Gaussian 09 GINC-KIMIK2026 CBGUSER 000211454 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13663.inp" -scrdir="/scratch/" chk=000211454.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 000211454 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 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 11 14 48 7 8 9 5 10 11 6 7 25 8 26 27 28 29 30 31 12 32 33 14 15 13 16 17 18 34 35 19 20 36 21 37 22 38 39 40 41 23 42 23 43 24 44 24 45 46 47 1.2182 1.3718 0.9971 1.4979 1.5032 1.5004 1.4931 1.4396 1.4211 1.5453 1.5558 1.1269 1.5414 1.1021 1.1017 1.1093 1.1113 1.1121 1.1038 1.5102 1.1142 1.1174 1.4205 1.4023 1.5142 1.4046 1.4032 1.5229 1.1096 1.1136 1.4013 1.3988 1.0923 1.3975 1.0883 1.3965 1.0926 1.0946 1.1 1.0979 1.397 1.0869 1.397 1.0886 1.3977 1.0884 1.3993 1.0893 1.0903 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 5 5 10 4 4 4 6 6 7 5 5 5 8 8 26 3 3 3 5 5 28 3 3 3 6 6 30 3 3 3 12 12 32 4 4 14 1 1 4 9 9 16 11 11 11 18 18 34 2 2 10 10 10 20 12 12 21 12 12 22 13 13 13 39 39 40 14 14 23 15 15 23 16 16 24 17 17 24 19 19 20 21 21 22 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 8 9 9 10 11 11 6 7 25 7 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 32 33 32 33 33 14 15 15 4 13 13 16 17 17 18 34 35 34 35 35 10 19 19 20 36 36 21 37 37 22 38 38 39 40 41 40 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 111.8745 105.1507 112.945 111.027 119.4693 118.4927 120.689 113.7072 113.0108 105.83 105.6426 109.4745 109.1324 105.0101 112.4433 110.9342 110.8604 111.7814 105.9416 109.0734 112.7714 106.5952 112.3117 109.7658 106.1051 108.1662 106.2698 112.4092 110.7765 112.2668 106.8007 112.2717 112.4582 107.0907 110.2771 107.7965 106.6233 122.3728 119.5422 118.0736 118.5582 124.8695 116.559 118.8211 121.7621 119.399 111.0235 110.8031 108.5446 110.1851 110.2911 105.8555 116.712 121.8672 121.3896 120.6765 119.3088 120.0146 120.2109 120.0253 119.7515 120.1548 119.5055 120.3397 111.4249 111.1813 111.472 108.1197 108.157 106.2694 119.0842 120.4039 120.5072 120.3568 119.6122 120.0308 120.2091 119.8784 119.9095 120.3102 119.7738 119.9157 120.3983 119.5861 120.0146 119.7065 120.2002 120.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 7 7 7 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 3 3 32 32 33 33 4 4 15 15 4 4 14 14 1 1 1 4 4 4 9 9 17 17 9 9 16 16 11 11 11 34 34 34 35 35 35 2 2 10 10 10 10 36 36 12 12 37 37 12 12 38 38 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 19 5 28 29 5 28 29 6 30 31 6 30 31 12 32 33 12 32 33 6 7 25 6 7 25 14 15 14 15 1 13 1 13 8 26 27 8 26 27 8 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 17 16 17 16 17 2 19 2 19 20 36 20 36 18 34 35 18 34 35 21 37 21 37 22 38 22 38 39 40 41 39 40 41 39 40 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 47 164.1396 -17.8652 -19.3577 -144.8643 99.0939 101.8602 -23.6463 -139.6881 27.0427 -91.9482 151.5617 -95.4223 145.5869 29.0967 64.4071 -60.6593 -177.4639 -177.7663 57.1672 -59.6374 -53.4026 67.0243 -173.5995 139.761 -99.8122 19.564 -87.9951 93.2542 78.5462 -100.2044 -10.0528 171.2086 -176.723 4.5385 136.1189 15.4791 -102.9571 11.6255 -109.0143 132.5495 -105.7634 133.5967 15.1606 -120.3234 5.4493 123.2299 4.6042 130.3768 -111.8426 122.2232 -112.0041 5.7765 -24.1742 91.9205 -148.7782 97.5049 -146.4004 -27.0991 -144.539 -28.4443 90.8571 -152.8328 28.7099 -26.577 154.9657 89.4567 -89.0006 -2.3891 179.6055 176.379 -1.6264 -179.5898 0.3954 1.6061 -178.4087 -8.3277 -131.1107 113.058 170.3219 47.5389 -68.2924 -179.3486 -0.6298 -0.8542 177.8647 179.5215 -0.5063 1.0729 -178.9549 175.2877 54.6006 -63.7771 -61.573 177.7398 59.3621 54.9319 -65.7552 175.8671 -177.2336 1.9837 0.6684 179.8857 -0.6544 179.5466 179.3605 -0.4385 0.0186 179.3896 -178.7037 0.6673 -0.459 179.7389 179.5691 -0.2331 0.3359 179.9676 -178.8805 0.7511 -0.3484 -179.9784 179.4498 -0.1802 0.6023 -179.897 -178.7685 0.7322 -0.3829 -179.8841 179.419 -0.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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= 18528 NPrTT= 94104 LenC2= 16669 LenP2D= 52726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.28D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00262 0.00423 0.00504 0.00573 0.00780 0.00932 0.01267 0.01394 0.01528 0.01645 0.01771 0.01813 0.02017 0.02068 0.02086 0.02092 0.02093 0.02101 0.02104 0.02111 0.02116 0.02117 0.02121 0.02127 0.02130 0.02136 0.02196 0.02305 0.02450 0.03206 0.03562 0.04092 0.04297 0.04521 0.04865 0.05084 0.05205 0.05412 0.05507 0.05627 0.05661 0.05940 0.06165 0.06392 0.06586 0.06845 0.07531 0.08356 0.08588 0.09348 0.09429 0.10024 0.10446 0.12925 0.13544 0.15252 0.15800 0.15907 0.15985 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16013 0.16036 0.16589 0.17719 0.20134 0.20323 0.21919 0.21988 0.22002 0.22020 0.22537 0.23430 0.23728 0.24294 0.24538 0.25082 0.25245 0.25514 0.26157 0.26848 0.27237 0.29126 0.29858 0.30240 0.30728 0.31030 0.31421 0.31844 0.31963 0.32247 0.32274 0.32334 0.32481 0.32554 0.32689 0.33077 0.33243 0.33297 0.33517 0.33684 0.33889 0.34236 0.34517 0.34532 0.34578 0.34785 0.34905 0.34927 0.34982 0.35078 0.35126 0.35267 0.35550 0.40288 0.40917 0.41505 0.41695 0.41966 0.42504 0.44606 0.45313 0.45625 0.45734 0.45927 0.45995 0.46021 0.47734 0.49289 0.49784 0.61445 0.86763 RFO step: Lambda=-8.95817819D-08. 1 2 0.00105706 0.00000085 0.00000067 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.39873 2.64834 1.87592 2.82564 2.82295 2.80994 2.82811 2.72540 2.66093 2.94057 2.99449 2.08484 2.94687 2.08654 2.08561 2.07757 2.08877 2.09286 2.08517 2.88405 2.11187 2.09607 2.69352 2.67544 2.89735 2.68371 2.67677 2.90884 2.09083 2.09527 2.67711 2.66930 2.07043 2.67396 2.07600 2.67092 2.06924 2.08853 2.08362 2.08594 2.66700 2.07346 2.67230 2.06853 2.67420 2.07211 2.67332 2.07128 2.07006 2.07065 1.94674 1.80133 2.00154 1.96636 2.11005 2.04475 2.11923 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2.11189 2.09613 2.69341 2.67538 2.89734 2.68359 2.67673 2.90881 2.09075 2.09535 2.67702 2.66927 2.07042 2.67390 2.07598 2.67085 2.06924 2.08850 2.08360 2.08596 2.66698 2.07343 2.67225 2.06852 2.67413 2.07210 2.67328 2.07126 2.07004 2.07063 1.94665 1.80153 2.00164 1.96655 2.11004 2.04472 2.11912 2.02092 1.99552 1.80987 1.82040 1.92688 1.88881 1.79269 1.94192 1.95600 1.91652 1.97078 1.88572 1.88003 1.94934 1.89890 1.94688 1.89461 1.89292 1.84043 1.89278 1.93932 1.91849 1.98354 1.88754 1.97809 1.98010 1.85979 1.88905 1.89613 1.85499 2.11797 2.09819 2.06702 2.11188 2.13369 2.03760 2.09046 2.12079 2.07173 1.95751 1.91960 1.87702 1.93335 1.92267 1.84981 2.04850 2.13185 2.10243 2.11937 2.05712 2.10669 2.10936 2.08073 2.09271 2.10428 2.06320 2.11567 1.92608 1.93162 1.93907 1.90111 1.89479 1.86970 2.09552 2.08748 2.10001 2.08484 2.09669 2.10165 2.09431 2.09414 2.09471 2.10241 2.08909 2.09168 2.09710 2.08695 2.09907 2.08425 2.09875 2.10018 2.74550 -0.42639 -0.50119 -2.64482 1.54940 1.64457 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-3.12531 0.01293 -0.00393 3.14101 3.13912 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.004354 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.083521e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 11 14 48 7 8 9 5 10 11 6 7 25 8 26 27 28 29 30 31 12 32 33 14 15 13 16 17 18 34 35 19 20 36 21 37 22 38 39 40 41 23 42 23 43 24 44 24 45 46 47 1.2694 1.4014 0.9927 1.4953 1.4938 1.487 1.4966 1.4422 1.4081 1.5561 1.5846 1.1032 1.5594 1.1042 1.1037 1.0994 1.1053 1.1075 1.1034 1.5262 1.1176 1.1092 1.4254 1.4158 1.5332 1.4202 1.4165 1.5393 1.1064 1.1088 1.4167 1.4125 1.0956 1.415 1.0986 1.4134 1.095 1.1052 1.1026 1.1038 1.4113 1.0972 1.4141 1.0946 1.4151 1.0965 1.4147 1.0961 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 7 7 8 5 5 10 4 4 4 6 6 7 5 5 5 8 8 26 3 3 3 5 5 28 3 3 3 6 6 30 3 3 3 12 12 32 4 4 14 1 1 4 9 9 16 11 11 11 18 18 34 2 2 10 10 10 20 12 12 21 12 12 22 13 13 13 39 39 40 14 14 23 15 15 23 16 16 24 17 17 24 19 19 20 21 21 22 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 8 9 9 10 11 11 6 7 25 7 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 32 33 32 33 33 14 15 15 4 13 13 16 17 17 18 34 35 34 35 35 10 19 19 20 36 36 21 37 37 22 38 38 39 40 41 40 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 111.5402 103.2087 114.6795 112.6641 120.8969 117.1557 121.4231 115.8078 114.3293 103.6954 104.2935 110.3972 108.2233 102.714 111.273 112.0608 109.8187 112.9106 108.0416 107.7271 111.6861 108.7883 111.5465 108.5557 108.459 105.4497 108.4524 111.1083 109.9257 113.6461 108.1484 113.3377 113.4454 106.556 108.2361 108.6446 106.2846 121.3454 120.2213 118.4333 121.0061 122.2542 116.739 119.7724 121.5177 118.6981 112.1554 109.9717 107.5622 110.7682 110.1666 105.9833 117.3747 122.1452 120.4571 121.4309 117.8615 120.7075 120.8596 119.2135 119.9043 120.5677 118.2119 121.2187 110.354 110.6799 111.0978 108.922 108.5693 107.122 120.0653 119.6027 120.3225 119.4514 120.134 120.4142 119.9942 119.9863 120.0179 120.4607 119.6951 119.8442 120.1571 119.5726 120.267 119.418 120.2495 120.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 7 7 7 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 3 3 32 32 33 33 4 4 15 15 4 4 14 14 1 1 1 4 4 4 9 9 17 17 9 9 16 16 11 11 11 34 34 34 35 35 35 2 2 10 10 10 10 36 36 12 12 37 37 12 12 38 38 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 10 19 5 28 29 5 28 29 6 30 31 6 30 31 12 32 33 12 32 33 6 7 25 6 7 25 14 15 14 15 1 13 1 13 8 26 27 8 26 27 8 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 17 16 17 16 17 2 19 2 19 20 36 20 36 18 34 35 18 34 35 21 37 21 37 22 38 22 38 39 40 41 39 40 41 39 40 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 157.2901 -24.4497 -28.7188 -151.5422 88.7743 94.1992 -28.6242 -148.3076 41.1531 -76.5546 164.7085 -83.0957 159.1966 40.4597 68.031 -55.928 -172.5296 -174.2981 61.743 -54.8587 -41.9246 79.382 -163.0098 146.2649 -92.4285 25.1797 -90.8561 89.0618 80.6022 -99.4798 -4.8756 174.8381 -176.6402 3.0735 145.0481 27.6079 -93.4828 18.5034 -98.9368 139.9725 -97.539 145.0208 23.9302 -121.7551 1.1539 120.6012 5.7073 128.6163 -111.9364 123.2579 -113.8331 5.6142 -37.3082 79.4022 -159.2386 81.1592 -162.1304 -40.7713 -158.196 -41.4856 79.8735 -154.4544 26.8134 -27.6992 153.5686 87.3096 -91.4226 -2.2758 179.4331 177.8049 -0.4863 -179.201 0.9179 0.7192 -179.1618 -11.0566 -134.79 110.229 169.2336 45.5002 -69.4808 -178.6366 -0.3669 0.1313 178.401 178.871 -1.6028 0.1256 179.6517 176.4593 55.8134 -63.0634 -60.2539 179.1002 60.2234 56.6827 -63.9632 177.16 -178.3481 0.536 -0.1404 178.7437 -0.3189 179.909 179.5588 -0.2133 -0.4366 179.112 -178.6944 0.8541 -0.0778 179.8402 -179.5895 0.3285 0.5532 179.8928 -178.3228 1.0168 -0.3271 -179.6621 179.4443 0.1093 0.4798 -179.71 -179.0686 0.7415 -0.2263 179.9638 179.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164444 0.000000 5.030291 3.933288 0.000000 2.271279 2.808449 3.573426 0.000000 2.734424 3.497393 2.487504 1.493131 0.000000 4.037994 4.530968 2.465843 2.544185 1.545322 0.000000 3.658147 3.096724 1.497946 2.542895 1.555848 2.470880 0.000000 5.147534 4.890302 1.503171 3.673736 2.449066 1.541448 2.383350 0.000000 5.857454 3.609209 1.500440 4.021143 3.409011 3.294746 2.499517 2.475755 0.000000 3.580566 2.377287 3.825225 1.439647 2.533185 3.070170 3.180274 4.011251 3.715431 0.000000 1.218216 3.286621 4.741273 1.421081 2.504669 3.749289 3.456076 4.916300 5.286784 2.486035 0.000000 6.325867 3.333166 2.499929 4.701605 4.286336 4.583460 3.041197 3.829338 1.510205 4.349977 5.752721 0.000000 2.426069 3.427553 5.903197 2.497256 3.868785 4.989870 4.675135 6.167813 6.158455 2.837092 1.514151 6.454056 0.000000 4.390465 1.371766 4.005729 2.506083 3.410742 4.078442 3.437425 4.624880 3.500022 1.420531 3.302913 3.662109 3.344205 0.000000 4.485318 3.651445 4.625772 2.455586 3.401499 3.369174 4.281511 4.434233 4.391736 1.402314 3.415981 5.252168 3.563998 2.420602 0.000000 6.956063 3.261795 3.752108 5.214041 5.164870 5.495495 4.112212 4.951485 2.509752 4.522765 6.200356 1.404609 6.593382 3.486715 5.320938 0.000000 6.597339 3.998290 2.895468 5.375514 4.768322 5.252266 3.273803 4.361340 2.545684 5.325390 6.243448 1.403163 7.050617 4.676683 6.381911 2.424206 0.000000 2.794449 4.739382 7.177248 3.803531 5.006993 6.185160 5.840681 7.412207 7.570467 4.343696 2.503287 7.810045 1.522920 4.829962 4.973935 7.977990 8.264406 0.000000 5.728891 2.423887 4.889917 3.788406 4.663034 5.047138 4.631793 5.467340 4.001843 2.460751 4.587439 4.056338 4.365983 1.401330 2.810870 3.431390 5.247006 5.809169 0.000000 5.793721 4.155237 5.402515 3.743646 4.646664 4.482855 5.281213 5.298703 4.794359 2.434077 4.659965 5.529444 4.527244 2.785154 1.398816 5.280657 6.807218 5.921877 2.424534 0.000000 7.741888 3.862614 4.890480 6.229344 6.253250 6.762293 5.086664 6.208863 3.800943 5.586955 7.027474 2.429309 7.283344 4.383767 6.476583 1.397540 2.796724 8.558434 4.250407 6.384532 0.000000 7.417472 4.496177 4.267961 6.360846 5.927092 6.563917 4.434321 5.748436 3.823063 6.249480 7.061004 2.426491 7.694292 5.373175 7.368146 2.794337 1.396524 8.820731 5.809825 7.689878 2.418650 0.000000 6.315023 3.681688 5.514112 4.259790 5.160602 5.205136 5.424049 5.755736 4.618494 2.820335 5.135853 5.001398 4.865107 2.412154 2.425620 4.432084 6.304364 6.290046 1.396985 1.397036 5.373238 6.992472 0.000000 7.951541 4.437233 5.100914 6.740575 6.583370 7.225065 5.221494 6.546686 4.317402 6.364706 7.420716 2.807588 7.801887 5.250097 7.411956 2.423296 2.424996 8.959070 5.389502 7.509384 1.397701 1.399260 6.595139 0.000000 2.218844 4.274386 3.252013 2.101707 1.126852 2.195201 2.199931 3.096477 4.393942 3.426494 2.515189 5.191606 4.022587 4.350367 4.250821 6.144258 5.456007 4.867832 5.664499 5.579798 7.147251 6.562610 6.171280 7.331271 0.000000 4.469611 4.498457 3.042535 2.609391 2.214290 1.102115 3.157179 2.191032 3.397312 2.648705 3.915324 4.736076 4.902955 3.729675 2.539687 5.414612 5.649393 6.199373 4.478776 3.536220 6.741784 6.928816 4.387677 7.404552 3.023674 0.000000 4.183694 5.491102 3.364236 3.163357 2.195101 1.101738 3.309236 2.202324 4.332663 3.886066 4.121210 5.634410 5.418594 5.038788 4.009504 6.589839 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3.609840 2.361193 2.158568 2.627284 2.235917 3.297454 1.099405 3.286563 2.609296 3.172458 3.293942 2.726580 4.338547 3.080496 4.470114 3.609123 2.972930 5.509961 4.330452 5.410865 4.473760 3.970242 5.347139 4.625995 2.907662 3.628949 4.257204 0.000000 3.554457 4.095610 2.126543 3.306034 2.201711 3.152354 1.105330 2.820010 3.382023 4.314825 3.793725 3.830861 5.177706 4.652554 5.430107 5.033940 3.681718 6.097303 5.942664 6.569541 5.901637 4.792501 6.782356 5.801688 2.283680 3.954119 3.829544 1.788847 0.000000 5.189697 5.736045 2.122594 4.292719 2.828808 2.198970 2.700067 1.107494 3.394853 5.009436 5.255642 4.603751 6.698733 5.689985 5.536274 5.873806 4.839946 7.767884 6.701565 6.568356 7.060011 6.221347 7.086339 7.211595 3.004317 3.092490 2.476290 3.766115 2.736179 0.000000 6.142757 5.622631 2.153219 4.586415 3.419297 2.242681 3.324960 1.103427 2.620158 4.780338 5.844320 4.064750 7.089221 5.302495 5.052651 5.129635 4.703876 8.376795 5.988736 5.765553 6.442360 6.105419 6.193210 6.860668 4.044915 2.481405 2.758015 4.153428 3.851423 1.790356 0.000000 5.527697 3.132106 2.186851 3.464393 3.159406 2.900281 2.805212 2.810583 1.117556 2.978129 4.770154 2.155365 5.565610 2.785934 3.599301 2.644090 3.424269 7.045240 3.280503 3.996997 4.042198 4.586850 3.849851 4.839893 4.242112 2.428862 3.957610 2.788792 3.852877 3.863064 2.942984 0.000000 6.729279 4.659211 2.093159 4.912810 4.145665 3.562372 3.425365 2.646011 1.109195 4.683804 6.196994 2.154505 7.179984 4.542003 5.211932 3.031457 3.081675 8.601642 4.951658 5.573083 4.302397 4.335222 5.446253 4.835576 5.077121 3.365646 4.503841 3.678742 4.186069 3.528266 2.317835 1.781692 0.000000 3.241469 3.828198 6.236836 2.702758 4.162719 5.055947 5.181781 6.380740 6.345177 2.629359 2.175711 6.821259 1.106420 3.300436 2.945551 6.901866 7.602923 2.191206 4.080062 3.803843 7.739567 8.365414 4.295520 8.432082 4.386457 4.854892 5.346102 4.894720 5.800406 6.946656 7.123812 5.574429 7.262534 0.000000 3.087485 2.767011 5.875586 2.832577 4.184747 5.400042 4.682931 6.417854 5.937792 2.889098 2.146163 6.038156 1.108770 2.904240 3.839628 6.058092 6.619962 2.185309 3.868499 4.619210 6.655469 7.164610 4.628107 7.184254 4.478305 5.315055 5.950528 4.077699 5.220542 6.970248 7.245401 5.336696 6.979492 1.768936 0.000000 4.465964 4.569528 5.145097 2.668273 3.424984 3.222169 4.755696 4.696482 5.155226 2.157467 3.497347 6.212688 3.814764 3.425032 1.095623 6.465442 7.285562 5.050548 3.913128 2.185457 7.696958 8.393700 3.440652 8.581759 3.948081 2.614103 3.295798 4.961605 5.598945 5.415320 5.079815 4.253349 5.700364 3.122829 4.334464 0.000000 7.096831 3.325132 4.127638 5.154407 5.251758 5.288475 4.592782 5.111948 2.738724 4.325367 6.214531 2.178673 6.576552 3.297216 4.978008 1.098569 3.434555 8.038016 3.051508 4.825473 2.181523 3.915728 3.933715 3.445618 6.316660 4.730766 6.348153 4.046761 5.538477 6.097283 5.128220 2.415328 3.112009 6.596931 5.965647 5.924020 0.000000 6.326419 4.651017 2.555161 5.443213 4.588472 4.956954 3.043014 3.920760 2.752729 5.775099 6.214490 2.161461 7.277655 5.412235 6.879649 3.425011 1.094995 8.401876 6.254151 7.561935 3.921145 2.191119 7.277673 3.453586 5.158345 5.317548 5.903671 2.951533 3.085183 4.163866 4.330168 3.754102 3.192680 7.812672 6.910688 7.395480 4.327621 0.000000 3.911179 5.272149 8.052635 4.670516 5.971373 7.172004 6.744227 8.372770 8.308990 4.952818 3.505258 8.505063 2.185023 5.285875 5.478524 8.564874 9.001673 1.105201 6.069371 6.242989 9.112001 9.517710 6.510167 9.572416 5.885081 7.184584 7.419254 6.309212 7.065992 8.759951 9.255822 7.698037 9.330766 2.538540 2.507910 5.606903 8.447163 9.182687 0.000000 2.662646 4.947282 7.175387 4.152127 5.147006 6.543094 5.739902 7.560520 7.683393 4.896190 2.778277 7.849282 2.187211 5.290193 5.736363 8.155812 8.111644 1.102604 6.389837 6.767711 8.693977 8.645639 7.052694 8.926185 4.858793 6.812134 6.805438 5.369778 5.822834 7.774523 8.554058 7.288624 8.738140 3.107326 2.558355 5.818932 8.246041 8.131439 1.796536 0.000000 2.897759 5.624131 7.517527 4.100594 5.176246 6.306716 6.198872 7.576275 8.036334 4.766271 2.841909 8.495656 2.193423 5.527697 5.193107 8.820168 8.965387 1.103834 6.520031 6.241157 9.564880 9.692664 6.835652 9.978170 4.830229 6.495312 6.331549 6.051407 6.399102 7.806564 8.495793 7.492728 9.000533 2.548851 3.108393 5.000418 8.728735 8.950747 1.793576 1.775057 0.000000 6.543500 2.714337 5.650189 4.675781 5.531467 5.882206 5.471175 6.409888 4.623248 3.457196 5.393322 4.393533 5.103716 2.178655 3.914679 3.484308 5.537293 6.490084 1.097227 3.444781 4.045924 5.904255 2.181590 5.269912 6.506953 5.168877 6.789320 4.752595 6.474354 7.409947 6.662074 3.784258 5.289891 4.888488 4.380464 5.010023 2.774887 6.351503 6.596657 6.925710 7.254021 0.000000 6.685490 5.326371 6.509593 4.655153 5.483341 5.077326 6.450382 6.243634 5.939961 3.454669 5.530414 6.800496 5.379664 3.926089 2.178505 6.570788 8.114043 6.670010 3.442646 1.094620 7.711045 9.059882 2.182929 8.888909 6.246546 4.090241 5.347445 6.419993 7.466648 7.182670 6.287297 4.844568 6.278828 4.483470 5.530227 2.521550 5.694634 8.502038 6.889444 7.543919 6.812548 4.352362 0.000000 8.484985 4.429977 5.917185 6.952286 7.137097 7.494344 6.171813 7.181195 4.728983 6.256769 7.705396 3.456540 7.859888 4.966375 7.110260 2.180708 3.922734 9.136152 4.681402 6.922191 1.096516 3.439075 5.786971 2.181163 8.094075 7.088362 8.589344 5.356862 6.886648 8.022816 7.297711 4.733195 5.122997 8.069513 6.992793 8.120875 2.510763 5.017560 9.395847 9.157475 10.012825 3.892137 7.827332 0.000000 7.861492 5.506877 4.953333 7.181132 6.673246 7.273603 5.129063 6.393440 4.742283 7.348328 7.717171 3.446947 8.468944 6.577881 8.565741 3.913437 2.175757 9.470912 7.206602 9.061758 3.437606 1.096073 8.441269 2.178507 7.234537 7.504101 8.275964 4.591441 5.126606 6.675639 6.765834 5.546727 5.176134 9.105721 7.827996 9.264657 5.011777 2.523964 10.076194 9.065471 10.220240 6.927343 10.073218 4.346472 0.000000 7.488513 4.633721 6.701624 5.383751 6.277565 6.149112 6.715599 6.953877 5.699616 3.941638 6.242712 6.029077 5.888736 3.439708 3.437305 5.300655 7.370633 7.267038 2.172040 2.182027 6.142184 7.995786 1.095428 7.464989 7.232964 5.158638 6.794976 6.326155 7.800519 8.014418 6.976734 4.629482 6.079552 5.215423 5.544053 4.353025 4.304004 8.050161 7.316912 7.996255 7.763439 2.505956 2.520396 5.964255 9.063911 0.000000 8.816562 5.412115 6.232304 7.803717 7.712663 8.291325 6.383509 7.684509 5.472517 7.541412 8.359111 3.946646 8.719982 6.397574 8.658308 3.445380 3.448167 9.798527 6.581107 8.801418 2.183005 2.183470 7.841998 1.095739 8.473148 8.205966 9.380779 5.575124 6.727812 8.256047 7.945511 5.913559 5.908745 9.212142 7.858449 9.562682 4.352682 4.362349 10.166563 9.535466 10.695702 5.946759 9.795237 2.515708 2.513478 8.216970 0.000000 5.155241 0.992692 4.267001 3.756965 4.327830 5.136054 3.772060 5.393298 3.612458 3.236299 4.300850 3.014615 4.416044 1.992748 4.413117 2.603938 3.733170 5.709178 2.573642 4.712450 3.066339 4.063412 3.963716 3.779085 5.186612 4.858648 6.150747 2.791964 4.577806 6.193082 5.930877 3.234761 4.586498 4.732853 3.596847 5.354238 2.724161 4.460937 6.069699 5.777723 6.556739 2.428456 5.793704 3.463655 4.957567 4.690861 4.539016 0.000000 0.3230824 0.1802168 0.1661817 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= 277 277 277 277 277 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 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= 18528 NPrTT= 94104 LenC2= 16602 LenP2D= 52165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.78D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.64410233428 -1034.64471121082 -0.000608876539 -1034.89952620494 -0.254814994120 -1033.58569749212 1.313828712811 -1034.93661491123 -1.350917419102 -1035.06982234150 -0.133207430275 -1035.08065461007 -0.010832268571 -1035.08223529153 -0.001580681453 -1035.08246922888 -0.000233937359 -1035.08248799611 -0.000018767229 -1035.08246141333 0.000026582784 -1035.08246015598 0.000001257348 -1035.08246225330 -0.000002097316 -1035.08246228008 -0.000000026785 -1035.08246237649 -0.000000096408 -1035.08246238065 -0.000000004163 -1035.08246238090 -0.000000000246 -1035.08246238096 -0.000000000059 -1035.08246238096 0.000000000000 -1035.08246238 19 1.030669363516e+03 -6.718353927590e+03 2.498570105400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40765992e-01 -1.82397421e+00 7.08952293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 1 1 -0.011774964 0.064393055 -0.029526164 0.013230451 0.001691333 -0.021955426 -0.003079453 -0.017519028 0.009028438 -0.000715525 -0.006594727 -0.005249523 -0.010855648 0.009222422 -0.004839810 -0.004516166 0.000373223 0.006527445 0.012703905 0.009846928 -0.009803399 0.010836316 0.014981174 -0.000674794 0.002577163 0.009558160 0.007645638 -0.001908542 0.005882012 -0.000915424 0.017845425 -0.048657076 0.034816887 -0.006157642 0.000778235 0.008960294 -0.001448943 -0.011029810 -0.001790039 -0.006077392 0.003061868 0.005085667 -0.002868866 0.002908495 0.004098114 -0.001551431 -0.002738468 0.002214294 0.000725107 0.010385708 0.002098313 -0.003395447 0.004859759 -0.005791659 -0.000478529 -0.002013514 0.000188683 -0.007143358 -0.003519867 0.011154139 -0.000092353 -0.011586686 -0.002056809 0.006085487 0.004909861 -0.005910344 0.002644721 -0.011331040 0.003185962 0.006096841 -0.002964135 -0.009398908 0.002702117 -0.015410507 0.001933355 0.001197774 -0.002539322 -0.002488578 -0.000274207 0.001761815 0.000708092 -0.000172743 0.004193036 0.006971050 -0.004236807 -0.000561560 0.000467890 -0.003666337 -0.001151476 0.001562822 0.002701411 -0.001679385 -0.001871812 0.000398017 -0.002160425 -0.000504423 -0.004109367 0.001283417 -0.002667021 0.002451354 0.001498836 -0.000429181 -0.001404174 0.002413687 0.002067862 -0.001090917 0.002326125 -0.000594860 -0.002955101 -0.002044170 0.004052010 -0.002074335 0.001100399 0.001552688 -0.002840128 -0.005887208 -0.002211064 0.001702504 0.001035239 -0.001384998 -0.002661499 0.001973365 0.002620042 0.003135043 -0.003763427 -0.004274132 -0.002090758 -0.001723764 0.003487667 0.000197184 -0.005684786 -0.001104679 0.002554344 0.002617236 -0.002735477 0.000345328 -0.003407944 0.001078612 0.002727984 -0.002333662 -0.004411375 -0.003217845 0.003246597 0.001083935 0.064393055 0.009629478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.09706651404 -1035.09710468781 -0.000038173766 -1035.09710372617 0.000000961634 -1035.09710495749 -0.000001231315 -1035.09710499766 -0.000000040178 -1035.09710502685 -0.000000029182 -1035.09710502783 -0.000000000984 -1035.09710502792 -0.000000000089 -1035.09710502792 -0.000000000001 -1035.09710503 9 1.029824126919e+03 -6.658675651255e+03 2.469191440669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801970 -18.719179 -14.024417 -13.986941 -9.984227 -9.983705 -9.955120 -9.928247 -9.926357 -9.924994 -9.924575 -9.922420 -9.918580 -9.918197 -9.917882 -9.914684 -9.911009 -9.910653 -9.909800 -9.902179 -9.902122 -9.893683 -9.893605 -9.871087 -0.982018 -0.933090 -0.857203 -0.840287 -0.783680 -0.779924 -0.714919 -0.692987 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1.232137 1.257639 1.269090 1.290193 1.297263 1.312547 1.343356 1.375462 1.400140 1.413514 1.482623 1.512040 1.525253 1.576748 1.620700 1.723008 1.820872 22.301745 22.325660 22.458713 22.515709 22.528034 22.542865 22.556127 22.572569 22.595426 22.610310 22.629337 22.639627 22.654078 22.663776 22.676104 22.684386 22.684908 22.705722 22.766084 22.778163 31.554460 31.575964 41.550612 41.580291 29.116127 29.117536 22.045496 22.049040 15.957978 15.955633 15.955147 15.958744 15.955918 15.954396 15.956962 15.954290 15.955820 15.955172 15.957802 15.955946 15.954476 15.956150 15.955900 15.954355 15.956519 15.956064 15.956683 15.957428 2.562232 2.419319 1.900250 1.819371 1.584560 1.504399 1.494457 1.575692 1.584559 1.736962 1.599598 1.617547 1.483950 1.534245 1.544605 1.626253 1.529024 1.429795 1.484980 1.441911 1.499211 1.409992 1.635351 1.023147 1.205732 1.287132 1.290366 1.326526 1.283744 1.299772 1.246817 1.227471 1.150041 1.111555 1.314568 1.216947 1.379967 1.371878 1.242943 1.394728 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80.071831 80.070837 105.842665 105.843983 1.029824126919D+03 PT10475.500S 2017-11-19T18:21:53.000+01:00 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 O O N N 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 H H -0.245556 -0.439981 -0.091931 -0.287073 -0.094249 -0.539146 -0.484892 -0.409326 -0.509379 0.268726 0.219416 0.435296 -0.488040 0.217150 -0.358135 -0.468870 -0.373769 -0.700497 -0.405267 -0.253806 -0.262741 -0.233487 -0.216782 -0.252117 0.279312 0.246979 0.247599 0.293589 0.239583 0.222296 0.213317 0.217334 0.233756 0.239953 0.251823 0.269931 0.269124 0.281158 0.211947 0.237996 0.222404 0.247546 0.234175 0.235528 0.232173 0.234621 0.234549 0.377763 0.00000 -9.98370 -9.95512 -9.92825 -9.92636 -9.92499 -9.92458 -9.92242 -9.91858 -9.91820 -9.91788 -9.91468 -9.91101 -9.91065 -9.90980 -9.90218 -9.90212 -9.89368 -9.89360 -9.87109 -0.98202 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97040 0.86670 1.17412 1.05512 1.15043 0.42635 0.24704 0.40464 1.13227 0.85944 0.94278 0.91580 1.10862 1.23241 1.12029 0.32963 0.43199 0.36926 1.15947 0.83077 0.83816 0.74531 1.11571 0.96949 0.90514 0.31525 0.11737 0.06977 1.15918 0.83100 0.81063 0.77559 1.07059 0.93851 1.07285 0.28184 0.07325 0.24752 1.17440 0.81400 0.73171 0.57735 0.85541 0.85893 0.86062 0.05017 0.11552 0.03808 1.17429 0.81418 0.72305 0.64000 0.87198 0.92925 0.86344 0.11318 0.25944 0.13386 1.17434 0.81407 0.72971 0.68156 0.80054 0.96350 0.86753 0.05968 0.28261 0.11163 1.17436 0.81415 0.73316 0.63994 0.84908 0.92277 0.84999 0.13078 0.17922 0.14710 1.17430 0.81408 0.72837 0.68503 0.91574 0.81931 0.91012 0.17211 0.10407 0.16789 1.17431 0.81395 0.75192 0.38943 0.87565 0.81968 0.89208 0.10832 -0.10336 0.02792 1.17460 0.81409 0.79244 0.26084 0.79682 0.87697 0.78906 0.11474 0.04699 0.11420 1.17443 0.81394 0.75854 0.39942 0.81082 0.91713 0.84452 0.04754 -0.20932 0.00593 1.17424 0.81415 0.72295 0.65270 0.88981 0.89086 0.90441 0.12359 0.16581 0.14702 1.17445 0.81383 0.77242 0.34754 0.82157 0.93502 0.77227 0.13685 -0.02317 0.05777 1.17442 0.81397 0.75560 0.54249 0.82301 0.92384 0.85896 0.21001 0.07225 0.14419 1.17437 0.81403 0.74729 0.57090 0.83489 0.91999 0.86454 0.24210 0.12376 0.18050 1.17439 0.81401 0.75206 0.56877 0.80763 0.95506 0.85025 0.12939 0.21862 0.10213 1.17424 0.81436 0.72433 0.69491 0.88978 0.91695 0.89924 0.18655 0.18082 0.20395 1.17433 0.81408 0.74555 0.54445 0.85362 0.89437 0.88570 0.22097 0.08997 0.15310 1.17438 0.81417 0.75099 0.54124 0.83464 0.89888 0.88192 0.17899 0.00099 0.17851 1.17442 0.81414 0.75346 0.52637 0.81253 0.93465 0.85599 0.13616 0.15721 0.08384 1.17442 0.81412 0.75542 0.53196 0.81924 0.91982 0.86197 0.19624 0.00401 0.15103 1.17443 0.81414 0.75638 0.53721 0.81338 0.93112 0.85572 0.12165 0.12684 0.08106 1.17442 0.81417 0.75465 0.53588 0.82177 0.91290 0.86833 0.19257 -0.00109 0.17026 0.51173 0.21364 0.51533 0.23698 0.51341 0.25559 0.51085 0.21669 0.51660 0.23404 0.51620 0.26251 0.51659 0.25926 0.51393 0.27449 0.51241 0.25419 0.51077 0.25323 0.50763 0.24042 0.51309 0.22658 0.51605 0.22961 0.51098 0.21253 0.51124 0.28422 0.50822 0.25297 0.50993 0.27049 0.51245 0.25351 0.51494 0.25238 0.51629 0.25364 0.51584 0.25664 0.51521 0.25303 0.51571 0.25392 0.47294 0.14919 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 N N 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 H H -0.286513 -0.442497 -0.066444 -0.260961 -0.076174 -0.522651 -0.485167 -0.440543 -0.491019 0.250094 0.219258 0.437042 -0.485542 0.191444 -0.318745 -0.472381 -0.372316 -0.685143 -0.376148 -0.254708 -0.248774 -0.228233 -0.211914 -0.243854 0.274625 0.247689 0.230997 0.272459 0.249360 0.221283 0.224152 0.211588 0.233398 0.235995 0.251951 0.260325 0.254344 0.276488 0.204531 0.238809 0.219580 0.234046 0.232677 0.230069 0.227520 0.231763 0.230369 0.377872 0.00000 4.89382959e-01 -1.84796680e+00 9.82283806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2439 -4.6971 2.4967 5.4629 -146.2737 -139.1879 -136.6549 6.3243 -12.9808 7.1044 -5.5682 1.5176 4.0506 6.3243 -12.9808 7.1044 14.2990 -57.5701 -9.0365 41.8008 -24.1947 -18.0763 18.6113 -11.3803 14.5155 -5.1538 -5941.5334 -2488.3742 -1947.6976 283.1287 -112.7866 258.3584 8.5352 36.2507 -9.6902 -1485.9488 -1181.7870 -737.7498 33.2092 -84.1480 105.1375 0 -1035.097105 5.212E-9 2.126E-5 -4.13984,1.1283178,3.0115222,4.7019628,-9.6508708,5.2819793 C01[X(C20H24N2O2)] 0.489383 -1.8479668 0.9822838 @ 0.000026279 -0.000038135 -0.000000008 0.000036955 0.000037200 0.000007698 -0.000039831 -0.000005444 0.000021322 -0.000001701 0.000032939 0.000084319 0.000023834 -0.000045582 0.000039985 -0.000056173 0.000044078 -0.000032077 0.000039337 0.000048239 -0.000057937 0.000014329 -0.000022166 0.000018716 0.000000021 0.000012269 -0.000023194 0.000027995 -0.000017758 -0.000077911 -0.000023533 -0.000002344 -0.000010978 0.000000879 -0.000050631 -0.000023970 -0.000042642 0.000010063 0.000012210 -0.000039711 -0.000042242 0.000059088 0.000022260 0.000000714 -0.000005905 0.000014008 0.000037719 0.000008556 0.000004110 -0.000007511 -0.000005171 0.000006424 -0.000004992 -0.000003359 0.000005118 0.000034181 0.000003812 0.000003566 -0.000001811 -0.000010339 -0.000002816 0.000025886 0.000001950 -0.000006236 -0.000002730 0.000013976 0.000005757 0.000007826 0.000002839 -0.000016300 0.000005624 0.000014017 -0.000000846 0.000014432 -0.000009273 0.000008202 -0.000021031 -0.000006839 0.000002992 -0.000015253 0.000001981 -0.000000204 -0.000017089 -0.000006935 -0.000016299 -0.000013544 0.000002061 0.000000892 0.000003985 -0.000006832 0.000003306 0.000005127 -0.000001238 0.000003516 -0.000003519 -0.000003236 0.000012313 0.000000458 0.000010397 0.000010830 0.000003996 -0.000009892 0.000011290 -0.000007372 -0.000016173 0.000007053 -0.000001561 0.000005277 -0.000004711 0.000000801 -0.000013089 -0.000002972 0.000001717 -0.000004616 0.000001876 0.000000989 0.000003818 0.000002621 -0.000003625 0.000011529 -0.000008548 -0.000014346 0.000001871 -0.000002801 0.000000818 0.000004620 0.000001703 0.000006205 -0.000004540 0.000003780 0.000007691 0.000004292 -0.000005630 -0.000000616 0.000001697 0.000003930 0.000005914 -0.000003960 -0.000001262 0.000005049 0.000005731 -0.000032964 -0.000014617 -0.000004291 300.2261999999998 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211454 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4240.inp" -scrdir="/scratch/" chk=000211454-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 000211454 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 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000068 0.092122 0.024993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.950079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2124.5630568810 288 672 288 87 87 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 0 300.2261999999998 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226477 0.000000 4.950070 4.008581 0.000000 2.331411 2.820439 3.604059 0.000000 2.757728 3.557153 2.487915 1.496575 0.000000 4.160063 4.496561 2.429910 2.586278 1.556084 0.000000 3.548427 3.270881 1.495264 2.589357 1.584618 2.479914 0.000000 5.104913 4.974574 1.493840 3.741068 2.433366 1.559414 2.342682 0.000000 5.768476 3.614923 1.486957 3.998096 3.339952 3.131698 2.510693 2.480814 0.000000 3.645501 2.415085 3.986128 1.442221 2.556635 3.067424 3.363012 4.193934 3.840068 0.000000 1.269353 3.318435 4.695764 1.408103 2.479135 3.792778 3.406400 4.904300 5.218678 2.486017 0.000000 6.277173 3.390407 2.517588 4.728595 4.298737 4.488391 3.124289 3.849926 1.526171 4.517650 5.736974 0.000000 2.457490 3.485563 5.931544 2.505235 3.874761 5.049260 4.702136 6.231683 6.180424 2.854059 1.533210 6.522430 0.000000 4.449835 1.401441 4.175843 2.500066 3.448627 4.034163 3.660005 4.794995 3.639573 1.425351 3.310827 3.861234 3.374757 0.000000 4.564813 3.704602 4.837465 2.477895 3.411770 3.376301 4.473251 4.682649 4.597568 1.415784 3.430854 5.486542 3.596261 2.440848 0.000000 6.955273 3.295519 3.791484 5.255179 5.187196 5.393794 4.227569 5.006944 2.549222 4.693361 6.222940 1.420160 6.705687 3.682828 5.569860 0.000000 6.543748 4.120148 2.921391 5.436475 4.838235 5.227940 3.366845 4.370806 2.568239 5.520481 6.243698 1.416488 7.122554 4.910190 6.628688 2.440337 0.000000 2.823340 4.828609 7.186634 3.831924 5.025355 6.274088 5.840704 7.452069 7.584079 4.374533 2.549549 7.872376 1.539291 4.883194 5.006661 8.094826 8.321180 0.000000 5.800965 2.466509 5.133817 3.793414 4.709336 4.994262 4.901816 5.702674 4.256112 2.466910 4.606318 4.375881 4.404155 1.416663 2.817673 3.776212 5.586025 5.866702 0.000000 5.890673 4.231963 5.684996 3.780753 4.681909 4.476828 5.536422 5.606017 5.101256 2.466862 4.695730 5.863977 4.580914 2.831488 1.412533 5.638025 7.147157 5.973828 2.448833 0.000000 7.788561 3.967591 4.952114 6.320412 6.334180 6.709387 5.243401 6.278568 3.857412 5.796446 7.106826 2.465884 7.450235 4.624206 6.752558 1.414997 2.826290 8.733745 4.625843 6.760572 0.000000 7.416266 4.669034 4.316533 6.465990 6.045567 6.572034 4.570563 5.779406 3.865588 6.479529 7.118468 2.457725 7.821477 5.646038 7.645577 2.817375 1.413389 8.937568 6.189038 8.059506 2.443447 0.000000 6.409045 3.745763 5.807367 4.288324 5.210446 5.175005 5.709240 6.055582 4.943525 2.846227 5.171791 5.368209 4.919332 2.449910 2.441157 4.828528 6.678595 6.352356 1.411318 1.414117 5.787720 7.399499 0.000000 7.998750 4.607339 5.167078 6.861463 6.707001 7.220315 5.387959 6.607032 4.376794 6.604935 7.516496 2.850909 7.976286 5.529812 7.706026 2.450885 2.454825 9.134993 5.785422 7.897586 1.415125 1.414658 7.020625 0.000000 2.233423 4.366503 3.232872 2.058814 1.103249 2.198912 2.195812 3.001963 4.314993 3.385186 2.459706 5.219429 3.980609 4.367028 4.153793 6.181839 5.561693 4.844301 5.676397 5.512629 7.260445 6.733766 6.151086 7.504151 0.000000 4.693814 4.276753 2.851206 2.686984 2.210719 1.104150 3.069232 2.195102 3.006827 2.607495 4.040737 4.387217 5.045017 3.523412 2.621246 5.048152 5.380709 6.402750 4.241884 3.525977 6.419691 6.680399 4.238755 7.131781 3.058223 0.000000 4.360923 5.443406 3.394489 3.147151 2.220255 1.103659 3.374593 2.233794 4.192177 3.745128 4.147922 5.576528 5.412859 4.901362 3.779568 6.490932 6.264179 6.489307 5.833089 4.923566 7.812522 7.620579 5.838760 8.311586 2.393439 1.786627 0.000000 3.609840 2.361193 2.158568 2.627284 2.235917 3.297454 1.099404 3.286563 2.609296 3.172458 3.293942 2.726580 4.338546 3.080495 4.470114 3.609123 2.972930 5.509961 4.330451 5.410864 4.473760 3.970243 5.347139 4.625994 2.907662 3.628948 4.257203 0.000000 3.554457 4.095610 2.126544 3.306035 2.201711 3.152354 1.105330 2.820011 3.382023 4.314825 3.793725 3.830861 5.177705 4.652554 5.430107 5.033939 3.681718 6.097302 5.942664 6.569542 5.901637 4.792501 6.782356 5.801687 2.283681 3.954119 3.829544 1.788847 0.000000 5.189697 5.736044 2.122594 4.292719 2.828808 2.198970 2.700067 1.107494 3.394853 5.009436 5.255642 4.603751 6.698733 5.689985 5.536274 5.873806 4.839946 7.767884 6.701565 6.568356 7.060011 6.221347 7.086338 7.211595 3.004317 3.092490 2.476290 3.766115 2.736180 0.000000 6.142756 5.622631 2.153219 4.586414 3.419296 2.242681 3.324960 1.103426 2.620158 4.780338 5.844320 4.064750 7.089221 5.302495 5.052651 5.129635 4.703876 8.376794 5.988736 5.765553 6.442360 6.105419 6.193210 6.860668 4.044914 2.481404 2.758014 4.153428 3.851423 1.790355 0.000000 5.527697 3.132106 2.186851 3.464393 3.159405 2.900281 2.805211 2.810582 1.117556 2.978130 4.770155 2.155365 5.565611 2.785934 3.599302 2.644090 3.424270 7.045239 3.280504 3.996997 4.042198 4.586850 3.849851 4.839893 4.242112 2.428861 3.957609 2.788792 3.852877 3.863063 2.942984 0.000000 6.729279 4.659211 2.093159 4.912810 4.145665 3.562372 3.425364 2.646011 1.109195 4.683805 6.196995 2.154505 7.179984 4.542003 5.211933 3.031457 3.081674 8.601642 4.951658 5.573083 4.302397 4.335221 5.446254 4.835575 5.077120 3.365646 4.503841 3.678742 4.186069 3.528266 2.317835 1.781692 0.000000 3.241469 3.828198 6.236836 2.702758 4.162720 5.055947 5.181781 6.380740 6.345178 2.629359 2.175711 6.821259 1.106421 3.300436 2.945551 6.901866 7.602923 2.191205 4.080062 3.803843 7.739567 8.365414 4.295520 8.432081 4.386457 4.854892 5.346102 4.894720 5.800406 6.946656 7.123812 5.574430 7.262534 0.000000 3.087486 2.767011 5.875586 2.832577 4.184748 5.400042 4.682931 6.417854 5.937793 2.889098 2.146163 6.038156 1.108770 2.904240 3.839628 6.058092 6.619962 2.185309 3.868498 4.619209 6.655470 7.164611 4.628106 7.184254 4.478305 5.315055 5.950528 4.077699 5.220542 6.970249 7.245401 5.336697 6.979493 1.768936 0.000000 4.465964 4.569528 5.145097 2.668273 3.424984 3.222169 4.755697 4.696482 5.155226 2.157467 3.497348 6.212687 3.814764 3.425031 1.095623 6.465442 7.285562 5.050547 3.913128 2.185457 7.696958 8.393700 3.440652 8.581758 3.948081 2.614103 3.295798 4.961604 5.598945 5.415320 5.079815 4.253349 5.700365 3.122829 4.334464 0.000000 7.096831 3.325132 4.127637 5.154407 5.251759 5.288475 4.592782 5.111948 2.738724 4.325367 6.214531 2.178672 6.576552 3.297217 4.978008 1.098569 3.434555 8.038016 3.051508 4.825473 2.181523 3.915728 3.933715 3.445618 6.316659 4.730766 6.348152 4.046761 5.538478 6.097283 5.128220 2.415329 3.112009 6.596931 5.965647 5.924020 0.000000 6.326419 4.651017 2.555160 5.443213 4.588472 4.956954 3.043014 3.920760 2.752728 5.775100 6.214490 2.161461 7.277655 5.412235 6.879649 3.425011 1.094996 8.401876 6.254150 7.561935 3.921146 2.191119 7.277674 3.453586 5.158344 5.317548 5.903670 2.951533 3.085183 4.163866 4.330168 3.754102 3.192679 7.812673 6.910688 7.395480 4.327621 0.000000 3.911179 5.272149 8.052635 4.670516 5.971373 7.172003 6.744226 8.372769 8.308991 4.952817 3.505257 8.505063 2.185023 5.285875 5.478523 8.564874 9.001673 1.105201 6.069370 6.242988 9.112001 9.517710 6.510167 9.572415 5.885081 7.184584 7.419253 6.309211 7.065992 8.759950 9.255821 7.698037 9.330766 2.538539 2.507910 5.606902 8.447162 9.182687 0.000000 2.662646 4.947282 7.175387 4.152127 5.147006 6.543093 5.739902 7.560519 7.683393 4.896190 2.778276 7.849281 2.187211 5.290193 5.736363 8.155812 8.111643 1.102604 6.389837 6.767711 8.693977 8.645639 7.052693 8.926185 4.858793 6.812133 6.805438 5.369778 5.822834 7.774523 8.554058 7.288624 8.738140 3.107327 2.558355 5.818932 8.246041 8.131439 1.796536 0.000000 2.897760 5.624131 7.517527 4.100595 5.176247 6.306716 6.198872 7.576275 8.036335 4.766271 2.841909 8.495656 2.193423 5.527697 5.193107 8.820168 8.965387 1.103834 6.520031 6.241157 9.564881 9.692664 6.835652 9.978170 4.830229 6.495312 6.331549 6.051407 6.399102 7.806565 8.495793 7.492729 9.000533 2.548851 3.108393 5.000418 8.728736 8.950748 1.793575 1.775057 0.000000 6.543500 2.714337 5.650189 4.675781 5.531468 5.882206 5.471176 6.409887 4.623248 3.457196 5.393323 4.393533 5.103717 2.178656 3.914679 3.484308 5.537293 6.490084 1.097227 3.444780 4.045924 5.904255 2.181590 5.269912 6.506954 5.168877 6.789320 4.752595 6.474354 7.409947 6.662074 3.784258 5.289891 4.888488 4.380464 5.010023 2.774887 6.351503 6.596657 6.925711 7.254021 0.000000 6.685489 5.326371 6.509593 4.655153 5.483342 5.077326 6.450382 6.243633 5.939961 3.454669 5.530414 6.800496 5.379664 3.926088 2.178505 6.570788 8.114043 6.670010 3.442646 1.094620 7.711045 9.059882 2.182929 8.888908 6.246545 4.090241 5.347445 6.419993 7.466648 7.182670 6.287297 4.844568 6.278829 4.483470 5.530227 2.521550 5.694635 8.502038 6.889444 7.543919 6.812548 4.352362 0.000000 8.484985 4.429977 5.917185 6.952286 7.137098 7.494344 6.171813 7.181195 4.728983 6.256769 7.705396 3.456540 7.859888 4.966375 7.110260 2.180708 3.922734 9.136151 4.681402 6.922190 1.096516 3.439075 5.786971 2.181163 8.094075 7.088362 8.589344 5.356862 6.886648 8.022817 7.297711 4.733196 5.122997 8.069513 6.992793 8.120875 2.510764 5.017561 9.395847 9.157475 10.012825 3.892137 7.827332 0.000000 7.861492 5.506877 4.953333 7.181132 6.673246 7.273603 5.129062 6.393440 4.742283 7.348329 7.717172 3.446947 8.468944 6.577881 8.565741 3.913437 2.175757 9.470912 7.206601 9.061758 3.437606 1.096072 8.441269 2.178506 7.234537 7.504100 8.275964 4.591441 5.126607 6.675639 6.765834 5.546727 5.176134 9.105721 7.827996 9.264657 5.011777 2.523964 10.076194 9.065471 10.220241 6.927343 10.073218 4.346472 0.000000 7.488513 4.633721 6.701624 5.383751 6.277566 6.149112 6.715600 6.953877 5.699617 3.941638 6.242713 6.029077 5.888736 3.439708 3.437305 5.300655 7.370633 7.267038 2.172040 2.182027 6.142184 7.995786 1.095428 7.464989 7.232964 5.158638 6.794976 6.326155 7.800519 8.014418 6.976734 4.629482 6.079553 5.215423 5.544053 4.353025 4.304004 8.050162 7.316912 7.996255 7.763439 2.505955 2.520396 5.964255 9.063911 0.000000 8.816562 5.412115 6.232304 7.803717 7.712663 8.291325 6.383509 7.684509 5.472517 7.541413 8.359112 3.946647 8.719982 6.397575 8.658309 3.445381 3.448167 9.798526 6.581107 8.801418 2.183005 2.183470 7.841999 1.095740 8.473148 8.205966 9.380778 5.575125 6.727812 8.256048 7.945512 5.913560 5.908745 9.212142 7.858449 9.562682 4.352682 4.362349 10.166562 9.535466 10.695702 5.946759 9.795238 2.515708 2.513478 8.216970 0.000000 5.155241 0.992692 4.267001 3.756965 4.327830 5.136054 3.772060 5.393298 3.612459 3.236299 4.300850 3.014615 4.416043 1.992748 4.413117 2.603939 3.733170 5.709178 2.573641 4.712450 3.066339 4.063413 3.963716 3.779085 5.186612 4.858648 6.150746 2.791964 4.577806 6.193082 5.930877 3.234762 4.586499 4.732853 3.596847 5.354238 2.724162 4.460938 6.069698 5.777723 6.556739 2.428456 5.793704 3.463655 4.957568 4.690860 4.539017 0.000000 C20H24N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:18,13,24,21,22,20,23,16,17,15,19,6,8,9,7,12,5,10,14,11,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,24.1/rA:48O1ONNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s3s6;s3;s4;s1s4;s9;s11;s2s10;s10;s12;s12;s13;s14;s15;s16;s17;s19s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3230824 0.1802168 0.1661817 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= 18528 NPrTT= 94104 LenC2= 16602 LenP2D= 52165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.78D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.66835222830 -1034.50467643451 0.163675793796 -1034.83446227154 -0.329785837037 -1034.92639102296 -0.091928751415 -1035.07488949053 -0.148498467568 -1035.09382652263 -0.018937032102 -1035.09627330965 -0.002446787026 -1035.09680640702 -0.000533097366 -1035.09683696039 -0.000030553367 -1035.09709771978 -0.000260759397 -1035.09709491194 0.000002807841 -1035.09709885410 -0.000003942151 -1035.09709878532 0.000000068771 -1035.09709894112 -0.000000155795 -1035.09709895553 -0.000000014411 -1035.09709895580 -0.000000000274 -1035.09709895590 -0.000000000100 -1035.09709895585 0.000000000052 -1035.09709896 18 1.029824256401e+03 -6.658676013367e+03 2.469191601129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049246. 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= 41616 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= 1.75D-14 1.00D-09 XBig12= 4.19D+02 6.87D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 8.66D+01 1.44D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.35D-01 4.79D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.21D-04 6.57D-04. 90 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.37D-08 1.01D-05. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.03D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.19D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.689 12.678 238.402 28.875 -12.402 210.967 357.003 40.956 474.488 85.408 -51.490 405.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6911S 2017-11-19T18:51:02.000+01:00 -18.80197 -18.71918 -14.02442 -13.98694 -9.98423 -9.98369 -9.95511 -9.92825 -9.92635 -9.92499 -9.92458 -9.92241 -9.91857 -9.91820 -9.91789 -9.91469 -9.91101 -9.91066 -9.90980 -9.90218 -9.90213 -9.89368 -9.89360 -9.87108 -0.98202 -0.93309 -0.85720 -0.84029 -0.78367 -0.77993 -0.71492 -0.69299 -0.69167 -0.68635 -0.67826 -0.67006 -0.64469 -0.61626 -0.58207 -0.57961 -0.56602 -0.55093 -0.53843 -0.52061 -0.51175 -0.50679 -0.49363 -0.46365 -0.45462 -0.44115 -0.43369 -0.42888 -0.42254 -0.41475 -0.40515 -0.40232 -0.39833 -0.39685 -0.38989 -0.37645 -0.37170 -0.36433 -0.35927 -0.35627 -0.34192 -0.34053 -0.33442 -0.32804 -0.32590 -0.32146 -0.31848 -0.31057 -0.30673 -0.30274 -0.30134 -0.29935 -0.29709 -0.29059 -0.28382 -0.27909 -0.24466 -0.23219 -0.22475 -0.21641 -0.20401 -0.18754 -0.16084 -0.06057 -0.04623 -0.04542 -0.04241 -0.01091 0.03221 0.06707 0.07020 0.07797 0.08382 0.09277 0.09674 0.10418 0.10700 0.10825 0.11219 0.12107 0.12335 0.12627 0.13021 0.13147 0.13537 0.13936 0.14410 0.15184 0.15378 0.15742 0.16358 0.16746 0.17210 0.17961 0.18102 0.18263 0.19031 0.19100 0.19727 0.19990 0.20551 0.20886 0.21067 0.22003 0.22319 0.22748 0.23474 0.24199 0.25167 0.25513 0.25675 0.26005 0.26956 0.27542 0.27704 0.28229 0.28754 0.28984 0.29118 0.29437 0.30352 0.31226 0.31273 0.32072 0.32874 0.33527 0.33923 0.34296 0.35202 0.35494 0.35617 0.35830 0.36429 0.36896 0.37295 0.37385 0.38402 0.38683 0.38863 0.39487 0.40642 0.40821 0.41266 0.42060 0.42469 0.42925 0.43394 0.43779 0.44241 0.44855 0.45530 0.45990 0.46539 0.47183 0.47792 0.48854 0.49321 0.50205 0.50468 0.51584 0.52377 0.53572 0.54521 0.56916 0.57782 0.58321 0.59124 0.59955 0.60418 0.61121 0.61633 0.63018 0.63159 0.65194 0.66259 0.66948 0.68001 0.68647 0.69998 0.71081 0.72821 0.73313 0.75945 0.76629 0.77244 0.78532 0.81353 0.83853 0.85857 0.88007 0.88696 0.89465 0.89767 0.90642 0.91384 0.92284 0.92463 0.93591 0.95889 0.96471 0.96741 0.97866 0.99189 1.01701 1.02847 1.03979 1.04784 1.05560 1.06893 1.08062 1.09844 1.10213 1.10640 1.11490 1.11853 1.13052 1.15040 1.15760 1.16004 1.17403 1.18666 1.19902 1.21286 1.23215 1.25763 1.26908 1.29019 1.29726 1.31255 1.34336 1.37546 1.40014 1.41350 1.48262 1.51205 1.52526 1.57673 1.62069 1.72300 1.82087 22.30175 22.32566 22.45871 22.51571 22.52804 22.54286 22.55613 22.57258 22.59543 22.61031 22.62934 22.63963 22.65408 22.66378 22.67610 22.68439 22.68491 22.70572 22.76609 22.77816 31.55447 31.57596 41.55061 41.58029 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 N N 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 H H -0.286505 -0.442491 -0.066358 -0.260979 -0.076062 -0.522510 -0.485274 -0.440704 -0.491042 0.250114 0.219263 0.437011 -0.485506 0.191475 -0.318836 -0.472216 -0.372388 -0.685112 -0.376147 -0.254624 -0.248847 -0.228293 -0.211930 -0.243766 0.274562 0.247625 0.230962 0.272468 0.249378 0.221334 0.224166 0.211577 0.233390 0.235995 0.251969 0.260346 0.254318 0.276488 0.204518 0.238810 0.219582 0.234045 0.232612 0.230087 0.227551 0.231750 0.230327 0.377868 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.286505 -0.064623 -0.066358 -0.260979 0.198500 -0.043922 0.036572 0.004795 -0.046075 0.250114 0.219263 0.437011 0.002458 0.191475 -0.058490 -0.217898 -0.095900 -0.022203 -0.142103 -0.022012 -0.018760 -0.000742 0.019821 -0.013439 0.00000 6.97999581e-01 1.70308374e+00 -1.10975125e+00 2.28689007e+02 1.26777414e+01 2.38402147e+02 2.88750559e+01 -1.24019499e+01 2.10966762e+02 -9.7112 -8.0184 -0.0005 -0.0001 0.0004 6.4638 19.5394 32.7233 42.7962 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 18.7347 32.6293 42.6311 55.3394 62.7227 71.9017 78.8249 88.8519 90.4186 128.0077 140.0249 181.7827 194.2887 198.6916 222.4522 244.6599 272.1014 295.8446 312.3052 320.5616 334.4992 344.5827 359.5819 398.1743 406.9492 423.2701 456.2584 471.2236 492.1496 515.3120 542.7691 553.6463 577.8144 592.4861 616.3186 625.9935 634.9087 671.2144 698.5251 707.1398 741.0135 745.8790 760.2196 799.4638 802.1207 805.4105 821.9294 829.9700 854.5534 866.9263 869.4322 913.2573 918.2229 935.9080 944.1614 957.5483 977.5651 982.5305 986.2602 990.4772 1001.3086 1009.0113 1023.8511 1025.2215 1034.6698 1036.2322 1059.5597 1077.2207 1081.3830 1081.9010 1089.7407 1108.6398 1113.5213 1151.1408 1170.0191 1170.5036 1174.5023 1179.1262 1184.1577 1209.8986 1237.8948 1243.1895 1250.9035 1255.8318 1262.5901 1271.7816 1278.3990 1291.4063 1298.4582 1307.4781 1318.1476 1326.2621 1348.3883 1358.3228 1377.7398 1387.9633 1389.1112 1394.9378 1434.4251 1438.7896 1448.1515 1464.6885 1466.6799 1468.2966 1470.7543 1474.9610 1480.7217 1482.8150 1494.8512 1585.3138 1590.3321 1593.6472 1604.7654 1611.6961 2874.6882 2982.5033 2983.3697 2986.4960 2995.3143 3006.1728 3014.3474 3036.1864 3045.1710 3069.8821 3083.9376 3088.8293 3103.7034 3104.9055 3114.1214 3121.8335 3124.9624 3134.8877 3137.4433 3148.8779 3151.9085 3163.7054 3169.2127 3523.2821 5.4375 5.2714 4.6824 3.3670 4.2000 4.0392 4.0414 2.1807 3.6402 4.2655 3.4745 3.9433 3.0108 1.2204 3.0635 4.4161 3.7418 4.1011 3.4195 2.8897 1.9194 1.5740 3.7250 2.9063 2.9271 4.0933 3.3460 2.8804 4.0225 3.0087 4.8589 3.3536 4.4575 3.7771 6.0910 3.5153 4.3814 4.3804 3.9991 2.4854 4.0793 1.4250 1.2680 4.4404 4.1051 1.4361 2.9761 3.8020 1.4803 2.0165 1.2654 2.5019 1.4421 2.4735 1.3657 1.9086 1.3557 2.1859 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