Gaussian 09 GINC-KIMIK2068 CBGUSER 000173169 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2775999999998 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17424.inp" -scrdir="/scratch/" chk=000173169.chk nprocshared=4 mem=3800MB #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 000173169 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 4 5 4 8 10 5 9 11 28 29 30 31 12 14 16 13 15 17 14 32 15 33 16 34 17 35 18 20 19 21 36 37 38 39 22 40 23 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.4223 1.4208 1.4912 1.395 1.395 1.5004 1.3904 1.3904 1.0974 1.0974 1.0974 1.0973 1.4469 1.3947 1.395 1.447 1.3949 1.3949 1.3947 1.0869 1.3949 1.0865 1.3949 1.0869 1.3949 1.0866 1.3949 1.395 1.3948 1.395 1.0875 1.0875 1.0875 1.0875 1.3949 1.0874 1.3949 1.0875 1.3949 1.0876 1.3948 1.0875 1.3948 1.086 1.3947 1.0861 1.3949 1.0861 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 5 5 9 1 1 1 2 2 28 1 1 1 3 3 30 12 12 14 13 13 15 2 2 14 3 3 15 2 2 16 3 3 17 6 6 18 7 7 19 6 6 8 7 7 9 6 6 10 7 7 11 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 8 10 10 9 11 11 2 28 29 28 29 29 3 30 31 30 31 31 14 16 16 15 17 17 14 32 32 15 33 33 16 34 34 17 35 35 18 20 20 19 21 21 8 36 36 9 37 37 10 38 38 11 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 111.5041 120.0252 119.9908 119.9839 119.6946 119.6624 120.643 109.4003 109.8924 109.8878 110.1732 110.1705 107.2933 109.0559 110.0478 110.0509 110.1109 110.1069 107.4566 120.0174 119.9801 120.0025 120.007 119.9915 120.0014 120.0134 120.6785 119.3079 119.687 120.9158 119.397 120.0026 120.6885 119.3087 119.67 120.9273 119.4025 119.9947 120.0073 119.998 119.992 120.0055 120.0025 120.0018 120.9406 119.0577 119.9912 120.9418 119.067 119.9958 120.9501 119.0542 120.0074 120.9399 119.0527 120.0007 120.9499 119.0494 120.0031 120.9548 119.0421 119.9955 120.9495 119.055 119.992 120.9525 119.0555 120.0017 120.0061 119.9921 119.995 120.0105 119.9945 120.0024 120.0051 119.9925 120.0019 120.0087 119.9894 120.0016 119.9996 119.9988 120.0056 119.9984 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 8 8 8 10 10 10 4 4 10 10 4 4 8 8 9 9 9 11 11 11 5 5 11 11 5 5 9 9 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 2 2 32 32 3 3 33 33 2 2 34 34 3 3 35 35 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 5 5 5 4 4 4 4 4 4 8 8 8 8 10 10 10 10 5 5 5 5 5 5 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 2 28 29 3 30 31 1 28 29 1 28 29 14 32 14 32 16 34 16 34 1 30 31 1 30 31 15 33 15 33 17 35 17 35 18 20 18 20 8 36 8 36 10 38 10 38 19 21 19 21 9 37 9 37 11 39 11 39 6 36 6 36 7 37 7 37 6 38 6 38 7 39 7 39 22 40 22 40 24 42 24 42 23 41 23 41 25 43 25 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 179.9956 58.9148 -58.9297 179.9957 59.1127 -59.1244 90.0047 -149.0848 -30.8982 -89.9875 30.9229 149.1095 -179.9763 -0.1201 0.0159 179.8721 179.9848 0.1219 -0.0075 -179.8704 90.008 -149.1476 -30.8376 -89.9868 30.8575 149.1675 -179.9732 -0.133 0.0216 179.8618 179.9799 0.1223 -0.015 -179.8725 -89.9707 90.0065 90.0524 -89.9705 -179.9674 0.0525 0.0095 -179.9706 179.9759 -0.0579 -0.001 179.9652 -89.9725 90.0044 90.0535 -89.9695 -179.9635 0.054 0.0104 -179.9721 179.9702 -0.0536 -0.0038 179.9724 -0.0169 179.9635 -179.8751 0.1053 -0.0192 179.9636 -179.8619 0.121 0.0 -179.9668 179.8648 -0.102 0.006 -179.9707 179.8657 -0.1109 179.9819 -0.0163 0.0047 -179.9935 -179.9819 0.0171 -0.0047 179.9943 179.9959 -0.0166 0.019 -179.9935 -179.9817 0.0187 -0.0047 179.9957 0.0 -179.9993 179.9982 -0.0011 -0.019 179.9959 179.9933 0.0082 0.0 -179.9993 -179.999 0.0016 -0.0095 -179.9993 179.9901 0.0003 -0.0047 -179.9953 179.9946 0.0041 0.0047 -179.9858 179.9899 -0.0007 0.0047 179.9953 -179.9959 -0.0054 0.0095 180.0 179.9993 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 15176 LenP2D= 46217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00700 0.00747 0.00871 0.01407 0.01468 0.01614 0.01631 0.01925 0.01937 0.01940 0.01994 0.02096 0.02138 0.02151 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.02160 0.02160 0.02163 0.02168 0.02171 0.02181 0.02197 0.02210 0.02288 0.02369 0.06243 0.06526 0.06579 0.07368 0.11339 0.11492 0.12839 0.13756 0.13876 0.15892 0.15991 0.15991 0.15993 0.15993 0.15994 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16026 0.16544 0.20487 0.21947 0.22000 0.22001 0.22001 0.22005 0.22014 0.22115 0.22797 0.22907 0.23106 0.23466 0.23645 0.23821 0.23982 0.24932 0.24999 0.25000 0.25000 0.25067 0.26451 0.31079 0.32645 0.33349 0.33972 0.33974 0.33978 0.34746 0.35098 0.35098 0.35100 0.35102 0.35104 0.35108 0.35113 0.35166 0.35177 0.35191 0.35217 0.35267 0.35268 0.35271 0.35274 0.35285 0.35346 0.36413 0.38379 0.38653 0.42121 0.42156 0.42161 0.42201 0.42251 0.42439 0.42507 0.42795 0.45417 0.46183 0.46386 0.46467 0.46472 0.46476 0.46476 0.46479 0.46486 0.46491 0.46494 0.46525 0.46554 0.47132 0.47327 0.47892 0.53182 RFO step: Lambda=-8.92619458D-08. 1 2 3 0.00209832 0.00000411 0.00000000 0.00000053 0.00000002 0.00000002 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 R52 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 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 2.80244 2.80247 2.85360 2.67664 2.67799 2.85350 2.67663 2.67804 2.10360 2.10268 2.10364 2.10267 2.81833 2.68713 2.68855 2.81832 2.68713 2.68860 2.66359 2.07260 2.66357 2.07262 2.66147 2.07213 2.66140 2.07213 2.68831 2.68852 2.68833 2.68853 2.07073 2.07072 2.07075 2.07075 2.66687 2.07117 2.66686 2.07116 2.66641 2.07118 2.66640 2.07117 2.67288 2.07095 2.67288 2.07095 2.67255 2.07099 2.67255 2.07099 2.07044 2.07044 1.93310 2.11189 2.10640 2.06485 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0.00020 0.00007 0.00017 0.00004 -0.00014 -0.00032 -0.00011 -0.00030 0.00021 0.00016 0.00012 0.00007 -0.00020 -0.00027 -0.00011 -0.00019 -0.00010 -0.00005 0.00003 0.00009 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00016 0.00015 0.00000 -0.00001 0.00008 0.00006 -0.00004 -0.00002 -0.00010 -0.00008 -0.00010 -0.00008 -0.00009 -0.00006 0.00011 0.00008 0.00011 0.00009 0.00011 0.00008 0.00012 0.00009 2.80257 2.80259 2.85357 2.67657 2.67801 2.85354 2.67655 2.67804 2.10362 2.10269 2.10364 2.10267 2.81837 2.68716 2.68867 2.81835 2.68714 2.68870 2.66365 2.07258 2.66367 2.07258 2.66149 2.07211 2.66146 2.07210 2.68838 2.68857 2.68838 2.68857 2.07071 2.07071 2.07071 2.07072 2.66688 2.07115 2.66687 2.07115 2.66644 2.07116 2.66644 2.07115 2.67289 2.07094 2.67289 2.07093 2.67257 2.07097 2.67257 2.07097 2.07046 2.07046 1.93332 2.11193 2.10622 2.06500 2.11198 2.10618 2.06498 1.89334 1.90466 1.90821 1.93521 1.93580 1.88635 1.89335 1.90458 1.90828 1.93527 1.93576 1.88632 2.11450 2.11213 2.05655 2.11450 2.11216 2.05651 2.11054 2.08454 2.08810 2.11056 2.08455 2.08808 2.11011 2.08331 2.08960 2.11011 2.08328 2.08963 2.11352 2.10913 2.06054 2.11352 2.10916 2.06051 2.11173 2.08573 2.08518 2.11174 2.08576 2.08515 2.11244 2.08521 2.08513 2.11246 2.08522 2.08510 2.11168 2.08549 2.08551 2.11170 2.08551 2.08547 2.11232 2.08582 2.08459 2.11233 2.08584 2.08456 2.09963 2.08876 2.09475 2.09963 2.08875 2.09476 2.09921 2.08931 2.09462 2.09922 2.08930 2.09463 2.08300 2.09996 2.10023 2.08298 2.09997 2.10023 3.10519 0.99494 -1.06491 3.10515 0.99487 -1.06494 1.66090 -2.53103 -0.43508 -1.47034 0.62092 2.71686 -3.13206 0.01297 -0.00058 -3.13873 3.13048 0.00835 -0.00103 -3.12317 1.66478 -2.52721 -0.43128 -1.46656 0.62464 2.72056 -3.13218 0.01284 -0.00061 -3.13877 3.13057 0.00848 -0.00104 -3.12313 -0.59183 2.54960 2.55439 -0.58737 -3.13419 -0.02798 0.00292 3.10914 3.13258 -0.03989 -0.00454 3.10618 -0.59148 2.54988 2.55473 -0.58709 -3.13419 -0.02796 0.00293 3.10916 3.13255 -0.03988 -0.00458 3.10617 -0.00041 -3.10663 3.13773 0.03151 -0.00038 -3.10662 3.13777 0.03153 0.00368 -3.10705 3.12574 0.01502 0.00371 -3.10704 3.12573 0.01498 3.14136 -0.03451 -0.00007 3.10724 3.14110 -0.03310 -0.00065 3.10834 3.14126 -0.03459 -0.00011 3.10722 3.14118 -0.03303 -0.00063 3.10834 0.00055 3.13136 -3.10676 0.02405 0.00057 3.13138 -3.10676 0.02404 0.00089 3.13238 -3.10812 0.02337 0.00092 3.13240 -3.10808 0.02340 -0.00031 3.14106 -3.13108 0.01028 -0.00029 3.14105 -3.13106 0.01029 -0.00040 3.14142 -3.13186 0.00996 -0.00044 3.14139 -3.13189 0.00995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.006279 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.400466e-07 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 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 4 5 4 8 10 5 9 11 28 29 30 31 12 14 16 13 15 17 14 32 15 33 16 34 17 35 18 20 19 21 36 37 38 39 22 40 23 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.483 1.483 1.5101 1.4164 1.4171 1.51 1.4164 1.4172 1.1132 1.1127 1.1132 1.1127 1.4914 1.422 1.4227 1.4914 1.422 1.4227 1.4095 1.0968 1.4095 1.0968 1.4084 1.0965 1.4084 1.0965 1.4226 1.4227 1.4226 1.4227 1.0958 1.0958 1.0958 1.0958 1.4112 1.096 1.4112 1.096 1.411 1.096 1.411 1.096 1.4144 1.0959 1.4144 1.0959 1.4143 1.0959 1.4143 1.0959 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 5 5 9 1 1 1 2 2 28 1 1 1 3 3 30 12 12 14 13 13 15 2 2 14 3 3 15 2 2 16 3 3 17 6 6 18 7 7 19 6 6 8 7 7 9 6 6 10 7 7 11 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 8 10 10 9 11 11 2 28 29 28 29 29 3 30 31 30 31 31 14 16 16 15 17 17 14 32 32 15 33 33 16 34 34 17 35 35 18 20 20 19 21 21 8 36 36 9 37 37 10 38 38 11 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 110.7586 121.0022 120.6881 118.3073 121.0078 120.6878 118.302 108.4805 109.1273 109.3352 110.8797 110.9099 108.0814 108.4833 109.1205 109.337 110.8855 110.9098 108.0777 121.1506 121.0183 117.8305 121.1512 121.0226 117.8257 120.9294 119.4359 119.6344 120.9326 119.4337 119.6334 120.9046 119.3684 119.7177 120.9069 119.364 119.7198 121.0972 120.8426 118.0603 121.0977 120.8464 118.0559 120.9929 119.5083 119.468 120.9949 119.5099 119.4644 121.0348 119.478 119.464 121.0375 119.4791 119.4602 120.991 119.4907 119.4896 120.9937 119.4923 119.4853 121.0252 119.5077 119.4413 121.0273 119.5093 119.4374 120.3014 119.6662 120.0295 120.3018 119.6658 120.0296 120.2802 119.6959 120.0213 120.2812 119.6951 120.0212 119.342 120.3223 120.3357 119.34 120.3236 120.3364 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 8 8 8 10 10 10 4 4 10 10 4 4 8 8 9 9 9 11 11 11 5 5 11 11 5 5 9 9 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 2 2 32 32 3 3 33 33 2 2 34 34 3 3 35 35 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 5 5 5 4 4 4 4 4 4 8 8 8 8 10 10 10 10 5 5 5 5 5 5 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 2 28 29 3 30 31 1 28 29 1 28 29 14 32 14 32 16 34 16 34 1 30 31 1 30 31 15 33 15 33 17 35 17 35 18 20 18 20 8 36 8 36 10 38 10 38 19 21 19 21 9 37 9 37 11 39 11 39 6 36 6 36 7 37 7 37 6 38 6 38 7 39 7 39 22 40 22 40 24 42 24 42 23 41 23 41 25 43 25 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 178.0129 57.1053 -60.918 178.0139 57.1016 -60.9144 95.0925 -145.0889 -25.0001 -84.3328 35.4859 155.5746 -179.4735 0.7204 -0.0349 -179.841 179.3848 0.4986 -0.0556 -178.9419 95.3109 -144.8735 -24.7856 -84.119 35.6965 155.7844 -179.4823 0.7127 -0.0391 -179.844 179.3935 0.5055 -0.0516 -178.9397 -33.9078 146.0815 146.3691 -33.6417 -179.5583 -1.5866 0.1734 178.1451 179.4681 -2.2918 -0.264 177.9761 -33.8688 146.1128 146.4077 -33.6107 -179.5587 -1.5901 0.1733 178.142 179.4684 -2.2941 -0.264 177.9735 -0.0268 -177.9993 179.7789 1.8064 -0.0245 -177.9941 179.78 1.8105 0.2097 -178.0306 179.0921 0.8518 0.2077 -178.0302 179.0919 0.854 179.9756 -1.9813 -0.0139 178.0292 179.9797 -1.8778 -0.0307 178.1118 179.9691 -1.9911 -0.013 178.0268 179.9879 -1.8766 -0.0301 178.1055 0.0369 179.4163 -178.0062 1.3732 0.0337 179.4162 -178.0063 1.3763 0.0526 179.4742 -178.0911 1.3306 0.0527 179.474 -178.0842 1.3372 -0.0151 179.9707 -179.3923 0.5936 -0.0112 179.9734 -179.3915 0.5931 -0.0291 179.9851 -179.4489 0.5653 -0.0314 179.9839 -179.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2775999999998 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378173 0.000000 2.379452 4.754201 0.000000 1.422290 1.491233 3.664738 0.000000 1.420775 3.659283 1.500402 2.350105 0.000000 4.939067 2.789897 7.190446 4.281130 6.328606 0.000000 4.931187 7.181646 2.780737 6.323593 4.281139 9.230000 0.000000 3.216124 1.395009 5.466567 2.500339 4.478897 2.415745 7.745101 0.000000 3.209567 5.458834 1.390398 4.475217 2.500256 7.747125 2.415885 6.346485 0.000000 3.215503 1.394973 5.465855 2.499875 4.478157 2.416108 7.744638 2.416000 5.868001 0.000000 3.208961 5.458128 1.390393 4.474506 2.499844 7.746615 2.416097 5.868001 2.416000 6.345321 0.000000 6.343872 4.236830 8.539800 5.728063 7.746635 1.446933 10.428994 3.739610 9.045638 3.739684 9.045315 0.000000 6.335817 8.530719 4.227700 7.741193 5.728102 10.428014 1.446963 9.042764 3.739736 9.042465 3.739754 11.555800 0.000000 4.439734 2.416129 6.665615 3.781930 5.778296 1.394730 8.763030 1.394708 7.442041 2.789794 7.038443 2.461307 9.987577 0.000000 4.432423 6.657286 2.408307 5.773800 3.782033 8.763741 1.394870 7.440771 1.394878 7.037077 2.789936 9.989229 2.461325 8.461844 0.000000 4.439480 2.416175 6.665269 3.781761 5.777934 1.394992 8.762878 2.789669 7.038682 1.394949 7.441294 2.461070 9.987567 2.416000 8.109400 0.000000 4.431932 6.656710 2.408114 5.773216 3.781647 8.763337 1.394867 7.037106 2.789587 7.439782 1.394898 9.988997 2.461129 8.109200 2.416000 8.461253 0.000000 6.899299 5.080173 8.904003 6.538230 8.319895 2.461198 10.479512 4.568049 9.320217 4.568454 9.319809 1.394932 11.482062 3.315653 10.107925 3.315966 10.107621 0.000000 6.890705 8.894271 5.071212 8.312677 6.538175 10.476853 2.461101 9.315512 4.568076 9.315116 4.568458 11.480531 1.394827 10.104555 3.315540 10.104443 3.315948 11.238900 0.000000 7.353963 5.079965 9.641005 6.538063 8.715106 2.461420 11.676568 4.568144 10.184044 4.567988 10.183827 1.395007 12.847093 3.316156 11.201195 3.315565 11.201059 2.416134 12.823752 0.000000 7.346348 9.632307 5.071005 8.710980 6.538013 11.676213 2.461383 10.182103 4.568160 10.181902 4.567970 12.847559 1.394960 11.200257 3.316069 11.200341 3.315587 12.825602 2.416056 14.114800 0.000000 8.294015 6.443605 10.278781 7.913322 9.714531 3.739780 11.766584 5.884914 10.667631 5.885288 10.667281 2.416101 12.714078 4.568113 11.412069 4.568343 11.411823 1.394931 12.388169 2.789874 14.074709 0.000000 8.285363 10.268910 6.434513 9.707226 7.913232 11.763256 3.739677 10.662447 5.884959 10.662161 5.885218 12.711792 2.415994 11.408068 4.568026 11.408054 4.568267 12.387232 1.394880 14.072203 2.789863 13.480800 0.000000 8.675840 6.443404 10.923352 7.913151 10.055025 3.739879 12.844158 5.884951 11.430006 5.884888 11.429820 2.416085 13.959056 4.568437 12.390720 4.568010 12.390618 2.789791 13.841952 1.394910 15.258644 2.415994 15.043673 0.000000 8.667890 10.914273 6.434234 10.050305 7.912991 12.842929 3.739725 11.427267 5.884847 11.427080 5.884785 13.958643 2.415906 12.388934 4.568205 12.389030 4.567959 13.842819 2.789657 15.257867 1.394800 15.045244 2.415996 16.356500 0.000000 9.089806 7.026672 11.210307 8.517904 10.502969 4.236774 12.885126 6.443184 11.648427 6.443334 11.648189 2.789841 13.897988 5.079956 12.486517 5.079844 12.486374 2.415985 13.642124 2.416113 15.240074 1.394784 14.770355 1.394943 16.257680 0.000000 9.081341 11.200668 7.017320 10.496776 8.517723 12.882536 4.236583 11.644201 6.443100 11.643995 6.443191 13.896306 2.789621 12.483326 5.079731 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3.434393 8.292931 6.357556 6.439239 4.079681 6.015195 4.606689 9.156479 7.097238 9.038138 7.272297 10.534345 8.493286 10.431311 8.640204 11.119749 9.188972 2.430405 3.074888 1.801664 0.000000 3.457871 2.176250 5.563945 2.754211 4.580200 3.452946 7.894789 1.096773 6.693314 3.428694 5.729887 4.708579 9.229317 2.172196 7.759503 3.909183 6.942480 5.096963 10.032476 5.887777 9.918588 6.469010 11.333206 7.109365 11.232000 7.365817 11.890755 3.722447 2.465275 4.421580 5.228347 0.000000 3.461254 5.568273 2.176230 4.582866 2.754255 7.900490 3.452953 6.695586 1.096781 5.737498 3.428659 9.235393 4.708567 7.762811 2.172183 6.950298 3.909132 10.036597 5.096751 9.926671 5.887961 11.337730 6.468799 11.240012 7.109477 11.897082 7.365776 4.423586 5.229798 3.721233 2.463955 6.917651 0.000000 3.271869 2.175958 5.329321 2.747087 4.384485 3.453445 7.635566 3.427833 5.601278 1.096526 6.356695 4.707346 8.967402 3.909567 6.785629 2.171881 7.420539 5.892401 9.290825 5.085629 10.122948 7.110476 10.650192 6.456944 11.383672 7.359748 11.629931 2.541658 3.773049 5.071887 4.232511 4.336883 5.146289 0.000000 3.268311 5.324821 2.175933 4.381698 2.746998 7.629235 3.453480 5.593360 3.427771 6.354186 1.096527 8.960628 4.707408 6.777359 3.909525 7.416831 2.171873 9.282527 5.892631 10.117263 5.085658 10.641844 7.110736 11.377570 6.457045 11.622579 7.359979 5.070312 4.230706 2.543584 3.773866 5.136406 4.336829 6.514682 0.000000 5.383477 3.444898 7.582850 4.715949 6.736664 2.181213 9.634667 2.169578 8.526261 3.908519 7.747066 2.752338 10.852687 1.095781 9.489434 3.433100 8.792867 2.779808 11.461338 4.053699 11.616386 4.070072 12.694509 5.027922 12.834237 5.042251 13.343005 5.519960 4.765216 6.783937 7.314782 2.491063 8.677214 5.005021 7.242671 0.000000 5.385726 7.586135 3.444886 6.738518 4.715921 9.639444 2.181224 8.526851 2.169528 7.754251 3.908472 10.857959 2.752370 9.491072 1.095777 8.800423 3.433083 11.464068 2.779509 11.624332 4.053940 12.697750 4.069832 12.842181 5.028083 13.348702 5.042233 6.785297 7.315792 5.519078 4.764461 8.675038 2.490981 7.252543 5.004975 10.308914 0.000000 5.252772 3.444479 7.393159 4.711512 6.594138 2.181568 9.394164 3.907827 7.675192 2.168536 8.200666 2.750019 10.598413 3.432753 8.682816 1.095793 9.149227 4.052031 10.781842 2.771004 11.760400 5.022688 12.050820 4.059332 12.934002 5.033436 13.074737 4.807762 5.560449 7.218705 6.631717 5.004579 7.321507 2.491002 8.260178 4.345035 9.114109 0.000000 5.250613 7.389992 3.444468 6.592315 4.711418 9.389062 2.181602 7.668053 3.907766 8.200138 2.168464 10.592715 2.750147 8.675137 3.432731 9.147485 1.095792 10.773681 4.052415 11.756460 2.770973 12.042517 5.023116 12.929473 4.059460 13.068169 5.033791 7.217634 6.630552 4.808756 5.560947 7.311963 5.004526 8.262637 2.490940 9.104132 4.345059 9.857809 0.000000 6.817285 5.055428 8.845836 6.451402 8.263005 2.751732 10.459764 4.072023 9.588706 5.027231 8.952864 2.181773 11.499409 2.781026 10.355961 4.054450 9.767102 1.096014 11.893106 3.435773 12.316360 2.171564 13.008974 3.915145 13.396697 3.439377 13.727428 7.225179 6.739841 8.510096 8.860377 4.569742 9.746502 6.027714 8.582394 2.305264 11.067223 4.546846 10.019497 0.000000 6.819300 8.848948 5.055545 8.264804 6.451526 10.464404 2.751780 9.589171 4.071846 8.959746 5.027468 11.504593 2.181798 10.357393 2.780763 9.774498 4.054756 11.895635 1.096011 12.324319 3.435753 13.012022 2.171507 13.404710 3.915101 13.733093 3.439338 8.510897 8.862039 7.225331 6.738710 9.744253 4.569398 8.591723 6.028054 11.066905 2.304663 10.029399 4.547332 11.428329 0.000000 7.222089 5.035656 9.501298 6.431056 8.589835 2.746876 11.571356 5.013225 9.900477 4.050984 10.219892 2.182060 12.775384 4.047878 10.928366 2.767783 11.216881 3.435891 12.984416 1.096020 13.887950 3.914517 14.231303 2.170826 15.060401 3.438525 15.227504 6.548523 7.054197 9.059109 8.651292 6.017003 9.569452 4.551029 10.135242 4.545951 11.394306 2.293958 11.845654 4.346848 12.250648 0.000000 7.220807 9.499121 5.035926 8.588670 6.431238 11.567505 2.746983 9.893899 5.013542 10.221043 4.051024 12.770954 2.182077 10.921352 4.048188 11.216933 2.767733 12.976902 3.435870 13.885853 1.096014 14.223618 3.914483 15.057669 2.170775 15.222134 3.438496 9.059030 8.650030 6.548783 7.055509 9.559974 6.017394 10.139843 4.550990 11.384559 4.546369 11.847946 2.293623 12.240907 4.346869 13.928456 0.000000 9.236948 7.380663 11.253831 8.835567 10.700942 4.709608 12.720818 6.470311 11.904352 7.111914 11.367027 3.454256 13.666722 5.098027 12.608980 5.892610 12.100007 2.173376 13.932573 3.914705 14.498585 1.095898 14.964247 3.437002 15.492348 2.180150 15.718963 9.518474 9.156332 10.986903 11.247146 6.990499 12.012450 8.022829 11.026752 4.569131 13.244381 6.023952 12.317355 2.493294 13.419499 5.010406 14.491265 0.000000 9.238486 11.256375 7.380724 10.702362 8.835610 12.724768 4.709611 11.903924 6.470112 11.373518 7.112096 13.671233 3.454281 12.609419 5.097802 12.107010 5.892875 13.934100 2.173364 14.506233 3.914680 14.966317 1.095897 15.500111 3.436983 15.724041 2.180147 10.987536 11.248453 9.518546 9.155415 12.009115 6.990146 11.035880 8.023136 13.242773 4.568725 12.327136 6.024452 13.418229 2.493205 14.500930 5.010372 15.270878 0.000000 9.533328 7.367018 11.765547 8.820505 10.949385 4.706789 13.632283 7.104778 12.142103 6.453855 12.379615 3.454692 14.736620 5.891009 13.065252 5.087345 13.284425 3.915397 14.851269 2.173497 15.837069 3.437001 16.012822 1.095922 16.931308 2.179921 17.020980 9.015505 9.394313 11.415470 11.077254 8.018737 11.854043 6.973426 12.267596 6.028580 13.498390 4.556402 13.830816 5.011058 14.101119 2.492748 15.927064 4.346453 16.202517 0.000000 9.532380 11.763838 7.367186 10.948483 8.820596 13.629060 4.706824 12.135909 7.104926 12.381484 6.453897 14.732823 3.454706 13.058612 5.891154 13.285327 5.087378 14.844012 3.915357 15.835938 2.173484 16.005344 3.436980 16.929527 1.095921 17.016183 2.179919 11.415399 11.076269 9.015681 9.395218 11.844836 8.018923 12.273011 6.973459 13.488784 6.028820 13.834223 4.556402 14.091364 5.011014 15.928269 2.492663 16.192711 4.346443 17.795133 0.000000 10.386206 8.314103 12.535389 9.824145 11.862739 5.444417 14.156673 7.687014 13.032213 7.682107 12.890415 3.953022 15.152895 6.300155 13.823328 6.295239 13.687302 3.444426 15.296824 3.443965 16.129775 2.183066 16.365398 2.183048 17.146495 1.095629 17.264594 10.271949 10.278415 12.251727 12.207420 8.419517 12.939783 8.412487 12.665790 6.049698 14.339970 6.040009 14.055708 4.343947 14.645491 4.343204 16.197223 2.516031 16.574349 2.515948 17.935241 0.000000 10.386547 12.535846 8.314258 11.863048 9.824250 14.157029 5.444475 13.028836 7.687016 12.894722 7.682281 15.153222 3.953086 13.820126 6.300147 13.691366 6.295465 15.293779 3.444428 16.133130 3.443973 16.362489 2.183076 17.149572 2.183054 17.264672 1.095627 12.252049 12.207650 10.272109 10.278441 12.933386 8.419455 12.673273 8.412740 14.334156 6.049663 14.062501 6.040388 14.639699 4.343904 16.202857 4.343164 16.569109 2.516049 17.940335 2.515956 18.128420 0.000000 0.3798431 0.0493785 0.0462411 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 14870 LenP2D= 45167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.34D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 274 274 275 275 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1077.31170424623 -1077.46513066802 -0.153426421783 -1077.67927897842 -0.214148310401 -1077.68190582704 -0.002626848625 -1077.69083395692 -0.008928129873 -1077.69091892122 -0.000084964304 -1077.69098359655 -0.000064675330 -1077.69099031652 -0.000006719968 -1077.69099962909 -0.000009312574 -1077.69099637507 0.000003254022 -1077.69100059403 -0.000004218960 -1077.69100069389 -0.000000099856 -1077.69100069551 -0.000000001627 -1077.69100069580 -0.000000000286 -1077.69100069582 -0.000000000020 -1077.69100070 15 1.073885674386e+03 -6.517867156896e+03 2.360087029078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 498073600 MDV= 497870947 LenX= 497870947 LenY= 497771910 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.35959416e-03 4.79082613e-01 3.25046184e-05 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000557172 -0.031099034 0.000006443 -0.009685640 0.008862414 0.000022889 0.018664596 0.016128356 -0.000047457 0.014924353 0.009923334 -0.000075657 -0.019061565 0.006751944 -0.000008982 -0.005297774 0.003809712 0.000250694 0.005352617 0.003882034 -0.000024723 0.000758616 -0.000176040 -0.008183275 -0.003268214 -0.002050370 0.010348066 0.001014944 -0.000347699 0.008171467 -0.003346269 -0.002077074 -0.010320245 0.005833609 -0.004179988 -0.000058626 -0.005750451 -0.004098992 0.000045660 -0.003340648 0.001881813 -0.012712555 0.003067520 0.001661984 0.013160768 -0.003475913 0.001967628 0.012534393 0.003067917 0.001657165 -0.013277357 -0.005267261 -0.012066384 -0.000004666 0.005383476 -0.012160475 -0.000019115 0.009996922 0.008380610 0.000015756 -0.009980669 0.008403019 -0.000015111 -0.000724123 -0.010974797 0.000004047 0.000724445 -0.011032701 0.000022481 0.010378016 0.003846834 0.000014178 -0.010426871 0.003777276 -0.000023628 0.011286266 -0.008073207 -0.000010560 -0.011302731 -0.008085649 0.000008332 -0.000012810 0.007496805 0.008986112 -0.000019751 0.007491305 -0.008969888 0.000020870 0.007496558 -0.008879329 0.000037810 0.007547423 0.008943811 -0.004055186 0.002908325 -0.004546091 0.004127351 0.002978285 0.004566469 -0.004059972 0.002911906 0.004552080 0.004115229 0.002959035 -0.004522100 0.004368603 -0.003154725 -0.003137552 -0.004439180 -0.003223255 0.003161807 0.004382490 -0.003160481 0.003133830 -0.004432040 -0.003217707 -0.003113785 -0.006303570 0.000523868 -0.000002368 0.006252970 0.000572626 0.000004307 -0.002300757 0.005819924 -0.000000826 0.002299465 0.005841854 0.000002447 -0.000775508 -0.006749610 -0.000001424 0.000779041 -0.006714781 -0.000002521 0.006235767 0.002675234 0.000001813 -0.006278157 0.002684578 0.000001662 0.005536453 -0.004085603 0.000003726 -0.005561459 -0.004113277 -0.000005398 0.031099034 0.006730458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.72250181471 -1077.72343981129 -0.000937996578 -1077.72344263168 -0.000002820387 -1077.72350571117 -0.000063079495 -1077.72350658452 -0.000000873349 -1077.72350804655 -0.000001462032 -1077.72351162230 -0.000003575753 -1077.72351169986 -0.000000077559 -1077.72351170320 -0.000000003337 -1077.72351170349 -0.000000000289 -1077.72351170348 0.000000000005 -1077.72351170 11 1.071996112241e+03 -6.439282403585e+03 2.321850475721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 498073600 MDV= 497870947 LenX= 497870947 LenY= 497771910 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758270 -9.944403 -9.944391 -9.917382 -9.917378 -9.917211 -9.917205 -9.912969 -9.912959 -9.906876 -9.906874 -9.906770 -9.906769 -9.906244 -9.906243 -9.906004 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0.721999 0.737743 0.755447 0.764178 0.776029 0.782033 0.804761 0.818166 0.828276 0.832377 0.880187 0.886438 0.906504 0.908900 0.913944 0.925226 0.925433 0.930532 0.931366 0.951602 0.952204 0.974587 0.976946 0.979749 0.995310 0.996446 1.015239 1.020676 1.022350 1.033576 1.043234 1.048117 1.063046 1.068129 1.124302 1.125133 1.146682 1.149920 1.164181 1.169844 1.186869 1.196056 1.203356 1.209568 1.218938 1.255453 1.258417 1.268661 1.275260 1.315282 1.315885 1.359283 1.373633 1.391052 1.460461 1.484400 1.484530 1.498992 1.767040 22.275353 22.302525 22.430378 22.440409 22.525852 22.537922 22.555001 22.555112 22.564727 22.577776 22.579537 22.591930 22.618041 22.627388 22.643384 22.673573 22.679050 22.679137 22.708292 22.710196 22.711814 22.731364 22.772888 22.774449 22.794216 22.803285 41.532394 29.118169 15.957440 15.958776 15.955194 15.955199 15.953418 15.953424 15.954185 15.955283 15.955808 15.955840 15.955434 15.955434 15.956338 15.956337 15.954442 15.954477 15.954435 15.954431 15.954555 15.954557 15.954674 15.954680 15.954340 15.954339 15.954348 15.954350 2.452636 1.481922 1.490372 1.493195 1.507920 1.559064 1.611384 1.577069 1.577450 1.598661 1.625879 1.626336 1.682741 1.684302 1.645698 1.381178 1.386081 1.589916 1.553522 1.491756 1.500075 1.403072 1.413802 0.986681 1.003469 1.170352 1.182820 1.312662 1.422451 1.394210 1.280688 1.368478 1.331166 1.361486 1.307123 1.308849 1.326080 1.220025 1.176759 1.308017 1.197785 1.209089 1.400887 1.122884 1.020845 1.103208 1.476326 1.005667 1.280289 1.255158 1.289161 1.319112 1.523699 1.554925 1.401676 1.391129 2.073472 1.206607 1.181950 1.149151 1.131277 1.143078 1.140351 1.244023 1.996651 1.434407 1.454380 1.448463 1.343905 1.351426 1.401136 1.410384 1.551552 1.555557 1.598828 1.679404 1.250071 1.179329 1.245515 1.168088 1.336934 1.383177 1.668463 1.614027 1.463989 1.202333 1.173330 1.326465 1.314055 1.208917 1.261046 1.283151 1.270455 1.396662 1.242394 1.302810 1.345666 1.289197 1.326586 1.401208 1.411628 1.187142 1.265240 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2.871536 2.707583 2.827122 2.831533 2.976168 2.969440 2.960947 2.939777 3.042192 2.974893 2.928360 2.936432 2.960422 3.131325 2.938151 3.003997 3.028776 3.140556 2.886936 3.087508 3.059069 2.590445 2.598965 2.617555 2.758072 2.538715 2.542048 2.852104 2.669892 2.763084 2.814233 2.666483 2.692874 2.703661 2.939476 2.927861 2.674536 2.681746 2.744182 2.752535 2.902083 2.916595 2.891418 2.896167 3.034376 5.071014 57.410182 57.409720 57.406451 57.406009 57.409770 57.413330 57.406660 57.406653 57.401282 57.408040 57.407993 57.408106 57.398905 57.401510 57.394046 57.389731 57.396743 57.396696 57.397687 57.394853 57.395018 57.398908 57.383642 57.382712 57.378568 57.379637 105.847087 1.071996112241D+03 PT11181.600S 2017-09-24T01:54:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 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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 1.13251 0.85923 0.95406 0.92368 0.92037 1.10132 1.35514 0.16096 0.38552 0.47203 1.17438 0.81396 0.75690 0.39621 0.85482 0.81566 0.91801 -0.01786 0.04981 -0.24836 1.17438 0.81396 0.75690 0.39620 0.85480 0.81573 0.91797 -0.01777 0.04961 -0.24828 1.17439 0.81410 0.74003 0.69401 0.77533 0.85994 0.96197 0.04346 0.12943 0.21632 1.17439 0.81410 0.74003 0.69398 0.77525 0.86004 0.96196 0.04342 0.12945 0.21634 1.17437 0.81387 0.75533 0.45444 0.85694 0.81714 0.92228 -0.00035 0.10371 -0.25148 1.17437 0.81387 0.75533 0.45444 0.85691 0.81721 0.92223 -0.00037 0.10342 -0.25117 1.17440 0.81400 0.75241 0.55959 0.86180 0.81775 0.92901 0.14860 0.20660 0.14635 1.17440 0.81400 0.75240 0.55961 0.86178 0.81785 0.92893 0.14854 0.20689 0.14662 1.17440 0.81400 0.75258 0.55924 0.86324 0.81457 0.93112 0.14320 0.19298 0.14454 1.17440 0.81400 0.75258 0.55927 0.86323 0.81464 0.93108 0.14341 0.19251 0.14438 1.17437 0.81386 0.75516 0.44944 0.87156 0.84302 0.88221 -0.05015 0.01091 -0.08935 1.17437 0.81386 0.75516 0.44943 0.87132 0.84278 0.88268 -0.04941 0.01170 -0.09090 1.17438 0.81399 0.74990 0.56234 0.86636 0.82007 0.92811 0.15692 0.18050 0.14662 1.17438 0.81399 0.74990 0.56233 0.86640 0.82013 0.92802 0.15725 0.18022 0.14650 1.17437 0.81399 0.75001 0.56234 0.86553 0.82207 0.92729 0.13637 0.20122 0.14636 1.17437 0.81399 0.75001 0.56233 0.86546 0.82221 0.92723 0.13604 0.20129 0.14658 1.17439 0.81401 0.75136 0.55944 0.88999 0.84232 0.87915 0.16602 0.12663 0.19336 1.17439 0.81401 0.75135 0.55943 0.88968 0.84208 0.87970 0.16594 0.12691 0.19312 1.17438 0.81401 0.75133 0.55878 0.87590 0.85627 0.87938 0.08629 0.20704 0.19470 1.17438 0.81401 0.75133 0.55877 0.87568 0.85596 0.87992 0.08665 0.20700 0.19434 1.17442 0.81413 0.75479 0.52661 0.87079 0.84936 0.88351 0.04292 0.18319 0.13553 1.17442 0.81413 0.75479 0.52662 0.87056 0.84904 0.88407 0.04350 0.18319 0.13495 1.17442 0.81413 0.75475 0.52635 0.88434 0.83637 0.88324 0.13208 0.09676 0.13292 1.17442 0.81413 0.75475 0.52636 0.88403 0.83610 0.88382 0.13201 0.09725 0.13251 1.17442 0.81417 0.75557 0.53071 0.88693 0.84565 0.86896 0.15446 0.16245 0.04866 1.17442 0.81417 0.75557 0.53071 0.88669 0.84541 0.86945 0.15485 0.16295 0.04778 0.51418 0.30107 0.51478 0.29733 0.51416 0.30108 0.51479 0.29729 0.51600 0.25434 0.51601 0.25437 0.51579 0.25212 0.51579 0.25208 0.51662 0.24558 0.51662 0.24560 0.51659 0.24521 0.51660 0.24524 0.51660 0.24350 0.51660 0.24353 0.51681 0.24467 0.51681 0.24469 0.51617 0.25841 0.51617 0.25841 0.51622 0.25867 0.51622 0.25868 0.51590 0.25482 0.51590 0.25482 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.264806 0.486468 0.486491 -0.408968 -0.408955 0.353750 0.353761 -0.410512 -0.411031 -0.389866 -0.389482 0.338972 0.339000 -0.399186 -0.399112 -0.399550 -0.399502 -0.396659 -0.396621 -0.398087 -0.398045 -0.235242 -0.235268 -0.235355 -0.235369 -0.241987 -0.241997 0.184747 0.187884 0.184760 0.187916 0.229652 0.229625 0.232089 0.232137 0.237802 0.237776 0.238196 0.238159 0.239905 0.239870 0.238524 0.238495 0.225422 0.225421 0.225109 0.225108 0.229279 0.229282 0.00000 -2.82509555e-05 4.97757913e-01 -2.38117131e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 1.2652 -0.0001 1.2652 -143.4383 -148.8495 -140.7979 0.0127 3.9528 0.0344 0.9236 -4.4876 3.5640 0.0127 3.9528 0.0344 0.2173 10.2987 0.0273 -0.0185 -148.9664 0.2080 -0.2297 1.5067 0.0174 36.1165 -25248.7405 -2861.3231 -1008.1487 -0.6220 948.3060 -2.7848 -0.8021 236.9414 -0.8872 -4707.9921 -4332.6098 -617.8360 0.6629 -75.8184 -0.4266 0 -1077.7235117 8.08E-9 2.105E-5 0.6866584,-3.3364032,2.6497448,0.0094079,2.9388269,0.0255718 C01 [X(C26H22O1)] -0.0000283 0.4977579 -0.0000238 @ -0.000004781 -0.000003606 0.000001337 0.000047202 -0.000001716 -0.000043454 -0.000087669 -0.000036348 0.000043584 0.000050734 -0.000034400 0.000013502 -0.000017332 -0.000012972 -0.000014562 0.000016925 -0.000002206 -0.000031989 -0.000003734 0.000008505 0.000029747 -0.000042782 0.000032682 -0.000004850 0.000069172 0.000054447 0.000005711 -0.000038953 0.000003448 0.000041930 0.000060944 0.000028860 -0.000045014 -0.000011715 -0.000000662 0.000015761 -0.000001987 -0.000008865 -0.000011269 0.000005615 -0.000013406 -0.000006452 -0.000025085 -0.000019842 0.000007511 -0.000005377 0.000010549 0.000047039 -0.000004739 -0.000010049 -0.000045536 0.000006321 -0.000000526 -0.000018542 0.000006357 -0.000004627 0.000015107 -0.000016809 -0.000006087 0.000005223 0.000016735 0.000006207 -0.000005069 -0.000021306 -0.000009902 -0.000022489 0.000015222 -0.000009352 0.000024219 0.000015989 0.000022078 0.000050186 -0.000018182 0.000017360 -0.000049240 -0.000007552 0.000007006 0.000000041 0.000011547 0.000009435 -0.000002126 0.000003318 0.000012610 -0.000004188 -0.000003718 -0.000000406 -0.000006378 -0.000008407 0.000008284 0.000003913 -0.000002781 -0.000002842 0.000006978 0.000002022 0.000005278 0.000013188 -0.000005679 0.000003062 -0.000012766 -0.000003449 0.000010347 -0.000013403 0.000000487 0.000006699 0.000013358 0.000004450 0.000002550 0.000013267 -0.000004849 -0.000001328 -0.000012068 -0.000006041 -0.000002973 -0.000014546 0.000002084 -0.000003858 0.000013353 0.000007917 -0.000001418 0.000011022 -0.000005698 0.000002852 -0.000010341 0.000015596 -0.000003115 -0.000008216 -0.000010212 -0.000002554 0.000006401 0.000023921 -0.000004088 0.000016674 -0.000023314 -0.000004478 -0.000016955 0.000009945 -0.000019840 -0.000012908 -0.000010326 -0.000019012 0.000013215 0.000002518 -0.000005581 0.000003694 -0.000002542 -0.000006201 -0.000003596 328.2775999999998 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000173169 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2775999999998 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18518.inp" -scrdir="/scratch/" chk=000173169-Freq.chk nprocshared=4 mem=3GB #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 000173169 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000024 0.051635 0.015430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.7123406114 314 736 314 93 93 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 49 49 49 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 0 328.2775999999998 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428836 0.000000 2.428845 4.856029 0.000000 1.482990 1.510060 3.759025 0.000000 1.483001 3.759047 1.510009 2.440807 0.000000 5.043370 2.869744 7.346943 4.379771 6.493357 0.000000 5.043563 7.347161 2.869842 6.493512 4.379819 9.420541 0.000000 3.331347 1.416416 5.645735 2.547520 4.649636 2.464318 7.984825 0.000000 3.333369 5.648181 1.416413 4.651144 2.547544 7.987936 2.464331 6.604339 0.000000 3.230056 1.417133 5.524056 2.544182 4.547078 2.464505 7.850962 2.432730 6.014547 0.000000 3.228113 5.521695 1.417158 4.545629 2.544155 7.847470 2.464530 6.009007 2.432682 6.360072 0.000000 6.489909 4.361122 8.736885 5.871159 7.953852 1.491399 10.650114 3.833454 9.324872 3.832190 9.182621 0.000000 6.490115 8.737139 4.361214 7.954023 5.871201 10.650169 1.491393 9.321570 3.833458 9.186393 3.832229 11.804175 0.000000 4.548318 2.458707 6.840868 3.845208 5.948276 1.421971 8.990309 1.409512 7.699737 2.813148 7.167198 2.537780 10.251840 0.000000 4.549873 6.842975 2.458736 5.949509 3.845221 8.993144 1.421968 7.699010 1.409503 7.172802 2.813107 10.254908 2.537780 8.717602 0.000000 4.472869 2.458053 6.738789 3.841862 5.866752 1.422720 8.869353 2.812425 7.197551 1.408388 7.462498 2.536775 10.126748 2.436206 8.253827 0.000000 4.471512 6.736914 2.458074 5.865656 3.841818 8.866305 1.422746 7.192115 2.812367 7.463390 1.408355 10.123364 2.536845 8.248250 2.436164 8.484135 0.000000 7.202541 5.242585 9.335200 6.720465 8.674193 2.537650 11.044048 4.429761 9.993256 4.953519 9.585568 1.422593 12.112711 3.045657 10.815066 3.768464 10.436754 0.000000 7.203723 9.337009 5.242678 8.675246 6.720536 11.046609 2.537663 9.991933 4.429646 9.591109 4.953670 12.115552 1.422605 10.814368 3.045494 10.442413 3.768685 12.438583 0.000000 7.414588 5.231859 9.680354 6.709433 8.845153 2.534556 11.634366 4.946795 10.148997 4.417409 10.263111 1.422701 12.792809 3.765654 11.110631 3.037205 11.212962 2.439664 13.016015 0.000000 7.413964 9.679254 5.232035 8.844583 6.709536 11.632223 2.534604 10.143799 4.946951 10.265489 4.417452 12.790304 1.422706 11.105266 3.765812 11.214556 3.037230 13.010417 2.439623 13.854415 0.000000 8.592543 6.622146 10.699237 8.111403 10.068574 3.835130 12.308794 5.826684 11.310989 6.232622 10.935256 2.466346 13.320137 4.430046 12.088129 4.953237 11.734557 1.411248 13.576969 2.818858 14.220713 0.000000 8.593594 10.700898 6.622245 10.069532 8.111472 12.311179 3.835152 11.309366 5.826577 10.940759 6.232788 13.322810 2.466383 12.087086 4.429914 11.740202 4.953474 13.576604 1.411240 14.226347 2.818833 14.664747 0.000000 8.770943 6.613580 11.001560 8.102153 10.216089 3.833138 12.841014 6.229178 11.448484 5.815151 11.533897 2.466645 13.941385 4.953237 12.352969 4.421856 12.430098 2.819521 14.107672 1.411004 14.996824 2.441547 15.268064 0.000000 8.770481 11.000682 6.613745 10.215652 8.102250 12.839171 3.833182 11.443439 6.229283 11.536635 5.815235 13.939188 2.466672 12.347748 4.953338 12.432125 4.421952 14.102174 2.819481 14.997324 1.411000 15.262510 2.441519 16.093322 0.000000 9.301536 7.218481 11.472183 8.728523 10.776144 4.348789 13.159546 6.607203 11.989014 6.602847 11.846950 2.857394 14.193750 5.229282 12.811768 5.224832 12.676509 2.450816 14.376889 2.450190 15.174799 1.414429 15.481066 1.414251 16.224734 0.000000 9.301860 11.472607 7.218637 10.776437 8.728628 13.159841 4.348848 11.985658 6.607217 11.851156 6.603010 14.194006 2.857458 12.808597 5.229284 12.680436 5.225045 14.373886 2.450811 15.177967 2.450199 15.478207 1.414426 16.227611 1.414251 16.375795 0.000000 2.126094 2.172019 4.062816 1.113179 2.660421 4.889807 6.853012 3.402517 4.732960 2.723961 5.086846 6.354033 8.325726 4.582740 6.111513 4.102571 6.388471 7.360885 8.984651 6.996564 9.278898 8.713185 10.394551 8.407317 10.649944 9.183015 11.161968 0.000000 2.128386 2.172031 4.063725 1.112693 2.694477 4.892100 6.827495 2.686885 5.166334 3.433862 4.627928 6.357542 8.293028 4.080154 6.439928 4.606332 6.014503 7.097855 9.157423 7.271601 9.037501 8.493816 10.535203 8.639631 10.430803 9.188935 11.119964 1.801698 0.000000 2.126032 4.062733 2.172061 2.660296 1.113197 6.852782 4.889911 4.731825 3.401796 5.087621 2.725025 8.325489 6.354127 6.110577 4.582209 6.389059 4.103261 8.984109 7.360983 9.278857 6.996748 10.394043 8.713289 10.649865 8.407493 11.161650 9.183177 2.973383 2.430261 0.000000 2.128415 4.063765 2.171979 2.694476 1.112686 6.827404 4.892124 5.165502 2.686197 4.628823 3.434393 8.292931 6.357556 6.439239 4.079682 6.015195 4.606689 9.156479 7.097238 9.038138 7.272297 10.534345 8.493286 10.431311 8.640204 11.119750 9.188972 2.430405 3.074888 1.801664 0.000000 3.457871 2.176251 5.563945 2.754211 4.580199 3.452946 7.894789 1.096773 6.693314 3.428694 5.729887 4.708579 9.229318 2.172195 7.759503 3.909183 6.942481 5.096963 10.032477 5.887776 9.918588 6.469009 11.333206 7.109365 11.232000 7.365816 11.890754 3.722447 2.465275 4.421580 5.228348 0.000000 3.461252 5.568272 2.176230 4.582865 2.754255 7.900489 3.452953 6.695586 1.096780 5.737498 3.428658 9.235393 4.708568 7.762811 2.172183 6.950297 3.909132 10.036596 5.096751 9.926671 5.887961 11.337729 6.468799 11.240011 7.109477 11.897081 7.365776 4.423586 5.229797 3.721233 2.463954 6.917650 0.000000 3.271869 2.175958 5.329321 2.747087 4.384485 3.453444 7.635566 3.427833 5.601278 1.096527 6.356696 4.707345 8.967402 3.909567 6.785629 2.171880 7.420540 5.892400 9.290825 5.085628 10.122948 7.110476 10.650192 6.456943 11.383672 7.359748 11.629931 2.541658 3.773050 5.071887 4.232512 4.336883 5.146289 0.000000 3.268311 5.324821 2.175933 4.381698 2.746998 7.629235 3.453480 5.593361 3.427772 6.354186 1.096527 8.960628 4.707409 6.777360 3.909526 7.416832 2.171874 9.282527 5.892631 10.117263 5.085657 10.641844 7.110736 11.377570 6.457045 11.622580 7.359979 5.070312 4.230706 2.543583 3.773866 5.136406 4.336829 6.514683 0.000000 5.383477 3.444899 7.582850 4.715949 6.736664 2.181213 9.634667 2.169578 8.526262 3.908519 7.747066 2.752338 10.852687 1.095781 9.489434 3.433100 8.792868 2.779808 11.461338 4.053699 11.616386 4.070071 12.694509 5.027922 12.834237 5.042250 13.343005 5.519960 4.765217 6.783937 7.314782 2.491064 8.677214 5.005021 7.242671 0.000000 5.385726 7.586135 3.444887 6.738518 4.715922 9.639445 2.181224 8.526852 2.169529 7.754252 3.908473 10.857960 2.752370 9.491073 1.095778 8.800423 3.433083 11.464068 2.779509 11.624332 4.053940 12.697750 4.069831 12.842182 5.028083 13.348702 5.042232 6.785298 7.315792 5.519079 4.764462 8.675038 2.490982 7.252544 5.004975 10.308915 0.000000 5.252772 3.444478 7.393158 4.711511 6.594137 2.181567 9.394163 3.907826 7.675192 2.168536 8.200665 2.750018 10.598413 3.432753 8.682816 1.095793 9.149228 4.052031 10.781842 2.771004 11.760399 5.022688 12.050821 4.059332 12.934002 5.033436 13.074736 4.807761 5.560449 7.218704 6.631717 5.004579 7.321507 2.491002 8.260178 4.345035 9.114110 0.000000 5.250612 7.389992 3.444468 6.592315 4.711418 9.389062 2.181602 7.668053 3.907766 8.200138 2.168464 10.592714 2.750148 8.675137 3.432731 9.147484 1.095792 10.773680 4.052415 11.756459 2.770973 12.042516 5.023116 12.929473 4.059460 13.068169 5.033790 7.217634 6.630551 4.808756 5.560947 7.311963 5.004526 8.262637 2.490940 9.104132 4.345059 9.857809 0.000000 6.817286 5.055428 8.845835 6.451402 8.263004 2.751733 10.459763 4.072023 9.588706 5.027230 8.952864 2.181774 11.499409 2.781026 10.355961 4.054450 9.767102 1.096015 11.893106 3.435773 12.316359 2.171565 13.008974 3.915146 13.396697 3.439378 13.727427 7.225178 6.739841 8.510096 8.860377 4.569741 9.746501 6.027714 8.582394 2.305264 11.067223 4.546847 10.019497 0.000000 6.819300 8.848947 5.055545 8.264803 6.451526 10.464404 2.751780 9.589171 4.071847 8.959746 5.027467 11.504592 2.181798 10.357393 2.780763 9.774498 4.054755 11.895635 1.096010 12.324318 3.435753 13.012022 2.171507 13.404709 3.915101 13.733093 3.439338 8.510897 8.862038 7.225330 6.738710 9.744253 4.569399 8.591723 6.028054 11.066905 2.304663 10.029399 4.547331 11.428328 0.000000 7.222089 5.035656 9.501298 6.431055 8.589834 2.746876 11.571356 5.013224 9.900477 4.050984 10.219892 2.182060 12.775385 4.047878 10.928366 2.767783 11.216881 3.435891 12.984416 1.096020 13.887950 3.914517 14.231303 2.170826 15.060401 3.438525 15.227504 6.548523 7.054197 9.059109 8.651292 6.017003 9.569452 4.551028 10.135243 4.545952 11.394307 2.293957 11.845653 4.346848 12.250647 0.000000 7.220806 9.499121 5.035926 8.588670 6.431238 11.567505 2.746983 9.893900 5.013543 10.221043 4.051024 12.770954 2.182078 10.921352 4.048188 11.216932 2.767732 12.976901 3.435871 13.885853 1.096014 14.223618 3.914484 15.057670 2.170776 15.222134 3.438497 9.059030 8.650030 6.548783 7.055510 9.559974 6.017394 10.139844 4.550990 11.384559 4.546369 11.847946 2.293623 12.240906 4.346870 13.928456 0.000000 9.236949 7.380663 11.253831 8.835567 10.700941 4.709609 12.720818 6.470310 11.904353 7.111914 11.367027 3.454256 13.666723 5.098027 12.608980 5.892610 12.100007 2.173376 13.932573 3.914705 14.498584 1.095898 14.964248 3.437003 15.492348 2.180150 15.718962 9.518473 9.156332 10.986903 11.247146 6.990499 12.012449 8.022829 11.026752 4.569131 13.244382 6.023952 12.317355 2.493295 13.419498 5.010406 14.491265 0.000000 9.238486 11.256375 7.380724 10.702362 8.835610 12.724768 4.709612 11.903925 6.470112 11.373519 7.112096 13.671233 3.454281 12.609420 5.097803 12.107010 5.892875 13.934100 2.173364 14.506233 3.914680 14.966317 1.095898 15.500111 3.436983 15.724042 2.180147 10.987536 11.248453 9.518546 9.155416 12.009116 6.990146 11.035881 8.023136 13.242774 4.568725 12.327136 6.024452 13.418229 2.493205 14.500931 5.010373 15.270879 0.000000 9.533328 7.367018 11.765546 8.820505 10.949385 4.706789 13.632283 7.104777 12.142103 6.453855 12.379615 3.454691 14.736620 5.891009 13.065252 5.087345 13.284425 3.915397 14.851269 2.173497 15.837068 3.437001 16.012822 1.095921 16.931307 2.179920 17.020979 9.015505 9.394313 11.415470 11.077254 8.018737 11.854043 6.973426 12.267596 6.028580 13.498390 4.556402 13.830816 5.011058 14.101119 2.492749 15.927064 4.346453 16.202518 0.000000 9.532380 11.763838 7.367186 10.948482 8.820596 13.629059 4.706824 12.135909 7.104926 12.381484 6.453896 14.732822 3.454705 13.058612 5.891154 13.285327 5.087378 14.844012 3.915357 15.835937 2.173485 16.005344 3.436979 16.929526 1.095920 17.016182 2.179918 11.415399 11.076268 9.015681 9.395218 11.844835 8.018923 12.273011 6.973459 13.488784 6.028820 13.834222 4.556401 14.091363 5.011013 15.928268 2.492663 16.192711 4.346443 17.795132 0.000000 10.386207 8.314103 12.535389 9.824145 11.862739 5.444418 14.156673 7.687013 13.032213 7.682107 12.890415 3.953022 15.152895 6.300155 13.823329 6.295239 13.687302 3.444426 15.296824 3.443965 16.129774 2.183066 16.365398 2.183049 17.146494 1.095629 17.264594 10.271948 10.278415 12.251727 12.207420 8.419516 12.939783 8.412487 12.665790 6.049698 14.339970 6.040009 14.055708 4.343947 14.645490 4.343204 16.197223 2.516031 16.574349 2.515948 17.935240 0.000000 10.386546 12.535846 8.314258 11.863049 9.824250 14.157029 5.444476 13.028837 7.687016 12.894722 7.682281 15.153222 3.953086 13.820127 6.300147 13.691366 6.295464 15.293779 3.444428 16.133130 3.443974 16.362489 2.183076 17.149572 2.183054 17.264672 1.095628 12.252050 12.207650 10.272110 10.278441 12.933386 8.419456 12.673274 8.412741 14.334156 6.049662 14.062501 6.040389 14.639699 4.343904 16.202857 4.343165 16.569109 2.516049 17.940335 2.515956 18.128420 0.000000 C26H22O 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 0 328.2775999999998 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,8,10,9,11,14,16,15,17,4,5,2,3,12,13,6,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:49OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;;;s2;s3;s2;s3;s6;s7;s6s8;s7s9;s6s10;s7s11;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s4;s4;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3798431 0.0493785 0.0462411 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= 21321 NPrTT= 109444 LenC2= 14870 LenP2D= 45167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.34D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 274 274 274 275 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1077.38491612725 -1077.51788701460 -0.132970887352 -1077.70307343900 -0.185186424397 -1077.70626682102 -0.003193382024 -1077.72260710325 -0.016340282223 -1077.72335719165 -0.000750088403 -1077.72339095256 -0.000033760912 -1077.72339800416 -0.000007051603 -1077.72352427972 -0.000126275555 -1077.72353200530 -0.000007725583 -1077.72353080959 0.000001195713 -1077.72353233665 -0.000001527064 -1077.72353234648 -0.000000009831 -1077.72353234672 -0.000000000235 -1077.72353234675 -0.000000000034 -1077.72353234680 -0.000000000045 -1077.72353235 16 1.071995960875e+03 -6.439282274131e+03 2.321850440298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 7.71D+02 1.65D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.42D+02 2.34D+00. 147 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.40D-01 6.22D-02. 147 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 3.11D-04 1.31D-03. 99 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 7.51D-08 1.85D-05. 12 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 8.21D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.99D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.097 0.083 246.491 -17.359 -0.173 247.294 633.199 0.234 442.124 -48.357 -0.566 551.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6795S 2017-09-24T02:23:20.000+02:00 -18.75827 -9.94440 -9.94439 -9.91738 -9.91738 -9.91721 -9.91721 -9.91297 -9.91296 -9.90688 -9.90688 -9.90677 -9.90677 -9.90625 -9.90624 -9.90600 -9.90600 -9.90540 -9.90538 -9.90509 -9.90509 -9.90496 -9.90496 -9.90477 -9.90477 -9.90451 -9.90451 -0.92245 -0.78954 -0.78821 -0.77084 -0.76825 -0.71934 -0.70824 -0.67856 -0.67854 -0.67502 -0.67121 -0.67118 -0.65948 -0.62001 -0.59165 -0.55980 -0.55944 -0.54941 -0.54577 -0.53308 -0.53257 -0.51557 -0.51407 -0.47559 -0.47427 -0.44399 -0.43383 -0.43361 -0.42956 -0.42267 -0.42167 -0.41210 -0.39998 -0.39201 -0.39164 -0.39147 -0.37909 -0.37747 -0.37693 -0.37404 -0.36895 -0.36790 -0.36325 -0.34533 -0.33327 -0.33206 -0.33126 -0.31698 -0.31517 -0.31256 -0.30738 -0.30565 -0.29982 -0.29380 -0.29087 -0.29011 -0.26658 -0.24864 -0.24486 -0.22771 -0.22704 -0.22597 -0.22565 -0.20377 -0.20142 -0.19820 -0.06784 -0.05955 -0.04059 -0.04035 -0.03446 -0.03417 -0.01681 -0.00700 0.06180 0.08422 0.08871 0.08876 0.09026 0.09486 0.10164 0.10769 0.10831 0.11258 0.12031 0.13057 0.13178 0.13215 0.13303 0.13870 0.14167 0.14297 0.14320 0.14894 0.15034 0.15602 0.15717 0.16324 0.17474 0.18272 0.18356 0.18401 0.18840 0.19593 0.20946 0.21346 0.21474 0.21578 0.21651 0.21813 0.22097 0.22126 0.22227 0.24790 0.25838 0.26243 0.26269 0.27764 0.27947 0.28057 0.28154 0.28325 0.28797 0.29491 0.30631 0.30752 0.30886 0.30901 0.31386 0.32047 0.32748 0.32978 0.33191 0.33839 0.33946 0.34122 0.35162 0.35320 0.35385 0.35543 0.36410 0.36792 0.36992 0.37102 0.37345 0.37599 0.37972 0.38750 0.38769 0.39038 0.39183 0.39279 0.39434 0.39589 0.39692 0.39693 0.40556 0.41159 0.41685 0.41839 0.42515 0.43013 0.43148 0.43211 0.43947 0.44443 0.45437 0.45563 0.46046 0.46142 0.46968 0.47148 0.47773 0.48838 0.49454 0.49589 0.50148 0.50623 0.52079 0.52629 0.53523 0.54127 0.55581 0.56133 0.60351 0.60760 0.61064 0.61877 0.61902 0.62639 0.62725 0.63339 0.63651 0.64044 0.64123 0.65802 0.66257 0.66489 0.69772 0.69918 0.71018 0.72201 0.73775 0.75545 0.76418 0.77603 0.78203 0.80476 0.81816 0.82827 0.83238 0.88018 0.88643 0.90651 0.90890 0.91395 0.92522 0.92543 0.93053 0.93137 0.95160 0.95220 0.97459 0.97695 0.97975 0.99531 0.99645 1.01524 1.02067 1.02235 1.03358 1.04324 1.04812 1.06305 1.06814 1.12430 1.12514 1.14668 1.14992 1.16418 1.16984 1.18686 1.19605 1.20335 1.20956 1.21894 1.25545 1.25842 1.26866 1.27526 1.31528 1.31588 1.35928 1.37363 1.39105 1.46046 1.48440 1.48453 1.49899 1.76704 22.27535 22.30252 22.43038 22.44041 22.52585 22.53792 22.55500 22.55511 22.56473 22.57778 22.57954 22.59193 22.61804 22.62739 22.64338 22.67357 22.67905 22.67913 22.70829 22.71020 22.71181 22.73136 22.77289 22.77445 22.79421 22.80328 41.53239 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.264829 0.486440 0.486462 -0.408945 -0.408932 0.353791 0.353800 -0.410491 -0.411009 -0.389870 -0.389485 0.338988 0.339017 -0.399165 -0.399092 -0.399571 -0.399523 -0.396673 -0.396635 -0.398124 -0.398083 -0.235247 -0.235273 -0.235356 -0.235369 -0.241984 -0.241994 0.184743 0.187886 0.184757 0.187917 0.229645 0.229617 0.232088 0.232135 0.237803 0.237777 0.238191 0.238155 0.239905 0.239870 0.238525 0.238496 0.225431 0.225429 0.225110 0.225109 0.229280 0.229283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.264829 0.486440 0.486462 -0.036315 -0.036258 0.353791 0.353800 -0.180846 -0.181392 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5755 4.9373 13.2078 25.3203 38.8994 67.7443 67.9444 72.3095 99.0899 110.4647 117.4993 135.0422 175.1239 208.8812 246.7101 285.0379 294.8883 307.9497 339.5497 355.5879 379.1531 403.4861 403.6635 408.6765 408.8066 416.8601 448.2067 496.9418 509.8693 549.6283 553.0724 600.8612 605.7375 615.1539 615.4384 638.7358 638.9633 701.8127 701.9138 702.5890 717.2117 734.4581 741.4265 767.4639 772.2211 809.0145 828.2885 839.9592 845.9846 846.3548 849.7593 851.4867 852.8557 910.4517 919.2359 920.9082 957.2958 960.9269 966.4477 970.2071 970.4942 973.4071 973.4490 977.9341 988.7144 988.7308 991.7626 993.6069 994.2984 997.4336 997.5336 1018.4829 1018.5193 1040.8607 1040.9435 1085.1219 1085.1757 1121.9109 1124.8175 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