661 -58.9904 57.0622 179.3478 -65.0571 179.8094 -57.905 57.6901 -61.8617 60.4238 176.0189 -144.2712 93.9243 -32.7005 92.9542 -28.8503 -155.4751 -25.9186 -147.7231 85.652 -56.3951 65.2333 -177.8912 -179.721 -58.0926 58.7829 62.5059 -175.8656 -58.9902 57.0618 179.3471 -65.0572 179.8099 -57.9048 57.6909 -61.8624 60.4229 176.0186 -144.2726 -32.7003 93.925 92.9523 -155.4755 -28.8501 -25.9193 85.6529 -147.7217 56.3923 -65.3878 178.2801 -65.3877 172.8322 56.5001 178.2801 56.5 -59.8321 -57.7191 -179.8027 64.5314 -179.8033 58.1131 -57.5528 64.5317 -57.5519 -173.2178 148.3047 -89.9782 24.8466 -31.888 89.829 -155.3461 148.388 -89.8924 24.9294 -31.8039 89.9156 -155.2625 175.5468 -62.2306 53.307 55.0055 177.228 -67.2343 -61.2161 61.0064 176.5441 175.5506 -62.226 53.31 55.0065 177.2299 -67.2342 -61.2129 61.0105 176.5465 179.3647 59.6105 -61.0372 57.3136 -62.4407 176.9117 -58.7946 -178.5489 60.8035 179.3627 59.6087 -61.0392 57.3112 -62.4429 176.9093 -58.796 -178.55 60.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 12338 LenP2D= 37668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.65D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00295 0.00305 0.00317 0.00322 0.00350 0.00435 0.00442 0.00445 0.00482 0.00557 0.00738 0.00903 0.01794 0.01872 0.02009 0.02225 0.03520 0.03560 0.03589 0.03658 0.03680 0.03739 0.03752 0.03882 0.04308 0.04385 0.04513 0.04600 0.04749 0.04780 0.04812 0.04824 0.04847 0.04893 0.05086 0.05275 0.05329 0.05463 0.05493 0.05525 0.05527 0.05556 0.05557 0.05590 0.05779 0.06062 0.07074 0.08096 0.08116 0.08138 0.08155 0.08245 0.08262 0.08626 0.08941 0.09514 0.09592 0.11156 0.11557 0.12081 0.12118 0.12137 0.13088 0.13105 0.13340 0.13369 0.13767 0.14872 0.15511 0.15888 0.15996 0.16000 0.16001 0.16003 0.16058 0.17903 0.19617 0.20610 0.21809 0.21883 0.22004 0.22317 0.22533 0.24663 0.25000 0.25009 0.25028 0.25523 0.26753 0.27474 0.27722 0.28236 0.28450 0.28476 0.29060 0.29096 0.29107 0.29526 0.29587 0.29941 0.30637 0.31562 0.31622 0.32000 0.32171 0.32368 0.32373 0.32446 0.32474 0.32490 0.32598 0.32731 0.32739 0.32748 0.32865 0.32933 0.32948 0.32953 0.32986 0.33011 0.33095 0.33222 0.33264 0.33271 0.33690 0.34010 0.34031 0.34086 0.34094 0.34106 0.34427 0.34828 0.36870 0.48195 0.49395 0.85436 1.00816 RFO step: Lambda=-5.07610139D-10. 1 2 0.00012496 0.00000001 0.00000001 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 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 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 D129 D130 2.82319 2.64974 2.82320 2.64974 2.36687 2.36687 2.93196 2.92550 2.90385 2.09956 2.93196 2.92549 2.90383 2.09956 2.92269 2.09839 2.09430 2.92111 2.09080 2.09692 2.09839 2.09430 2.09080 2.09693 2.08998 2.08642 2.08642 2.08997 2.87286 2.87287 2.91855 2.09773 2.08723 2.91853 2.09773 2.08724 2.91522 2.09196 2.08867 2.91522 2.09196 2.08867 2.08814 2.09087 2.09116 2.08814 2.09087 2.09116 2.05377 2.05377 1.92683 1.91099 1.88712 1.96209 1.89043 1.88432 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0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00014 -0.00015 -0.00015 -0.00015 -0.00017 -0.00016 -0.00021 -0.00023 -0.00021 -0.00020 -0.00022 -0.00021 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 2.82318 2.64976 2.82319 2.64975 2.36686 2.36686 2.93195 2.92550 2.90385 2.09956 2.93196 2.92549 2.90385 2.09956 2.92269 2.09839 2.09430 2.92111 2.09081 2.09692 2.09839 2.09430 2.09081 2.09693 2.08998 2.08642 2.08642 2.08998 2.87285 2.87286 2.91855 2.09773 2.08723 2.91853 2.09773 2.08724 2.91522 2.09196 2.08867 2.91523 2.09196 2.08867 2.08814 2.09087 2.09116 2.08814 2.09087 2.09116 2.05376 2.05376 1.92683 1.91100 1.88713 1.96209 1.89043 1.88431 1.92682 1.91102 1.88712 1.96209 1.89043 1.88430 1.94683 1.90535 1.92265 1.90571 1.91550 1.86591 1.94894 1.91754 1.90208 1.91376 1.91726 1.86222 1.94682 1.90535 1.92265 1.90573 1.91549 1.86592 1.94894 1.91755 1.90208 1.91376 1.91725 1.86222 1.93071 1.89558 1.82516 1.94510 1.94000 1.92326 1.93070 1.82516 1.89558 1.94000 1.94511 1.92326 2.15572 1.92542 2.20201 2.15572 1.92541 2.20201 1.97038 1.87337 1.90057 1.91084 1.95044 1.85302 1.97038 1.87338 1.90055 1.91087 1.95044 1.85299 1.95383 1.90686 1.90067 1.91805 1.92756 1.85404 1.95384 1.90686 1.90069 1.91805 1.92756 1.85403 1.93815 1.94367 1.93988 1.88012 1.87980 1.87940 1.93815 1.94367 1.93988 1.88011 1.87980 1.87940 -1.89207 0.24787 2.30106 -0.03667 3.09605 -1.89216 2.30097 0.24778 -0.03664 3.09610 -0.96513 1.14245 -3.09684 -3.13426 -1.02668 1.01721 1.10003 -3.07558 -1.03168 0.96387 3.09126 -1.15733 3.10336 -1.05244 0.98216 -1.09926 1.02812 3.06272 -3.00582 1.16658 -0.98622 1.12898 -0.98181 -3.13461 -0.95515 -3.06594 1.06445 -0.96516 1.14243 -3.09686 -3.13430 -1.02671 1.01719 1.09999 -3.07561 -1.03171 0.96392 3.09130 -1.15728 3.10342 -1.05237 0.98223 -1.09921 1.02818 3.06278 -3.00576 -0.98616 1.16664 1.12904 -3.13455 -0.98175 -0.95509 1.06450 -3.06588 0.97685 -1.13052 3.11266 -1.13053 3.04529 1.00529 3.11267 1.00530 -1.03470 -0.97581 -3.10538 1.13659 -3.10537 1.04825 -0.99297 1.13658 -0.99298 -3.03420 2.68413 -1.49180 0.50716 -0.46662 1.64064 -2.64359 2.68455 -1.49133 0.50760 -0.46618 1.64113 -2.64313 3.04713 -1.10737 0.91070 0.96137 3.09006 -1.17506 -1.08653 1.04216 3.06022 3.04717 -1.10733 0.91073 0.96137 3.09006 -1.17506 -1.08651 1.04218 3.06023 3.12911 1.03382 -1.06172 1.00684 -1.08844 3.09920 -1.03305 -3.12833 1.05931 3.12908 1.03380 -1.06175 1.00682 -1.08846 3.09917 -1.03306 -3.12834 1.05929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000731 0.000125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.265457e-10 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 12 14 13 14 7 8 11 21 9 10 12 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 15 16 17 35 36 18 37 38 19 39 40 20 41 42 43 44 45 46 47 48 1.494 1.4022 1.494 1.4022 1.2525 1.2525 1.5515 1.5481 1.5367 1.111 1.5515 1.5481 1.5366 1.111 1.5466 1.1104 1.1083 1.5458 1.1064 1.1096 1.1104 1.1083 1.1064 1.1096 1.106 1.1041 1.1041 1.106 1.5203 1.5203 1.5444 1.1101 1.1045 1.5444 1.1101 1.1045 1.5427 1.107 1.1053 1.5427 1.107 1.1053 1.105 1.1064 1.1066 1.105 1.1064 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 23 5 5 5 10 10 25 6 6 6 7 7 27 6 6 6 8 8 29 1 1 1 5 5 31 2 2 2 6 6 33 1 1 3 2 2 4 13 13 13 17 17 35 14 14 14 18 18 37 15 15 15 19 19 39 16 16 16 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 2 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 14 14 14 15 15 15 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 20 20 20 20 20 20 13 14 8 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 15 15 4 16 16 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.6721 117.6721 110.3992 109.4919 108.1238 112.4195 108.3137 107.9633 110.3988 109.4927 108.1241 112.4186 108.3142 107.9632 111.5453 109.1689 110.1593 109.1895 109.75 106.909 111.6656 109.8672 108.9809 109.6505 109.8507 106.6977 111.5439 109.169 110.1596 109.1903 109.7501 106.9091 111.6659 109.8671 108.981 109.6509 109.85 106.6977 110.6228 108.6088 104.5722 111.4458 111.1539 110.1952 110.6204 104.5745 108.6081 111.1547 111.4459 110.1951 123.5141 110.3184 126.1654 123.5139 110.3179 126.166 112.8942 107.3356 108.894 109.4836 111.752 106.1701 112.8946 107.3363 108.8928 109.4856 111.7518 106.1685 111.9464 109.2549 108.9007 109.8961 110.4413 106.2287 111.947 109.2546 108.9013 109.8963 110.4409 106.2279 111.0482 111.3639 111.1471 107.7226 107.7045 107.6816 111.0481 111.3642 111.1473 107.7223 107.7043 107.6815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 13 13 13 11 11 14 14 14 12 12 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 10 10 10 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 16 16 16 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 13 13 12 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 31 32 3 15 6 33 34 4 16 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 31 32 1 31 32 1 31 32 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 2 33 34 2 33 34 2 33 34 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 17 35 36 17 35 36 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -108.4102 14.1998 131.8389 -2.1033 177.3896 -108.4115 131.8366 14.1966 -2.0967 177.396 -55.2983 65.4575 -177.4362 -179.5807 -58.8249 58.2813 63.0263 -176.2179 -59.1116 55.2258 177.1157 -66.31 177.8096 -60.3004 56.2739 -62.9826 58.9074 175.4817 -172.2185 66.8412 -56.5051 64.6874 -56.2528 -179.5992 -54.7248 -175.6651 60.9886 -55.3005 65.4556 -177.4378 -179.582 -58.826 58.2807 63.0245 -176.2195 -59.1128 55.2288 177.1195 -66.3062 177.8129 -60.2965 56.2778 -62.9798 58.9109 175.4852 -172.2177 -56.5024 66.8446 64.6888 -179.5958 -56.2489 -54.7233 60.992 -175.6611 55.9694 -64.7741 178.3424 -64.7743 174.4822 57.5987 178.3429 57.5993 -59.2842 -55.9097 -177.9249 65.1212 -177.9245 60.0603 -56.8936 65.1215 -56.8937 -173.8476 153.7974 -85.4651 29.0663 -26.7263 94.0113 -151.4574 153.8255 -85.4338 29.0955 -26.6985 94.0421 -151.4285 174.5869 -63.4485 52.1781 55.0817 177.0463 -67.3271 -62.255 59.7097 175.3363 174.5902 -63.4447 52.1811 55.0826 177.0477 -67.3264 -62.2532 59.7119 175.3378 179.281 59.23 -60.8358 57.6844 -62.3666 177.5676 -59.1928 -179.2437 60.6904 179.2803 59.2295 -60.8366 57.6835 -62.3673 177.5666 -59.1926 -179.2434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.684186 0.000000 2.263122 7.670845 0.000000 7.671228 2.263117 7.230749 0.000000 2.431904 5.358378 3.417908 5.715269 0.000000 5.358451 2.431849 5.715014 3.418102 2.969727 0.000000 3.698476 4.890914 4.844047 5.847260 1.541488 2.535498 0.000000 3.274758 4.568926 3.191802 4.566801 1.539971 2.527991 2.529245 0.000000 4.890966 3.698454 5.847044 4.844168 2.535504 1.541483 1.535030 2.957666 0.000000 4.569027 3.274666 4.566464 3.192063 2.527990 1.539973 2.957664 1.531462 2.529249 0.000000 1.460814 6.731036 2.729059 7.058822 1.535634 4.386735 2.524957 2.538842 3.891281 3.894648 0.000000 6.731110 1.460822 7.058500 2.729013 4.386732 1.535632 3.891285 3.894635 2.524967 2.538824 5.863715 0.000000 1.378421 8.040982 1.208186 7.681442 3.244985 5.898506 4.694910 3.500100 5.754233 4.819370 2.441516 7.228437 0.000000 8.041172 1.378428 7.681246 1.208186 5.898604 3.245083 5.754339 4.819481 4.694984 3.500171 7.228569 2.441506 8.170800 0.000000 2.334422 9.186606 2.458071 8.638212 4.429783 7.062440 5.869544 4.771632 6.841311 5.914010 3.718031 8.281734 1.502039 9.259693 0.000000 9.186709 2.334419 8.637957 2.458081 7.062469 4.429826 6.841372 5.914022 5.869594 4.771616 8.281790 3.718026 9.259623 1.502035 10.423912 0.000000 3.622595 10.264885 2.941242 9.552444 5.715975 8.258127 7.177378 5.830450 8.183286 7.020967 4.878923 9.488860 2.503069 10.204785 1.533943 11.267600 0.000000 10.264325 3.623005 9.551152 2.940946 8.257703 5.715945 8.183142 7.020339 7.177480 5.830013 9.488311 4.879256 10.203844 2.503088 11.266749 1.533941 12.025312 0.000000 4.817533 11.438067 4.413626 10.591726 6.939681 9.452513 8.395212 7.115990 9.327155 8.182318 6.187205 10.593701 3.855543 11.339099 2.526919 12.460340 1.524468 13.132883 0.000000 11.437488 4.817784 10.590498 4.413483 9.452061 6.939587 9.326941 8.181699 8.395224 7.115568 10.593120 6.187419 11.338189 3.855557 12.459524 2.526919 13.132900 1.524467 14.287206 0.000000 2.422392 5.694781 3.715506 5.846305 1.120028 3.353576 2.175521 2.173705 2.788274 2.774586 2.157976 4.541652 3.258279 6.193270 4.123246 7.492907 5.545665 8.586805 6.591421 9.882915 0.000000 5.694847 2.422309 5.846136 3.715797 3.353584 1.120032 2.788274 2.774588 2.175520 2.173705 4.541664 2.157973 6.193217 3.258436 7.492912 4.123331 8.587178 5.545562 9.883307 6.591244 4.022758 0.000000 4.145969 4.948926 5.010043 6.096524 2.183531 2.822231 1.106880 2.816906 2.174530 3.386180 2.754262 4.225616 5.055699 5.833383 6.371944 6.722113 7.550755 8.142296 8.872012 9.149414 3.097988 2.615100 0.000000 3.791926 5.789298 5.361257 6.824332 2.185536 3.492075 1.106155 3.493181 2.171270 3.958119 2.762602 4.690634 4.997015 6.735407 6.025618 7.842154 7.398346 9.190735 8.533248 10.346930 2.504149 3.797051 1.770968 0.000000 3.040860 5.332468 2.420457 4.884886 2.183917 3.495200 3.494748 1.108814 3.970582 2.180845 2.771667 4.712260 2.844335 5.343886 4.024753 6.429361 4.955611 7.369680 6.218914 8.532687 2.510339 3.785545 3.823336 4.341798 0.000000 3.758852 4.609610 3.346585 4.808523 2.186032 2.811906 2.819552 1.106773 3.380862 2.175678 2.773577 4.224673 3.914589 4.858034 5.328102 5.719141 6.219513 6.903967 7.612608 7.910698 3.099197 2.596267 2.655878 3.831178 1.760007 0.000000 4.948990 4.145965 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11.459969 4.266662 12.053539 2.822912 12.870595 2.201737 13.541290 1.106441 10.086064 7.330085 9.921818 10.900801 8.767527 8.552773 9.089244 9.115876 6.414168 7.542069 11.098136 12.012990 6.862025 6.708522 11.288509 12.755170 3.105254 2.669905 13.705472 12.301065 2.558175 3.115378 14.222133 14.205097 12.856432 1.785935 0.000000 10.614734 5.200532 10.294697 4.749170 9.312351 7.239514 9.625323 7.916366 8.741581 6.814106 10.470413 6.588250 10.487034 4.216127 10.902550 2.832361 11.651026 2.199115 12.184535 1.106592 9.488595 7.265925 9.709051 10.663062 7.898825 7.952164 8.935180 9.216693 5.800747 6.961128 10.495325 11.434590 7.220275 6.725437 10.057627 11.621145 2.580813 3.233457 12.555929 11.087657 3.109898 2.551550 12.841541 12.856180 11.426327 1.785852 1.786759 0.000000 0.4264443 0.1076907 0.0901150 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= 240 240 240 240 240 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 12306 LenP2D= 37426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.72D-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= 241 241 241 241 241 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -925.667849997607 -925.676158251772 -0.008308254165 -926.025956046100 -0.349797794328 -925.816321138941 0.209634907159 -926.172121791724 -0.355800652783 -926.206854843841 -0.034733052117 -926.207341889558 -0.000487045717 -926.207384928088 -0.000043038530 -926.207391286036 -0.000006357948 -926.207309663942 0.000081622094 -926.207310292431 -0.000000628489 -926.207310252024 0.000000040407 -926.207310330201 -0.000000078177 -926.207310346379 -0.000000016178 -926.207310346611 -0.000000000232 -926.207310346657 -0.000000000046 -926.207310347 16 9.224914035682e+02 -5.297070118695e+03 1.880470430578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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. 2.33546033e-04 -8.32109458e-01 1.16093943e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012946747 -0.011333948 0.009432316 -0.012944287 -0.011338629 -0.009422152 -0.027712977 0.047596983 -0.041866963 0.027698129 0.047622162 0.041846615 0.001272738 -0.003258232 -0.006253592 -0.001271329 -0.003255942 0.006255166 0.001296369 -0.004145615 0.003574569 0.003286737 0.009163865 0.005217351 -0.001297365 -0.004146856 -0.003569873 -0.003285879 0.009154206 -0.005224513 0.000841381 -0.009087800 0.001308596 -0.000839464 -0.009080925 -0.001306359 0.026692606 -0.036181152 0.036136820 -0.026678356 -0.036207003 -0.036114580 0.007702852 0.003566438 0.005275245 -0.007713755 0.003577211 -0.005268583 -0.002500540 0.006165777 -0.003743605 0.002508444 0.006159017 0.003736106 0.004947987 0.004418876 -0.000136349 -0.004944288 0.004424254 0.000132259 -0.000945662 -0.001390979 -0.006243842 0.000946313 -0.001387061 0.006247084 -0.000914196 0.001106827 -0.002064626 0.001885753 -0.000834185 0.000285117 -0.002110873 -0.002264385 -0.000064330 -0.000580719 -0.002319888 -0.001953643 0.000914591 0.001108078 0.002063809 -0.001885129 -0.000834448 -0.000285154 0.002109085 -0.002259966 0.000065688 0.000580632 -0.002317949 0.001954961 -0.002724167 0.000097926 -0.000858181 -0.005941551 -0.002074140 -0.002058455 0.005939033 -0.002077549 0.002057333 0.002722454 0.000097917 0.000853845 -0.000047436 0.001674295 -0.002362767 -0.004458879 0.002313704 -0.003110422 0.000050548 0.001672420 0.002360202 0.004458933 0.002312246 0.003103045 -0.000411067 -0.000864301 0.000980625 0.001058904 -0.002702779 0.001089843 0.000411010 -0.000864824 -0.000981014 -0.001061347 -0.002703646 -0.001085695 0.003385684 0.004161229 -0.001811386 0.003696941 -0.005476000 0.001406351 -0.003783575 0.001667494 0.005250396 -0.003382222 0.004166116 0.001805045 -0.003701708 -0.005476119 -0.001397737 0.003782901 0.001657280 -0.005254566 0.047622162 0.011359787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.227605187600 -926.227617538155 -0.000012350554 -926.227617546951 -0.000000008797 -926.227617551762 -0.000000004810 -926.227617555818 -0.000000004056 -926.227617556615 -0.000000000798 -926.227617556660 -0.000000000045 -926.227617557 7 9.215707980807e+02 -5.253613671428e+03 1.859204915919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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 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 -18.799635 -18.799633 -18.756302 -18.756300 -10.023973 -10.023971 -9.947182 -9.947180 -9.909676 -9.909675 -9.906222 -9.906219 -9.900506 -9.900424 -9.895655 -9.895653 -9.889427 -9.889347 -9.884652 -9.884651 -0.999610 -0.999607 -0.924631 -0.924591 -0.766648 -0.728951 -0.723340 -0.710662 -0.672297 -0.667446 -0.648400 -0.626922 -0.597669 -0.554879 -0.548108 -0.535198 -0.521975 -0.502780 -0.494187 -0.488052 -0.449002 -0.442576 -0.435831 -0.428534 -0.426115 -0.408370 -0.405860 -0.402289 -0.399322 -0.386116 -0.383429 -0.376709 -0.372265 -0.369919 -0.359563 -0.355157 -0.348215 -0.336163 -0.330539 -0.322737 -0.321350 -0.317165 -0.310009 -0.305315 -0.302906 -0.298543 -0.298120 -0.291113 -0.289252 -0.286915 -0.285891 -0.281682 -0.273558 -0.261100 -0.249382 -0.243601 -0.224890 -0.224613 -0.041367 -0.041266 0.045046 0.061750 0.076851 0.081067 0.089399 0.090018 0.097337 0.104233 0.105635 0.109102 0.116196 0.122144 0.125876 0.134568 0.135246 0.137500 0.139624 0.142081 0.152402 0.153123 0.159305 0.160903 0.160948 0.167517 0.168892 0.175003 0.177036 0.178527 0.181923 0.190833 0.192463 0.193919 0.199458 0.204270 0.205181 0.211933 0.215320 0.217856 0.218996 0.222177 0.226978 0.233318 0.233793 0.242819 0.245297 0.255071 0.256903 0.269393 0.270091 0.275522 0.276664 0.283550 0.289769 0.292403 0.295228 0.301449 0.309849 0.310101 0.318317 0.327384 0.329466 0.332879 0.338234 0.355629 0.364296 0.367513 0.371314 0.381757 0.389983 0.392378 0.395810 0.402602 0.410151 0.428103 0.432051 0.446008 0.454300 0.459492 0.467887 0.474772 0.483146 0.488065 0.491389 0.494149 0.499734 0.513403 0.527306 0.532662 0.549152 0.550385 0.612253 0.640140 0.643815 0.658882 0.675225 0.686437 0.688793 0.723707 0.724668 0.751059 0.768745 0.798521 0.799911 0.813577 0.847394 0.847517 0.859062 0.865791 0.874534 0.879464 0.917046 0.918903 0.932879 0.949278 0.950438 0.956482 0.964467 0.975943 0.998659 0.999963 1.018116 1.022226 1.024708 1.037007 1.039425 1.050523 1.054735 1.075187 1.079370 1.093924 1.106185 1.106217 1.132925 1.138431 1.142822 1.147376 1.172245 1.179210 1.179864 1.204076 1.215214 1.216395 1.232253 1.248849 1.254170 1.281639 1.288135 1.407071 1.410422 1.448664 1.471923 1.505837 1.698236 1.701444 1.758423 1.766466 22.392107 22.395239 22.452829 22.537711 22.546062 22.546206 22.602331 22.606271 22.629970 22.631708 22.643748 22.658387 22.660271 22.671562 22.687828 22.713588 41.524546 41.535972 41.551760 41.552377 29.115676 29.115715 29.116931 29.116953 15.957420 15.957470 15.957766 15.957998 15.956034 15.956043 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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|48 H 1S|2S 1.13242 0.85926 0.95006 0.90484 1.18644 1.03658 1.18847 0.40904 0.21470 0.38533 1.13242 0.85926 0.95006 0.90485 1.18646 1.03655 1.18849 0.40904 0.21463 0.38539 1.13253 0.85915 0.97517 0.85797 1.08630 1.24042 1.05140 0.39161 0.43647 0.21656 1.13253 0.85915 0.97517 0.85798 1.08631 1.24042 1.05139 0.39160 0.43648 0.21654 1.17432 0.81413 0.72595 0.53946 0.84992 0.86535 0.90594 -0.04505 0.01322 0.13486 1.17432 0.81413 0.72595 0.53945 0.84992 0.86536 0.90594 -0.04506 0.01322 0.13486 1.17429 0.81420 0.72024 0.64849 0.86385 0.88475 0.90757 0.09281 0.15624 0.19677 1.17428 0.81418 0.72026 0.65048 0.86623 0.88722 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0.220566 0.236078 0.230196 0.240875 0.230210 0.240874 0.208926 0.229159 0.208929 0.229150 0.222703 0.209862 0.208731 0.222703 0.209860 0.208730 0.00000 -5.43789848e-05 -3.65781062e-01 1.66133789e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.9297 0.0004 0.9297 -120.4881 -110.7598 -132.4867 0.0059 13.1337 -0.0087 0.7567 10.4851 -11.2418 0.0059 13.1337 -0.0087 0.0225 -43.3994 0.0235 0.0181 22.6385 -0.0114 -0.0028 -16.5925 0.0048 14.0036 -11668.8698 -3058.7069 -497.5862 0.1039 162.1708 -0.0148 0.5025 29.7298 0.5144 -2403.6871 -2263.4271 -599.1850 0.0540 -26.3915 0.0369 0 -926.2276176 8.854E-9 2.48E-6 0.5626158,7.7953842,-8.358,0.0044164,9.7645701,-0.0064432 C01 [X(C16H28O4)] -0.0000544 -0.3657811 0.0001661 @ -0.000005068 -0.000001510 -0.000001114 -0.000001861 -0.000005416 0.000000371 -0.000001866 -0.000001109 0.000001747 0.000000768 -0.000000768 -0.000000900 0.000001457 0.000000626 -0.000001163 0.000000040 -0.000000621 0.000002568 0.000000657 0.000000444 -0.000000361 -0.000000796 -0.000003025 -0.000000467 0.000001209 0.000000889 -0.000000277 0.000002024 -0.000002865 0.000000533 0.000000651 -0.000000646 -0.000001694 0.000000207 0.000002773 0.000002652 0.000003499 0.000005016 -0.000008772 -0.000002012 0.000005426 0.000007752 -0.000001148 -0.000002130 -0.000007927 0.000001720 -0.000003473 0.000006738 -0.000002119 -0.000001360 -0.000003829 0.000001258 -0.000001245 0.000004428 0.000001348 0.000001075 -0.000003333 -0.000001068 0.000001168 0.000003295 0.000001940 0.000000692 -0.000000856 -0.000001670 0.000000342 0.000001380 -0.000000935 0.000000195 -0.000000783 0.000000005 -0.000000328 -0.000000883 0.000000900 0.000001471 -0.000000408 -0.000000858 0.000000455 -0.000001111 0.000000805 0.000000571 0.000000529 0.000000584 -0.000000444 0.000000703 0.000000233 0.000000924 0.000000996 0.000000768 0.000000964 0.000000045 -0.000000153 0.000000326 -0.000001850 -0.000000680 -0.000001994 -0.000003553 -0.000000601 0.000001326 0.000001779 0.000000249 -0.000000772 0.000002650 0.000001376 0.000000334 -0.000001892 0.000001137 0.000000569 -0.000002861 -0.000001424 0.000001175 0.000002534 -0.000000763 0.000000715 0.000003070 -0.000000215 0.000000204 -0.000005018 -0.000000456 0.000000163 -0.000004254 0.000000197 0.000000195 0.000004904 0.000000600 0.000000242 0.000004288 -0.000000310 0.000000153 -0.000005755 0.000001309 -0.000000163 -0.000005612 0.000000498 -0.000000141 -0.000004189 0.000000271 -0.000000013 0.000005855 -0.000001118 -0.000000248 0.000005708 -0.000000593 -0.000000162 0.000004336 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000238835 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000238835-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 000238835 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000009 0.000003 0.006829 0.002124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.005432e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.6103934430 256 592 256 78 78 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 48 48 48 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.494297 0.000000 2.339705 7.777031 0.000000 7.777062 2.339702 8.426382 0.000000 2.492069 5.357225 3.756316 5.938683 0.000000 5.357275 2.492027 5.938737 3.756259 3.008250 0.000000 3.847857 5.049166 4.867003 6.052423 1.551526 2.561566 0.000000 3.054811 4.474713 3.560373 5.060590 1.548108 2.559893 2.545251 0.000000 5.049230 3.847836 6.052480 4.866985 2.561589 1.551524 1.546623 2.978099 0.000000 4.474797 3.054755 5.060725 3.560250 2.559893 1.548103 2.978078 1.545784 2.545238 0.000000 1.493970 6.763311 2.801796 7.401482 1.536652 4.423277 2.521823 2.563687 3.906939 3.933978 0.000000 6.763383 1.493972 7.401535 2.801789 4.423287 1.536644 3.906925 3.933962 2.521827 2.563663 5.898834 0.000000 1.402183 7.909784 1.252493 8.255615 3.457628 5.987819 4.795937 3.486482 5.964861 4.973128 2.478666 7.410396 0.000000 7.909823 1.402182 8.255626 1.252491 5.987789 3.457597 5.964815 4.973043 4.795930 3.486427 7.410354 2.478665 8.272825 0.000000 2.399514 8.859111 2.475317 8.868629 4.639526 7.112054 6.094940 4.567383 7.153762 5.906965 3.799536 8.432387 1.520251 9.018161 0.000000 8.859193 2.399510 8.868685 2.475326 7.112065 4.639529 7.153741 5.906942 6.094951 4.567405 8.432379 3.799539 9.018207 1.520256 9.709353 0.000000 3.729882 9.996625 2.942373 10.105777 5.969826 8.343665 7.347814 5.788015 8.467221 7.155589 4.993485 9.690191 2.554065 10.160225 1.544429 10.699119 0.000000 9.996371 3.729982 10.105474 2.942284 8.343449 5.969766 8.467095 7.155272 7.347793 5.787788 9.689930 4.993554 10.159888 2.554067 10.698670 1.544419 11.691926 0.000000 4.933902 10.998774 4.436273 10.840464 7.182677 9.493282 8.637448 6.942698 9.667319 8.188760 6.317820 10.750826 3.918665 10.998396 2.558512 11.485372 1.542668 12.332290 0.000000 10.998606 4.933957 10.840239 4.436249 9.493130 7.182635 9.667216 8.188534 8.637433 6.942566 10.750627 6.317862 10.998150 3.918676 11.485032 2.558513 12.332443 1.542668 12.916558 0.000000 2.674259 5.604427 4.432464 5.778632 1.111037 3.384620 2.171195 2.170705 2.807707 2.808950 2.156103 4.573641 3.842271 6.058621 4.749937 7.294941 6.211697 8.387243 7.264124 9.624616 0.000000 5.604411 2.674193 5.778612 4.432386 3.384587 1.111037 2.807668 2.808934 2.171197 2.170707 4.573581 2.156094 6.058579 3.842213 7.294858 4.749906 8.387401 6.211634 9.624699 7.264060 4.041077 0.000000 4.165910 5.197502 4.664096 6.546322 2.184417 2.837170 1.110422 2.823462 2.180384 3.388865 2.743161 4.235818 4.874571 6.253034 6.302097 7.287342 7.392161 8.700718 8.779823 9.791526 3.088809 2.628350 0.000000 4.097086 5.970065 5.394056 6.877570 2.195598 3.519134 1.108258 3.509996 2.186023 3.983932 2.753183 4.703364 5.210684 6.883665 6.471419 8.140987 7.738585 9.413951 9.019632 10.665116 2.502721 3.815881 1.782452 0.000000 2.722128 5.124143 3.205074 5.328719 2.187454 3.514116 3.506547 1.106405 3.979225 2.182622 2.817243 4.738502 2.932247 5.365745 3.743005 6.195975 4.984171 7.315905 6.015310 8.279127 2.495841 3.816496 3.834559 4.353912 0.000000 3.401207 4.632293 3.193908 5.613552 2.178399 2.848954 2.826880 1.109644 3.399130 2.187617 2.772929 4.275668 3.517101 5.286911 4.757166 6.026394 5.757935 7.386155 7.029269 8.282027 3.085354 2.644893 2.651813 3.837359 1.777903 0.000000 5.197607 4.165919 6.546416 4.664111 2.837208 2.184417 2.180395 3.388876 1.110422 2.823432 4.235861 2.743181 6.253121 4.874594 7.287409 6.302137 8.700868 7.392156 9.791668 8.779835 2.628411 3.088811 3.093871 2.498375 4.209211 4.078428 0.000000 5.970109 4.097079 6.877595 5.394059 3.519151 2.195601 2.186024 3.983955 1.108257 3.509988 4.703364 2.753192 6.883687 5.210686 8.140993 6.471422 9.414037 7.738652 10.665189 9.019668 3.815913 2.502735 2.498360 2.516826 5.028851 4.227031 1.782454 0.000000 5.124233 2.722025 5.328888 3.204837 3.514124 2.187449 3.979220 2.182630 3.506538 1.106406 4.738531 2.817184 5.365844 2.932105 6.195994 3.742980 7.316316 4.983826 8.279410 6.015097 3.816509 2.495866 4.209224 5.028842 2.516229 2.500500 3.834521 4.353910 0.000000 4.632406 3.401225 5.613722 3.193873 2.848942 2.178396 3.399079 2.187610 2.826835 1.109645 4.275685 2.772933 5.287037 3.517139 6.026474 4.757283 7.386507 5.757777 8.282313 7.029228 2.644896 3.085359 4.078392 4.226971 2.500481 3.103535 2.651743 3.837318 1.777905 0.000000 2.123585 6.878758 2.321379 7.794592 2.197089 4.613829 2.839001 2.806977 4.260243 4.238024 1.105968 6.146098 2.521397 7.630374 4.017571 8.519969 4.948067 9.862947 6.399444 10.821577 3.092161 4.493733 2.605012 3.194101 3.146255 2.557702 4.825242 4.936417 4.899121 4.816907 0.000000 2.069049 7.475257 3.633047 8.100278 2.191990 5.036978 2.748348 3.526130 4.200563 4.746193 1.104086 6.454966 3.213228 8.172588 4.391063 9.286473 5.558916 10.532659 6.842456 11.659380 2.511928 5.243777 3.058183 2.515564 3.829644 3.789832 4.416355 4.860284 5.651977 4.972375 1.812527 0.000000 7.475320 2.069084 8.100322 3.633062 5.036991 2.191994 4.200553 4.746195 2.748347 3.526118 6.454964 1.104088 8.172623 3.213244 9.286477 4.391064 10.532887 5.559101 11.659555 6.842570 5.243828 2.511954 4.416321 4.860283 5.651965 4.972392 3.058185 2.515567 3.829616 3.789821 6.639889 6.900044 0.000000 6.878875 2.123577 7.794681 2.321357 4.613867 2.197082 4.260266 4.238000 2.839037 2.806920 6.146139 1.105966 7.630456 2.521376 8.520015 4.017549 9.863233 4.948079 10.821810 6.399448 4.493826 3.092152 4.825234 4.936465 4.899068 4.816880 2.605071 3.194148 3.146128 2.557669 6.570787 6.639936 1.812527 0.000000 2.845588 8.368413 3.000666 8.168865 4.686820 6.849441 6.211545 4.343863 7.067256 5.498896 4.194769 8.052178 2.132865 8.374595 1.110070 9.011541 2.182009 9.901061 2.763070 10.660046 4.695479 7.107066 6.500117 6.706797 3.352979 4.649430 7.135255 8.112882 5.664232 5.525835 4.500435 4.914420 8.984938 8.072139 0.000000 2.451789 9.362015 3.289347 9.244381 4.822523 7.497721 6.264488 5.038424 7.349245 6.337363 3.931925 8.795702 2.149090 9.510758 1.104515 10.321256 2.206705 11.270860 2.852288 12.148714 4.731341 7.794404 6.604123 6.475496 4.267281 5.388993 7.351359 8.331932 6.760865 6.309473 4.365317 4.279774 9.629835 8.781094 1.770625 0.000000 8.368470 2.845326 8.168816 3.000876 6.849366 4.686638 7.067060 5.498798 6.211394 4.343850 8.052066 4.194610 8.374607 2.132877 9.011586 1.110069 9.901568 2.182025 10.660499 2.763111 7.107144 4.695135 7.134935 8.112712 5.664235 5.525569 6.500088 6.706577 3.352940 4.649647 8.071929 8.984828 4.914192 4.500393 8.294524 9.698924 0.000000 9.362419 2.451900 9.244853 3.289265 7.498012 4.822744 7.349465 6.337688 6.264659 5.038726 8.796013 3.931990 9.511179 2.149081 10.321620 1.104518 11.271701 2.206697 12.149429 2.852275 7.794707 4.731613 7.351582 8.332132 6.761209 6.309813 6.604254 6.475619 4.267614 5.389287 8.781405 9.630119 4.279782 4.365268 9.699203 10.969011 1.770609 0.000000 3.904416 10.607806 3.101981 10.862170 6.246342 8.792482 7.515168 6.275139 8.768300 7.731637 5.055911 10.209079 2.828368 10.885288 2.176780 11.475976 1.107017 12.540107 2.183499 13.212555 6.543301 8.785299 7.492198 7.788247 5.605097 6.176635 9.042035 9.649684 7.987913 8.010278 4.924968 5.456431 10.980991 10.424593 3.093393 2.537715 10.705307 11.991234 0.000000 4.093100 9.663715 2.673511 9.912198 6.055388 8.157259 7.372248 5.647950 8.441226 6.985387 5.169177 9.493921 2.734636 9.845904 2.170897 10.254797 1.105274 11.279278 2.189163 11.816348 6.448752 8.081089 7.289035 7.885011 4.876805 5.442013 8.787329 9.362473 7.013289 7.348725 4.932684 5.878494 10.330656 9.763964 2.551505 3.102989 9.395207 10.772521 1.769468 0.000000 10.607566 3.904670 10.861954 3.101672 8.792314 6.246389 8.768284 7.731372 7.515243 6.274928 10.208885 5.056074 10.884984 2.828336 11.475506 2.176768 12.540079 1.107016 13.212335 2.183500 8.785122 6.543435 9.042056 9.649700 7.987501 8.010056 7.492213 7.788466 5.604778 6.176388 10.424422 10.980829 5.456786 4.924960 10.704784 11.990338 3.093400 2.537715 13.359900 12.170399 0.000000 9.663157 4.093148 9.911517 2.673544 8.156805 6.055181 8.440918 6.984771 7.372120 5.647488 9.493385 5.169223 9.845210 2.734669 10.253977 2.170897 11.278872 1.105275 11.815792 2.189160 8.080731 6.448495 8.786966 9.362232 7.012531 7.348037 7.288974 7.885007 4.876162 5.441678 9.763379 10.330182 5.878692 4.932750 9.394358 10.771310 2.551528 3.102990 12.169996 10.935321 1.769459 0.000000 5.853792 11.852786 5.057438 11.771238 8.109580 10.384896 9.522910 7.833743 10.592202 9.103611 7.174476 11.662761 4.740877 11.868652 3.521927 12.273057 2.196654 13.127012 1.104996 13.624754 8.266186 10.439156 9.579760 9.911368 6.934741 7.812945 10.776081 11.565460 9.141203 9.264087 7.137863 7.690708 12.558530 11.787048 3.788610 3.858883 11.399883 12.904306 2.522780 2.539739 14.041818 12.639158 0.000000 5.035247 11.472161 4.999576 11.201030 7.383723 9.861563 8.846712 7.331010 9.897747 8.570519 6.483697 11.110751 4.266662 11.459901 2.822906 12.053560 2.201732 12.870087 1.106439 13.540941 7.329964 10.085978 9.089176 9.115766 6.414137 7.541976 9.921756 10.900728 8.767524 8.552754 6.708546 6.861917 12.012941 11.098093 3.105217 2.669917 11.288672 12.755566 2.558163 3.115376 13.704870 12.300154 1.785936 0.000000 5.200586 10.614913 4.749043 10.295010 7.239640 9.312542 8.741672 6.814241 9.625519 7.916632 6.588272 10.470673 4.216087 10.487311 2.832345 10.902867 2.199111 11.650846 1.106591 12.184466 7.266156 9.488657 8.935180 9.216776 5.800958 6.961082 9.709344 10.663222 7.899093 7.952567 6.725411 7.220278 11.434823 10.495665 2.580752 3.233460 10.058064 11.621797 3.109895 2.551550 12.555680 11.087104 1.785853 1.786758 0.000000 11.852439 5.853886 11.770824 5.057372 10.384631 8.109512 10.592048 9.103245 9.522881 7.833499 11.662431 7.174545 11.868202 4.740883 12.272466 3.521925 13.126904 2.196655 13.624459 1.104995 10.438950 8.266113 10.775902 11.565347 9.140726 9.263674 9.579747 9.911437 6.934393 7.812774 11.786694 12.558238 7.690903 7.137877 11.399178 12.903323 3.788652 3.858869 14.041778 12.639472 2.522777 2.539734 14.337060 14.221467 12.841176 0.000000 11.472257 5.035349 11.201148 4.999493 9.861619 7.383815 9.897811 8.570549 8.846799 7.331071 11.110797 6.483766 11.459970 4.266662 12.053539 2.822911 12.870595 2.201736 13.541290 1.106441 10.086063 7.330085 9.921817 10.900800 8.767527 8.552773 9.089243 9.115875 6.414167 7.542068 11.098136 12.012990 6.862025 6.708522 11.288508 12.755170 3.105253 2.669905 13.705472 12.301065 2.558175 3.115378 14.222133 14.205097 12.856431 1.785934 0.000000 10.614734 5.200532 10.294697 4.749171 9.312351 7.239514 9.625323 7.916367 8.741581 6.814107 10.470413 6.588250 10.487035 4.216128 10.902550 2.832361 11.651026 2.199115 12.184535 1.106592 9.488595 7.265925 9.709051 10.663062 7.898825 7.952164 8.935180 9.216693 5.800747 6.961128 10.495324 11.434590 7.220275 6.725437 10.057627 11.621145 2.580813 3.233457 12.555930 11.087657 3.109898 2.551550 12.841541 12.856181 11.426327 1.785852 1.786759 0.000000 C16H28O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,15,16,7,8,9,10,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:48OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s1s3;s2s4;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4264443 0.1076907 0.0901150 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= 15576 NPrTT= 77532 LenC2= 12306 LenP2D= 37426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.72D-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= 241 241 241 241 241 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -925.692366495278 -925.861188686566 -0.168822191288 -925.947490571522 -0.086301884956 -925.179195117591 0.768295453931 -926.168005632437 -0.988810514847 -926.223533676161 -0.055528043724 -926.227714748605 -0.004181072444 -926.227865340029 -0.000150591424 -926.227881226434 -0.000015886406 -926.227620071138 0.000261155296 -926.227620466413 -0.000000395275 -926.227620439112 0.000000027301 -926.227620508680 -0.000000069568 -926.227620529910 -0.000000021230 -926.227620530176 -0.000000000266 -926.227620530272 -0.000000000097 -926.227620530306 -0.000000000033 -926.227620530 17 9.215707854175e+02 -5.253613773748e+03 1.859204974357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591086. 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.98D+02 4.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.21D+02 2.41D+00. 144 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.84D-01 3.89D-02. 144 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.36D-05 8.48D-04. 65 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.89D-09 5.71D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.26D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.49D-15 Solved reduced A of dimension 644 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.499 -0.001 195.028 0.120 0.000 153.542 259.654 -0.001 288.916 2.402 0.001 317.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3681.500S 2018-01-11T02:29:26.000+01:00 -18.79963 -18.79963 -18.75630 -18.75630 -10.02397 -10.02397 -9.94718 -9.94718 -9.90968 -9.90968 -9.90622 -9.90622 -9.90051 -9.90042 -9.89566 -9.89565 -9.88943 -9.88935 -9.88465 -9.88465 -0.99961 -0.99961 -0.92463 -0.92459 -0.76665 -0.72895 -0.72334 -0.71066 -0.67230 -0.66745 -0.64840 -0.62692 -0.59767 -0.55488 -0.54811 -0.53520 -0.52197 -0.50278 -0.49419 -0.48805 -0.44900 -0.44258 -0.43583 -0.42853 -0.42612 -0.40837 -0.40586 -0.40229 -0.39932 -0.38612 -0.38343 -0.37671 -0.37226 -0.36992 -0.35956 -0.35516 -0.34821 -0.33616 -0.33054 -0.32274 -0.32135 -0.31717 -0.31001 -0.30532 -0.30291 -0.29854 -0.29812 -0.29111 -0.28925 -0.28692 -0.28589 -0.28168 -0.27356 -0.26110 -0.24938 -0.24360 -0.22489 -0.22461 -0.04137 -0.04127 0.04505 0.06175 0.07685 0.08107 0.08940 0.09002 0.09734 0.10423 0.10563 0.10910 0.11620 0.12214 0.12588 0.13457 0.13525 0.13750 0.13962 0.14208 0.15240 0.15312 0.15930 0.16090 0.16095 0.16752 0.16889 0.17500 0.17704 0.17853 0.18192 0.19083 0.19246 0.19392 0.19946 0.20427 0.20518 0.21193 0.21532 0.21786 0.21900 0.22218 0.22698 0.23332 0.23379 0.24282 0.24530 0.25507 0.25690 0.26939 0.27009 0.27552 0.27666 0.28355 0.28977 0.29240 0.29523 0.30145 0.30985 0.31010 0.31832 0.32738 0.32947 0.33288 0.33823 0.35563 0.36430 0.36751 0.37131 0.38176 0.38998 0.39238 0.39581 0.40260 0.41015 0.42810 0.43205 0.44601 0.45430 0.45949 0.46789 0.47477 0.48315 0.48807 0.49139 0.49415 0.49973 0.51340 0.52731 0.53266 0.54915 0.55038 0.61225 0.64014 0.64381 0.65888 0.67522 0.68644 0.68879 0.72371 0.72467 0.75106 0.76875 0.79852 0.79991 0.81358 0.84739 0.84752 0.85906 0.86579 0.87453 0.87946 0.91705 0.91890 0.93288 0.94928 0.95044 0.95648 0.96447 0.97594 0.99866 0.99996 1.01811 1.02223 1.02471 1.03701 1.03942 1.05052 1.05473 1.07519 1.07937 1.09392 1.10619 1.10622 1.13292 1.13843 1.14282 1.14738 1.17224 1.17921 1.17986 1.20408 1.21521 1.21640 1.23225 1.24885 1.25417 1.28164 1.28813 1.40707 1.41042 1.44866 1.47192 1.50584 1.69824 1.70144 1.75842 1.76647 22.39211 22.39524 22.45283 22.53771 22.54606 22.54621 22.60233 22.60627 22.62997 22.63171 22.64375 22.65839 22.66027 22.67156 22.68783 22.71359 41.52455 41.53597 41.55176 41.55238 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267145 -0.267143 -0.247575 -0.247573 0.021895 0.021903 -0.459207 -0.445741 -0.459210 -0.445735 -0.382606 -0.382607 0.260366 0.260354 -0.487885 -0.487892 -0.349979 -0.349966 -0.683337 -0.683340 0.216463 0.216465 0.202745 0.201104 0.210092 0.203706 0.202745 0.201103 0.210095 0.203702 0.236079 0.220566 0.220567 0.236080 0.230198 0.240876 0.230212 0.240875 0.208926 0.229159 0.208929 0.229150 0.222703 0.209862 0.208731 0.222703 0.209859 0.208730 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 O O O O C C C C C C C C C C C C C C C C -0.267145 -0.267143 -0.247575 -0.247573 0.238358 0.238368 -0.055359 -0.031943 -0.055361 -0.031938 0.074040 0.074039 0.260366 0.260354 -0.016810 -0.016805 0.088106 0.088113 -0.042042 -0.042048 0.00000 5.10713583e-05 -3.65781645e-01 -2.01850875e-05 2.05499211e+02 -1.16068607e-03 1.95027780e+02 1.20133711e-01 -2.47717378e-04 1.53542377e+02 -7.3080 -0.0002 0.0001 0.0007 6.6426 7.3342 16.9742 27.1071 28.3559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9654 26.7561 28.1692 33.0295 37.6760 47.7236 49.0770 55.3702 81.2912 84.0562 89.7757 141.8570 165.2172 173.9243 206.4794 222.6641 228.9866 236.7348 241.2348 241.8384 282.8809 307.2888 312.2397 335.3777 352.4794 388.3198 411.0328 435.8158 442.6386 506.1143 508.1266 551.4416 562.0618 583.0794 664.5106 666.8086 739.3343 739.4103 767.5206 783.7737 823.7178 829.2796 836.4054 867.8455 868.7900 887.0705 891.0132 891.1538 915.4088 936.9829 945.1465 949.9483 979.0683 1003.3673 1032.4797 1056.7799 1056.8633 1060.9532 1073.8743 1085.7483 1087.3572 1109.4143 1109.6044 1112.4713 1119.1679 1138.0853 1138.3352 1154.4389 1160.5745 1210.5593 1212.0736 1221.2547 1221.4397 1240.4399 1245.6155 1272.4492 1275.4077 1276.9364 1280.4065 1286.6662 1298.7631 1298.9026 1313.9539 1320.7799 1340.8728 1342.8764 1351.3863 1352.3193 1361.9002 1364.9808 1365.8145 1373.5065 1394.0750 1394.0863 1443.1606 1443.1871 1455.0878 1456.5351 1460.8099 1461.0462 1469.7934 1474.3067 1475.3809 1475.4087 1480.5656 1480.5692 1486.7345 1486.7466 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