Gaussian 09 GINC-KIMIK2028 CBGUSER 000066487 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.28979999999973 0 1 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20487.inp" -scrdir="/scratch/" chk=000066487.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 12 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 12 39 11 13 8 18 33 14 21 36 7 8 11 12 13 15 10 11 16 13 17 14 15 32 19 34 20 35 22 23 20 37 38 24 25 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.3656 0.9683 1.2246 1.2247 1.4139 1.406 1.0156 1.4129 1.4068 1.0162 1.3965 1.4 1.4771 1.4001 1.4772 1.3953 1.3964 1.4771 1.4001 1.4772 1.4001 1.3952 1.3933 1.0868 1.3951 1.0867 1.3952 1.0867 1.3971 1.3972 1.3935 1.0861 1.0862 1.3968 1.3968 1.3949 1.0872 1.3949 1.0865 1.3949 1.087 1.3949 1.0865 1.3947 1.0861 1.3949 1.086 1.3947 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 18 14 14 21 7 7 8 6 6 12 4 4 6 10 10 11 9 9 13 2 2 6 1 1 7 3 3 7 5 5 12 8 8 14 9 9 19 10 10 20 4 4 22 16 16 20 17 17 19 5 5 24 18 18 26 18 18 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 39 18 33 33 21 36 36 8 11 11 12 13 13 6 15 15 11 16 16 13 17 17 6 9 9 7 14 14 7 10 10 12 15 15 14 32 32 19 34 34 20 35 35 22 23 23 20 37 37 19 38 38 24 25 25 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 111.1458 132.5234 113.6905 113.7158 132.5497 113.5198 113.9293 119.9178 120.4772 119.605 119.9117 120.4823 119.606 123.1433 116.8754 119.9813 120.4852 119.9092 119.6056 120.4746 119.9228 119.6026 122.3463 118.613 119.0407 121.9327 118.0845 119.9828 121.8819 119.0781 119.0399 120.7376 119.1584 120.104 120.1024 120.2791 119.5227 119.9863 121.4791 118.5345 119.9774 121.4435 118.5791 120.1722 120.1487 119.6791 120.1018 119.9501 119.9481 120.1025 119.9501 119.9474 120.1404 120.1224 119.7372 120.1647 120.5717 119.2636 120.151 121.5603 118.2661 120.1316 120.5839 119.2844 120.1232 121.523 118.3359 119.9988 120.0067 119.9946 120.0028 120.0064 119.9898 120.0011 119.9987 120.0002 120.0053 119.999 119.995 120.0036 120.0027 119.9936 120.0015 120.0016 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 18 18 33 33 8 8 33 33 21 21 36 36 14 14 36 36 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 4 4 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 13 13 1 1 7 7 5 5 12 12 9 9 34 34 10 10 35 35 4 4 23 23 4 4 22 22 16 16 37 37 5 5 25 25 5 5 24 24 18 18 40 40 18 18 41 41 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 47 1 1 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 8 8 8 8 18 18 18 18 14 14 14 14 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 7 14 6 15 6 15 22 23 22 23 12 15 12 15 24 25 24 25 12 13 12 13 4 15 4 15 2 9 2 9 1 14 1 14 3 10 3 10 14 32 14 32 13 17 13 17 2 6 2 6 19 34 19 34 3 7 3 7 20 35 20 35 5 15 5 15 8 32 8 32 20 37 20 37 19 38 19 38 26 40 26 40 27 41 27 41 17 38 17 38 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 49 -0.0695 179.9631 -150.0224 30.0506 33.2825 -146.6444 -150.0501 29.967 26.6443 -153.3386 149.9787 -29.9468 -29.5946 150.4798 149.9459 -30.0319 -30.4821 149.5401 -0.0245 179.978 179.9717 -0.0258 -179.8987 0.026 0.1049 -179.9703 179.9997 0.043 -0.004 -179.9608 -179.9562 0.0107 0.0413 -179.9918 179.9159 -0.0015 -0.0815 -179.999 179.9158 3.4913 -0.0136 -176.438 0.0061 -179.9939 -179.9945 0.0055 -179.9913 -0.0329 0.0093 179.9676 -0.0021 179.9957 179.9973 -0.0049 -179.9083 0.0115 0.0917 -179.9885 0.0029 179.9994 -179.9971 -0.0006 0.0451 179.9699 -179.923 0.0018 179.9257 -3.6228 -0.0004 176.4512 -0.0098 179.9991 179.9924 0.0013 -0.0148 179.9979 179.9887 0.0013 -179.963 0.0718 0.02 -179.9452 179.9716 1.7307 -0.0114 -178.2523 0.0182 -179.9945 -179.9907 -0.0033 -179.9657 -0.0338 0.0122 179.9441 179.9765 -1.5886 -0.0013 178.4335 -0.0215 179.9813 179.9441 -0.053 0.0044 -179.6433 178.3025 -1.3451 -0.0189 179.9967 -179.9517 0.0638 -0.0028 179.6805 -178.487 1.1962 0.0144 179.9154 -179.9884 -0.0875 -0.0058 -179.9068 179.6419 -0.2591 0.0148 -179.9183 179.9992 0.0661 -0.0039 179.9291 -179.6872 0.2459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 128976 LenC2= 19935 LenP2D= 60699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.01D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00687 0.01156 0.01445 0.01558 0.01598 0.01667 0.01679 0.01757 0.01803 0.01841 0.01887 0.01942 0.01979 0.01988 0.02046 0.02075 0.02105 0.02119 0.02122 0.02124 0.02134 0.02138 0.02142 0.02144 0.02150 0.02152 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02160 0.02164 0.02167 0.02192 0.02295 0.02492 0.02783 0.03912 0.06491 0.09199 0.13683 0.14759 0.15684 0.15893 0.15983 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16023 0.16029 0.16070 0.16242 0.21138 0.21708 0.21783 0.21996 0.22000 0.22024 0.22194 0.22574 0.22976 0.23217 0.23540 0.23615 0.23953 0.24528 0.24684 0.24899 0.24994 0.25122 0.25271 0.25682 0.28200 0.30337 0.33018 0.34005 0.34368 0.34680 0.35136 0.35150 0.35170 0.35203 0.35233 0.35247 0.35260 0.35265 0.35267 0.35271 0.35272 0.35276 0.35354 0.35644 0.35989 0.37740 0.39467 0.40683 0.41390 0.41920 0.42060 0.42141 0.42240 0.42438 0.42810 0.43793 0.43944 0.44622 0.44963 0.45183 0.45496 0.45788 0.45935 0.46056 0.46100 0.46248 0.46266 0.46336 0.46421 0.46437 0.46481 0.46500 0.46618 0.48173 0.49477 0.51914 0.62505 0.77127 0.82315 0.92339 1.10211 RFO step: Lambda=-4.51601802D-07. 1 2 3 0.00196169 0.00000192 0.00000000 0.00000113 0.00000020 0.00000020 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 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 2.58404 2.06876 2.46919 2.48712 2.61710 2.68163 1.99610 2.62320 2.67464 1.94349 2.72317 2.73050 2.74313 2.67545 2.75514 2.70893 2.70359 2.81616 2.67888 2.77084 2.68410 2.74512 2.65426 2.05834 2.66061 2.06755 2.65670 2.06777 2.68765 2.68927 2.68527 2.07010 2.06936 2.69166 2.68725 2.66388 2.07051 2.66636 2.06861 2.66038 2.07282 2.66705 2.06379 2.67398 2.07029 2.67269 2.07107 2.67468 2.07006 2.67011 2.07057 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-3.14057 -3.12270 0.01260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000032 0.008687 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.453658e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 12 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 12 39 11 13 8 18 33 14 21 36 7 8 11 12 13 15 10 11 16 13 17 14 15 32 19 34 20 35 22 23 20 37 38 24 25 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.3674 1.0947 1.3066 1.3161 1.3849 1.4191 1.0563 1.3881 1.4154 1.0284 1.441 1.4449 1.4516 1.4158 1.458 1.4335 1.4307 1.4902 1.4176 1.4663 1.4204 1.4527 1.4046 1.0892 1.4079 1.0941 1.4059 1.0942 1.4222 1.4231 1.421 1.0955 1.0951 1.4244 1.422 1.4097 1.0957 1.411 1.0947 1.4078 1.0969 1.4113 1.0921 1.415 1.0956 1.4143 1.096 1.4154 1.0954 1.413 1.0957 1.095 1.0947 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 8 8 18 14 14 21 7 7 8 6 6 12 4 4 6 10 10 11 9 9 13 2 2 6 1 1 7 3 3 7 5 5 12 8 8 14 9 9 19 10 10 20 4 4 22 16 16 20 17 17 19 5 5 24 18 18 26 18 18 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 39 18 33 33 21 36 36 8 11 11 12 13 13 6 15 15 11 16 16 13 17 17 6 9 9 7 14 14 7 10 10 12 15 15 14 32 32 19 34 34 20 35 35 22 23 23 20 37 37 19 38 38 24 25 25 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 104.6501 129.1794 111.5001 119.1653 131.455 112.1896 116.3554 118.0797 119.8624 122.0431 120.8471 121.9154 117.2369 117.7992 121.8844 120.2633 121.6194 119.1103 119.2696 119.5386 120.1392 120.3215 122.595 119.1953 118.2067 121.9488 117.2852 120.7398 120.0253 121.155 118.8195 113.8261 127.6409 118.4795 121.5365 118.2859 120.0073 120.4059 117.8387 121.7553 120.0788 118.2828 121.6384 117.6816 123.1422 119.0359 120.349 119.8722 119.7788 119.9164 120.1127 119.9708 117.1144 123.8908 118.9368 120.4185 119.0973 120.4821 120.0823 119.9041 119.9241 120.5864 119.3803 120.0305 119.9161 120.8539 119.1726 120.4612 119.4783 120.0594 120.7316 119.3135 119.9415 120.4214 119.4408 120.1365 121.0422 119.0181 119.9365 119.2518 120.3936 120.3505 119.0874 120.4411 120.4706 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 39 39 18 18 33 33 8 8 33 33 21 21 36 36 14 14 36 36 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 4 4 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 13 13 1 1 7 7 5 5 12 12 9 9 34 34 10 10 35 35 4 4 23 23 4 4 22 22 16 16 37 37 5 5 25 25 5 5 24 24 18 18 40 40 18 18 41 41 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 1 1 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 8 8 8 8 18 18 18 18 14 14 14 14 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 7 14 6 15 6 15 22 23 22 23 12 15 12 15 24 25 24 25 12 13 12 13 4 15 4 15 2 9 2 9 1 14 1 14 3 10 3 10 14 32 14 32 13 17 13 17 2 6 2 6 19 34 19 34 3 7 3 7 20 35 20 35 5 15 5 15 8 32 8 32 20 37 20 37 19 38 19 38 26 40 26 40 27 41 27 41 17 38 17 38 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 0.7265 178.8776 -170.0523 12.5922 5.3081 -172.0474 -147.9679 36.3868 36.9763 -138.669 174.6107 -8.1186 -5.3277 171.943 159.1711 -23.6335 -20.8925 156.3028 -0.0552 -179.7862 -178.6857 1.5834 -179.3543 -1.9541 -0.7556 176.6446 177.0495 -2.3186 -1.5249 179.107 179.4938 1.4057 -0.7631 -178.8512 179.9459 0.0475 0.2058 -179.6927 179.983 4.7287 2.6915 -172.5628 0.0641 179.7646 -179.6356 0.065 -177.8578 1.5323 1.8414 -178.7685 -0.1965 179.8228 -179.9033 0.116 179.2427 -0.8601 -0.4573 179.44 0.0955 -179.8585 179.7936 -0.1603 -1.3577 -178.8991 176.817 -0.7245 -178.4809 -3.307 -1.3214 173.8525 0.1688 -179.8426 -179.8513 0.1373 -0.1253 179.9369 179.8271 -0.1107 -176.8202 3.7002 -0.9903 179.5301 177.0514 0.4944 1.4622 -175.0948 -0.0061 179.9318 -179.9947 -0.0568 177.9545 -2.6611 0.6147 -180.0009 -178.1546 -0.9326 -1.0072 176.2148 -0.2505 -179.8649 179.2219 -0.3925 -0.705 -179.3711 175.8513 -2.8148 0.2992 179.8753 -179.0812 0.4949 0.4998 179.8459 -176.7689 2.5772 1.0193 -179.7107 -179.3685 -0.0986 -0.5416 -179.8118 178.1161 -1.1541 -0.8138 179.5421 179.613 -0.0311 0.4155 -179.9406 -178.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.28979999999973 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.011812 0.000000 2.566250 5.343267 0.000000 5.569390 2.609596 6.063789 0.000000 2.760284 6.413284 5.121762 4.812374 0.000000 3.682304 2.370086 3.613192 2.474607 4.206573 0.000000 2.418208 3.616384 2.364929 3.737186 3.718491 1.396451 0.000000 4.157939 2.829895 4.783713 1.413885 3.700724 1.400036 2.420826 0.000000 5.144489 2.326831 3.591947 4.380685 6.541095 2.546011 2.903783 3.823798 0.000000 4.330705 3.588249 2.332446 5.199436 6.238515 2.903949 2.546087 4.303787 1.396449 0.000000 4.912980 1.224619 4.119398 2.904526 5.683605 1.477137 2.494883 2.487033 1.477126 2.494971 0.000000 1.365592 4.788600 2.821303 4.205310 2.440943 2.420817 1.400111 2.792916 4.303697 3.823955 3.777675 0.000000 2.854935 4.119142 1.224675 4.969465 4.927937 2.494987 1.477182 3.777737 2.494888 1.477180 2.894981 2.487149 0.000000 2.367571 5.028219 4.215037 3.681655 1.412946 2.793718 2.420616 2.416237 5.158737 4.966702 4.270814 1.395216 3.769200 0.000000 3.646901 4.223592 5.021159 2.393620 2.419950 2.420578 2.793767 1.395270 4.966590 5.158874 3.769132 2.416210 4.270908 1.393322 0.000000 6.519109 2.758945 4.752410 5.246175 7.918644 3.823871 4.303692 4.973078 1.400105 2.420778 2.487091 5.703702 3.777668 6.524981 6.219655 0.000000 5.203420 4.747079 2.767886 6.573356 7.414094 4.303817 3.823886 5.703752 2.420911 1.400067 3.777774 4.973169 2.487067 6.219701 6.525063 2.792977 0.000000 6.562428 3.738697 7.316120 1.406026 5.309200 3.787769 4.970029 2.581330 5.678760 6.527137 4.210612 5.231660 6.260581 4.437350 3.059374 6.452079 7.895476 0.000000 7.123795 4.153119 4.976849 6.606139 8.868842 4.966573 5.158725 6.219546 2.420562 2.793679 3.769067 6.524986 4.270819 7.517417 7.387151 1.395110 2.416344 7.829327 0.000000 6.561517 4.969316 4.162077 7.174118 8.648522 5.158808 4.966582 6.524979 2.793784 2.420495 4.270869 6.219653 3.769077 7.387197 7.517470 2.416260 1.395197 8.463513 1.393517 0.000000 4.067927 7.287058 6.450232 5.332792 1.406772 5.253974 4.963083 4.481110 7.690871 7.495271 6.705108 3.759573 6.228786 2.581415 3.103188 9.038662 8.703654 5.472392 10.057736 9.909226 0.000000 7.795420 4.396056 8.489459 2.429694 6.442104 4.901534 6.150532 3.756713 6.555985 7.535643 5.107253 6.459144 7.396023 5.640154 4.247168 7.151180 8.874030 1.397109 8.546136 9.317294 6.525716 0.000000 6.577896 4.654529 7.588643 2.429481 5.076785 4.331024 5.307433 3.122276 6.358491 7.059978 4.952822 5.344941 6.636459 4.424129 3.191248 7.216728 8.420519 1.397194 8.547902 9.080656 4.969248 2.416015 0.000000 4.965488 8.511273 7.464742 6.472391 2.429665 6.480114 6.136806 5.687319 8.911527 8.665183 7.938216 4.866321 7.350888 3.755636 4.292671 10.268622 9.837751 6.536213 11.269883 11.076483 1.396777 7.437733 6.068962 0.000000 4.818355 7.180784 6.977712 5.110641 2.429479 5.382041 5.314924 4.477889 7.814552 7.768616 6.737055 4.314224 6.625817 3.122353 3.235232 9.096891 9.017682 4.979498 10.178786 10.143553 1.396816 6.066218 4.165062 2.416113 0.000000 8.864974 5.683219 9.724134 3.705393 7.235939 6.168313 7.371826 4.960428 7.861133 8.837108 6.416110 7.562815 8.657351 6.615585 5.244736 8.425857 10.177815 2.419921 9.819029 10.614863 7.067625 1.394861 2.789829 7.874994 6.430758 0.000000 7.815868 5.885448 8.948513 3.705191 6.052361 5.725452 6.684586 4.499023 7.697239 8.435196 6.293896 6.636553 8.018202 5.614893 4.433089 8.481610 9.784971 2.419857 9.820625 10.407830 5.662056 2.789599 1.394894 6.597467 4.680046 2.415888 0.000000 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AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123092 0.000000 2.436022 5.556112 0.000000 5.599120 2.589600 6.110265 0.000000 2.640987 6.560595 4.932409 4.966971 0.000000 3.745951 2.420324 3.723880 2.423278 4.277523 0.000000 2.433756 3.711546 2.403778 3.728298 3.697361 1.441038 0.000000 4.214368 2.924884 4.878280 1.384912 3.794557 1.444918 2.474781 0.000000 5.120261 2.414087 3.709224 4.348757 6.517821 2.524464 2.874663 3.870770 0.000000 4.276034 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7.560883 8.759966 1.423098 8.916981 9.453408 5.172136 2.452082 0.000000 4.662645 8.802418 7.079096 6.896216 2.422746 6.624252 6.093606 5.935436 8.908115 8.528081 8.068014 4.751165 7.157677 3.749242 4.523057 10.307631 9.643455 7.012749 11.234116 10.936572 1.424364 8.087814 6.500094 0.000000 5.073953 7.500184 7.253175 5.246963 2.503997 5.651688 5.602218 4.596203 8.136948 8.105200 7.026332 4.545871 6.931915 3.163155 3.225650 9.456863 9.396081 5.047956 10.569827 10.544866 1.422031 6.161671 4.256853 2.451741 0.000000 8.955530 5.600324 9.801984 3.731025 7.509440 6.149038 7.402735 4.942885 7.844069 8.859773 6.382606 7.640363 8.678050 6.706849 5.316194 8.417393 10.216516 2.457666 9.824206 10.647397 7.438774 1.409663 2.826909 8.622902 6.549939 0.000000 8.005187 6.130061 9.238974 3.774365 6.234971 5.902139 6.897953 4.540980 8.000431 8.757209 6.541343 6.805018 8.280173 5.674366 4.433416 8.838273 10.155181 2.455403 10.212247 10.810985 5.942201 2.820901 1.410974 7.154715 4.803418 2.440988 0.000000 6.056392 9.888903 8.476882 7.785336 3.723997 7.819568 7.406997 6.979337 10.183036 9.874701 9.254421 6.094502 8.524772 4.983500 5.547835 11.568778 11.019618 7.675048 12.546191 12.297950 2.459963 8.657174 6.998543 1.407810 2.828970 8.985635 7.400579 0.000000 6.377362 8.755253 8.623392 6.376166 3.774622 7.018473 7.010483 5.887037 9.519745 9.514741 8.366345 5.936485 8.337970 4.559473 4.555335 10.822202 10.806388 5.940470 11.959204 11.954232 2.452741 6.897818 4.993980 2.815263 1.411341 7.027019 5.172238 2.438073 0.000000 9.040031 6.425767 10.139190 4.263960 7.323199 6.613567 7.746710 5.288132 8.535390 9.437180 7.055468 7.785555 9.098494 6.699035 5.373804 9.229536 10.825074 2.847121 10.632476 11.363969 7.044304 2.451903 2.455752 8.200222 5.955341 1.415008 1.414327 8.403389 6.240160 0.000000 6.806745 9.876722 9.177658 7.567679 4.262386 8.000258 7.814093 6.968030 10.467213 10.327787 9.396067 6.606502 9.057968 5.322451 5.570709 11.812168 11.559227 7.213491 12.888364 12.775011 2.849277 8.128843 6.354966 2.450130 2.458659 8.262333 6.524983 1.415379 1.412960 7.514363 0.000000 4.566974 5.000233 6.116169 2.691352 2.802017 3.467328 3.931395 2.172822 5.980969 6.266806 4.698450 3.448928 5.387289 2.165519 1.089224 7.199960 7.661157 2.744209 8.427759 8.631590 2.975910 3.920098 2.583376 4.298907 2.633271 4.708269 3.669524 5.101107 3.807413 4.611181 4.909655 0.000000 6.056913 1.662340 6.155874 1.056291 5.802414 2.465873 3.899699 2.026332 3.771153 4.839079 2.317274 4.707009 4.903069 4.500471 3.348733 4.447642 6.162525 2.142530 5.848663 6.584872 6.510638 2.704165 3.357889 7.838566 6.278819 4.073573 4.532518 8.781965 7.428811 4.829563 8.609429 3.712738 0.000000 7.239908 2.447412 5.828852 5.027021 8.373949 4.119675 4.897471 5.126599 2.157600 3.435878 2.677869 6.298967 4.658329 7.007320 6.491417 1.094098 3.927355 6.223959 2.191063 3.456894 9.509662 6.558921 7.314998 10.729156 9.677245 7.861672 8.502953 11.928909 10.997620 8.756215 12.060429 7.285833 4.101764 0.000000 4.947977 5.842575 2.516417 7.318083 7.356397 4.963456 4.144904 6.376384 3.450269 2.165082 4.712926 5.046913 2.696059 6.459144 6.990027 3.927409 1.094218 8.716182 3.450768 2.188068 8.768425 9.632083 9.388374 9.569250 9.568604 11.007501 10.796775 10.965640 10.966861 11.546378 11.614772 8.073495 7.002851 5.021014 0.000000 2.089765 7.067095 4.514881 5.753463 1.028449 4.686234 3.807411 4.484402 6.679443 6.107378 6.097128 2.395465 4.683679 2.015683 3.343800 8.096503 7.140686 6.363622 8.888561 8.470086 2.086470 7.591818 6.177264 2.574785 3.366955 8.485964 7.249183 3.966694 4.517260 8.339189 4.769950 3.783337 6.502696 8.664451 7.015627 0.000000 8.197571 4.877395 6.175646 7.380015 9.911917 5.946004 6.220080 7.208924 3.443006 3.921883 4.680401 7.604968 5.388130 8.637458 8.440135 2.172247 3.437239 8.656352 1.095451 2.182979 11.193043 9.067587 9.678913 12.298329 11.570972 10.385484 10.924211 13.599431 12.949917 11.256418 13.909746 9.362916 6.536052 2.529437 4.357377 9.973800 0.000000 7.298913 6.156883 4.934086 8.286458 9.502619 6.263612 5.943739 7.694892 3.938431 3.442407 5.428443 7.125858 4.674237 8.424291 8.640335 3.443909 2.172638 9.675608 2.184726 1.095059 10.889219 10.352317 10.539052 11.812803 11.528860 11.731032 11.897740 13.190571 12.939981 12.454562 13.721755 9.683912 7.673507 4.362918 2.529287 9.306017 2.512088 0.000000 1.094741 6.049712 1.415467 5.994397 3.719923 3.835994 2.397736 4.640506 4.641525 3.574234 4.778497 1.955888 2.157755 3.295438 4.411036 5.953093 4.249644 7.136356 6.370193 5.647299 5.105476 8.326882 7.391807 5.738151 6.129463 9.535687 8.732955 7.134865 7.452667 9.723824 7.901340 5.389985 6.279468 6.798744 3.924319 3.171830 7.459670 6.345846 0.000000 8.023747 3.834823 8.448568 2.632318 7.134183 4.793559 6.141507 3.915077 6.111157 7.220517 4.730065 6.679113 7.245771 6.076142 4.730086 6.571713 8.511243 2.176891 7.958148 8.833785 7.445104 1.095667 3.441974 8.666433 6.925416 2.180508 3.916542 9.325176 7.738525 3.446714 8.910909 4.509447 2.536304 5.990678 9.364326 7.985888 8.486536 9.898902 8.414116 0.000000 6.022861 5.065874 7.258819 2.755093 4.515119 4.225020 5.016744 2.957901 6.460391 7.001953 5.102521 4.856939 6.384609 3.829360 2.725427 7.479158 8.384074 2.185587 8.772873 9.176185 4.531027 3.445148 1.094663 5.903691 3.642285 3.919797 2.174887 6.464665 4.505311 3.443846 5.881835 2.293464 3.667385 7.368596 8.926808 5.466805 9.598186 10.241734 6.724866 4.347456 0.000000 4.319900 9.058236 6.705172 7.382268 2.625735 6.786125 6.060441 6.301966 8.900914 8.370623 8.212229 4.682261 6.956239 3.964262 4.961207 10.308577 9.381367 7.670584 11.131638 10.714695 2.182887 8.751450 7.297977 1.096891 3.444815 9.397273 8.060511 2.175026 3.912131 9.083578 3.443343 4.929266 8.253809 10.820755 9.201998 2.357394 12.210390 11.530280 5.330368 9.233212 6.693692 0.000000 5.097148 6.705190 7.052631 4.402506 2.781539 5.028153 5.185869 3.880074 7.514190 7.621762 6.329297 4.336054 6.568851 2.957416 2.654879 8.780006 8.955450 4.142378 9.945458 10.025867 2.192674 5.328051 3.260743 3.449778 1.092113 5.740618 3.902040 3.919808 2.165000 5.138388 3.438205 2.015775 5.436661 8.927472 9.228100 3.746133 10.911556 11.039186 6.075841 6.142039 2.565788 4.359043 0.000000 9.901967 6.191145 10.662305 4.599567 8.490738 6.989045 8.280527 5.857255 8.510375 9.598092 7.088363 8.581413 9.508761 7.683372 6.295857 8.962548 10.920742 3.446178 10.356336 11.261391 8.411054 2.169635 3.922431 9.547081 7.539619 1.095550 3.436587 9.870509 7.950850 2.180705 9.135364 5.698705 4.785286 8.318158 11.753227 9.457003 10.839007 12.330392 10.451803 2.504601 5.015086 10.307116 6.777350 0.000000 8.334825 7.025307 9.729728 4.663075 6.406923 6.601010 7.467734 5.249483 8.764314 9.429197 7.340537 7.228208 8.856995 6.031371 4.938645 9.653789 10.818075 3.444304 11.001091 11.533595 5.937662 3.916683 2.169370 7.079654 4.655749 3.436129 1.095966 7.171050 4.804979 2.179168 6.158317 4.131466 5.469600 9.369818 11.400547 7.412600 11.739749 12.609467 9.123242 5.012318 2.494068 8.057786 3.802591 4.345778 0.000000 6.716806 10.867816 9.136543 8.814460 4.589346 8.756848 8.256203 7.978034 11.063406 10.677128 10.193609 6.909567 9.294448 5.901190 6.552254 12.458382 11.764819 8.726408 13.388447 13.072147 3.447802 9.673833 8.077262 2.167465 3.924367 9.986896 8.448818 1.095428 3.434534 9.411925 2.181764 6.139841 9.797192 12.858140 11.639775 4.655411 14.452016 13.928775 7.762228 10.313434 7.559036 2.495207 5.015104 10.839584 8.203220 0.000000 7.227802 8.973724 9.379113 6.496200 4.664032 7.453492 7.616962 6.217618 9.958810 10.080525 8.723098 6.661930 8.989611 5.257424 5.010411 11.202810 11.409217 5.842158 12.397476 12.493686 3.439856 6.701373 4.737395 3.910897 2.166267 6.628922 4.636471 3.433781 1.095697 5.674644 2.177662 4.147766 7.548113 11.286061 11.643616 5.477717 13.349971 13.505829 8.278291 7.631142 4.342235 5.007776 2.475568 7.526359 4.100819 4.344914 0.000000 10.035111 7.480673 11.206560 5.358756 8.194125 7.704390 8.820062 6.368976 9.618974 10.529194 8.142092 8.808051 10.181341 7.668990 6.380187 10.284761 11.915526 3.942091 11.688137 12.442454 7.781655 3.444654 3.447404 8.858276 6.602704 2.183806 2.182732 8.910307 6.680439 1.094973 7.902287 5.553931 5.903546 9.777331 12.636890 9.219602 12.286539 13.531392 10.753128 4.352960 4.346906 9.792398 5.852724 2.517757 2.514695 9.880925 5.978891 0.000000 7.890962 10.845049 10.269129 8.467360 5.356934 9.039941 8.896643 7.957602 11.523002 11.412050 10.418812 7.699560 10.150151 6.404134 6.584090 12.855564 12.650458 7.991912 13.952138 13.859945 3.943972 8.817317 7.064256 3.442929 3.449922 8.802378 7.045544 2.184425 2.182559 7.959379 1.094706 5.852805 9.517675 13.071667 12.708877 5.843609 14.965566 14.811445 8.985137 9.636535 6.655237 4.348516 4.338546 9.621487 6.574977 2.519988 2.514912 8.211248 0.000000 0.1927694 0.0976211 0.0658649 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= 329 329 329 329 329 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 24753 NPrTT= 128976 LenC2= 19689 LenP2D= 59833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.03D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 326 326 326 326 326 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1334.57798609540 -1334.72702034255 -0.149034247153 -1334.81693847491 -0.089918132360 -1332.25704799969 2.559890475218 -1334.69515291292 -2.438104913230 -1333.36293743364 1.332215479284 -1334.97213158793 -1.609194154291 -1335.02717534908 -0.055043761151 -1335.03493505483 -0.007759705753 -1335.03617273542 -0.001237680592 -1335.03641836644 -0.000245631012 -1335.03644354378 -0.000025177341 -1335.03645022432 -0.000006680540 -1335.03645537611 -0.000005151795 -1335.03646088046 -0.000005504349 -1335.03644724810 0.000013632363 -1335.03642892212 0.000018325975 -1335.03642142189 0.000007500226 -1335.03640943947 0.000011982429 -1335.03631744843 0.000091991038 -1335.03637375716 -0.000056308733 -1335.03637373806 0.000000019101 -1335.03637376363 -0.000000025566 -1335.03637376461 -0.000000000980 -1335.03637376493 -0.000000000320 -1335.03637376494 -0.000000000016 -1335.03637376495 -0.000000000011 -1335.03637376506 -0.000000000111 -1335.03637377 28 1.330438863935e+03 -8.690335327932e+03 3.234973842216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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. 2.89507633e-01 -2.43076879e-02 3.03494033e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044212547 -0.008889504 0.006044547 0.008237697 0.085323022 0.012182286 -0.007944944 -0.092864802 -0.007303823 -0.014117296 0.000366056 0.014196157 -0.020926224 -0.017411733 0.009448120 -0.025136920 0.027687586 0.001762235 -0.013149383 -0.011384935 0.001501140 0.029382819 0.033285316 -0.005045718 0.005165853 0.004721039 -0.001893487 0.004706090 -0.009311310 0.000171682 -0.001412095 -0.065562658 -0.005583749 -0.022090264 -0.015584738 -0.003042724 0.010943992 0.073683464 0.006352125 0.054392816 0.002680580 -0.002315571 0.005368385 -0.005746686 -0.001792919 -0.006215461 0.010370789 0.000202668 -0.009623247 -0.009021890 -0.001626861 -0.007278377 -0.027370627 0.001409570 -0.004563933 0.011137607 0.000239768 -0.007871473 -0.010341305 -0.001674470 -0.019370964 0.014026558 0.001447057 -0.004704997 0.011372048 0.011482548 0.009406034 -0.007541735 -0.014556159 0.003242052 -0.011497618 0.010489944 0.001025638 0.012226912 -0.013277675 -0.001519619 0.006341868 0.003809368 0.002618000 -0.003464763 -0.005106966 0.003798032 -0.005962462 0.003294779 -0.000084494 0.004654501 -0.004984259 0.014431001 0.009326905 -0.003987701 0.016626176 0.002318717 -0.003749195 0.003018707 0.001246316 -0.000240024 -0.011522295 0.004385760 -0.004848888 0.006891605 0.003800789 0.001012544 0.004755673 -0.005747554 0.000248750 -0.004300351 -0.007682055 -0.000454831 -0.004748191 0.004206886 -0.000394394 -0.005574019 -0.002714722 -0.000886045 -0.038183003 -0.006032750 -0.005126309 -0.004482217 -0.000194427 0.004958182 -0.004220632 -0.005139632 -0.001082644 -0.003320782 -0.002927210 0.005242443 -0.006476484 0.001254545 -0.000788677 0.000735646 0.005080629 0.003723897 0.003366141 -0.001957077 -0.005284799 0.003945565 -0.003384361 0.003539663 0.001051593 0.003764967 -0.005012253 0.005293330 0.003626842 -0.001357863 0.006222275 0.000846853 -0.001341468 0.092864802 0.017215311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.08559969324 -1335.08562158176 -0.000021888518 -1335.08559755105 0.000024030708 -1335.08562162564 -0.000024074585 -1335.08562317278 -0.000001547136 -1335.08562318685 -0.000000014079 -1335.08562319640 -0.000000009543 -1335.08562319671 -0.000000000315 -1335.08562319680 -0.000000000085 -1335.08562319677 0.000000000023 -1335.08562320 10 1.328511427252e+03 -8.608921641404e+03 3.195226652831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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 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V V V V V V V V V V V V -18.793116 -18.773585 -18.745443 -14.050583 -14.029233 -9.999369 -9.992825 -9.981195 -9.979544 -9.974963 -9.967753 -9.958697 -9.934444 -9.932735 -9.931433 -9.924444 -9.923846 -9.923018 -9.922258 -9.921257 -9.919552 -9.919256 -9.919163 -9.918475 -9.916859 -9.916800 -9.915714 -9.915422 -9.913792 -9.913143 -9.911811 -0.992009 -0.948375 -0.934549 -0.893442 -0.878428 -0.805086 -0.793509 -0.783428 -0.772359 -0.735183 -0.709609 -0.698571 -0.697151 -0.689907 -0.685551 -0.679387 -0.660406 -0.626632 -0.605750 -0.597734 -0.574754 -0.569327 -0.558474 -0.556163 -0.543577 -0.533020 -0.513038 -0.503361 -0.497094 -0.488059 -0.480737 -0.460598 -0.455422 -0.450213 -0.439809 -0.432319 -0.426161 -0.415974 -0.415165 -0.405857 -0.402646 -0.399288 -0.394731 -0.392896 -0.389452 -0.388909 -0.384785 -0.383361 -0.378819 -0.365843 -0.361904 -0.358042 -0.353090 -0.340436 -0.332199 -0.329046 -0.326967 -0.325935 -0.322898 -0.318358 -0.315408 -0.312718 -0.309636 -0.302189 -0.269959 -0.249498 -0.243410 -0.239599 -0.239447 -0.236010 -0.234602 -0.232149 -0.208978 -0.190812 -0.177552 -0.132979 -0.085937 -0.059575 -0.051030 -0.048867 -0.046697 -0.036196 -0.021155 0.011999 0.017639 0.055465 0.067207 0.082016 0.089945 0.091628 0.093519 0.098777 0.103782 0.111985 0.115252 0.121249 0.124491 0.126209 0.129219 0.131413 0.134983 0.141231 0.146697 0.151945 0.155941 0.157839 0.161666 0.166086 0.174263 0.181692 0.184869 0.192721 0.198641 0.199953 0.207491 0.209469 0.213182 0.215928 0.223393 0.226008 0.234783 0.239773 0.242015 0.249608 0.251850 0.258036 0.262806 0.265631 0.268598 0.269845 0.272431 0.276119 0.277290 0.281523 0.286415 0.291379 0.294616 0.298179 0.306361 0.308973 0.314389 0.322519 0.323327 0.327317 0.334274 0.335764 0.338604 0.339703 0.346003 0.347174 0.349261 0.352760 0.357128 0.359800 0.364640 0.366766 0.368273 0.370960 0.372930 0.374609 0.378657 0.381373 0.384730 0.388221 0.391277 0.394116 0.396181 0.398032 0.401633 0.403372 0.409062 0.411031 0.418916 0.421226 0.428364 0.430674 0.437619 0.440883 0.446822 0.454165 0.459296 0.465745 0.472921 0.476239 0.478031 0.481999 0.484996 0.489589 0.497437 0.507635 0.508403 0.519174 0.527549 0.546871 0.552309 0.563675 0.568654 0.577661 0.580365 0.584818 0.592507 0.599285 0.603105 0.611241 0.615705 0.618937 0.621240 0.635288 0.638006 0.646365 0.658568 0.661700 0.666171 0.667770 0.676828 0.678936 0.695643 0.705719 0.707541 0.734458 0.760718 0.765165 0.781667 0.792715 0.819339 0.821985 0.839024 0.842392 0.851719 0.881913 0.888595 0.894914 0.897944 0.907067 0.919474 0.920174 0.926861 0.935769 0.948443 0.956641 0.958583 0.971704 0.980674 0.988181 0.992587 1.011797 1.016379 1.026556 1.044332 1.054168 1.063880 1.069480 1.081073 1.096451 1.099293 1.112645 1.119427 1.128230 1.150345 1.157512 1.173542 1.178117 1.198057 1.206319 1.211422 1.231772 1.242271 1.254418 1.271187 1.273451 1.287346 1.293255 1.322292 1.340276 1.392078 1.433992 1.467905 1.481906 1.484783 1.504955 1.554554 1.671482 1.746211 1.808263 22.232233 22.296047 22.307566 22.438201 22.505195 22.527613 22.532343 22.540883 22.552711 22.563895 22.580382 22.586435 22.617886 22.631586 22.635836 22.653980 22.663024 22.666323 22.707838 22.717058 22.735567 22.744664 22.760901 22.768183 22.780514 22.812874 31.517797 31.557710 41.535607 41.547024 41.579152 29.115985 29.116980 29.117585 22.044704 22.043838 15.953969 15.953257 15.954523 15.954415 15.955045 15.957070 15.956940 15.950780 15.951822 15.952278 15.955542 15.951533 15.955488 15.952550 15.953964 15.955496 15.955570 15.955444 15.954542 15.955875 15.953725 15.954545 15.956118 15.956137 15.954707 15.956202 2.397184 2.641798 2.469539 1.953153 1.935358 1.601172 1.546602 1.539417 1.578398 1.636400 1.721715 1.712704 1.673401 1.607416 1.608505 1.664386 1.801997 1.781641 1.568993 1.588696 1.463656 1.499812 1.549386 1.621601 1.562709 1.559126 1.459010 1.412976 1.491518 1.396293 1.432568 1.368140 1.527405 1.366893 1.589745 1.500154 1.522626 1.244581 1.447114 1.358681 1.335712 1.406968 1.427527 1.670449 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85943 0.94323 0.91036 1.20193 1.02872 1.21671 0.37499 0.26309 0.49422 1.13248 0.85925 0.96147 0.89248 1.30896 1.02717 1.04178 0.45383 0.23347 0.41237 1.13244 0.85928 0.95576 0.90706 1.29319 1.02600 1.07324 0.45849 0.22202 0.42614 1.15911 0.83107 0.81722 0.78718 1.02176 0.97048 1.12915 0.21743 0.12049 0.45621 1.15905 0.83119 0.81469 0.77079 0.96599 1.00150 1.16904 0.10460 0.21544 0.46980 1.17417 0.81378 0.73297 0.51372 0.89840 0.89744 0.86015 -0.03986 -0.14790 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0.79320 0.14932 0.02786 0.19791 0.51286 0.19485 0.45163 0.17094 0.50962 0.19331 0.51090 0.19766 0.48177 0.15646 0.51526 0.24746 0.51522 0.24639 0.41671 0.18130 0.51365 0.23463 0.51597 0.22418 0.51457 0.24856 0.51691 0.25026 0.51554 0.25500 0.51596 0.25728 0.51553 0.25416 0.51568 0.25718 0.51545 0.25305 0.51524 0.25189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.424992 -0.323254 -0.353631 -0.510099 -0.502078 0.036383 0.193511 0.356941 0.309007 0.301000 -0.141387 -0.233227 -0.092745 0.417473 -0.609746 -0.399935 -0.383580 0.419710 -0.224870 -0.232489 0.464523 -0.428310 -0.372976 -0.440084 -0.333961 -0.197225 -0.217518 -0.195930 -0.225013 -0.254987 -0.257484 0.292287 0.377431 0.297067 0.291437 0.361765 0.237283 0.238395 0.401991 0.251716 0.259851 0.236872 0.232829 0.229457 0.226759 0.230311 0.227142 0.231506 0.232871 0.00000 9.31103866e-01 6.62099245e-02 3.12312074e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3666 0.1683 0.0794 2.3739 -143.4967 -172.6954 -182.9695 -1.0372 -2.6881 -1.4008 22.8905 -6.3082 -16.5823 -1.0372 -2.6881 -1.4008 -93.7072 15.5444 10.4076 74.4658 -4.2350 -15.7803 -3.6777 1.4813 49.2155 -22.9568 -11406.2087 -6425.0465 -390.8352 -79.1058 38.1723 78.2971 135.5748 112.5979 69.3095 -3123.5385 -2529.4688 -1223.1185 -111.8310 139.2222 52.7300 0 -1335.0856232 6.104E-9 4.184E-5 17.0185355,-4.690013,-12.3285225,-0.7711213,-1.9985459,-1.0414466 C01 [X(C26H18N2O3)] 0.9311039 0.0662099 0.0312312 @ 0.000087185 0.000048347 -0.000001837 0.000022947 0.000130162 -0.000021342 0.000054299 0.000046975 0.000009567 0.000079997 -0.000044104 -0.000055040 -0.000035222 -0.000081135 -0.000090500 -0.000006794 -0.000022573 -0.000012157 -0.000030505 0.000136369 0.000011049 -0.000018755 0.000099422 -0.000022946 0.000002606 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-0.000010324 0.000027364 0.000023329 0.000033737 -0.000009131 0.000003884 0.000002601 -0.000009900 -0.000008574 -0.000002721 -0.000113782 -0.000054105 -0.000004204 -0.000017339 0.000000289 0.000013453 0.000010280 -0.000021692 -0.000000615 -0.000003020 -0.000014510 -0.000000693 0.000030755 -0.000021904 -0.000019139 0.000001693 0.000010248 0.000014239 0.000002740 -0.000005647 -0.000005050 0.000011057 -0.000003742 0.000004966 0.000005393 0.000011232 -0.000002131 0.000003624 0.000015693 0.000008627 0.000015394 -0.000001444 0.000003145 388.28979999999973 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000066487 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.28979999999973 0 1 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15299.inp" -scrdir="/scratch/" chk=000066487-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 000066487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000042 0.028882 0.007167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2750.0979363138 346 816 346 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.28979999999973 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123093 0.000000 2.436023 5.556112 0.000000 5.599120 2.589600 6.110265 0.000000 2.640987 6.560595 4.932409 4.966972 0.000000 3.745951 2.420324 3.723880 2.423278 4.277523 0.000000 2.433756 3.711547 2.403779 3.728299 3.697361 1.441038 0.000000 4.214368 2.924884 4.878280 1.384912 3.794558 1.444917 2.474781 0.000000 5.120261 2.414088 3.709223 4.348757 6.517821 2.524464 2.874664 3.870770 0.000000 4.276034 3.720715 2.424644 5.195997 6.162512 2.927246 2.517257 4.371136 1.430679 0.000000 4.936922 1.306642 4.250637 2.861012 5.726575 1.451599 2.503365 2.533880 1.490249 2.550149 0.000000 1.367416 4.901456 2.767066 4.232285 2.380397 2.484608 1.415788 2.847724 4.289728 3.792184 3.804264 0.000000 2.809980 4.240302 1.316127 4.956741 4.828600 2.534493 1.457956 3.830848 2.503039 1.466264 2.934870 2.453468 0.000000 2.408573 5.178143 4.219397 3.746949 1.388135 2.897372 2.493418 2.476694 5.211508 5.009853 4.348438 1.452654 3.802556 0.000000 3.682365 4.354074 5.054823 2.463775 2.506232 2.496093 2.846180 1.433504 5.018466 5.209867 3.836373 2.455382 4.302612 1.404575 0.000000 6.505615 2.822598 4.878998 5.237120 7.922412 3.816076 4.292260 5.040718 1.417604 2.455564 2.509225 5.707289 3.795410 6.599957 6.298288 0.000000 5.155326 4.884635 2.865997 6.588416 7.332037 4.347569 3.820596 5.791403 2.470813 1.420367 3.846205 4.957284 2.504039 6.278260 6.594311 2.833521 0.000000 6.598331 3.794388 7.399837 1.419057 5.444844 3.787752 4.997940 2.532751 5.739948 6.602842 4.251899 5.261386 6.301437 4.451676 3.051421 6.550239 7.996283 0.000000 7.102152 4.230340 5.102697 6.608391 8.848932 4.976315 5.152651 6.298730 2.451984 2.826437 3.807145 6.526495 4.292680 7.593970 7.470233 1.407937 2.447101 7.940496 0.000000 6.525065 5.088123 4.271123 7.191451 8.592311 5.193026 4.965751 6.616970 2.843396 2.448570 4.333473 6.214186 3.790903 7.458381 7.599674 2.454220 1.405864 8.581176 1.420982 0.000000 4.014943 7.513230 6.343754 5.554456 1.415357 5.391653 5.018698 4.612450 7.765778 7.517930 6.833480 3.765289 6.218642 2.555690 3.187062 9.148274 8.722234 5.687042 10.147125 9.959494 0.000000 7.829609 4.247718 8.502765 2.431395 6.672471 4.822639 6.120298 3.709635 6.463006 7.482525 5.003969 6.486443 7.347473 5.707668 4.309807 7.065195 8.832867 1.422245 8.471053 9.267578 6.839937 0.000000 6.719806 4.925713 7.844857 2.499417 5.195501 4.502753 5.497435 3.154363 6.650842 7.359129 5.204445 5.476093 6.871102 4.447856 3.157068 7.560883 8.759966 1.423098 8.916983 9.453409 5.172136 2.452082 0.000000 4.662645 8.802418 7.079096 6.896216 2.422745 6.624251 6.093606 5.935437 8.908115 8.528081 8.068014 4.751165 7.157677 3.749241 4.523057 10.307630 9.643454 7.012749 11.234116 10.936572 1.424364 8.087814 6.500094 0.000000 5.073953 7.500184 7.253175 5.246964 2.503997 5.651688 5.602218 4.596203 8.136948 8.105200 7.026331 4.545871 6.931916 3.163154 3.225650 9.456863 9.396080 5.047955 10.569827 10.544866 1.422031 6.161671 4.256853 2.451741 0.000000 8.955530 5.600324 9.801984 3.731024 7.509439 6.149038 7.402735 4.942885 7.844069 8.859773 6.382606 7.640363 8.678049 6.706849 5.316194 8.417393 10.216516 2.457666 9.824207 10.647397 7.438774 1.409663 2.826908 8.622902 6.549939 0.000000 8.005186 6.130060 9.238974 3.774365 6.234971 5.902139 6.897952 4.540980 8.000431 8.757208 6.541343 6.805018 8.280173 5.674366 4.433416 8.838272 10.155180 2.455402 10.212247 10.810984 5.942200 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11.559227 7.213491 12.888365 12.775011 2.849277 8.128844 6.354967 2.450131 2.458659 8.262333 6.524983 1.415378 1.412960 7.514363 0.000000 4.566974 5.000234 6.116169 2.691353 2.802016 3.467329 3.931396 2.172823 5.980970 6.266806 4.698450 3.448928 5.387290 2.165519 1.089225 7.199960 7.661157 2.744209 8.427760 8.631590 2.975909 3.920099 2.583377 4.298906 2.633270 4.708269 3.669524 5.101106 3.807413 4.611180 4.909655 0.000000 6.056913 1.662340 6.155874 1.056291 5.802413 2.465872 3.899699 2.026332 3.771153 4.839078 2.317274 4.707009 4.903069 4.500471 3.348733 4.447641 6.162525 2.142530 5.848664 6.584872 6.510637 2.704165 3.357889 7.838565 6.278819 4.073573 4.532518 8.781965 7.428811 4.829563 8.609429 3.712738 0.000000 7.239908 2.447411 5.828852 5.027020 8.373949 4.119675 4.897471 5.126599 2.157600 3.435877 2.677869 6.298967 4.658329 7.007320 6.491417 1.094098 3.927355 6.223959 2.191064 3.456894 9.509661 6.558921 7.314999 10.729155 9.677245 7.861672 8.502953 11.928909 10.997620 8.756215 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4.357377 9.973801 0.000000 7.298913 6.156883 4.934086 8.286457 9.502619 6.263612 5.943739 7.694891 3.938430 3.442407 5.428443 7.125858 4.674237 8.424292 8.640335 3.443909 2.172638 9.675608 2.184726 1.095059 10.889218 10.352317 10.539052 11.812803 11.528860 11.731031 11.897739 13.190572 12.939981 12.454562 13.721756 9.683912 7.673507 4.362918 2.529287 9.306017 2.512088 0.000000 1.094742 6.049713 1.415467 5.994397 3.719924 3.835994 2.397736 4.640506 4.641525 3.574234 4.778497 1.955888 2.157755 3.295438 4.411036 5.953092 4.249643 7.136355 6.370193 5.647299 5.105476 8.326882 7.391808 5.738152 6.129463 9.535687 8.732955 7.134866 7.452668 9.723824 7.901341 5.389985 6.279468 6.798744 3.924318 3.171831 7.459670 6.345846 0.000000 8.023747 3.834823 8.448568 2.632318 7.134183 4.793559 6.141507 3.915077 6.111157 7.220517 4.730065 6.679113 7.245771 6.076143 4.730087 6.571712 8.511243 2.176892 7.958148 8.833784 7.445103 1.095667 3.441974 8.666433 6.925416 2.180508 3.916542 9.325176 7.738525 3.446714 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4.142378 9.945459 10.025868 2.192673 5.328052 3.260744 3.449778 1.092112 5.740618 3.902040 3.919807 2.165000 5.138388 3.438205 2.015775 5.436661 8.927473 9.228100 3.746133 10.911556 11.039186 6.075841 6.142039 2.565788 4.359042 0.000000 9.901967 6.191145 10.662305 4.599567 8.490737 6.989045 8.280527 5.857254 8.510375 9.598091 7.088363 8.581413 9.508760 7.683372 6.295857 8.962547 10.920742 3.446178 10.356337 11.261390 8.411053 2.169635 3.922430 9.547081 7.539618 1.095550 3.436586 9.870508 7.950850 2.180705 9.135364 5.698705 4.785286 8.318157 11.753227 9.457003 10.839007 12.330392 10.451803 2.504601 5.015086 10.307115 6.777350 0.000000 8.334825 7.025307 9.729728 4.663075 6.406922 6.601011 7.467734 5.249484 8.764315 9.429197 7.340537 7.228208 8.856996 6.031372 4.938646 9.653789 10.818075 3.444304 11.001092 11.533595 5.937662 3.916684 2.169369 7.079654 4.655749 3.436128 1.095966 7.171049 4.804979 2.179167 6.158317 4.131466 5.469601 9.369818 11.400548 7.412600 11.739749 12.609467 9.123242 5.012318 2.494068 8.057786 3.802591 4.345778 0.000000 6.716806 10.867816 9.136544 8.814460 4.589346 8.756848 8.256203 7.978034 11.063406 10.677128 10.193609 6.909567 9.294449 5.901189 6.552254 12.458382 11.764819 8.726408 13.388447 13.072147 3.447802 9.673833 8.077262 2.167465 3.924367 9.986896 8.448818 1.095428 3.434534 9.411924 2.181764 6.139841 9.797192 12.858140 11.639776 4.655411 14.452016 13.928775 7.762229 10.313434 7.559036 2.495207 5.015103 10.839583 8.203219 0.000000 7.227801 8.973724 9.379113 6.496200 4.664032 7.453492 7.616961 6.217618 9.958810 10.080525 8.723098 6.661930 8.989611 5.257423 5.010411 11.202809 11.409216 5.842157 12.397476 12.493686 3.439856 6.701373 4.737395 3.910897 2.166267 6.628921 4.636471 3.433781 1.095697 5.674643 2.177662 4.147765 7.548112 11.286061 11.643616 5.477717 13.349970 13.505829 8.278291 7.631142 4.342235 5.007776 2.475568 7.526359 4.100819 4.344914 0.000000 10.035111 7.480673 11.206561 5.358756 8.194124 7.704390 8.820062 6.368977 9.618975 10.529194 8.142093 8.808051 10.181341 7.668991 6.380188 10.284761 11.915526 3.942091 11.688137 12.442454 7.781655 3.444655 3.447404 8.858276 6.602704 2.183806 2.182732 8.910307 6.680439 1.094974 7.902287 5.553931 5.903546 9.777331 12.636890 9.219602 12.286539 13.531392 10.753129 4.352960 4.346905 9.792398 5.852724 2.517757 2.514694 9.880925 5.978891 0.000000 7.890962 10.845049 10.269129 8.467360 5.356933 9.039941 8.896643 7.957603 11.523002 11.412049 10.418812 7.699560 10.150151 6.404134 6.584090 12.855563 12.650457 7.991912 13.952138 13.859945 3.943972 8.817317 7.064256 3.442929 3.449922 8.802378 7.045544 2.184424 2.182559 7.959379 1.094706 5.852804 9.517675 13.071667 12.708877 5.843609 14.965566 14.811445 8.985137 9.636535 6.655237 4.348516 4.338546 9.621487 6.574977 2.519987 2.514912 8.211248 0.000000 C26H18N2O3 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 0 388.28979999999973 AuxInfo=1/0/N:30,31,26,27,28,29,19,20,22,23,24,25,16,17,15,18,21,9,10,8,14,6,7,11,13,12,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:49OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;;s9;s2s6s9;s1s7;s3s7s10;s5s12;s8s14;s9;s10;s4;s16;s17s19;s5;s18;s18;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s4;s16;s17;s5;s19;s20;s1;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1927694 0.0976211 0.0658649 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= 24753 NPrTT= 128976 LenC2= 19689 LenP2D= 59833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.03D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 326 326 326 326 326 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1334.65746639973 -1334.67301945169 -0.015553051961 -1334.19140404949 0.481615402204 -1334.79138741904 -0.599983369547 -1334.86736889968 -0.075981480648 -1334.83957920942 0.027789690268 -1335.07247892418 -0.232899714760 -1335.08061567795 -0.008136753773 -1335.08428279368 -0.003667115727 -1335.08532502966 -0.001042235981 -1335.08540216907 -0.000077139412 -1335.08541862054 -0.000016451469 -1335.08541913724 -0.000000516702 -1335.08541511884 0.000004018396 -1335.08561387443 -0.000198755588 -1335.08566911847 -0.000055244035 -1335.08563690309 0.000032215376 -1335.08566832217 -0.000031419074 -1335.08567062569 -0.000002303526 -1335.08567078029 -0.000000154595 -1335.08567078069 -0.000000000404 -1335.08567078077 -0.000000000075 -1335.08567078085 -0.000000000085 -1335.08567078 23 1.328511180379e+03 -8.608921255765e+03 3.195226468291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 660000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 4.92D+03 6.06D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.24D+03 7.58D+00. 147 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 3.23D+00 1.30D-01. 147 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-03 2.86D-03. 124 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.95D-07 4.25D-05. 28 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.28D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 1.16D-14 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 742 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 405.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 660.152 1.312 419.248 -6.700 -3.610 137.341 1502.792 89.8011008 .927 -32.126 -20.300 243.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11005.800S 2017-05-30T22:19:26.000+02:00 -18.79312 -18.77359 -18.74545 -14.05058 -14.02923 -9.99937 -9.99282 -9.98119 -9.97954 -9.97497 -9.96776 -9.95870 -9.93444 -9.93274 -9.93143 -9.92445 -9.92385 -9.92302 -9.92226 -9.92126 -9.91955 -9.91926 -9.91916 -9.91848 -9.91686 -9.91680 -9.91572 -9.91543 -9.91379 -9.91315 -9.91181 -0.99201 -0.94837 -0.93455 -0.89344 -0.87843 -0.80509 -0.79351 -0.78343 -0.77237 -0.73518 -0.70961 -0.69857 -0.69715 -0.68991 -0.68555 -0.67939 -0.66040 -0.62663 -0.60575 -0.59773 -0.57475 -0.56933 -0.55847 -0.55616 -0.54358 -0.53302 -0.51304 -0.50337 -0.49710 -0.48806 -0.48074 -0.46060 -0.45543 -0.45022 -0.43981 -0.43232 -0.42616 -0.41597 -0.41517 -0.40586 -0.40265 -0.39929 -0.39473 -0.39290 -0.38945 -0.38891 -0.38478 -0.38336 -0.37882 -0.36584 -0.36190 -0.35804 -0.35309 -0.34044 -0.33220 -0.32905 -0.32697 -0.32594 -0.32290 -0.31836 -0.31541 -0.31272 -0.30964 -0.30219 -0.26996 -0.24950 -0.24341 -0.23960 -0.23945 -0.23601 -0.23460 -0.23215 -0.20898 -0.19081 -0.17755 -0.13298 -0.08594 -0.05957 -0.05103 -0.04887 -0.04670 -0.03620 -0.02116 0.01200 0.01764 0.05546 0.06720 0.08202 0.08994 0.09163 0.09352 0.09877 0.10378 0.11198 0.11525 0.12124 0.12449 0.12621 0.12922 0.13141 0.13498 0.14123 0.14670 0.15194 0.15594 0.15784 0.16167 0.16609 0.17426 0.18169 0.18487 0.19271 0.19863 0.19995 0.20749 0.20946 0.21318 0.21593 0.22339 0.22601 0.23478 0.23977 0.24202 0.24960 0.25184 0.25804 0.26280 0.26563 0.26859 0.26984 0.27243 0.27613 0.27730 0.28152 0.28642 0.29138 0.29461 0.29818 0.30635 0.30896 0.31439 0.32252 0.32332 0.32731 0.33427 0.33575 0.33860 0.33970 0.34601 0.34717 0.34925 0.35276 0.35712 0.35980 0.36464 0.36676 0.36827 0.37095 0.37292 0.37461 0.37864 0.38137 0.38472 0.38821 0.39126 0.39411 0.39618 0.39803 0.40160 0.40335 0.40904 0.41101 0.41891 0.42123 0.42836 0.43067 0.43762 0.44088 0.44682 0.45416 0.45929 0.46574 0.47291 0.47624 0.47803 0.48200 0.48499 0.48959 0.49744 0.50763 0.50840 0.51917 0.52755 0.54687 0.55231 0.56367 0.56866 0.57766 0.58037 0.58482 0.59251 0.59928 0.60310 0.61124 0.61570 0.61893 0.62124 0.63528 0.63801 0.64636 0.65856 0.66169 0.66616 0.66777 0.67684 0.67893 0.69565 0.70572 0.70754 0.73446 0.76072 0.76517 0.78167 0.79272 0.81934 0.82199 0.83903 0.84240 0.85173 0.88192 0.88860 0.89492 0.89795 0.90707 0.91948 0.92017 0.92687 0.93578 0.94844 0.95666 0.95858 0.97170 0.98067 0.98818 0.99258 1.01180 1.01638 1.02656 1.04433 1.05419 1.06389 1.06949 1.08106 1.09645 1.09928 1.11265 1.11943 1.12823 1.15035 1.15751 1.17355 1.17812 1.19808 1.20631 1.21143 1.23178 1.24227 1.25442 1.27120 1.27345 1.28735 1.29326 1.32230 1.34028 1.39207 1.43400 1.46791 1.48190 1.48478 1.50496 1.55455 1.67148 1.74621 1.80826 22.23223 22.29605 22.30756 22.43820 22.50519 22.52761 22.53234 22.54088 22.55271 22.56389 22.58038 22.58643 22.61788 22.63158 22.63583 22.65398 22.66302 22.66632 22.70784 22.71706 22.73557 22.74466 22.76090 22.76818 22.78051 22.81287 31.51780 31.55771 41.53561 41.54702 41.57915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425003 -0.323238 -0.353629 -0.510063 -0.502072 0.036401 0.193467 0.356925 0.309106 0.300968 -0.141487 -0.233187 -0.092719 0.417523 -0.609766 -0.399977 -0.383565 0.419711 -0.224876 -0.232490 0.464457 -0.428330 -0.373011 -0.440077 -0.333937 -0.197225 -0.217532 -0.195917 -0.225006 -0.254981 -0.257487 0.292271 0.377441 0.297076 0.291442 0.361765 0.237284 0.238397 0.401991 0.251727 0.259860 0.236869 0.232822 0.229464 0.226772 0.230305 0.227138 0.231516 0.232874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.023012 -0.323238 -0.353629 -0.132622 -0.140307 0.036401 0.193467 0.356925 0.309106 0.300968 -0.141487 -0.233187 -0.092719 0.417523 -0.317495 -0.102901 -0.092122 0.419711 0.012409 0.005907 0.464457 -0.176603 -0.113151 -0.203208 -0.101115 0.032239 0.009240 0.034389 0.002133 -0.023464 -0.024613 0.00000 -9.29185734e-01 8.13860146e-02 -4.94431582e-02 6.60151526e+02 1.31231349e+00 4.19248333e+02 -6.70039392e+00 -3.60995107e+00 1.37341299e+02 -3.3599 -0.0007 -0.0005 0.0002 2.5390 5.4578 21.2699 27.4133 34.4392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2206 27.3977 34.3997 37.7620 56.3400 68.1951 86.2243 103.0155 134.7937 151.6494 161.0608 168.6811 187.8319 217.6251 229.5847 236.2615 247.0731 279.0324 299.4646 327.0330 349.8079 397.1861 402.3961 406.4228 409.4415 416.1459 426.2548 439.0703 451.8706 473.6646 498.8892 503.6540 513.0695 514.5754 542.7606 572.9793 602.0883 611.7098 614.2407 637.1841 646.9109 671.7630 675.2359 692.1013 693.8288 707.1937 712.5033 720.9348 725.2658 744.6644 760.9226 766.2075 800.6740 802.5877 827.2622 834.4761 839.6014 843.1959 855.4417 878.3402 887.1544 900.8990 913.7079 928.2983 936.3264 964.3915 971.3410 973.2560 984.6607 986.8028 987.3564 991.1642 995.5705 1014.2658 1021.1434 1025.2780 1028.6585 1057.7680 1084.7960 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