Gaussian 09 GINC-KIMIK2027 CBGUSER 000063621 EM64L-G09RevD.01 1-Jun-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 453.2143999999996 0 1 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4753.inp" -scrdir="/scratch/" chk=000063621.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 000063621 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 35 35 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 0 2 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 0 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 (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 R54 1 2 3 4 4 4 5 5 6 6 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 17 26 9 7 9 12 7 10 23 27 11 9 10 13 14 15 16 17 18 19 34 20 35 21 36 22 37 24 25 38 20 39 40 23 41 23 42 26 43 26 44 28 45 29 30 31 46 32 47 33 48 33 49 50 1.7278 1.7211 1.2289 1.4119 1.4108 1.4402 1.2982 1.3983 1.3983 1.2981 1.4829 1.4783 1.3949 1.4001 1.4002 1.3905 1.3905 1.3902 1.3905 1.3942 1.0864 1.3954 1.0874 1.3949 1.0866 1.395 1.0864 1.3948 1.3949 1.0867 1.3926 1.0861 1.086 1.3949 1.0869 1.3948 1.0869 1.3949 1.0881 1.3948 1.087 1.4726 1.1068 1.3858 1.3858 1.3948 1.0864 1.3948 1.0861 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 23 4 4 5 9 9 10 3 3 4 5 5 8 7 7 15 4 4 17 8 8 19 10 10 20 11 11 21 11 11 22 1 1 12 12 12 25 13 13 20 14 14 19 15 15 23 16 16 23 6 6 21 17 17 26 18 18 26 2 2 24 6 6 28 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32 4 4 4 5 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 32 32 32 33 33 33 9 12 12 10 27 5 11 11 10 13 13 4 8 8 8 14 14 15 16 16 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 12 24 24 25 38 38 20 39 39 19 40 40 23 41 41 23 42 42 21 22 22 26 43 43 26 44 44 24 25 25 28 45 45 29 30 30 31 46 46 32 47 47 33 48 48 33 49 49 32 50 50 120.7523 122.2151 116.9146 118.9819 116.2151 123.6222 120.3062 115.9746 118.8381 120.5042 120.6413 126.2539 118.2031 115.4645 122.215 118.818 118.9512 119.6979 119.6803 120.6218 121.1274 118.2289 120.6437 119.8214 121.4112 118.7672 120.6366 120.1888 119.1741 119.6894 120.8251 119.4854 119.6924 120.9057 119.4011 121.8139 118.5035 119.6826 119.6728 120.9608 119.3662 119.9877 120.0027 120.0094 119.9616 119.9968 120.0414 119.9961 119.441 120.5628 119.9924 119.4426 120.5649 119.9899 120.0023 120.0078 120.0021 120.114 119.8839 119.997 119.1912 120.8118 120.0363 119.9619 120.0018 122.3971 121.0641 116.5388 119.3959 119.3007 121.3034 119.3473 121.3298 119.323 119.3453 122.1497 118.505 120.0046 120.0057 119.9897 120.0092 120.0201 119.9706 119.9903 120.004 120.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 7 7 9 9 10 10 7 7 27 27 23 23 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 7 7 16 16 7 7 15 15 4 4 18 18 4 4 17 17 8 8 34 34 10 10 35 35 11 11 36 36 11 11 37 37 1 1 12 12 12 12 38 38 13 13 39 39 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 6 6 45 45 27 27 30 30 27 27 29 29 28 28 46 46 28 28 47 47 29 29 48 48 30 30 49 49 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 7 7 7 7 9 9 9 9 12 12 12 12 7 7 10 10 23 23 27 27 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 5 11 5 11 3 8 3 8 17 18 17 18 4 11 8 14 21 22 28 45 15 16 15 16 3 4 3 4 5 14 5 14 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 1 24 1 24 25 38 25 38 20 39 20 39 19 40 19 40 23 41 23 41 23 42 23 42 26 43 26 43 26 44 26 44 14 40 14 40 6 22 6 22 6 21 6 21 2 25 2 25 2 24 2 24 29 30 29 30 31 46 31 46 32 47 32 47 33 48 33 48 33 49 33 49 32 50 32 50 31 50 31 50 -3.8861 172.3871 172.0412 -11.6856 178.8753 2.1757 2.7392 -173.9604 -89.9944 89.9985 86.0807 -93.9264 2.018 -174.4031 1.3966 179.9362 90.0061 -89.9549 179.9475 -0.0355 -86.5506 93.4933 89.9977 -89.9584 -176.0075 0.9728 2.5282 179.5085 -2.8467 178.6156 178.6196 0.0819 -178.6218 1.217 -0.1126 179.7261 -178.6628 1.0818 -0.0748 179.6698 -179.962 0.0089 -0.0064 179.9646 179.9575 0.279 0.0018 -179.6767 -0.0044 179.9805 -179.9971 -0.0122 -179.9859 0.1891 0.007 -179.8179 0.1348 -179.9905 -179.7081 0.1665 0.0985 179.9636 -179.6487 0.2164 0.0087 179.9821 -179.9627 0.0107 0.0004 -179.9082 179.6838 -0.2249 179.9973 0.0084 0.0119 -179.9769 -0.0014 -179.9796 179.8263 -0.1519 -0.128 -179.9931 179.9974 0.1323 -179.9674 -0.0065 0.0595 -179.9796 179.9628 0.0019 -0.1295 179.9095 179.992 -0.0065 -0.0191 179.9824 -179.9973 0.0012 -0.0194 179.9791 179.9339 -0.142 -0.0824 179.8417 179.919 -0.0638 -0.0035 -179.9864 -179.9186 0.0661 0.004 179.9887 -0.003 -179.9949 179.9802 -0.0117 0.0019 179.989 -179.9833 0.0038 0.0089 -179.995 -179.9992 -0.0031 -0.0084 179.9956 -179.9955 0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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 50 50 50 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= 28920 NPrTT= 147895 LenC2= 21637 LenP2D= 64656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 4.65D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00743 0.00799 0.01130 0.01431 0.01496 0.01723 0.01775 0.01785 0.01912 0.01941 0.02050 0.02091 0.02115 0.02120 0.02125 0.02142 0.02154 0.02155 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02163 0.02164 0.02166 0.02168 0.02172 0.02176 0.02180 0.02182 0.02191 0.02204 0.02212 0.02221 0.02245 0.02261 0.02295 0.02374 0.02505 0.02600 0.02973 0.03946 0.04143 0.04959 0.13531 0.14254 0.15507 0.15906 0.15980 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16017 0.16090 0.16157 0.16641 0.21406 0.21950 0.22002 0.22007 0.22246 0.22429 0.22539 0.22641 0.22815 0.23412 0.23786 0.24116 0.24267 0.24471 0.24516 0.24697 0.24895 0.24946 0.25007 0.25022 0.25498 0.25702 0.26769 0.27496 0.28932 0.32887 0.33000 0.33326 0.33670 0.34564 0.35042 0.35118 0.35158 0.35167 0.35183 0.35208 0.35233 0.35247 0.35259 0.35262 0.35267 0.35273 0.35278 0.35287 0.35350 0.35704 0.36389 0.37894 0.39858 0.41236 0.41913 0.42285 0.42398 0.42492 0.42741 0.43031 0.43246 0.44450 0.45067 0.45454 0.45965 0.46136 0.46185 0.46396 0.46485 0.46504 0.46537 0.46663 0.46818 0.47055 0.47207 0.47272 0.47811 0.49010 0.49838 0.52463 0.65709 0.70544 0.77890 RFO step: Lambda=-1.90101758D-08. 1 2 0.00024744 0.00000005 0.00000004 0.00000003 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 R54 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 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 3.42886 3.43521 2.38696 2.69352 2.74416 2.73589 2.50792 2.64695 2.67330 2.47792 2.81171 2.77907 2.70401 2.68201 2.68974 2.68825 2.68600 2.67339 2.67251 2.65404 2.06886 2.65347 2.06740 2.65491 2.06522 2.65270 2.06707 2.66223 2.66122 2.06631 2.69224 2.06916 2.07034 2.68734 2.06754 2.69769 2.07111 2.65911 2.06453 2.66289 2.06514 2.78128 2.10033 2.68750 2.69086 2.66643 2.07404 2.65987 2.06873 2.67308 2.06996 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2.69222 2.06915 2.07034 2.68738 2.06753 2.69762 2.07110 2.65911 2.06451 2.66287 2.06513 2.78128 2.10033 2.68751 2.69088 2.66641 2.07404 2.65984 2.06874 2.67308 2.06996 2.68031 2.07038 2.07070 2.12506 2.13714 2.01529 2.08631 2.12455 2.13411 2.09870 2.05021 2.08899 2.09327 2.10040 2.10330 2.18372 1.99573 2.12889 2.07386 2.07993 2.15281 2.05808 2.06923 2.12235 2.09124 2.06697 2.09222 2.06494 2.12599 2.09450 2.06097 2.12768 2.10558 2.10135 2.07554 2.11193 2.06357 2.10764 2.10195 2.05763 2.12344 2.11542 2.07136 2.09634 2.09394 2.09672 2.09252 2.10536 2.08980 2.08801 2.10706 2.11060 2.06553 2.10006 2.09300 2.08950 2.05746 2.15329 2.07069 2.06051 2.10531 2.11727 2.06847 2.10848 2.10623 2.07112 2.08174 2.13026 2.13483 2.12589 2.02218 2.08394 2.11761 2.08164 2.10250 2.08547 2.09521 2.09706 2.06362 2.12250 2.09271 2.09513 2.09534 2.09870 2.09354 2.09095 2.09376 2.09451 2.09492 -0.12071 3.00124 2.90116 -0.26008 -3.07437 0.09724 0.17910 -2.93248 -1.15397 2.06674 1.87489 -1.18758 0.03678 -3.08569 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Displacement|RMS Displacement| 0.000039 0.000006 0.001463 0.000247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232797e-08 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 R54 1 2 3 4 4 4 5 5 6 6 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 17 26 9 7 9 12 7 10 23 27 11 9 10 13 14 15 16 17 18 19 34 20 35 21 36 22 37 24 25 38 20 39 40 23 41 23 42 26 43 26 44 28 45 29 30 31 46 32 47 33 48 33 49 50 1.8145 1.8178 1.2631 1.4254 1.4521 1.4478 1.3271 1.4007 1.4147 1.3113 1.4879 1.4706 1.4309 1.4193 1.4233 1.4226 1.4214 1.4147 1.4142 1.4045 1.0948 1.4042 1.094 1.4049 1.0929 1.4037 1.0938 1.4088 1.4083 1.0934 1.4247 1.095 1.0956 1.4221 1.0941 1.4276 1.096 1.4071 1.0925 1.4091 1.0928 1.4718 1.1114 1.4222 1.4239 1.411 1.0975 1.4075 1.0947 1.4145 1.0954 1.4184 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 7 23 4 4 5 9 9 10 3 3 4 5 5 8 7 7 15 4 4 17 8 8 19 10 10 20 11 11 21 11 11 22 1 1 12 12 12 25 13 13 20 14 14 19 15 15 23 16 16 23 6 6 21 17 17 26 18 18 26 2 2 24 6 6 28 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32 4 4 4 5 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 32 32 32 33 33 33 9 12 12 10 27 5 11 11 10 13 13 4 8 8 8 14 14 15 16 16 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 12 24 24 25 38 38 20 39 39 19 40 40 23 41 41 23 42 42 21 22 22 26 43 43 26 44 44 24 25 25 28 45 45 29 30 30 31 46 46 32 47 47 33 48 48 33 49 49 32 50 50 121.7575 122.4497 115.4651 119.5361 121.7247 122.2763 120.2476 117.4671 119.6886 119.9366 120.3448 120.5084 125.118 114.3488 121.9767 118.8239 119.17 123.3481 117.9182 118.5577 121.6025 119.8163 118.431 119.8749 118.3159 121.807 120.0062 118.0859 121.9056 120.6408 120.401 118.9169 121.0051 118.2342 120.7576 120.4345 117.8951 121.6613 121.2039 118.6827 120.1094 119.974 120.1329 119.893 120.628 119.7374 119.6338 120.7273 120.9214 118.3508 120.3253 119.9211 119.7169 117.8907 123.3704 118.6389 118.0618 120.6236 121.3094 118.5148 120.8051 120.6795 118.6677 119.2757 122.0527 122.3175 121.8022 115.8637 119.4007 121.3297 119.2696 120.4646 119.4894 120.046 120.1526 118.2408 121.6065 119.9034 120.042 120.0545 120.2464 119.9515 119.8021 119.9633 120.0067 120.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 7 7 12 12 7 7 9 9 10 10 7 7 27 27 23 23 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 7 7 16 16 7 7 15 15 4 4 18 18 4 4 17 17 8 8 34 34 10 10 35 35 11 11 36 36 11 11 37 37 1 1 12 12 12 12 38 38 13 13 39 39 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 6 6 45 45 27 27 30 30 27 27 29 29 28 28 46 46 28 28 47 47 29 29 48 48 30 30 49 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 7 7 7 7 9 9 9 9 12 12 12 12 7 7 10 10 23 23 27 27 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 5 11 5 11 3 8 3 8 17 18 17 18 4 11 8 14 21 22 28 45 15 16 15 16 3 4 3 4 5 14 5 14 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 1 24 1 24 25 38 25 38 20 39 20 39 19 40 19 40 23 41 23 41 23 42 23 42 26 43 26 43 26 44 26 44 14 40 14 40 6 22 6 22 6 21 6 21 2 25 2 25 2 24 2 24 29 30 29 30 31 46 31 46 32 47 32 47 33 48 33 48 33 49 33 49 32 50 32 50 31 50 31 -6.9077 171.9724 166.2192 -14.9006 -176.1652 5.5549 10.2569 -168.0231 -66.1275 118.3987 107.4013 -68.0724 2.1113 -176.7984 3.5442 -178.4461 144.7791 -38.9103 175.6385 -5.907 -39.2919 145.6067 139.641 -35.4604 -178.3267 -0.1384 -0.3123 177.876 -4.4458 177.5511 177.548 -0.455 -177.6071 1.8647 0.3942 179.866 -177.9281 1.5321 0.1384 179.5987 -176.2094 1.4248 -1.1376 176.4967 177.9508 -1.4196 2.6091 -176.7613 0.1091 -178.7697 175.6435 -3.2352 178.103 -1.1666 2.4865 -176.7832 -0.016 179.9191 -179.4688 0.4663 0.238 179.9332 -179.201 0.4941 -1.8691 178.3783 -179.538 0.7093 -1.0776 -178.8693 178.2769 0.4852 -177.1708 2.008 1.7354 -179.0858 -0.2944 179.9925 178.9649 -0.7482 -0.3025 -179.9979 179.7623 0.0668 179.8746 3.385 -0.3666 -176.8561 -178.2019 -1.9174 -0.4057 175.8788 179.8461 0.5737 0.6733 -178.5991 179.4518 -1.2801 -0.8348 178.4334 178.6453 -1.3983 0.105 -179.9386 179.9399 -0.113 -0.0174 179.9297 -179.9469 0.1223 0.0096 -179.9212 0.0156 179.9734 -179.9312 0.0265 0.0 -179.9635 179.9284 -0.035 -0.0058 179.9766 -179.9636 0.0189 -0.0019 -179.9844 179.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 453.2143999999996 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380360 0.000000 3.807123 6.472483 0.000000 3.054629 5.941593 2.356047 0.000000 4.452841 8.080837 4.083245 2.389231 0.000000 7.210297 7.492055 8.786378 6.490493 6.338750 0.000000 3.659291 6.799727 3.610388 1.411873 1.298180 5.662177 0.000000 4.457721 8.148090 2.326452 2.443146 2.445474 8.423480 2.771389 0.000000 3.550360 6.700911 1.228865 1.410803 2.856159 7.875629 2.453722 1.478258 0.000000 4.790684 8.693353 3.573337 2.758199 1.398276 7.723161 2.323685 1.394867 2.473870 0.000000 4.159352 6.528694 4.862116 2.511088 2.360228 4.179239 1.482938 4.249095 3.806535 3.662072 0.000000 2.729562 4.501728 2.805335 1.440219 3.696417 6.252583 2.497125 3.757703 2.429834 4.193512 2.939646 0.000000 5.415563 9.121380 2.772940 3.737099 3.720861 9.817493 4.170603 1.400149 2.499382 2.428339 5.646589 4.924143 0.000000 5.964687 10.090164 4.731454 4.158098 2.408975 8.603974 3.589270 2.407694 3.756341 1.400183 4.764653 5.592171 2.786325 0.000000 5.363859 6.719207 5.551527 3.329701 3.214159 3.693593 2.485149 5.018386 4.562063 4.449654 1.390548 3.598408 6.369767 5.470644 0.000000 3.920992 6.531925 5.676732 3.382516 3.213549 3.693693 2.484846 5.144983 4.684573 4.513383 1.390453 3.533183 6.523972 5.522792 2.415928 0.000000 1.727827 4.000375 3.424055 2.465133 4.499342 6.550062 3.364493 4.541237 3.258830 4.986813 3.659420 1.390190 5.618178 6.338203 4.536097 3.747750 0.000000 4.019826 3.999780 3.476925 2.429481 4.532548 6.177876 3.324725 4.612205 3.283805 5.070150 3.457404 1.390547 5.712113 6.450889 3.582944 4.221525 2.415961 0.000000 6.474495 10.456273 4.165008 4.860112 4.202042 10.513713 4.982560 2.417826 3.775349 2.804425 6.409209 6.155358 1.394232 2.414005 7.112432 7.250638 6.842333 6.962614 0.000000 6.711228 10.892469 4.969492 5.028587 3.693420 9.968869 4.751437 2.786560 4.264551 2.428801 6.041177 6.434716 2.413285 1.395431 6.728819 6.822653 7.150065 7.278668 1.392561 0.000000 6.195690 6.906195 6.836220 4.591338 4.463072 2.418838 3.765621 6.393557 5.892015 5.767870 2.408445 4.599015 7.754903 6.715300 1.394852 2.789712 5.335215 4.429988 8.473879 8.018803 0.000000 4.999070 6.724240 6.938423 4.629919 4.462718 2.418901 3.765534 6.493515 5.987508 5.817268 2.408497 4.548309 7.882171 6.757922 2.789784 1.394965 4.683500 4.960858 8.590309 8.097782 2.416017 0.000000 6.041157 6.908672 7.442716 5.123887 4.970960 1.398292 4.263886 7.026167 6.498748 6.347249 2.780948 5.001972 8.421062 7.277664 2.415934 2.415900 5.398472 5.050830 9.132805 8.628317 1.394883 1.394782 0.000000 2.689022 2.703889 4.455669 3.736156 5.816271 6.765164 4.615164 5.865579 4.504433 6.357803 4.637504 2.407977 6.885961 7.721041 5.304682 4.580660 1.394765 2.789672 8.157241 8.523005 5.854559 5.207679 5.810831 0.000000 4.517187 2.702846 4.496490 3.712875 5.842169 6.405636 4.586427 5.920821 4.522646 6.423531 4.480000 2.408308 6.962920 7.813966 4.516938 4.975916 2.789724 1.394930 8.258510 8.631316 5.043607 5.458626 5.489531 2.415939 0.000000 3.992566 1.721076 4.909160 4.220569 6.385351 6.695726 5.114463 6.451481 5.020656 6.972697 4.984613 2.780653 7.474986 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2.891698 2.922833 5.535339 4.675553 6.456242 6.899791 5.308302 6.750671 5.551022 7.086169 5.121520 3.454016 7.810191 8.387748 5.005368 5.739518 2.178595 3.921124 8.989772 9.241593 5.503117 6.156843 6.039631 1.092500 3.455382 2.184340 7.232993 8.428963 9.004774 9.244359 10.252517 10.459421 10.923180 7.823605 8.827460 4.974969 6.211246 5.014161 9.851118 10.256350 5.829551 6.897759 0.000000 5.723244 2.927844 4.673515 4.655061 6.933111 7.866480 5.707955 6.598479 5.160280 7.333039 5.761145 3.450853 7.472160 8.738664 4.975982 7.043823 3.910812 2.180309 8.837986 9.398396 5.701515 7.568758 6.980958 3.451065 1.092825 2.179773 8.783477 9.907454 10.947525 10.165439 12.094776 11.388687 12.298895 7.196922 9.389344 4.079397 7.779804 2.516486 9.588904 10.488615 5.525198 8.624873 4.355416 0.000000 6.241860 8.480067 9.579584 7.292367 6.949140 2.119145 6.382423 9.125449 8.694202 8.315505 5.000375 7.104492 10.517613 9.097843 4.918254 4.088360 6.620467 7.863762 11.127280 10.476477 3.925387 2.803450 2.655770 6.900989 8.126270 7.651746 1.111448 2.197423 2.665525 3.490928 4.074205 4.650847 4.886231 11.185181 8.713749 5.900403 4.666217 8.477471 12.214492 11.156085 4.374523 2.438074 6.822527 8.897316 0.000000 8.306507 10.174886 11.918464 9.658086 9.263303 4.013688 8.757178 11.466586 11.053296 10.614578 7.394062 9.402699 12.843366 11.306340 7.276898 6.415421 8.786579 10.127996 13.401709 12.683875 6.181146 5.127434 4.953911 8.887021 10.242607 9.627926 2.704789 2.182626 1.097534 3.449247 2.178609 3.923909 3.441269 13.524085 10.833143 8.220293 6.856651 10.785166 14.480974 13.294655 6.422566 4.519904 8.620905 10.964557 2.397419 0.000000 9.000805 9.641069 11.186636 8.989845 8.802757 2.583005 8.157822 10.915010 10.388910 10.179335 6.692017 8.743984 12.309618 11.001904 5.929602 6.265602 8.707233 8.974740 12.977849 12.371336 4.544483 4.984345 3.917920 8.839430 9.119665 9.031717 2.723003 2.168235 3.437625 1.094725 3.928307 2.189678 3.452867 12.921185 10.630929 6.572710 7.131088 9.284668 14.060811 13.063526 4.181683 5.009237 9.038392 9.521417 3.818188 4.339279 0.000000 10.764086 12.050398 14.282746 12.019481 11.627810 5.852990 11.119913 13.870027 13.436666 13.000010 9.706494 11.712578 15.258234 13.664041 9.430870 8.773219 11.128805 12.309892 15.808386 15.055211 8.194530 7.420982 7.054773 11.108308 12.318348 11.714151 4.674115 3.451272 2.176781 3.929248 1.095376 3.446144 2.180082 15.940692 13.139923 10.308527 9.250646 12.929452 16.892877 15.635164 8.211585 6.812903 10.818543 12.930869 4.756268 2.508931 5.023669 0.000000 11.324793 11.615010 13.693293 11.504451 11.279544 4.991692 10.669267 13.433327 12.911056 12.662715 9.197224 11.205300 14.827731 13.428868 8.447720 8.678796 11.081423 11.393355 15.466793 14.808771 7.053922 7.336392 6.382116 11.084678 11.414382 11.242426 4.694434 3.447117 3.921975 2.172870 3.444022 1.095601 2.181001 15.448458 12.989052 9.061687 9.471012 11.719958 16.550369 15.454987 6.617620 7.160305 11.168638 11.743729 5.619876 5.019504 2.528324 4.349327 0.000000 12.062877 12.685272 15.058166 12.807161 12.487357 6.217970 11.926519 14.727089 14.241698 13.887394 10.449280 12.481022 16.133677 14.593844 9.907388 9.698657 12.110558 12.851659 16.725482 15.996748 8.540024 8.297354 7.607276 12.056420 12.823602 12.413070 5.404649 3.933034 3.438794 3.441687 2.179894 2.183597 1.095771 16.793182 14.084002 10.655797 10.340833 13.330587 17.818775 16.599432 8.288868 7.864138 11.927619 13.269035 5.961933 4.346692 4.360379 2.511122 2.511270 0.000000 0.1549470 0.0566154 0.0448652 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= 342 342 342 342 345 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 28920 NPrTT= 147895 LenC2= 21167 LenP2D= 62952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.43D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 349 349 349 349 349 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2196.24864603286 -2196.09025732580 0.158388707065 -2196.56664726161 -0.476389935814 -2196.57577349545 -0.009126233836 -2196.77220378522 -0.196430289777 -2196.78163242648 -0.009428641259 -2196.78446788311 -0.002835456634 -2196.78495302160 -0.000485138484 -2196.78508593586 -0.000132914264 -2196.78513086777 -0.000044931908 -2196.78516127003 -0.000030402264 -2196.78514982060 0.000011449438 -2196.78516328825 -0.000013467655 -2196.78516380760 -0.000000519346 -2196.78516381558 -0.000000007984 -2196.78516381630 -0.000000000723 -2196.78516381653 -0.000000000227 -2196.78516381661 -0.000000000075 -2196.78516382 18 2.189949018884e+03 -1.181482347632e+04 4.098791972542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456410 IEndB= 456410 NGot= 939524096 MDV= 939229107 LenX= 939229107 LenY= 939084266 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. -1.40523090e+00 7.97612135e-02 3.88135853e-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 50 17 17 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016307470 -0.013138138 -0.031559792 -0.024376939 0.035706124 -0.000549742 0.003397953 0.056882785 0.009568105 -0.002985283 0.003565186 -0.002087825 0.008438413 -0.016937455 -0.000661399 -0.011649528 -0.002371683 -0.000102287 -0.009450662 -0.000071141 0.002021376 -0.009870343 0.013401230 0.003242229 0.019553162 -0.040155205 -0.008837754 -0.005649248 -0.015558131 -0.003430721 0.017885185 0.015347652 -0.002557109 0.006629059 -0.021414603 0.007946957 0.011199953 0.004912676 0.002429542 0.003358859 -0.018663006 -0.003671287 -0.003675840 -0.000986763 0.010906554 -0.005026079 0.000007041 -0.011100966 -0.012479235 0.014195918 0.015399791 -0.004866708 0.005995637 0.006544996 0.011585385 0.009895327 0.002724030 -0.004428423 -0.013661049 -0.002902516 0.003633502 -0.003035632 0.015953027 0.003358234 0.000566267 -0.015999445 -0.000650810 -0.004680343 -0.000729547 -0.003203287 0.008650289 -0.010729046 -0.004390266 0.001204351 0.015258911 0.017532074 -0.025698065 0.000092894 -0.011455111 0.005304500 0.000761106 0.037828406 -0.001295892 -0.000453439 -0.008698162 0.017580339 0.002056213 -0.015026834 -0.023658334 -0.002588025 -0.006124807 0.012166431 0.001439272 -0.001908179 -0.011402643 -0.001272951 -0.013874651 0.001577413 0.000286902 -0.003034807 0.007159156 0.000892623 -0.005946103 -0.002191794 -0.000967421 0.003946079 -0.000343431 0.004580966 0.004119813 0.001418240 -0.004198967 0.002448360 -0.003884575 0.002235421 0.006187959 0.000856582 0.000774639 0.002829798 -0.005711286 -0.000752658 -0.004707875 -0.001643098 0.003272574 -0.004760209 -0.000777535 -0.003423558 -0.000045894 0.001668679 -0.003785942 -0.002721983 0.003030024 0.003355223 0.000446437 0.002489658 0.000264613 0.005370451 0.004986425 0.000530240 0.008278415 -0.001103546 -0.000196707 -0.003481613 0.005354677 0.000624347 -0.003117207 -0.005622703 -0.000638482 -0.006728878 0.000083444 0.000035034 0.056882785 0.011235291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2196.82287511611 -2196.82290496161 -0.000029845502 -2196.82290471725 0.000000244363 -2196.82290511584 -0.000000398595 -2196.82290517099 -0.000000055143 -2196.82290518582 -0.000000014830 -2196.82290518619 -0.000000000371 -2196.82290518626 -0.000000000071 -2196.82290518634 -0.000000000076 -2196.82290519 9 2.187872772106e+03 -1.168767726397e+04 4.036580134374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456410 IEndB= 456410 NGot= 939524096 MDV= 939229107 LenX= 939229107 LenY= 939084266 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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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97507 1.00928 1.09333 0.92894 1.80267 1.80129 1.78327 0.22739 0.22715 0.22881 0.92128 0.90732 0.67556 0.96028 0.91374 0.59040 0.74384 1.22401 0.97469 1.01023 1.09051 0.92667 1.79912 1.78572 1.80258 0.22792 0.22867 0.22721 0.87348 0.70633 0.92243 0.90558 0.63580 0.94852 1.13252 0.85916 0.97373 0.86325 1.23380 1.10287 1.04036 0.38291 0.28898 0.35345 1.15923 0.83088 0.81732 0.78720 0.97474 0.96536 1.13260 0.11611 0.14417 0.42122 1.15969 0.83029 0.88090 0.75639 0.98677 1.05135 0.90988 0.01220 0.19456 0.26232 1.15967 0.83038 0.87624 0.75981 0.95682 0.85655 1.12725 -0.00529 0.28764 0.22185 1.17444 0.81393 0.77667 0.33550 0.92334 0.82496 0.78681 -0.00720 0.13653 0.20204 1.17428 0.81380 0.74955 0.46849 0.92865 0.87634 0.82766 -0.10777 -0.03733 0.15826 1.17452 0.81379 0.78788 0.24258 0.82147 0.89179 0.77881 0.14163 0.07998 0.15361 1.17437 0.81384 0.76490 0.39329 0.85787 0.91248 0.81273 0.02746 0.01769 0.15569 1.17432 0.81386 0.75238 0.44811 0.88216 0.83567 0.89709 -0.07994 0.13699 -0.16302 1.17431 0.81399 0.75594 0.32821 0.84544 0.81705 0.92430 0.11589 -0.08868 -0.25885 1.17439 0.81399 0.75551 0.56155 0.91922 0.90850 0.77983 0.09192 0.11935 0.19577 1.17439 0.81401 0.75494 0.55002 0.93124 0.89166 0.78989 0.04260 0.18428 0.22044 1.17438 0.81392 0.75309 0.54683 0.92662 0.79473 0.89310 0.05118 0.20802 0.13637 1.17440 0.81394 0.75475 0.57306 0.92817 0.78371 0.89354 0.05976 0.18912 0.18616 1.17448 0.81379 0.74294 0.73441 0.86257 0.90460 0.77037 0.20151 0.10812 -0.04052 1.17439 0.81400 0.75834 0.52661 0.79849 0.89787 0.91492 0.19388 0.08876 0.13119 1.17440 0.81414 0.75421 0.54329 0.94295 0.87791 0.78564 0.14965 0.01854 0.18377 1.17444 0.81412 0.75904 0.52811 0.92152 0.89650 0.77832 -0.00588 0.12932 0.20876 1.17437 0.81401 0.75127 0.56385 0.92143 0.79919 0.89532 0.08042 0.22370 0.17833 1.17436 0.81403 0.74945 0.54832 0.92545 0.82333 0.87279 0.06842 0.23285 0.15123 1.17441 0.81403 0.76831 0.38075 0.85020 0.81825 0.90302 -0.05460 0.13959 -0.04842 1.17434 0.81403 0.75088 0.52991 0.82336 0.88442 0.92154 0.19519 0.07565 0.04361 1.17436 0.81410 0.75249 0.53396 0.80348 0.88456 0.93474 0.16291 0.04197 0.12049 1.17451 0.81398 0.75097 0.66364 0.82184 0.77158 0.93890 0.17810 0.00840 -0.01120 1.17447 0.81400 0.77217 0.54779 0.92006 0.73991 0.90608 0.04156 0.22296 0.23834 1.17437 0.81395 0.75797 0.42498 0.90332 0.78437 0.91649 -0.13206 0.18711 -0.26444 1.17441 0.81404 0.75435 0.55392 0.92467 0.75806 0.92163 0.07247 0.24623 0.14694 1.17440 0.81400 0.75560 0.56582 0.93055 0.74403 0.92888 0.08020 0.21162 0.16507 1.17441 0.81415 0.75533 0.52587 0.91977 0.76338 0.92321 0.03299 0.22901 0.09291 1.17442 0.81413 0.75595 0.52433 0.91875 0.76057 0.92496 -0.00546 0.24115 0.11076 1.17444 0.81415 0.75908 0.52783 0.94043 0.74991 0.90262 0.14934 0.22583 -0.01567 0.50992 0.21825 0.51199 0.22578 0.51764 0.23118 0.51151 0.22269 0.51103 0.21362 0.51502 0.24984 0.51513 0.25049 0.51265 0.23137 0.51423 0.24139 0.50630 0.21213 0.51006 0.22665 0.51337 0.26444 0.51496 0.25586 0.51090 0.21329 0.51557 0.25307 0.51534 0.25323 0.51534 0.25197 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 Cl Cl O N 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 C H H H H H H H H H H H H H H H H H -0.013653 -0.033328 -0.231025 -0.348836 -0.044371 -0.070926 0.032987 0.148072 0.113950 0.069682 0.302383 0.572408 -0.320043 -0.353469 -0.298247 -0.356607 -0.272255 -0.298460 -0.244514 -0.204245 -0.401906 -0.360237 0.254443 -0.212934 -0.223061 -0.110721 -0.377346 0.433933 -0.366708 -0.370151 -0.231048 -0.219560 -0.227979 0.271824 0.262231 0.251184 0.265798 0.275350 0.235147 0.234377 0.255982 0.244373 0.281567 0.263296 0.222192 0.229179 0.275806 0.231353 0.231433 0.232681 0.00000 -1.11498003e+00 -6.95177587e-01 -4.11951817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8340 -1.7670 -1.0471 3.5000 -172.7116 -210.0694 -189.0244 -10.9710 4.2175 4.3792 17.8902 -19.4676 1.5774 -10.9710 4.2175 4.3792 -230.9311 -232.0889 -29.7906 25.5831 -211.4224 -87.7066 -47.0198 -55.6202 -48.2429 25.6991 -18434.1294 -7089.7956 -1741.6001 -896.7019 -315.3614 -946.7673 -876.1718 -150.7524 -767.1787 -4964.0407 -3828.7125 -1404.9701 -271.4883 -214.6590 -173.5609 0 -2196.8229052 5.979E-9 1.322E-5 13.3009063,-14.4736486,1.1727423,-8.1567067,3.1356382,3.2558649 C01 [X(C27H17Cl2N3O1)] -1.11498 -0.6951776 -0.4119518 @ -0.000001073 -0.000006926 -0.000018662 -0.000002817 0.000005878 0.000002774 -0.000015143 -0.000034876 -0.000011518 -0.000000119 0.000029585 -0.000005217 -0.000001314 0.000006823 0.000002271 -0.000023516 0.000002206 -0.000004604 -0.000025296 -0.000017943 -0.000003887 -0.000026549 -0.000017864 -0.000014052 0.000020157 0.000046565 0.000016726 0.000024567 0.000010254 0.000008117 0.000022011 -0.000002903 -0.000014147 0.000010741 -0.000041186 0.000015848 0.000021990 -0.000012072 -0.000008883 0.000002877 -0.000003064 -0.000006441 -0.000030274 0.000004908 0.000007820 0.000002966 -0.000001401 -0.000004849 -0.000014519 0.000027479 0.000025667 -0.000006233 0.000016532 -0.000003778 -0.000007010 0.000003026 -0.000003949 0.000000530 0.000007186 0.000000860 0.000023871 0.000018034 0.000027700 -0.000025576 0.000003881 0.000024897 0.000034530 -0.000023395 -0.000046690 -0.000002176 0.000000632 -0.000016755 0.000002156 -0.000004362 0.000000745 0.000009708 -0.000018769 0.000002887 0.000017156 0.000010347 0.000020435 0.000004107 -0.000003029 -0.000001599 -0.000011532 -0.000001513 0.000000336 -0.000023990 -0.000005558 0.000013341 0.000006362 0.000001244 0.000002733 0.000006492 0.000001233 -0.000004428 0.000003185 -0.000002243 0.000006468 -0.000005811 0.000004326 -0.000001033 -0.000000937 0.000002870 -0.000000903 0.000006254 -0.000000034 -0.000004734 -0.000001224 0.000001883 0.000001208 0.000002229 -0.000005278 -0.000001043 -0.000002373 -0.000000001 -0.000003482 -0.000001294 0.000002147 -0.000004445 -0.000008356 -0.000006366 -0.000006701 0.000005899 0.000004880 -0.000001416 0.000000615 -0.000000403 0.000004403 0.000000278 0.000001522 -0.000002650 -0.000004411 -0.000003655 0.000000588 0.000000145 0.000000581 0.000002599 0.000008033 0.000000513 -0.000001604 -0.000000109 -0.000000428 0.000005027 0.000002654 -0.000001212 0.000001479 0.000002140 -0.000000055 0.000002543 453.2143999999996 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000063621 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C27H17Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.2143999999996 0 1 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30854.inp" -scrdir="/scratch/" chk=000063621-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063621 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 35 35 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 0 2 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 0 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 (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| 0.000158 0.000036 0.090522 0.024281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.574923e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3266.4014645016 380 884 380 121 121 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 50 50 50 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 0 453.2143999999996 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535617 0.000000 4.478788 6.407826 0.000000 3.110198 6.078861 2.359360 0.000000 4.107412 8.257820 4.165362 2.411058 0.000000 6.481211 8.016693 8.907197 6.632340 6.434047 0.000000 3.318455 6.972079 3.656643 1.425352 1.327136 5.756342 0.000000 4.683439 8.232621 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6.352267 3.232796 4.650383 3.468601 4.977211 3.381505 1.414699 5.804344 6.327749 3.529076 4.284324 0.000000 4.113053 4.097889 2.969259 2.476327 4.777424 6.936648 3.585767 4.528660 3.118558 5.170214 3.902777 1.414233 5.554802 6.584413 3.492112 5.248025 2.430331 0.000000 6.740602 10.526427 4.313868 4.897900 4.241729 10.655956 5.045828 2.443881 3.787691 2.841791 6.486090 6.174493 1.404460 2.457571 7.488225 7.075806 6.979026 6.872619 0.000000 6.743449 10.993483 5.126060 5.065065 3.716415 10.079828 4.805097 2.823182 4.293169 2.448785 6.111860 6.457984 2.449798 1.404155 7.245303 6.455488 7.198159 7.310038 1.424670 0.000000 5.065487 6.429503 6.642864 4.475698 4.784858 2.430163 3.839933 6.558018 5.878900 6.077014 2.456551 4.259119 7.958016 7.174203 1.404918 2.818442 4.483587 4.605399 8.804226 8.455543 0.000000 4.757485 7.949951 7.288484 4.930710 4.231883 2.502159 3.796014 6.517868 6.260313 5.623942 2.458932 5.152409 7.903526 6.407145 2.825435 1.403746 5.084396 6.042403 8.460408 7.795592 2.450762 0.000000 5.291319 7.365595 7.553642 5.250118 5.050803 1.414652 4.342785 7.148984 6.661079 6.435737 2.856827 5.184633 8.562094 7.366412 2.457189 2.456017 5.172577 5.782088 9.262348 8.727346 1.422080 1.427556 0.000000 2.769276 2.781871 4.638492 3.794662 5.774330 6.675174 4.562458 5.961615 4.677863 6.372475 4.477396 2.465425 7.040998 7.731587 4.282084 5.320734 1.408791 2.828676 8.272983 8.571342 4.959566 5.862321 5.697535 0.000000 4.631142 2.792040 4.063172 3.775428 6.073526 7.252117 4.822414 5.859381 4.412898 6.523087 4.892603 2.459043 6.825614 7.942825 4.258378 6.138923 2.818147 1.408260 8.174965 8.661853 5.081382 6.728759 6.273200 2.463802 0.000000 4.076224 1.817834 4.764888 4.261029 6.464446 7.102861 5.189716 6.447255 5.033358 7.009995 5.102052 2.813808 7.461506 8.419602 4.574659 6.140052 2.414505 2.421478 8.780619 9.200007 5.217274 6.619477 6.206421 1.407140 1.409140 0.000000 6.825292 8.562550 9.772739 7.478248 7.187268 1.311257 6.574465 9.373902 8.903414 8.581882 5.114070 7.272241 10.783129 9.395354 4.778535 4.360933 6.949740 7.870470 11.421467 10.784995 3.575435 2.990738 2.381485 7.197309 8.112404 7.769107 0.000000 8.233161 9.556409 11.197214 8.917102 8.615604 2.439065 8.022059 10.824016 10.347088 10.014192 6.552242 8.663590 12.232984 10.789659 6.121790 5.801515 8.323782 9.173910 12.855642 12.186290 4.826478 4.411623 3.749180 8.454472 9.315446 8.946238 1.471788 0.000000 8.814342 10.302436 12.155261 9.877781 9.518716 3.708199 8.975049 11.744984 11.298895 10.901399 7.546414 9.606349 13.142248 11.621480 7.260471 6.659951 9.105922 10.211968 13.725905 13.015619 6.038328 5.294462 4.878819 9.182650 10.306017 9.788481 2.498762 1.422166 0.000000 9.203860 10.017454 11.767172 9.526565 9.280409 2.915342 8.662109 11.455930 10.948606 10.676059 7.178917 9.259787 12.862040 11.466738 6.543249 6.591508 9.074659 9.593967 13.505353 12.855980 5.163800 5.229660 4.326950 9.167936 9.701929 9.472403 2.524518 1.423944 2.455684 0.000000 10.200640 11.383686 13.512897 11.241345 10.880971 4.895436 10.342760 13.122544 12.668877 12.269063 8.899225 10.941660 14.522174 12.968338 8.541894 8.031336 10.447803 11.481613 15.097892 14.366962 7.262862 6.650127 6.164383 10.454872 11.513492 10.993681 3.797672 2.459338 1.411017 2.833873 0.000000 10.534551 11.123081 13.161202 10.930142 10.669184 4.321268 10.068434 12.860678 12.353699 12.065423 8.585735 10.634826 14.265350 12.826039 7.937476 7.970312 10.416432 10.932115 14.893935 14.218749 6.549971 6.594101 5.733135 10.437937 10.972696 10.709596 3.809227 2.454038 2.826384 1.407544 2.452911 0.000000 10.988418 11.765378 13.978639 11.720650 11.404526 5.142239 10.836764 13.638058 13.154503 12.804704 9.360664 11.409759 15.045342 13.526595 8.840080 8.609614 11.045328 11.810817 15.644227 14.928773 7.483267 7.209610 6.523603 11.030262 11.819697 11.417082 4.308888 2.837265 2.445808 2.450350 1.414533 1.418368 0.000000 6.131946 8.962828 2.588485 4.121214 4.637376 10.599049 4.876058 2.164925 2.690686 3.452163 6.344585 5.058931 1.094793 3.936179 7.072163 7.271024 5.931247 5.478017 2.189036 3.455232 8.471693 8.639303 9.192688 7.035754 6.642461 7.324405 11.437192 12.888855 13.815125 13.496697 15.195819 14.903222 15.704117 0.000000 6.176562 10.784193 5.825634 4.803650 2.626970 8.396922 3.950245 3.442687 4.671610 2.165414 4.883637 6.205806 3.935464 1.094020 6.133505 4.848580 6.820433 7.221937 3.460719 2.189140 7.127191 6.065767 7.130127 8.226711 8.565695 8.981677 9.018163 10.363077 11.150202 11.051034 12.467431 12.375018 13.034806 5.029696 0.000000 4.540027 5.588914 4.734803 2.884976 3.971205 4.586546 2.809761 5.041069 4.140447 4.954221 2.188953 2.636810 6.359462 6.236625 1.092868 3.441761 3.439408 2.688929 7.382686 7.325851 2.157080 3.917761 3.438552 4.091450 3.481743 4.079419 5.695671 6.973329 8.154383 7.272015 9.394984 8.636789 9.610306 6.707130 6.499638 0.000000 3.920078 8.384696 6.166116 3.960299 2.569598 4.672049 2.658910 4.902076 5.000869 3.835317 2.165141 4.664698 6.192246 4.459746 3.428255 1.093848 4.699574 5.849795 6.581411 5.831303 3.911475 2.176585 3.452675 5.852344 6.826414 6.798092 5.091812 6.497369 7.216224 7.377446 8.588732 8.720227 9.262362 7.035304 4.110374 4.337438 0.000000 4.969833 4.965238 2.833668 2.675516 4.792842 7.352866 3.746397 4.336178 3.028705 5.050232 4.207894 2.163349 5.258188 6.410994 3.771499 5.620836 3.417094 1.093445 6.559054 7.050774 4.937682 6.462580 6.188722 3.921817 2.173421 3.418212 8.393418 9.681381 10.801699 9.993488 12.053507 11.331664 12.296722 5.145726 7.090681 2.819676 6.205359 0.000000 7.670252 11.313141 4.992447 5.884009 5.336467 11.748377 6.120854 3.438527 4.670875 3.936697 7.570527 7.097727 2.171501 3.445019 8.545515 8.168660 7.895025 7.716696 1.094950 2.187121 9.874083 9.553862 10.354299 9.143185 8.979355 9.608501 12.515963 13.950394 14.815665 14.596677 16.188606 15.984742 16.738064 2.531219 4.364059 8.391394 7.657122 7.360652 0.000000 7.677163 12.073485 6.201817 6.130539 4.596071 10.817136 5.771296 3.918737 5.388659 3.441177 7.002245 7.531655 3.438408 2.167503 8.170163 7.208295 8.237075 8.397686 2.184833 1.095575 9.323559 8.500557 9.501863 9.618076 9.753262 10.279541 11.479698 12.849898 13.641097 13.525597 14.972284 14.863426 15.545677 4.360273 2.525916 8.305239 6.499435 8.124595 2.512089 0.000000 5.863907 6.269956 7.182315 5.185715 5.737336 2.619218 4.736282 7.341115 6.549510 6.973443 3.453010 4.782554 8.712471 8.105968 2.179578 3.911961 5.039058 4.829384 9.622354 9.348832 1.094093 3.435264 2.167264 5.276560 5.085338 5.277647 3.814396 4.837408 6.126600 4.920649 7.229817 6.237384 7.278856 9.146598 8.100186 2.495668 5.004643 5.109675 10.671791 10.236415 0.000000 5.388318 8.839792 8.205362 5.861335 4.892253 2.758561 4.661636 7.261826 7.135626 6.247241 3.449194 6.140079 8.607341 6.855503 3.920870 2.169447 5.964094 7.095945 9.041083 8.251457 3.445150 1.095986 2.188670 6.722678 7.765300 7.569018 2.814683 4.103689 4.784131 5.064689 6.124389 6.341251 6.796696 9.404195 6.369221 5.012812 2.509865 7.535314 10.123504 8.857125 4.339925 0.000000 2.891699 2.922832 5.535339 4.675553 6.456243 6.899791 5.308303 6.750672 5.551023 7.086169 5.121520 3.454016 7.810191 8.387748 5.005368 5.739518 2.178595 3.921124 8.989773 9.241593 5.503117 6.156843 6.039632 1.092500 3.455382 2.184340 7.232993 8.428963 9.004773 9.244360 10.252517 10.459421 10.923180 7.823606 8.827460 4.974969 6.211245 5.014161 9.851118 10.256350 5.829551 6.897759 0.000000 5.723244 2.927844 4.673515 4.655061 6.933110 7.866480 5.707955 6.598479 5.160280 7.333039 5.761144 3.450853 7.472159 8.738663 4.975982 7.043823 3.910812 2.180309 8.837987 9.398396 5.701514 7.568758 6.980957 3.451064 1.092825 2.179773 8.783477 9.907453 10.947524 10.165439 12.094775 11.388687 12.298895 7.196922 9.389344 4.079397 7.779803 2.516485 9.588903 10.488614 5.525198 8.624873 4.355416 0.000000 6.241860 8.480068 9.579584 7.292367 6.949140 2.119145 6.382424 9.125450 8.694203 8.315506 5.000376 7.104492 10.517613 9.097843 4.918254 4.088361 6.620468 7.863763 11.127281 10.476478 3.925387 2.803450 2.655771 6.900989 8.126270 7.651746 1.111449 2.197423 2.665525 3.490929 4.074205 4.650847 4.886230 11.185182 8.713749 5.900403 4.666217 8.477472 12.214492 11.156085 4.374524 2.438074 6.822527 8.897316 0.000000 8.306508 10.174887 11.918464 9.658086 9.263303 4.013687 8.757178 11.466586 11.053297 10.614579 7.394062 9.402699 12.843366 11.306340 7.276898 6.415421 8.786579 10.127996 13.401709 12.683875 6.181146 5.127434 4.953911 8.887021 10.242607 9.627926 2.704789 2.182626 1.097533 3.449248 2.178609 3.923909 3.441269 13.524085 10.833143 8.220293 6.856651 10.785166 14.480974 13.294655 6.422566 4.519903 8.620905 10.964557 2.397418 0.000000 9.000805 9.641070 11.186636 8.989845 8.802757 2.583005 8.157823 10.915010 10.388911 10.179336 6.692017 8.743983 12.309618 11.001904 5.929602 6.265601 8.707233 8.974740 12.977850 12.371336 4.544483 4.984344 3.917920 8.839430 9.119665 9.031718 2.723003 2.168235 3.437625 1.094724 3.928307 2.189678 3.452867 12.921186 10.630929 6.572710 7.131089 9.284668 14.060811 13.063526 4.181683 5.009237 9.038392 9.521417 3.818189 4.339279 0.000000 10.764085 12.050397 14.282745 12.019480 11.627809 5.852989 11.119913 13.870027 13.436666 13.000010 9.706494 11.712577 15.258233 13.664040 9.430869 8.773219 11.128804 12.309892 15.808386 15.055211 8.194530 7.420982 7.054773 11.108307 12.318347 11.714151 4.674115 3.451272 2.176780 3.929248 1.095377 3.446144 2.180081 15.940692 13.139923 10.308526 9.250645 12.929452 16.892877 15.635163 8.211584 6.812902 10.818543 12.930868 4.756267 2.508930 5.023668 0.000000 11.324793 11.615010 13.693293 11.504451 11.279544 4.991692 10.669268 13.433327 12.911056 12.662715 9.197224 11.205300 14.827731 13.428867 8.447720 8.678795 11.081423 11.393355 15.466793 14.808771 7.053922 7.336391 6.382115 11.084678 11.414382 11.242426 4.694434 3.447117 3.921976 2.172870 3.444022 1.095601 2.181001 15.448458 12.989052 9.061686 9.471013 11.719958 16.550369 15.454987 6.617620 7.160304 11.168638 11.743728 5.619876 5.019504 2.528324 4.349327 0.000000 12.062877 12.685272 15.058166 12.807161 12.487357 6.217970 11.926519 14.727089 14.241698 13.887394 10.449280 12.481021 16.133676 14.593843 9.907387 9.698657 12.110557 12.851659 16.725482 15.996748 8.540024 8.297353 7.607275 12.056420 12.823602 12.413069 5.404649 3.933035 3.438794 3.441687 2.179894 2.183597 1.095770 16.793182 14.084002 10.655796 10.340833 13.330587 17.818775 16.599431 8.288867 7.864137 11.927618 13.269035 5.961932 4.346691 4.360379 2.511121 2.511270 0.000000 C27H17Cl2N3O 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 0 453.2143999999996 AuxInfo=1/0/N:33,31,32,19,20,29,30,13,14,15,16,25,21,22,18,24,27,28,11,26,23,8,17,10,12,7,9,2,1,6,5,4,3/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:50ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s4s8;s5s8;s7;s4;s8;s10;s11;s11;s1s12;s12;s13;s14s19;s15;s16;s6s21s22;s17;s18;s2s24s25;s6;s27;s28;s28;s29;s30;s31s32;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1549470 0.0566154 0.0448652 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= 28920 NPrTT= 147895 LenC2= 21167 LenP2D= 62952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.43D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 349 349 349 349 349 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2196.32965078075 -2195.75750669456 0.572144086194 -2196.46748852608 -0.709981831522 -2196.60471631970 -0.137227793613 -2196.77202431275 -0.167307993059 -2196.81136180965 -0.039337496893 -2196.82080312799 -0.009441318338 -2196.82227506387 -0.001471935886 -2196.82244272628 -0.000167662412 -2196.82246533048 -0.000022604198 -2196.82283813747 -0.000372806986 -2196.82285665300 -0.000018515532 -2196.82283904699 0.000017606012 -2196.82286061051 -0.000021563522 -2196.82286161523 -0.000001004722 -2196.82286164210 -0.000000026873 -2196.82286164401 -0.000000001904 -2196.82286164432 -0.000000000307 -2196.82286164422 0.000000000093 -2196.82286164 19 2.187873177287e+03 -1.168767796920e+04 4.036580465768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 457030 IEndB= 457030 NGot= 402653184 MDV= 402357575 LenX= 402357575 LenY= 402212734 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652300 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= 600000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.13D-14 1.00D-09 XBig12= 1.93D+03 3.26D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.13D-14 1.00D-09 XBig12= 2.76D+02 3.07D+00. 153 vectors produced by pass 2 Test12= 3.13D-14 1.00D-09 XBig12= 1.10D+00 8.49D-02. 150 vectors produced by pass 3 Test12= 3.13D-14 1.00D-09 XBig12= 1.23D-03 3.37D-03. 134 vectors produced by pass 4 Test12= 3.13D-14 1.00D-09 XBig12= 5.35D-07 6.13D-05. 33 vectors produced by pass 5 Test12= 3.13D-14 1.00D-09 XBig12= 8.73D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.13D-14 1.00D-09 XBig12= 1.70D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 779 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 410.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 649.789 60.729 348.925 21.102 -37.972 233.992 1084.968 99.469 680.843 67.819 -125.258 507.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15250.400S Fri Jun 2 05:26:22 2017 -100.72321 -100.71758 -18.74978 -14.07634 -14.01156 -14.00554 -10.01908 -10.00240 -9.99349 -9.98941 -9.98166 -9.95801 -9.95729 -9.95169 -9.94480 -9.94097 -9.93915 -9.93146 -9.93102 -9.92828 -9.92395 -9.92244 -9.92163 -9.92072 -9.92055 -9.91984 -9.91984 -9.91830 -9.91685 -9.91683 -9.91639 -9.91541 -9.91387 -9.20211 -9.19656 -7.02809 -7.02246 -7.01407 -7.01360 -7.00856 -7.00812 -0.97089 -0.91656 -0.86881 -0.86066 -0.83066 -0.80413 -0.79473 -0.78850 -0.77823 -0.76722 -0.72202 -0.71111 -0.70285 -0.69847 -0.68873 -0.68749 -0.68277 -0.67374 -0.62321 -0.61027 -0.59284 -0.58484 -0.57079 -0.56135 -0.55889 -0.54975 -0.54309 -0.51830 -0.51643 -0.50937 -0.48879 -0.47397 -0.46712 -0.46509 -0.45373 -0.43687 -0.43275 -0.43022 -0.42240 -0.41864 -0.41188 -0.40814 -0.40469 -0.40229 -0.39795 -0.39145 -0.38811 -0.38472 -0.38392 -0.37990 -0.37015 -0.36545 -0.35958 -0.35542 -0.34873 -0.34569 -0.34028 -0.33134 -0.33038 -0.32663 -0.32476 -0.32032 -0.31597 -0.31119 -0.30208 -0.29307 -0.28837 -0.28140 -0.26855 -0.25994 -0.24824 -0.24458 -0.24068 -0.23950 -0.23384 -0.22552 -0.22425 -0.22280 -0.21463 -0.19644 -0.10740 -0.08729 -0.08075 -0.06932 -0.06749 -0.04932 -0.04841 -0.04539 -0.03472 -0.01652 -0.00897 -0.00142 0.01765 0.06037 0.08332 0.08554 0.09380 0.09486 0.09818 0.10005 0.10235 0.11160 0.11940 0.12160 0.12259 0.12397 0.12965 0.13043 0.13597 0.13841 0.14050 0.14570 0.15095 0.15502 0.15579 0.16361 0.16756 0.17175 0.17479 0.18593 0.18954 0.19694 0.20121 0.20376 0.21058 0.21432 0.21663 0.22616 0.22710 0.22840 0.24071 0.24430 0.24943 0.25858 0.25895 0.26361 0.26577 0.27055 0.27335 0.27719 0.28405 0.28672 0.28914 0.29352 0.29800 0.30496 0.31105 0.31776 0.32081 0.32198 0.32308 0.32611 0.33113 0.33276 0.33601 0.33946 0.34004 0.34290 0.34398 0.34627 0.35138 0.35492 0.35722 0.35879 0.36225 0.36605 0.36759 0.37186 0.37638 0.37848 0.38130 0.38459 0.38545 0.39120 0.39153 0.39787 0.40157 0.40341 0.40564 0.40731 0.40919 0.41263 0.41625 0.41896 0.42518 0.42990 0.43129 0.43685 0.44114 0.45140 0.45615 0.46189 0.46641 0.47225 0.47510 0.47762 0.49289 0.49810 0.49938 0.50528 0.51164 0.52360 0.52720 0.53116 0.53697 0.54667 0.55038 0.55896 0.56996 0.57859 0.58710 0.59149 0.59406 0.60547 0.61039 0.61104 0.61938 0.62297 0.62558 0.63231 0.63507 0.64281 0.64892 0.65296 0.66483 0.66772 0.67830 0.68118 0.68594 0.69121 0.69615 0.70500 0.71805 0.71988 0.72750 0.74176 0.75556 0.76379 0.77348 0.78455 0.78941 0.80216 0.81759 0.84436 0.85824 0.87433 0.88103 0.88475 0.89349 0.89751 0.90559 0.91173 0.92406 0.93030 0.94498 0.94792 0.95587 0.96304 0.97184 0.98690 0.99126 1.00120 1.01005 1.01653 1.01979 1.02200 1.03557 1.03917 1.04928 1.07611 1.08437 1.09559 1.10761 1.12680 1.13152 1.15212 1.15768 1.17174 1.18629 1.19501 1.20631 1.21638 1.22516 1.23704 1.25804 1.29064 1.30371 1.31938 1.34079 1.40557 1.44897 1.45895 1.46832 1.47869 1.49103 1.51569 1.54994 1.72239 5.86103 5.88463 5.89156 5.89638 5.89902 5.93050 8.77986 8.88461 22.24558 22.28997 22.32922 22.36513 22.48757 22.49848 22.50060 22.51294 22.54280 22.55382 22.56575 22.56963 22.58789 22.59477 22.60026 22.61845 22.65416 22.65950 22.66678 22.67035 22.67554 22.68972 22.71884 22.75056 22.76130 22.76939 22.77991 31.53360 31.55140 31.56942 41.56575 217.67774 217.80157 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 Cl Cl O N 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 C H H H H H H H H H H H H H H H H H -0.013620 -0.033323 -0.230996 -0.348668 -0.044389 -0.070931 0.032810 0.148047 0.113729 0.069833 0.302569 0.572812 -0.319985 -0.353493 -0.298342 -0.356653 -0.272367 -0.298592 -0.244561 -0.204204 -0.401913 -0.360247 0.254432 -0.213018 -0.223093 -0.110733 -0.377375 0.434015 -0.366658 -0.370241 -0.231078 -0.219541 -0.228029 0.271789 0.262232 0.251166 0.265790 0.275366 0.235167 0.234356 0.255973 0.244395 0.281594 0.263307 0.222186 0.229193 0.275798 0.231358 0.231426 0.232706 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 32 33 Cl Cl O N 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 C -0.013620 -0.033323 -0.230996 -0.348668 -0.044389 -0.070931 0.032810 0.148047 0.113729 0.069833 0.302569 0.572812 -0.048195 -0.091261 -0.047175 -0.090863 -0.272367 -0.023226 -0.009394 0.030152 -0.145940 -0.115852 0.254432 0.068576 0.040215 -0.110733 -0.155190 0.434015 -0.137466 -0.094443 0.000280 0.011885 0.004677 -0.00002 1.18596991e+00 -6.74741410e-01 1.83911463e-01 6.49789422e+02 6.07293156e+01 3.48925313e+02 2.11018905e+01 -3.79723276e+01 2.33992398e+02 -5.0505 -1.7861 -1.1168 -0.8028 -0.0701 -0.0535 14.0341 19.5306 27.5734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0082 19.5002 27.5609 29.5334 38.1937 42.4273 58.5339 61.9039 82.1100 105.6884 117.0158 130.8236 138.9519 157.8938 166.9817 171.5968 180.9146 209.7585 244.1858 252.4200 274.5414 300.5070 301.0190 328.5984 349.5372 367.5527 371.9137 388.4062 404.6093 411.8518 429.1390 440.4991 452.5438 455.8281 497.8281 504.9724 512.3156 531.2817 546.4137 549.2628 553.0288 590.7058 607.4410 614.4178 627.7319 641.6455 662.0882 664.0850 679.0396 691.8082 698.4934 709.2116 744.3828 749.1268 773.1420 782.3449 792.2529 798.7359 814.6773 828.5604 831.2187 834.3254 857.5798 862.1463 863.4002 874.9173 896.1983 912.6749 932.0967 950.9079 961.6405 971.8811 979.6899 985.2390 988.3601 990.1748 1002.7187 1003.7205 1006.7510 1008.3691 1021.9371 1026.6868 1063.9109 1080.6108 1081.4250 1100.3248 1104.3456 1118.9924 1141.1075 1165.1192 1167.4555 1173.3491 1180.7751 1199.9631 1212.0798 1231.4230 1246.2017 1250.9723 1258.4352 1287.6140 1300.8474 1312.4711 1320.0304 1351.4639 1357.2752 1369.7949 1377.7673 1392.6035 1398.6180 1420.6077 1440.7930 1449.2160 1457.9377 1461.6015 1480.0470 1496.1156 1522.1900 1557.1476 1563.1902 1571.1322 1576.6088 1590.6926 1594.0126 1611.1915 1613.7073 1620.7036 1625.8149 2949.1777 3118.5053 3131.3346 3136.1690 3136.6941 3144.8898 3150.6529 3155.1247 3158.9544 3163.3423 3165.4707 3168.8892 3169.5428 3174.8093 3177.7389 3182.7201 3184.8677 8.4851 5.4973 4.6678 8.5147 8.4429 8.0812 5.4625 4.8785 5.3136 8.3354 6.2819 5.6466 6.2200 6.8750 6.7248 7.2395 9.0267 10.3497 5.8978 4.3332 3.5768 9.1637 6.1226 7.2885 5.7658 6.2782 10.4890 6.0606 2.8400 2.9599 3.9083 8.2575 3.7584 3.9507 6.2510 7.0791 3.6484 4.0037 3.6560 7.8754 4.0221 7.9608 5.7312 6.4512 7.0416 5.6978 7.2404 6.6348 4.6670 4.9345 1.8327 4.6635 4.9636 5.1948 1.7757 1.6597 2.7696 3.3371 2.3215 1.4497 3.4388 1.9006 1.2513 1.5432 3.1716 4.1349 1.4988 7.5348 1.3700 1.3744 1.3751 1.3790 1.3739 1.5586 4.5896 1.5514 1.3628 3.0039 4.0216 1.3726 2.1337 2.4394 3.0349 1.6716 2.6471 3.3793 2.3469 1.3533 1.3359 1.6490 1.2090 1.0793 1.1103 1.6030 2.2840 3.0604 1.4870 1.9995 2.4727 2.7660 1.3289 1.4988 2.8910 3.2378 5.1532 2.4112 5.1885 10.3360 3.7666 4.2047 2.2391 2.6487 2.6744 2.8355 2.3681 2.9189 9.8489 7.2067 7.0037 8.7571 6.6699 7.3544 6.0494 8.2394 6.2997 8.5339 6.8725 1.0864 1.0879 1.0869 1.0862 1.0888 1.0918 1.0900 1.0880 1.0959 1.0894 1.0955 1.0950 1.1006 1.0999 1.0964 1.0948 1.0963 0.0010 0.0012 0.0021 0.0044 0.0073 0.0086 0.0110 0.0110 0.0211 0.0549 0.0507 0.0569 0.0708 0.1010 0.1105 0.1256 0.1741 0.2683 0.2072 0.1627 0.1588 0.4876 0.3269 0.4637 0.4150 0.4997 0.8548 0.5387 0.2739 0.2958 0.4241 0.9440 0.4535 0.4836 0.9128 1.0636 0.5642 0.6658 0.6431 1.3998 0.7248 1.6366 1.2460 1.4349 1.6348 1.3821 1.8700 1.7239 1.2679 1.3914 0.5268 1.3820 1.6205 1.7176 0.6254 0.5985 1.0242 1.2544 0.9078 0.5864 1.3999 0.7795 0.5422 0.6758 1.3930 1.8649 0.7093 3.6979 0.7013 0.7322 0.7492 0.7674 0.7769 0.8914 2.6415 0.8962 0.8073 1.7830 2.4015 0.8223 1.3129 1.5150 2.0239 1.1501 1.8239 2.4106 1.6864 0.9984 1.0249 1.3189 0.9708 0.8755 0.9121 1.3599 1.9770 2.7342 1.3607 1.8436 2.3072 2.7019 1.3250 1.5211 2.9680 3.4843 5.5932 2.6656 5.8029 11.8102 4.3411 4.9996 2.7386 3.2776 3.3493 3.5689 3.0564 3.8494 13.4454 10.2954 10.0832 12.7360 9.7682 10.9641 9.0562 12.6021 9.6655 13.2070 10.7031 5.5671 6.2337 6.2790 6.2947 6.3118 6.3623 6.3752 6.3811 6.4432 6.4228 6.4673 6.4787 6.5147 6.5320 6.5233 6.5342 6.5518 0.1764 0.2609 0.2124 0.6241 0.2876 0.3916 0.2740 0.3000 1.9302 3.1715 0.0711 0.1507 0.6138 2.5026 0.8008 2.4114 0.2500 0.9176 1.5840 17.0922 3.5063 0.4789 4.5369 2.4665 0.9822 2.6319 3.0734 4.1524 0.2208 1.5366 2.8927 14.6414 8.6037 6.2543 0.9834 1.1688 3.6325 5.8017 28.3591 4.4260 2.0603 20.3738 4.9282 0.3630 9.0864 26.7940 4.5877 10.3121 12.0224 5.9850 52.3201 4.8161 25.8682 12.1805 41.5835 71.4171 7.7552 13.0104 19.7159 32.3499 24.2730 32.5473 0.5267 33.9090 13.7823 24.6696 0.8920 20.7106 3.2930 1.8707 1.4557 3.7767 2.6127 21.8558 1.6615 7.5150 0.2349 4.4182 26.7464 4.5145 7.7135 18.3982 18.8239 12.9703 49.9701 0.2678 47.6438 8.7411 5.8999 117.0987 37.3093 1.4002 4.1006 4.7113 15.8843 59.9696 31.4030 6.5304 22.0787 23.5147 2.0467 32.3468 110.2075 6.9903 7.6478 4.6661 12.8210 79.9516 6.0008 20.3791 22.2898 16.8780 111.4354 133.8970 2.7363 104.9661 465.7396 49.1270 0.7903 28.2062 144.4687 67.0202 114.5965 203.6424 21.4717 74.0694 27.0723 41.0980 7.4829 0.0066 4.8943 9.3707 20.1582 8.5867 5.9302 24.8755 1.9743 12.4425 4.3475 35.8940 29.9416 5.4276 0.2075 1.0900 17 17 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.08 -0.01 0.23 -0.11 0.01 0.01 0.04 0.04 -0.01 -0.02 -0.01 -0.07 -0.04 -0.03 -0.04 -0.02 -0.03 -0.04 -0.05 -0.03 -0.05 0.03 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