Gaussian 09 GINC-KIMIK2020 CBGUSER 000245539 EM64L-G09RevD.01 1-Feb-2018 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 312.3030999999998 0 1 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29241.inp" -scrdir="/scratch/" chk=000245539.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 000245539 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 32 14 14 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 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 4 6 7 5 8 9 12 14 13 15 21 25 26 22 27 28 23 29 30 24 31 32 16 17 19 16 18 20 17 33 18 34 19 35 20 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.6393 1.392 1.4858 1.4848 1.3921 1.4852 1.4855 1.4222 1.4237 1.4222 1.4237 1.5289 1.1132 1.1158 1.5289 1.1134 1.1155 1.5287 1.1158 1.1133 1.5291 1.1156 1.1133 1.455 1.4122 1.4115 1.455 1.4122 1.4115 1.3863 1.0865 1.3863 1.0865 1.3853 1.0859 1.3853 1.086 1.0952 1.0952 1.0933 1.0933 1.0986 1.0959 1.0954 1.0987 1.096 1.0953 1.0958 1.099 1.0954 1.0961 1.0983 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 6 5 5 8 2 2 12 3 3 13 2 2 2 21 21 25 2 2 2 22 22 27 3 3 3 23 23 29 3 3 3 24 24 31 16 16 17 16 16 18 4 4 17 5 5 18 4 4 19 5 5 20 1 1 10 10 10 12 11 11 13 10 10 14 11 11 15 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 7 7 8 9 9 12 14 14 13 15 15 21 25 26 25 26 26 22 27 28 27 28 28 23 29 30 29 30 30 24 31 32 31 32 32 17 19 19 18 20 20 17 33 33 18 34 34 19 35 35 20 36 36 10 11 11 12 37 37 13 38 38 14 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 121.8573 121.9508 116.0732 121.8699 121.9065 116.0837 120.7756 120.787 118.4341 120.8155 120.7447 118.436 111.3627 109.1011 109.7254 110.3144 110.1287 106.0648 111.8887 108.7641 109.4223 110.3288 110.1469 106.1135 111.8906 109.3635 108.7737 110.1197 110.3809 106.1365 111.3348 109.775 109.1145 110.1258 110.289 106.06 120.754 121.0571 118.134 120.7527 121.0539 118.1382 120.414 120.3721 119.2128 120.4098 120.3745 119.2138 120.2038 120.3762 119.4177 120.2107 120.3441 119.4438 119.7181 119.7091 120.5728 121.2799 119.5263 119.1902 121.2833 119.5225 119.1921 121.5221 119.2156 119.2513 121.5138 119.222 119.2559 111.4597 111.909 111.145 106.7338 107.5959 107.7618 111.4997 111.9452 111.2064 106.6694 107.5915 107.6832 112.0072 111.4735 111.1895 106.718 107.7052 107.5 111.8465 111.4553 111.1679 106.7004 107.7518 107.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 36 2 2 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 14 12 14 21 25 26 21 25 26 22 27 28 22 27 28 13 15 13 15 23 29 30 23 29 30 24 31 32 24 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 11 1 11 12 37 12 37 14 39 14 39 1 10 1 10 13 38 13 38 15 40 15 40 10 37 10 37 11 38 11 38 10 39 10 39 11 40 11 40 -4.495 176.179 179.6214 0.2955 90.3962 -147.6011 -31.7986 -93.492 28.5107 144.3132 86.4529 -151.4129 -35.9077 -89.655 32.4793 147.9845 -1.0956 179.6221 -176.6257 4.092 -85.9355 36.3508 151.8566 89.8401 -147.8736 -32.3678 -90.386 31.8204 147.6524 93.84 -143.9535 -28.1215 -179.7838 0.6033 -0.4423 179.9448 179.0138 -1.543 -0.3276 179.1156 -179.634 0.8742 -0.3355 -179.8272 179.1147 -1.3154 -0.1844 179.3855 -58.2183 61.2242 -178.2387 -179.516 -60.0734 60.4637 63.7432 -176.8142 -56.2771 -57.7738 61.6387 -177.8573 -179.0081 -59.5956 60.9085 64.172 -176.4155 -55.9114 -61.5958 57.9029 177.841 176.5511 -63.9502 55.9879 59.6883 179.1869 -60.875 -61.0878 58.2669 178.4148 176.9087 -63.7366 56.4113 60.1906 179.5454 -60.3067 31.6382 -148.3566 -145.6171 34.3882 -178.5607 2.1351 -1.227 179.4689 177.7685 -1.0172 0.4432 -178.3425 31.7374 -148.2678 -145.5087 34.486 -178.4039 2.1196 -1.0792 179.4443 177.8668 -1.0798 0.5506 -178.3961 1.2371 -179.4565 -179.1455 0.1609 0.983 -179.5388 -179.5194 -0.0412 0.3201 179.1053 -179.1285 -0.3432 0.0681 179.0144 -179.5057 -0.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 280 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 16352 LenP2D= 49365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.67D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00379 0.00384 0.00386 0.00447 0.00562 0.00602 0.00662 0.00836 0.00897 0.01342 0.01380 0.01738 0.01751 0.01766 0.01790 0.01831 0.01862 0.01954 0.01968 0.01984 0.01993 0.02008 0.02066 0.02069 0.02083 0.02115 0.02136 0.02143 0.02146 0.02263 0.02611 0.03425 0.03950 0.03964 0.04132 0.04266 0.05339 0.05350 0.05356 0.05377 0.05505 0.05539 0.05548 0.05549 0.05565 0.05591 0.05593 0.05596 0.09229 0.09548 0.09565 0.09568 0.12743 0.12959 0.12960 0.13036 0.14614 0.15915 0.15963 0.15977 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16034 0.16047 0.16074 0.16110 0.21493 0.21638 0.21943 0.21958 0.22005 0.22089 0.22928 0.23022 0.23442 0.23991 0.24438 0.24848 0.24954 0.24998 0.24999 0.25009 0.25498 0.26960 0.27794 0.29144 0.29528 0.29542 0.29732 0.31961 0.32004 0.32052 0.32187 0.32234 0.32245 0.32267 0.32608 0.32737 0.33774 0.33813 0.33833 0.33856 0.33874 0.33920 0.33985 0.34113 0.34129 0.34138 0.34152 0.34194 0.34203 0.34213 0.34222 0.34265 0.34270 0.34431 0.34548 0.34594 0.35223 0.35285 0.35335 0.35640 0.37122 0.37678 0.39591 0.40093 0.40414 0.41093 0.41136 0.42973 0.43105 0.43195 0.43934 0.45958 0.45997 0.46967 0.48052 0.48675 0.52206 RFO step: Lambda=-1.26212090D-07. 1 2 0.00136936 0.00000073 0.00000040 0.00000005 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.26964 2.64044 2.79244 2.79122 2.64095 2.79221 2.79107 2.71538 2.70995 2.71517 2.70971 2.92303 2.09116 2.08851 2.92413 2.09119 2.08879 2.92371 2.08913 2.09083 2.92390 2.08946 2.09052 2.79237 2.69622 2.69994 2.79294 2.69577 2.69951 2.64341 2.06659 2.64376 2.06690 2.65103 2.06664 2.65131 2.06699 2.07020 2.07023 2.06949 2.06946 2.08569 2.08843 2.08987 2.08563 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3.26976 2.64039 2.79238 2.79126 2.64087 2.79222 2.79106 2.71539 2.71004 2.71517 2.70975 2.92306 2.09113 2.08851 2.92414 2.09118 2.08876 2.92373 2.08913 2.09082 2.92398 2.08952 2.09045 2.79244 2.69620 2.69998 2.79307 2.69575 2.69953 2.64342 2.06663 2.64378 2.06693 2.65101 2.06665 2.65130 2.06702 2.07020 2.07023 2.06950 2.06947 2.08572 2.08847 2.08990 2.08567 2.08836 2.08998 2.08842 2.08545 2.08991 2.08832 2.08568 2.09007 2.12561 2.12439 2.03315 2.12427 2.12293 2.03597 2.12040 2.12276 2.04001 2.12104 2.12269 2.03944 1.98198 1.87949 1.91117 1.90954 1.92526 1.85129 1.98174 1.88084 1.90980 1.90955 1.92479 1.85214 1.98302 1.91093 1.87909 1.92388 1.91018 1.85163 1.98286 1.91196 1.87995 1.92394 1.90864 1.85136 2.11407 2.13377 2.03339 2.11414 2.13421 2.03306 2.11531 2.09998 2.06782 2.11553 2.10090 2.06665 2.11464 2.10194 2.06615 2.11516 2.10271 2.06531 2.09946 2.09951 2.08422 2.13236 2.05471 2.09608 2.13272 2.05486 2.09558 2.13011 2.07962 2.07172 2.13022 2.08081 2.07131 1.93877 1.93440 1.92893 1.88208 1.89121 1.88669 1.93835 1.93420 1.92975 1.88118 1.89238 1.88623 1.93467 1.93853 1.92877 1.88172 1.88692 1.89149 1.93392 1.93812 1.92917 1.88222 1.88701 1.89169 -0.09763 3.03926 3.05345 -0.09285 1.52586 -2.64020 -0.63464 -1.62475 0.49238 2.49793 1.52253 -2.64272 -0.63615 -1.61005 0.50788 2.51445 0.07896 -3.06782 -3.05566 0.08074 -1.50012 0.65915 2.66475 1.63484 -2.48908 -0.48348 -1.49635 0.66368 2.66997 1.65188 -2.47128 -0.46499 3.12662 -0.02907 -0.01048 3.11701 3.12797 -0.04676 -0.01813 3.09034 3.13370 0.00850 -0.00294 -3.12815 3.13236 -0.00832 -0.01419 3.12831 -1.05637 1.03562 3.12695 3.12659 -1.06460 1.02672 1.09644 -3.09475 -1.00342 -1.04260 1.04785 3.13900 3.13879 -1.05394 1.03721 1.10789 -3.08485 -0.99370 -1.04161 1.04995 -3.13329 3.08937 -1.10225 0.99769 1.05924 -3.13238 -1.03244 -1.03973 1.05169 -3.13130 3.08996 -1.10180 0.99839 1.06102 -3.13074 -1.03055 0.47154 -2.67197 -2.60041 0.53926 -3.09693 0.05464 -0.02114 3.13043 3.06700 -0.01053 -0.00798 -3.08551 0.48382 -2.65585 -2.59142 0.55210 -3.09746 0.03821 -0.01855 3.11713 3.07924 -0.01735 0.00110 -3.09549 0.03075 -3.12105 -3.09700 0.03439 0.01977 -3.11576 -3.13789 0.00976 0.02779 3.10560 -3.08134 -0.00352 0.01530 3.11212 -3.12718 -0.03036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.006118 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.083794e-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 R53 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 4 6 7 5 8 9 12 14 13 15 21 25 26 22 27 28 23 29 30 24 31 32 16 17 19 16 18 20 17 33 18 34 19 35 20 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.7302 1.3973 1.4777 1.4771 1.3975 1.4776 1.477 1.4369 1.434 1.4368 1.4339 1.5468 1.1066 1.1052 1.5474 1.1066 1.1053 1.5472 1.1055 1.1064 1.5473 1.1057 1.1063 1.4777 1.4268 1.4287 1.478 1.4265 1.4285 1.3988 1.0936 1.399 1.0938 1.4029 1.0936 1.403 1.0938 1.0955 1.0955 1.0951 1.0951 1.1037 1.1051 1.1059 1.1037 1.1051 1.106 1.1051 1.1036 1.1059 1.1051 1.1037 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 6 5 5 8 2 2 12 3 3 13 2 2 2 21 21 25 2 2 2 22 22 27 3 3 3 23 23 29 3 3 3 24 24 31 16 16 17 16 16 18 4 4 17 5 5 18 4 4 19 5 5 20 1 1 10 10 10 12 11 11 13 10 10 14 11 11 15 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 7 7 8 9 9 12 14 14 13 15 15 21 25 26 25 26 26 22 27 28 27 28 28 23 29 30 29 30 30 24 31 32 31 32 32 17 19 19 18 20 20 17 33 33 18 34 34 19 35 35 20 36 36 10 11 11 12 37 37 13 38 38 14 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 121.7927 121.7142 116.4907 121.7164 121.642 116.64 121.495 121.6185 116.8861 121.5279 121.62 116.8516 113.555 107.6942 109.5055 109.4073 110.3049 106.0708 113.5455 107.7645 109.4266 109.4102 110.2779 106.1197 113.6187 109.4922 107.6639 110.2267 109.446 106.0889 113.6033 109.5447 107.7235 110.2267 109.3611 106.078 121.1351 122.2513 116.5017 121.1372 122.2791 116.4825 121.1979 120.32 118.4774 121.2117 120.3713 118.4105 121.1569 120.4304 118.3868 121.1873 120.4731 118.3396 120.2854 120.2932 119.4213 122.1751 117.7276 120.0947 122.1962 117.7352 120.0678 122.0504 119.153 118.6989 122.0565 119.2199 118.6753 111.0871 110.8315 110.5223 107.8315 108.3559 108.101 111.0617 110.8239 110.5667 107.7806 108.423 108.0726 110.8532 111.0706 110.5098 107.8126 108.1108 108.3728 110.803 111.0538 110.5317 107.8395 108.1195 108.3843 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 2 2 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 14 12 14 21 25 26 21 25 26 22 27 28 22 27 28 13 15 13 15 23 29 30 23 29 30 24 31 32 24 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 11 1 11 12 37 12 37 14 39 14 39 1 10 1 10 13 38 13 38 15 40 15 40 10 37 10 37 11 38 11 38 10 39 10 39 11 40 11 -5.6278 174.1341 174.9575 -5.2806 87.4226 -151.2742 -36.3594 -93.1337 28.1695 143.0843 87.2277 -151.422 -36.4523 -92.2165 29.1338 144.1035 4.5094 -175.7348 -175.0343 4.7216 -85.941 37.7744 152.6874 93.6243 -142.6603 -27.7472 -85.7313 38.0129 152.9724 94.7029 -141.5528 -26.5933 179.164 -1.6436 -0.6086 178.5837 179.2019 -2.6795 -1.0258 177.0928 179.5792 0.5232 -0.1878 -179.2438 179.439 -0.4883 -0.7943 179.2784 -60.5208 59.3386 179.1654 179.1396 -61.001 58.8258 62.8249 -177.3157 -57.4889 -59.7446 60.029 179.8442 179.8303 -60.3962 59.4191 63.47 -176.7564 -56.9411 -59.6683 60.1708 -179.5132 177.0169 -63.144 57.172 60.7026 -179.4583 -59.1424 -59.5621 60.2666 -179.3995 177.0655 -63.1059 57.228 60.8141 -179.3573 -59.0234 27.0644 -153.0432 -148.955 30.9375 -177.4573 3.1288 -1.2187 179.3673 175.7478 -0.6106 -0.4451 -176.8035 27.748 -152.1444 -148.4649 31.6427 -177.4874 2.1841 -1.0644 178.6071 176.4427 -0.9946 0.0641 -177.3733 1.7678 -178.8318 -177.4391 1.9614 1.1444 -178.5197 -179.7816 0.5544 1.577 177.9513 -176.5791 -0.2048 0.8667 178.3175 -179.2044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4021205 0.0838801 0.0742079 -9.93976 -9.93967 -9.93915 -9.93882 -9.91793 -9.89166 -9.89151 -9.89017 -9.88962 -9.88900 -9.88857 -9.88823 -9.88811 -9.88806 -9.88792 -9.88748 -9.88734 -9.88731 -9.88714 -7.61013 -5.63184 -5.62897 -5.61953 -0.86805 -0.86783 -0.78124 -0.76380 -0.72760 -0.70780 -0.70764 -0.69030 -0.67756 -0.66932 -0.66777 -0.64009 -0.62936 -0.58602 -0.58439 -0.57639 -0.57081 -0.53753 -0.53384 -0.51813 -0.50809 -0.48714 -0.47782 -0.46382 -0.44478 -0.44292 -0.42701 -0.40956 -0.40814 -0.40342 -0.40243 -0.38969 -0.38920 -0.37525 -0.37468 -0.37329 -0.36999 -0.36356 -0.36294 -0.36022 -0.35404 -0.34623 -0.34050 -0.33587 -0.33154 -0.33107 -0.32731 -0.32446 -0.31299 -0.31051 -0.30924 -0.30805 -0.30531 -0.29655 -0.28636 -0.27354 -0.27272 -0.24706 -0.22028 -0.21662 -0.21641 -0.16034 -0.15816 -0.13911 -0.07344 -0.02874 -0.01576 -0.01065 0.03009 0.07138 0.07165 0.08064 0.08481 0.09001 0.09022 0.09966 0.10151 0.10315 0.10372 0.11370 0.11735 0.11786 0.12100 0.12466 0.12621 0.13141 0.13983 0.14677 0.14785 0.15508 0.15593 0.15847 0.15865 0.16314 0.16848 0.16895 0.17841 0.17912 0.18369 0.18397 0.18665 0.18995 0.19765 0.19828 0.20050 0.20352 0.20693 0.21377 0.22119 0.22674 0.22815 0.22893 0.23940 0.24119 0.24723 0.25078 0.25359 0.25719 0.27801 0.27880 0.28262 0.28407 0.28556 0.29404 0.29793 0.29997 0.30450 0.31418 0.31801 0.32323 0.33320 0.33362 0.33509 0.34031 0.34882 0.35403 0.35909 0.36314 0.36857 0.37753 0.38489 0.38701 0.39113 0.39203 0.39727 0.39798 0.40346 0.41003 0.42019 0.42345 0.42922 0.43423 0.43775 0.43995 0.44218 0.45078 0.45659 0.46259 0.46687 0.46931 0.47206 0.47621 0.48690 0.49637 0.50273 0.50764 0.51092 0.52670 0.53643 0.53885 0.54418 0.57946 0.59374 0.59627 0.59773 0.60707 0.61952 0.63527 0.63679 0.64674 0.66353 0.66683 0.66800 0.67117 0.69367 0.70679 0.72368 0.73067 0.74002 0.76562 0.80650 0.83162 0.84491 0.84662 0.86775 0.87500 0.87832 0.88324 0.88882 0.89480 0.92070 0.93771 0.94928 0.95242 0.95630 0.96749 0.98556 1.00020 1.00458 1.00833 1.02935 1.03050 1.05147 1.06488 1.07117 1.07473 1.07927 1.08503 1.09300 1.09350 1.10109 1.10402 1.10740 1.11965 1.12192 1.12820 1.13785 1.14202 1.14640 1.15362 1.16239 1.16373 1.17535 1.20673 1.22516 1.24815 1.24980 1.26585 1.31325 1.31501 1.40271 1.42504 1.45433 1.46103 1.50254 1.52224 1.56892 1.57329 5.17194 5.25465 5.26950 7.55799 22.30207 22.43291 22.50617 22.50644 22.52713 22.52821 22.56564 22.58899 22.59593 22.61250 22.62176 22.62312 22.63327 22.64756 22.64785 22.68092 22.75002 22.77138 22.78395 22.82433 22.82665 31.56660 31.56690 191.81708 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 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.2268 5.9416 -3.6165 6.9594 -91.9758 -158.0232 -155.0508 -1.3298 -6.8377 4.7176 43.0408 -23.0066 -20.0342 -1.3298 -6.8377 4.7176 -6.8021 53.9739 -101.9497 27.2340 58.9387 -56.7945 -28.3420 18.9201 -59.9554 12.1343 -13455.5347 -2304.4421 -1645.2720 -20.2566 141.1141 75.6872 554.6871 381.2613 496.0594 -2876.6861 -2834.2365 -698.2956 108.0782 133.2822 27.1897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3909690 0.0819903 0.0718173 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 20910 NPrTT= 103872 LenC2= 16229 LenP2D= 48889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.98D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1322.76229325893 -1322.89151528758 -0.129222028647 -1323.13240652052 -0.240891232940 -1322.41237993105 0.720026589467 -1323.13841238335 -0.726032452301 -1323.22320090385 -0.084788520492 -1323.22862608369 -0.005425179845 -1323.22966664254 -0.001040558850 -1323.22972938029 -0.000062737745 -1323.22973586519 -0.000006484904 -1323.23000012550 -0.000264260309 -1323.23000696922 -0.000006843724 -1323.23000513860 0.000001830621 -1323.23000716595 -0.000002027349 -1323.23000723542 -0.000000069471 -1323.23000723680 -0.000000001382 -1323.23000723705 -0.000000000241 -1323.23000723704 0.000000000000 -1323.23000723705 -0.000000000007 -1323.23000724 19 1.318077968050e+03 -7.233622318760e+03 2.522972252847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -8.92469832e-02 2.33758641e+00 -1.42284193e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 7 7 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 1 1 1 1 1 1 0.002391266 -0.055379068 0.033593875 -0.012093841 0.003220275 -0.003416746 0.011881814 0.005464089 -0.001474167 -0.009907108 0.006533279 -0.004285108 0.009336766 0.007380459 -0.004330330 0.003674529 -0.006906088 -0.004021514 0.005667781 0.004486925 0.006923805 -0.007760428 0.000000816 -0.006597556 -0.001178571 -0.004509507 0.007170450 0.002944406 0.003914241 0.000699454 -0.003265181 0.000829728 -0.003728463 -0.003315164 -0.000775049 0.001025302 0.003290194 -0.000846945 -0.000101294 -0.006118729 0.002133697 -0.002251229 0.006057730 0.003228857 -0.000986110 -0.001072391 0.025660426 -0.015579945 -0.001919465 -0.003691044 0.007298262 0.002149564 -0.007975278 -0.000944066 0.008918846 0.003584030 -0.004469871 -0.009034970 0.005035308 0.000093580 0.000071523 0.002615337 0.005826271 0.000457826 -0.003854185 -0.005334220 0.002360623 -0.003984108 0.005150672 -0.003079059 0.003399038 -0.004043782 0.004406463 0.000572322 0.000872170 -0.001236954 0.005579692 -0.004495103 0.002820137 -0.003503063 0.000522955 -0.006121969 -0.001981236 0.002548202 0.002497695 0.006647695 0.001642839 -0.003184040 -0.000955529 0.003086295 0.004949775 -0.003068417 -0.004011865 -0.003640315 -0.002674718 -0.001011714 -0.001934963 0.000497426 0.003876376 0.002598759 -0.003218253 -0.000474405 -0.000061503 0.000712424 -0.004639858 -0.000989953 0.004450164 -0.000204161 0.002531563 -0.000421371 -0.001021990 -0.002460423 0.000576073 0.001177782 0.001061949 -0.000189042 -0.000613417 -0.001115162 0.000441953 0.000325598 0.003641420 -0.001607299 0.001488262 -0.001275317 0.004694245 -0.004200923 -0.006047536 -0.001023449 0.004099092 0.003914521 -0.001541767 0.000330664 -0.005616129 -0.001599360 0.002575027 -0.001385188 0.004229503 -0.005884735 0.001951098 0.006154654 0.001229725 -0.003309758 -0.002116977 0.001090488 0.005783695 -0.003670187 -0.002455976 0.004623386 -0.002690717 -0.003269765 -0.004131453 -0.001267088 0.001003049 0.001272239 0.007407090 0.000198115 0.055379068 0.007005719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.24371878723 -1323.24373636214 -0.000017574912 -1323.24373565372 0.000000708417 -1323.24373645382 -0.000000800099 -1323.24373647497 -0.000000021146 -1323.24373647992 -0.000000004951 -1323.24373648046 -0.000000000544 -1323.24373648048 -0.000000000016 -1323.24373648051 -0.000000000034 -1323.24373648 9 1.317206864707e+03 -7.183513866583e+03 2.498340792188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.009569 -14.023979 -14.023884 -9.947235 -9.947063 -9.940471 -9.940422 -9.939670 -9.939613 -9.930032 -9.897289 -9.897227 -9.895450 -9.895421 -9.895037 -9.894603 -9.893989 -9.893915 -9.893862 -9.892910 -9.892902 -9.892887 -9.891700 -9.891658 -7.611202 -5.633753 -5.629917 -5.621051 -0.870788 -0.870670 -0.772976 -0.759509 -0.717867 -0.706606 -0.706547 -0.688571 -0.671121 -0.666142 -0.664112 -0.640206 -0.623416 -0.586651 -0.585413 -0.575252 -0.571748 -0.537697 -0.532535 -0.520275 -0.508004 -0.485169 -0.475449 -0.466974 -0.444774 -0.444113 -0.425438 -0.410254 -0.408290 -0.404050 -0.402390 -0.387816 -0.386652 -0.376763 -0.375528 -0.374271 -0.369039 -0.363550 -0.359770 -0.359662 -0.355357 -0.347466 -0.338428 -0.335766 -0.333475 -0.332691 -0.325780 -0.322365 -0.316721 -0.314095 -0.310220 -0.308462 -0.305342 -0.297746 -0.284998 -0.272083 -0.271691 -0.246966 -0.218810 -0.215462 -0.211722 -0.161553 -0.161260 -0.141834 -0.081786 -0.031579 -0.020828 -0.015790 0.024523 0.071754 0.072184 0.076285 0.081845 0.086637 0.087178 0.094653 0.097094 0.101227 0.103651 0.105706 0.117160 0.119540 0.123184 0.124601 0.128966 0.131759 0.132836 0.135269 0.144182 0.144357 0.153620 0.153828 0.155693 0.157128 0.163000 0.163971 0.175138 0.177631 0.180403 0.181425 0.182641 0.186824 0.195363 0.195426 0.198090 0.198738 0.202999 0.208922 0.218080 0.218379 0.224003 0.229661 0.237372 0.238946 0.245747 0.248183 0.250017 0.254457 0.273688 0.274351 0.276686 0.278106 0.281565 0.289450 0.293856 0.295232 0.299946 0.312177 0.313459 0.319129 0.329791 0.331751 0.338597 0.339818 0.348338 0.349804 0.352050 0.354816 0.364092 0.373704 0.377959 0.380493 0.384856 0.387014 0.390675 0.395894 0.400765 0.411197 0.413971 0.417190 0.420394 0.425508 0.430537 0.434144 0.437264 0.442277 0.447078 0.448108 0.457586 0.461505 0.464070 0.470275 0.479829 0.487198 0.494599 0.503340 0.507110 0.521464 0.523998 0.532622 0.541650 0.569310 0.579277 0.587579 0.593908 0.600464 0.616050 0.627250 0.633054 0.636422 0.644430 0.653850 0.660746 0.671501 0.679360 0.702189 0.722625 0.728491 0.737053 0.768070 0.797258 0.826620 0.838153 0.841976 0.855613 0.869077 0.875457 0.877600 0.883036 0.888140 0.926441 0.934707 0.948459 0.950348 0.955210 0.969622 0.982877 0.999891 1.000706 1.004277 1.021423 1.022945 1.047814 1.058311 1.065021 1.070072 1.075643 1.079296 1.084467 1.086258 1.097291 1.098177 1.102562 1.114086 1.119081 1.122112 1.127719 1.130836 1.137848 1.152032 1.156133 1.163590 1.169760 1.202034 1.220313 1.243088 1.245392 1.274254 1.317271 1.320205 1.402391 1.417851 1.449851 1.453354 1.500056 1.517191 1.562985 1.570156 5.171063 5.237648 5.260854 7.516916 22.298485 22.427048 22.510153 22.510347 22.525511 22.526430 22.558615 22.584103 22.590987 22.605029 22.611246 22.614938 22.628244 22.638383 22.638581 22.666649 22.736046 22.759554 22.767906 22.806844 22.807235 31.558492 31.559956 191.763702 121.096082 22.046785 22.046774 15.957075 15.957094 15.959035 15.959056 15.959079 15.959040 15.956219 15.953838 15.953915 15.954093 15.954215 15.957132 15.957142 15.957107 15.954200 15.954197 15.953989 15.957120 15.954205 15.954005 15.954002 18.391812 17.452108 17.460619 17.470974 1.803064 1.803096 1.502999 1.514575 1.601991 1.398466 1.398885 1.554683 1.591293 1.578364 1.610771 1.595698 1.794030 1.383672 1.380502 1.691751 1.523022 1.467775 1.453642 1.675284 1.460022 1.250444 1.089597 1.417354 1.228982 1.254433 1.364236 1.089373 1.114126 1.099227 1.085034 1.206463 1.181927 1.326787 1.305019 1.327781 1.258090 1.263631 1.173304 1.180119 1.175972 1.394359 1.154381 1.176787 1.152117 1.144326 1.089920 1.059655 1.168435 1.154470 1.150866 1.128792 1.431338 1.554588 1.355334 1.350875 1.594612 1.386747 1.128395 1.161059 1.510234 1.670367 1.612345 1.857033 1.692589 1.340726 1.424452 1.597865 1.673331 1.167441 1.169994 1.127846 1.049951 1.557680 1.548031 0.985886 0.906916 1.408575 1.263726 1.523192 1.330751 1.316669 1.358772 1.404652 1.358952 1.458155 1.806955 1.587555 1.072410 1.096871 0.969159 0.995465 0.915763 0.925860 1.114862 1.099877 1.199258 1.199301 1.319331 1.324746 1.318103 1.312057 1.095006 1.129304 1.306358 1.424344 1.372081 1.243244 1.557547 1.337156 1.398546 1.268487 1.266100 1.249712 1.219679 1.307923 1.297357 1.210238 1.557809 1.485974 1.553684 1.505005 1.386678 1.287223 1.834050 1.554627 1.522628 1.582374 1.555748 1.774188 1.764292 1.843309 1.709419 1.757946 1.631655 1.679129 1.739009 1.735387 1.839444 1.700471 2.057733 1.852057 1.919224 2.014171 2.031047 1.839400 2.006826 1.686376 2.176802 2.359744 2.126905 1.871014 2.014938 1.744726 1.809034 1.737064 1.951357 2.061693 2.104882 2.027637 1.958090 1.972536 2.131439 2.249561 2.250726 1.969753 2.128551 2.112821 2.066695 2.011777 1.964132 2.126921 2.433791 2.211319 2.168179 1.891071 2.175561 2.832248 2.455011 2.346928 3.320675 2.779231 2.590753 2.118668 2.174963 2.201250 2.220285 2.380470 2.293610 2.156936 2.212840 2.438899 2.371052 2.384868 2.770468 2.822982 2.926012 2.942485 2.937627 2.715166 2.776039 2.930725 2.894269 2.879735 2.795129 2.965496 2.944157 2.928332 2.916079 2.877443 2.676654 2.634217 3.107550 2.858267 3.029339 2.831076 2.781438 2.743044 2.586590 2.575565 2.704001 2.713329 2.647833 2.589588 2.661571 2.729834 2.942710 2.665761 2.729832 2.722449 2.809605 2.765641 2.778009 2.907371 2.642440 2.589794 2.579381 3.145472 2.794732 2.816073 2.797665 2.803263 2.779978 2.803269 2.989674 2.972910 4.127490 4.118161 13.857728 13.928363 13.840887 29.747477 57.411919 57.408319 57.407043 57.407127 57.409114 57.409032 57.416038 57.407786 57.406811 57.397309 57.379067 57.389373 57.396375 57.383069 57.383215 57.397263 57.392197 57.401389 57.401493 57.380652 57.381993 80.070260 80.070156 495.233199 1.317206864707D+03 PT5764.300S Thu Feb 1 09:00:05 2018 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74100 1.22741 0.97702 1.00872 1.05666 0.89458 1.81114 1.79332 1.79385 0.20952 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0.242002 0.217346 0.214745 0.216284 0.245096 0.215235 0.217588 0.242277 0.214853 0.00000 -1.22051289e-01 2.42758747e+00 -1.63224546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3102 6.1703 -4.1488 7.4419 -88.2924 -158.4456 -157.3480 -1.3817 -7.6196 4.5433 46.4029 -23.7503 -22.6527 -1.3817 -7.6196 4.5433 -12.6613 54.4085 -120.8172 27.0258 60.9027 -65.4810 -28.1114 21.8811 -67.1744 10.9182 -13664.6848 -2283.1162 -1805.8333 -3.5628 133.7349 97.1174 626.5813 412.2820 583.7062 -2934.3935 -2936.4579 -727.9900 111.6087 147.8367 35.8724 0 -1323.2437365 6.867E-9 2.063E-5 34.4994537,-17.6577453,-16.8417084,-1.027284,-5.6649494,3.3778521 C01 [X(C21H28N2S1)] -0.1220513 2.4275875 -1.6322455 @ 0.000005741 -0.000031578 0.000024606 0.000004387 -0.000036176 0.000001590 0.000028774 -0.000023948 0.000047240 -0.000049281 0.000051049 0.000021480 0.000031392 -0.000004673 -0.000098855 0.000019014 -0.000000425 0.000018274 0.000008986 0.000022521 -0.000017313 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-0.000007367 0.000008473 -0.000011174 -0.000012531 -0.000006393 0.000006629 0.000020593 0.000000124 -0.000005307 -0.000004787 -0.000000213 -0.000002101 0.000000237 0.000003498 -0.000000404 -0.000001308 -0.000002651 -0.000000115 -0.000001999 0.000009331 -0.000006354 -0.000000613 -0.000006224 0.000009302 -0.000004594 -0.000010752 -0.000002127 -0.000000223 0.000010668 0.000001569 0.000002564 -0.000013270 0.000004828 0.000004350 -0.000002874 0.000013832 -0.000005289 0.000003452 0.000011628 -0.000003934 -0.000011241 -0.000008470 0.000001402 0.000007597 -0.000008416 -0.000007025 0.000009196 0.000002537 -0.000003119 0.000002894 -0.000005335 0.000010179 0.000003674 0.000010447 -0.000001666 312.3030999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000245539 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.3030999999998 0 1 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29962.inp" -scrdir="/scratch/" chk=000245539-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 000245539 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 32 14 14 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 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000046 0.075773 0.023823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.294471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.7224987084 304 700 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H28N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52S1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3909691 0.0819903 0.0718173 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= 20910 NPrTT= 103872 LenC2= 16229 LenP2D= 48889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.98D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1322.80759302264 -1322.92609653351 -0.118503510868 -1323.13341254491 -0.207316011398 -1322.40356524742 0.729847297489 -1323.14767106035 -0.744105812938 -1323.21846809425 -0.070797033899 -1323.24170818132 -0.023240087070 -1323.24346272545 -0.001754544124 -1323.24364050608 -0.000177780634 -1323.24365659671 -0.000016090632 -1323.24377100050 -0.000114403789 -1323.24377706311 -0.000006062603 -1323.24377434716 0.000002715944 -1323.24377758353 -0.000003236369 -1323.24377772449 -0.000000140963 -1323.24377772741 -0.000000002920 -1323.24377772754 -0.000000000125 -1323.24377772754 -0.000000000003 -1323.24377772756 -0.000000000016 -1323.24377773 19 1.317206673277e+03 -7.183513253511e+03 2.498340303798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523268 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= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.87D+03 3.37D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 5.47D+02 3.61D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.46D+00 9.63D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 8.79D-04 3.35D-03. 87 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 8.35D-08 2.19D-05. 7 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 7.86D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.52D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.978 -0.401 303.610 11.153 -5.967 168.074 925.048 2.913 745.315 32.958 -34.825 284.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7286.800S Thu Feb 1 09:30:42 2018 -88.00956 -14.02399 -14.02389 -9.94726 -9.94707 -9.94047 -9.94043 -9.93967 -9.93961 -9.93004 -9.89731 -9.89723 -9.89547 -9.89542 -9.89503 -9.89460 -9.89399 -9.89394 -9.89387 -9.89292 -9.89290 -9.89289 -9.89171 -9.89166 -7.61119 -5.63374 -5.62991 -5.62104 -0.87079 -0.87068 -0.77298 -0.75951 -0.71787 -0.70661 -0.70655 -0.68857 -0.67112 -0.66615 -0.66412 -0.64021 -0.62342 -0.58665 -0.58542 -0.57526 -0.57175 -0.53770 -0.53254 -0.52028 -0.50801 -0.48517 -0.47545 -0.46698 -0.44478 -0.44411 -0.42544 -0.41026 -0.40829 -0.40405 -0.40239 -0.38782 -0.38665 -0.37677 -0.37553 -0.37427 -0.36904 -0.36355 -0.35977 -0.35966 -0.35536 -0.34747 -0.33843 -0.33577 -0.33348 -0.33269 -0.32579 -0.32237 -0.31672 -0.31410 -0.31022 -0.30847 -0.30535 -0.29775 -0.28500 -0.27209 -0.27170 -0.24697 -0.21882 -0.21547 -0.21173 -0.16156 -0.16126 -0.14183 -0.08179 -0.03158 -0.02083 -0.01580 0.02452 0.07175 0.07218 0.07628 0.08184 0.08664 0.08718 0.09462 0.09706 0.10123 0.10365 0.10570 0.11715 0.11954 0.12318 0.12460 0.12895 0.13175 0.13282 0.13526 0.14417 0.14435 0.15362 0.15383 0.15569 0.15713 0.16300 0.16397 0.17514 0.17763 0.18040 0.18142 0.18264 0.18683 0.19536 0.19542 0.19809 0.19874 0.20300 0.20892 0.21805 0.21837 0.22400 0.22963 0.23736 0.23889 0.24575 0.24817 0.25002 0.25443 0.27366 0.27435 0.27667 0.27811 0.28156 0.28942 0.29383 0.29522 0.29992 0.31214 0.31346 0.31914 0.32974 0.33174 0.33859 0.33982 0.34827 0.34982 0.35203 0.35481 0.36408 0.37368 0.37793 0.38048 0.38482 0.38701 0.39065 0.39583 0.40072 0.41117 0.41398 0.41717 0.42036 0.42550 0.43051 0.43412 0.43722 0.44222 0.44705 0.44810 0.45759 0.46150 0.46405 0.47026 0.47982 0.48718 0.49458 0.50330 0.50709 0.52144 0.52394 0.53260 0.54162 0.56929 0.57927 0.58756 0.59388 0.60044 0.61605 0.62723 0.63303 0.63643 0.64443 0.65382 0.66075 0.67151 0.67938 0.70219 0.72264 0.72847 0.73707 0.76806 0.79724 0.82663 0.83816 0.84194 0.85560 0.86906 0.87545 0.87760 0.88303 0.88814 0.92641 0.93470 0.94846 0.95034 0.95518 0.96960 0.98287 0.99988 1.00071 1.00428 1.02140 1.02292 1.04783 1.05833 1.06503 1.07007 1.07560 1.07927 1.08446 1.08626 1.09727 1.09817 1.10255 1.11409 1.11907 1.12210 1.12768 1.13082 1.13786 1.15202 1.15609 1.16359 1.16974 1.20200 1.22029 1.24309 1.24538 1.27432 1.31722 1.32015 1.40238 1.41784 1.44984 1.45334 1.50004 1.51717 1.56295 1.57014 5.17106 5.23764 5.26082 7.51693 22.29848 22.42704 22.51015 22.51035 22.52551 22.52643 22.55861 22.58410 22.59098 22.60502 22.61125 22.61494 22.62823 22.63838 22.63858 22.66664 22.73604 22.75955 22.76790 22.80683 22.80723 31.55848 31.55994 191.76372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S N N 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 H H H H H H -0.051912 -0.152808 -0.151705 0.442490 0.444052 -0.396849 -0.398604 -0.398062 -0.396885 0.507592 0.506495 -0.372272 -0.373362 -0.390131 -0.386963 -0.629572 -0.400710 -0.401192 -0.403634 -0.404649 -0.661276 -0.660861 -0.660583 -0.663421 0.221277 0.230563 0.222009 0.227382 0.227434 0.220733 0.226819 0.222378 0.226007 0.225692 0.226467 0.225554 0.264081 0.264043 0.262555 0.262978 0.241820 0.215538 0.216136 0.241993 0.217342 0.214731 0.216264 0.245099 0.215226 0.217586 0.242273 0.214845 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 S N N C C C C C C C C C C C C C C C C C C C C C -0.051912 -0.152808 -0.151705 0.442490 0.444052 0.054991 0.050786 0.050104 0.052312 0.507592 0.506495 -0.146264 -0.147670 -0.163664 -0.161409 -0.629572 -0.136629 -0.137150 -0.141079 -0.141671 0.012218 0.013205 0.016006 0.011283 0.00000 3.82382837e-02 -2.91955632e+00 2.14901917e-01 5.33977755e+02 -4.01297399e-01 3.03609913e+02 1.11528523e+01 -5.96747014e+00 1.68074494e+02 -7.6831 -3.8741 -0.0014 -0.0009 0.0010 7.6776 20.0791 28.5467 31.1939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8713 28.5357 31.0295 47.0784 61.4139 68.2986 75.6686 83.5303 95.9950 103.3865 110.5459 119.7534 149.9918 163.3941 187.4120 212.3841 214.3074 219.6144 221.7584 227.3162 265.5666 265.7286 306.4048 319.2994 325.8409 337.7905 394.5549 408.2265 411.6786 418.6430 436.9738 442.4420 455.6388 493.0349 516.2113 530.3407 540.0493 552.1957 578.6662 617.2285 632.2914 638.1297 696.2822 728.1290 735.8770 747.2089 785.4851 786.2203 786.4312 788.9378 804.0764 810.5299 824.4593 828.8552 887.7835 892.2637 893.0078 922.6993 923.2680 953.6510 960.3214 967.0631 974.2221 978.2265 997.9474 1006.3074 1015.0055 1017.6787 1072.9341 1073.2067 1077.2540 1077.9946 1094.5765 1095.7968 1130.8849 1138.8748 1160.5895 1160.8669 1200.0572 1200.5883 1201.9282 1202.8284 1240.3166 1267.2892 1268.7241 1287.5073 1288.2433 1304.8522 1319.6334 1320.5147 1339.2721 1340.6356 1348.0584 1351.8150 1359.2850 1367.7689 1384.8409 1386.9435 1389.1392 1389.7347 1399.5298 1401.5736 1444.2813 1446.3045 1466.8338 1466.9853 1468.5959 1469.8893 1476.7838 1477.0739 1482.6018 1482.8365 1492.3349 1493.0296 1502.0854 1503.6522 1521.5356 1523.5537 1534.1093 1540.5191 1614.0373 1625.3466 2983.0447 2983.9285 2983.9989 2984.6409 2990.3071 2990.9476 2995.9272 2997.2006 3039.2057 3041.1821 3045.1529 3046.4898 3078.9667 3079.6935 3079.9842 3080.8389 3092.7133 3092.8680 3094.0474 3094.4922 3136.3438 3137.0496 3137.8945 3140.4162 3159.2971 3161.7835 3164.4139 3166.9506 3.6037 4.3410 3.3657 5.0930 3.4156 3.2471 2.9897 3.1644 3.2800 4.2531 3.2934 3.5540 3.2629 3.4610 2.5988 2.2541 1.3105 1.3266 1.1829 1.4208 2.8504 2.9030 2.9964 3.4799 3.0522 3.3071 3.8141 3.5001 3.1750 3.0525 3.2540 3.5194 2.9942 3.1286 2.7684 3.0239 3.1611 2.7890 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