Gaussian 09 GINC-KIMIK2069 CBGUSER 000208640 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.27569999999974 0 1 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15839.inp" -scrdir="/scratch/" chk=000208640.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 6 6 7 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 29 9 11 6 8 9 7 8 11 8 15 7 13 14 10 16 17 12 15 23 18 30 19 31 24 20 25 21 26 19 32 33 22 34 22 35 29 27 36 28 37 38 39 40 41 42 43 28 44 45 46 47 48 1.2083 1.2101 1.4474 1.4283 1.4545 1.4321 1.4437 1.4458 1.3211 1.4096 1.4325 1.389 1.3878 1.4754 1.4109 1.4109 1.4685 1.4191 1.4147 1.4035 1.0932 1.4029 1.0923 1.4189 1.3991 1.4926 1.3991 1.4926 1.3996 1.0905 1.0904 1.4029 1.0869 1.4029 1.0869 1.4939 1.3835 1.0942 1.3828 1.0915 1.1009 1.0984 1.1017 1.1008 1.0984 1.1017 1.4136 1.0884 1.0915 1.1011 1.0984 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 1 1 3 9 9 16 2 2 4 11 11 15 6 6 18 7 7 19 5 5 12 10 10 20 10 10 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 12 12 27 15 15 28 16 16 16 38 38 39 17 17 17 41 41 42 23 23 28 24 24 27 22 22 22 46 46 47 3 3 3 4 4 4 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 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 9 9 8 11 11 15 7 13 13 6 14 14 4 5 5 3 10 10 16 17 17 4 12 12 15 23 23 18 30 30 19 31 31 12 24 24 20 25 25 21 26 26 19 32 32 18 33 33 22 34 34 22 35 35 21 29 29 27 36 36 28 37 37 38 39 40 39 40 40 41 42 43 42 43 43 28 44 44 27 45 45 46 47 48 47 48 48 107.3637 124.3631 128.2731 108.5893 129.3263 122.0844 117.2527 108.7939 130.5837 120.6224 107.2505 131.0018 121.7477 108.0026 128.0993 123.8981 116.4441 126.8642 116.6917 119.8082 119.8231 120.354 118.9541 128.5956 112.4504 121.8386 118.8335 119.3279 117.3869 121.0191 121.594 117.0354 120.7735 122.1911 122.4758 117.6567 119.8675 119.4515 120.054 120.4943 119.4506 120.0589 120.4903 121.7554 118.7971 119.4475 121.4521 118.9866 119.5612 120.3484 119.7757 119.8742 120.349 119.7736 119.8756 120.0317 119.9824 119.9798 120.2605 118.6021 121.1375 119.4931 118.6867 121.8202 112.0058 112.8422 110.8225 106.6836 107.4658 106.6947 112.0198 112.8413 110.8072 106.6821 107.4688 106.6957 120.1532 120.4397 119.4071 120.8978 120.0266 119.0755 110.486 112.4503 112.4571 107.0478 107.0479 107.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 9 9 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 15 15 8 8 3 3 13 13 3 3 7 7 4 4 6 6 1 1 3 3 9 9 17 17 9 9 16 16 2 2 4 4 11 11 23 23 11 11 15 15 6 6 30 30 7 7 31 31 5 5 12 12 10 10 25 25 10 10 10 20 20 20 10 10 26 26 10 10 10 21 21 21 13 13 32 32 16 16 34 34 17 17 35 35 20 20 20 21 21 21 12 12 36 36 15 15 37 37 23 23 44 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 8 8 15 15 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 20 20 20 20 25 25 25 25 25 25 21 21 21 21 26 26 26 26 26 26 19 19 19 19 22 22 22 22 22 22 22 22 29 29 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28 28 7 13 7 13 4 5 4 5 1 10 1 10 6 14 6 14 3 5 3 5 2 12 2 12 3 4 12 24 4 14 4 14 18 30 18 30 19 31 19 31 16 17 16 17 20 25 20 25 21 26 21 26 15 23 15 23 5 24 5 24 27 36 27 36 19 32 19 32 18 33 18 33 28 37 28 37 22 34 22 34 38 39 40 38 39 40 22 35 22 35 41 42 43 41 42 43 14 33 14 33 21 29 21 29 20 29 20 29 46 47 48 46 47 48 28 44 28 44 27 45 27 45 24 45 24 45 -0.01 179.9941 179.9901 -0.0058 0.0094 -179.9812 -179.9907 0.0187 0.0416 -179.9484 -179.9582 0.0518 -0.0007 -179.9973 -179.9948 0.0085 -0.0055 179.9856 179.9891 -0.0197 0.0011 -179.9972 -179.9923 0.0093 -179.9931 0.0177 -0.0072 179.9931 0.0066 -179.9964 -179.997 0.0 179.9956 -0.0065 0.0001 179.998 179.9963 -0.0038 0.0 180.0 -89.2424 89.374 90.7463 -90.6372 177.2713 -2.5788 -1.3377 178.8122 -177.2692 2.5877 1.3396 -178.8035 -179.9978 0.0018 0.0004 180.0 -0.0017 179.998 179.9987 -0.0016 -179.9985 0.0012 0.0011 -179.9992 -0.0004 179.9991 -179.9982 0.0012 -0.0003 -179.9996 179.9998 0.0005 -179.999 -0.0008 0.0013 179.9995 0.8561 -179.6244 -179.2945 0.2251 51.6206 172.0337 -68.3823 -128.228 -7.8148 111.7692 -0.8599 179.6232 179.2837 -0.2331 -51.4592 -171.8799 68.5463 128.3962 7.9756 -111.5982 0.0004 179.9998 -179.999 0.0003 -0.3838 -179.4873 -179.9029 0.9936 0.3858 179.4892 179.9021 -0.9944 89.6527 -150.8093 -29.8898 -89.4512 30.0868 151.0063 -0.0003 179.9998 -180.0 0.0001 -0.0005 179.9991 -179.9986 0.0009 0.0 -179.9996 179.9999 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 117069 LenC2= 19350 LenP2D= 59887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.73D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.00850 0.00864 0.00951 0.01034 0.01107 0.01138 0.01174 0.01191 0.01479 0.01525 0.01562 0.01567 0.01575 0.01602 0.01646 0.01711 0.01761 0.01770 0.01811 0.01965 0.01979 0.02009 0.02023 0.02051 0.02061 0.02072 0.02075 0.02077 0.02080 0.02080 0.02097 0.02110 0.02140 0.02144 0.02153 0.02170 0.02203 0.04349 0.07148 0.07181 0.07187 0.07270 0.07290 0.07291 0.14842 0.15047 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16040 0.16145 0.17979 0.21969 0.22003 0.22324 0.22765 0.22961 0.23500 0.24042 0.24528 0.24725 0.24944 0.24982 0.24991 0.24995 0.25000 0.25000 0.25000 0.25041 0.25094 0.25524 0.25787 0.31410 0.31976 0.33086 0.33170 0.33493 0.33517 0.33571 0.33588 0.33626 0.33806 0.33858 0.33862 0.33867 0.34004 0.34337 0.34442 0.34551 0.34621 0.34647 0.34719 0.34767 0.34785 0.35001 0.35178 0.35208 0.35585 0.36529 0.36588 0.38440 0.39398 0.39759 0.40451 0.40733 0.40935 0.41461 0.42003 0.42459 0.42896 0.43228 0.43623 0.44259 0.44899 0.45309 0.45402 0.46298 0.46610 0.46950 0.47472 0.49055 0.55295 0.60090 0.81837 0.96638 RFO step: Lambda=-4.66107641D-07. 1 2 3 0.00194330 0.00000314 0.00000000 0.00000059 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.38356 2.39096 2.71826 2.69753 2.70530 2.68642 2.67800 2.70567 2.47832 2.65777 2.68934 2.65805 2.65464 2.84222 2.68504 2.68510 2.78578 2.71879 2.68388 2.67699 2.05875 2.67436 2.06178 2.68833 2.67072 2.86965 2.67077 2.86977 2.67659 2.06924 2.06895 2.67605 2.07353 2.67599 2.07350 2.87028 2.65170 2.06925 2.65263 2.06767 2.08902 2.08401 2.09295 2.08901 2.08403 2.09300 2.69208 2.06890 2.07022 2.09302 2.08683 2.08685 1.88946 2.17187 2.22186 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2.08413 2.09304 2.08910 2.08414 2.09308 2.69218 2.06895 2.07025 2.09309 2.08694 2.08696 1.88951 2.17204 2.22164 1.91723 2.23504 2.13092 2.02742 1.88310 2.29131 2.10878 1.87014 2.27948 2.13357 1.86480 2.22277 2.19562 2.06906 2.13452 2.07961 2.08208 2.08153 2.11623 2.10795 2.20792 1.96731 2.10637 2.08359 2.09322 2.04531 2.10792 2.12996 2.03970 2.10180 2.14169 2.13874 2.06502 2.07943 2.06733 2.11118 2.10437 2.06745 2.11141 2.10402 2.12428 2.07324 2.08566 2.11473 2.07998 2.08847 2.12567 2.07416 2.08335 2.12554 2.07415 2.08349 2.06409 2.10924 2.10956 2.09801 2.06114 2.12403 2.09704 2.05699 2.12915 1.94995 1.93963 1.93691 1.88314 1.87550 1.87554 1.95037 1.93958 1.93687 1.88297 1.87555 1.87530 2.09312 2.09678 2.09328 2.10554 2.08901 2.08863 1.93717 1.94741 1.94712 1.87087 1.87079 1.88687 0.00127 -3.14084 -3.14010 0.00098 -0.00129 3.13918 3.14007 -0.00264 -0.00781 3.13178 3.13405 -0.00955 -0.00005 3.14151 -3.14083 0.00073 0.00084 -3.13966 -3.14151 0.00118 -0.00049 3.14001 -3.14118 -0.00068 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0.006667 YES YES YES YES -4.868067e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 6 6 7 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 29 9 11 6 8 9 7 8 11 8 15 7 13 14 10 16 17 12 15 23 18 30 19 31 24 20 25 21 26 19 32 33 22 34 22 35 29 27 36 28 37 38 39 40 41 42 43 28 44 45 46 47 48 1.2613 1.2652 1.4384 1.4275 1.4316 1.4216 1.4171 1.4318 1.3115 1.4064 1.4231 1.4066 1.4048 1.504 1.4209 1.4209 1.4742 1.4387 1.4202 1.4166 1.0894 1.4152 1.091 1.4226 1.4133 1.5186 1.4133 1.5186 1.4164 1.095 1.0948 1.4161 1.0973 1.4161 1.0972 1.5189 1.4032 1.095 1.4037 1.0942 1.1055 1.1028 1.1075 1.1055 1.1028 1.1076 1.4246 1.0948 1.0955 1.1076 1.1043 1.1043 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 1 1 3 9 9 16 2 2 4 11 11 15 6 6 18 7 7 19 5 5 12 10 10 20 10 10 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 12 12 27 15 15 28 16 16 16 38 38 39 17 17 17 41 41 42 23 23 28 24 24 27 22 22 22 46 46 47 3 3 3 4 4 4 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 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 9 9 8 11 11 15 7 13 13 6 14 14 4 5 5 3 10 10 16 17 17 4 12 12 15 23 23 18 30 30 19 31 31 12 24 24 20 25 25 21 26 26 19 32 32 18 33 33 22 34 34 22 35 35 21 29 29 27 36 36 28 37 37 38 39 40 39 40 40 41 42 43 42 43 43 28 44 44 27 45 45 46 47 48 47 48 48 108.2579 124.4387 127.3033 109.8439 128.0707 122.0854 116.1607 107.9025 131.2747 120.8228 107.1462 130.61 122.2437 106.8493 127.3516 125.7991 118.5302 122.2994 119.1704 119.2991 119.2588 121.2527 120.7602 126.5071 112.7327 120.68 119.389 119.931 117.1906 120.772 122.0374 116.8668 120.4131 122.72 122.542 118.3186 119.1394 118.4506 120.962 120.5692 118.4555 120.9771 120.5498 121.7109 118.7917 119.4974 121.1652 119.1808 119.6539 121.7882 118.8438 119.3678 121.7822 118.8426 119.3751 118.2681 120.8492 120.8663 120.2085 118.0915 121.7 120.1516 117.8612 121.9872 111.7238 111.1358 110.9669 107.8933 107.4638 107.4641 111.743 111.1318 110.9697 107.8867 107.4648 107.4506 119.9277 120.1351 119.9372 120.6418 119.6879 119.6703 110.9907 111.5781 111.5626 107.1945 107.1907 108.1068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 9 9 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 15 15 8 8 3 3 13 13 3 3 7 7 4 4 6 6 1 1 3 3 9 9 17 17 9 9 16 16 2 2 4 4 11 11 23 23 11 11 15 15 6 6 30 30 7 7 31 31 5 5 12 12 10 10 25 25 10 10 10 20 20 20 10 10 26 26 10 10 10 21 21 21 13 13 32 32 16 16 34 34 17 17 35 35 20 20 20 21 21 21 12 12 36 36 15 15 37 37 23 23 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 8 8 15 15 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 20 20 20 20 25 25 25 25 25 25 21 21 21 21 26 26 26 26 26 26 19 19 19 19 22 22 22 22 22 22 22 22 29 29 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28 7 13 7 13 4 5 4 5 1 10 1 10 6 14 6 14 3 5 3 5 2 12 2 12 3 4 12 24 4 14 4 14 18 30 18 30 19 31 19 31 16 17 16 17 20 25 20 25 21 26 21 26 15 23 15 23 5 24 5 24 27 36 27 36 19 32 19 32 18 33 18 33 28 37 28 37 22 34 22 34 38 39 40 38 39 40 22 35 22 35 41 42 43 41 42 43 14 33 14 33 21 29 21 29 20 29 20 29 46 47 48 46 47 48 28 44 28 44 27 45 27 45 24 45 24 0.0721 -179.9565 -179.8975 0.0739 -0.0733 179.8848 179.8952 -0.1467 -0.4013 179.5367 179.635 -0.427 -0.0036 179.9927 -179.958 0.0384 0.0479 -179.9111 -179.9945 0.0465 -0.0657 179.9443 -180.015 -0.005 -179.9944 -0.0438 0.0028 180.0067 -0.042 179.9612 179.983 -0.0138 -179.9524 0.0616 0.0159 -179.97 -179.9932 0.0063 0.0027 -179.9978 -87.024 88.039 93.0404 -91.8966 175.4966 -6.0415 0.5351 178.997 -175.4671 6.0492 -0.5036 -178.9873 179.9788 -0.0048 -0.0318 -180.0155 0.0354 -179.9686 -179.981 0.015 179.977 -0.0173 -0.0068 179.9989 -0.0081 179.9985 179.9777 -0.0157 0.0053 -180.0001 -179.9942 0.0004 179.984 -0.0097 -0.0122 179.9941 -0.4397 179.7326 -178.9078 1.2645 52.2159 172.7875 -67.6936 -129.3548 -8.7831 110.7357 0.3748 -179.7603 178.8652 -1.2699 -51.8621 -172.4356 68.0634 129.686 9.1124 -110.3885 -0.0026 -179.9972 179.9907 -0.0038 0.3138 -178.2249 -179.8593 1.6019 -0.2805 178.2579 179.8553 -1.6062 89.2428 -151.27 -30.2293 -89.2578 30.2294 151.27 -0.0044 -179.9971 179.9897 -0.003 0.0012 -179.9987 179.9946 -0.0053 0.0072 -179.9928 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.27569999999974 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820008 0.000000 2.267347 4.609380 0.000000 4.561359 2.290978 2.323499 0.000000 4.329480 4.157193 2.472643 2.440716 0.000000 2.811819 4.294644 1.447424 2.306424 3.608283 0.000000 4.198292 2.939583 2.341604 1.432059 3.602175 1.432511 0.000000 3.623896 3.610929 1.428263 1.443671 1.321149 2.317087 2.335186 0.000000 1.208332 6.036185 1.454474 3.745278 3.146024 2.566530 3.740233 2.594017 0.000000 2.403288 6.618042 2.494001 4.411552 2.901913 3.863208 4.810619 3.008326 1.475372 0.000000 5.965975 1.210053 3.703031 1.445831 2.951273 3.724647 2.601066 2.528247 5.066668 5.504105 0.000000 6.398479 2.416140 4.186586 2.422510 2.479768 4.658698 3.816871 2.776695 5.326026 5.361379 1.468502 0.000000 2.848065 5.383088 2.576854 3.625788 4.942770 1.388991 2.451215 3.682436 3.175348 4.634450 4.989457 6.020733 0.000000 5.252500 3.054587 3.662843 2.566040 4.925942 2.463774 1.387793 3.700164 4.989020 6.154314 3.259616 4.677611 2.870303 0.000000 5.712745 3.668915 3.709632 2.772349 1.409639 4.596768 4.175558 2.331975 4.543701 4.260201 2.523714 1.419123 5.982096 5.318450 0.000000 3.289613 7.106936 3.352335 5.018541 3.292887 4.685956 5.532504 3.641988 2.497387 1.410913 5.973298 5.667791 5.471148 6.868569 4.486835 0.000000 3.290628 7.105138 3.351609 5.016857 3.288974 4.685995 5.531909 3.639758 2.497547 1.410881 5.971106 5.664649 5.472126 6.868329 4.482904 2.448092 0.000000 4.231888 5.415303 3.789360 4.171795 5.959725 2.385934 2.764331 4.644429 4.562337 6.006662 5.334174 6.579493 1.403522 2.444616 6.812676 6.810908 6.811933 0.000000 5.236650 4.445453 4.204902 3.771191 5.955008 2.779403 2.379918 4.653494 5.296640 6.640746 4.638391 6.025550 2.448780 1.402897 6.540821 7.404249 7.404734 1.399623 0.000000 4.556254 8.007123 4.608507 6.058883 3.967367 5.999257 6.751059 4.660938 3.776263 2.426770 6.826486 6.249419 6.837881 8.113767 4.921466 1.399069 2.811937 8.181439 8.733187 0.000000 4.556996 8.005587 4.608016 6.057543 3.964183 5.999323 6.750617 4.659249 3.776389 2.426763 6.824628 6.246635 6.838689 8.113608 4.917949 2.811921 1.399105 8.182320 8.733634 2.430260 0.000000 5.075275 8.419087 5.122939 6.515817 4.262032 6.558941 7.284193 5.093383 4.276524 2.801739 7.213047 6.517340 7.429432 8.669607 5.121046 2.430828 2.430839 8.788641 9.327840 1.402903 1.402871 0.000000 7.808233 2.920412 5.601282 3.733529 3.754967 6.019791 5.053667 4.189532 6.721035 6.656293 2.482276 1.414704 7.359021 5.711902 2.445815 6.865786 6.862486 7.807117 7.104880 7.283419 7.280375 7.479344 0.000000 6.668828 4.867560 4.889156 4.191173 2.420161 5.924849 5.589496 3.613484 5.462923 4.824515 3.814811 2.456158 7.295914 6.734574 1.418901 4.830823 4.826185 8.194284 7.958469 4.858653 4.854110 4.867122 2.818663 0.000000 3.456200 7.037793 3.504604 5.036643 3.820016 4.564737 5.381249 3.886947 2.892428 2.515510 6.013107 5.893569 5.228266 6.598472 4.928164 1.492576 3.813297 6.464001 7.050451 2.510880 4.304455 3.800484 7.090152 5.434466 0.000000 3.458374 7.033990 3.503235 5.033161 3.812989 4.564900 5.380017 3.882620 2.892840 2.515539 6.008552 5.887235 5.230501 6.597991 4.920671 3.813337 1.492570 6.466340 7.051573 4.304464 2.510856 3.800446 7.083435 5.425824 5.029880 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.882704 0.000000 2.316303 4.623197 0.000000 4.574240 2.346030 2.284441 0.000000 4.338354 4.211431 2.455448 2.429509 0.000000 2.848580 4.311170 1.438442 2.288916 3.598654 0.000000 4.224449 2.955659 2.313654 1.421593 3.588354 1.423140 0.000000 3.665882 3.640440 1.427472 1.417138 1.311469 2.322367 2.323134 0.000000 1.261328 6.026609 1.431584 3.680585 3.092233 2.539225 3.692925 2.562036 0.000000 2.424969 6.674519 2.531899 4.409226 2.894562 3.888098 4.821169 3.034991 1.504041 0.000000 5.968802 1.265243 3.656257 1.431781 2.948600 3.688608 2.565371 2.492760 4.995024 5.497625 0.000000 6.422474 2.448123 4.165886 2.419599 2.494972 4.645939 3.798374 2.758792 5.278599 5.370575 1.474172 0.000000 2.886049 5.403763 2.591714 3.626944 4.949856 1.406580 2.460718 3.706383 3.178319 4.673606 4.968341 6.024113 0.000000 5.302356 3.027774 3.657191 2.567891 4.924141 2.476276 1.404775 3.700399 4.968411 6.186402 3.219427 4.652183 2.893395 0.000000 5.719712 3.721485 3.684108 2.762810 1.406432 4.581653 4.157954 2.307475 4.485642 4.246623 2.531300 1.438722 5.984511 5.306520 0.000000 3.284969 7.222286 3.414032 5.067776 3.350029 4.732376 5.579879 3.716854 2.524397 1.420862 6.029100 5.744632 5.516997 6.934491 4.541479 0.000000 3.291521 7.203067 3.404437 5.051476 3.343967 4.719479 5.563114 3.705108 2.523906 1.420894 6.011958 5.730780 5.505774 6.915972 4.533063 2.476418 0.000000 4.283477 5.419836 3.807578 4.181144 5.973778 2.409615 2.783352 4.670364 4.573969 6.056604 5.313503 6.581016 1.416604 2.466509 6.820010 6.871676 6.857535 0.000000 5.297466 4.426975 4.217701 3.781834 5.967082 2.804226 2.402725 4.671985 5.300432 6.690867 4.610666 6.015217 2.474321 1.415211 6.543149 7.477084 7.459720 1.416392 0.000000 4.542811 8.185562 4.692066 6.157040 4.086484 6.067852 6.834030 4.777149 3.811038 2.435062 6.947538 6.400430 6.895827 8.214475 5.051715 1.413285 2.831493 8.257943 8.831876 0.000000 4.547343 8.169417 4.685439 6.144292 4.082142 6.058164 6.820899 4.768591 3.810769 2.435173 6.933448 6.388824 6.887077 8.199420 5.044909 2.831622 1.413310 8.246481 8.817637 2.431055 0.000000 5.081040 8.639766 5.236783 6.651712 4.429703 6.655012 7.398773 5.247192 4.338050 2.836542 7.378092 6.717694 7.509866 8.800520 5.304389 2.472098 2.472024 8.887721 9.452779 1.416102 1.416074 0.000000 7.838151 2.932163 5.586054 3.737114 3.777815 6.010077 5.037945 4.177435 6.680745 6.671581 2.499038 1.420249 7.364057 5.680815 2.475097 6.951441 6.937492 7.806410 7.087886 7.451133 7.438999 7.699350 0.000000 6.685750 4.911454 4.879279 4.185407 2.429011 5.919510 5.576837 3.602115 5.424618 4.819293 3.823262 2.467178 7.308494 6.724718 1.422602 4.892275 4.889306 8.209767 7.965285 5.004937 5.002773 5.074395 2.840104 0.000000 3.494218 7.120960 3.567151 5.068016 3.843599 4.618673 5.423849 3.941720 2.941383 2.558308 6.037854 5.929254 5.291887 6.659853 4.941983 1.518551 3.869573 6.538427 7.127228 2.546830 4.349986 3.859992 7.129064 5.448731 0.000000 3.507362 7.080722 3.548460 5.034447 3.832723 4.591657 5.388404 3.918971 2.940882 2.558585 6.002517 5.901488 5.268069 6.620204 4.925956 3.869756 1.518618 6.508046 7.089847 4.349915 2.546664 3.859831 7.100877 5.443094 5.115536 0.000000 8.547800 4.333618 6.417607 4.866506 4.250243 7.062805 6.241791 4.992298 7.324502 7.032353 3.788988 2.447774 8.454029 7.006085 2.844341 7.169471 7.159206 9.025143 8.399402 7.406295 7.397221 7.530908 1.403219 2.457282 7.472730 7.452245 0.000000 8.036965 5.150092 6.116584 5.041004 3.717928 7.019304 6.462586 4.756711 6.778998 6.222573 4.302666 2.828560 8.424915 7.450623 2.449544 6.254161 6.249032 9.198154 8.780304 6.286779 6.282466 6.312999 2.448083 1.403711 6.721801 6.711782 1.424587 0.000000 6.558791 9.887054 6.735278 8.023005 5.697002 8.160807 8.853974 6.642829 5.855637 4.355162 8.622272 7.798958 9.028646 10.258539 6.360616 3.862035 3.862146 10.406100 10.952887 2.553084 2.553276 1.518887 8.617658 5.835040 5.097679 5.097716 8.228696 6.892412 0.000000 2.276660 6.406597 2.916470 4.463300 5.371804 2.175632 3.451218 4.246836 2.983202 4.463269 5.862057 6.787322 1.089445 3.982816 6.553355 5.295606 5.288844 2.197960 3.468809 6.654258 6.648930 7.258804 8.169991 7.792593 5.109863 5.095797 9.172104 9.001018 8.762358 0.000000 6.309057 2.416198 4.482187 2.885737 5.314038 3.460915 2.171531 4.223225 5.862147 6.968960 3.024192 4.496629 3.984191 1.091046 5.415617 7.668445 7.648509 3.468839 2.205093 8.887003 8.870467 9.451835 5.296902 6.790534 7.390522 7.347928 6.680772 7.322884 10.865215 5.073545 0.000000 4.787293 6.456166 4.734282 5.274488 6.998498 3.402735 3.878264 5.707019 5.305515 6.809038 6.401461 7.676004 2.167935 3.450793 7.893247 7.612985 7.600012 1.094992 2.175429 9.004969 8.994227 9.643113 8.896852 9.273310 7.237992 7.210155 10.120032 10.283448 11.159782 2.522160 4.369168 0.000000 6.327653 4.943402 5.311069 4.712246 6.987286 3.898917 3.399435 5.708339 6.386358 7.784797 5.354485 6.807376 3.457646 2.170805 7.467438 8.558988 8.540706 2.176996 1.094839 9.917724 9.902428 10.546924 7.763260 8.888183 8.158457 8.119083 9.119746 9.616658 12.045878 4.365518 2.539051 2.497233 0.000000 5.359755 8.783076 5.508641 6.855417 4.810051 6.836438 7.555698 5.535084 4.688076 3.427502 7.566558 6.957547 7.649118 8.908556 5.634396 2.167393 3.928752 8.981366 9.535764 1.097263 3.427112 2.175633 7.916981 5.458979 2.737050 5.447157 7.781425 6.634447 2.755281 7.407876 9.549050 9.715666 10.605230 0.000000 5.366522 8.756093 5.498455 6.834859 4.803365 6.820973 7.534374 5.521787 4.687592 3.427571 7.543345 6.938381 7.634926 8.883649 5.623407 3.928865 2.167389 8.962438 9.512099 3.427149 1.097247 2.175673 7.896496 5.455363 5.447213 2.736684 7.765925 6.627083 2.755734 7.399233 9.521450 9.697781 10.579569 4.336083 0.000000 8.473259 2.600281 6.169565 4.084269 4.653741 6.363208 5.213104 4.823523 7.380861 7.534066 2.678291 2.163498 7.642670 5.589670 3.455271 7.861186 7.844835 7.891773 7.001786 8.449586 8.435277 8.738689 1.094998 3.934793 7.938298 7.904771 2.186971 3.453300 9.694546 8.538228 5.010065 8.959944 7.542900 8.916526 8.892214 0.000000 6.494649 5.852629 4.998024 4.793520 2.615170 6.212342 6.108786 3.917913 5.250597 4.368987 4.690492 3.447698 7.549005 7.361250 2.162370 4.315981 4.319929 8.587234 8.510539 4.177777 4.182474 4.123391 3.933991 1.094163 5.060434 5.067232 3.461104 2.189705 4.772971 7.890360 7.555063 9.613414 9.491133 4.614989 4.622516 5.028455 0.000000 2.930577 7.411522 3.534083 5.282671 4.467723 4.352356 5.345273 4.262899 2.777268 2.841589 6.411803 6.534283 4.744412 6.483363 5.668777 2.184198 4.206094 5.979817 6.734487 3.335284 4.879281 4.557583 7.809886 6.342152 1.105460 5.283369 8.293314 7.634985 5.841811 4.408710 7.317754 6.555717 7.738411 3.587323 5.957385 8.542817 6.018175 0.000000 4.498535 7.944229 4.655812 6.015177 4.671680 5.682273 6.428845 4.920355 4.022118 3.469427 6.871078 6.640945 6.323246 7.632305 5.620334 2.174834 4.649288 7.532222 8.107020 2.647236 4.856416 4.061110 7.732611 5.927368 1.102812 6.008198 7.943690 7.118844 5.047985 6.111983 8.319087 8.197891 9.112525 2.375329 5.933705 8.565373 5.451197 1.785320 0.000000 3.801615 6.183833 3.210081 4.283269 3.277867 4.167727 4.732320 3.316849 3.059461 2.932247 5.144043 5.069239 5.007054 5.933413 4.231779 2.176300 4.255161 6.138797 6.533577 3.221411 4.848146 4.459873 6.240243 4.858723 1.107542 5.370887 6.665209 6.056339 5.711233 5.051814 6.568184 6.932501 7.540963 3.416563 5.923327 6.994445 4.667323 1.784251 1.782121 0.000000 2.943412 7.365988 3.509221 5.243761 4.453833 4.317023 5.302215 4.235967 2.772684 2.840095 6.372012 6.503508 4.711754 6.435385 5.650229 4.205264 2.184493 5.940233 6.687955 4.879761 3.337035 4.559136 7.778800 6.333992 5.281361 1.105456 8.270407 7.622696 5.844352 4.387431 7.267402 6.519160 7.689942 5.957956 3.589843 8.505829 6.021727 5.215751 6.224920 5.596519 0.000000 4.509816 7.900017 4.637609 5.980415 4.663266 5.653592 6.390820 4.898718 4.020874 3.469313 6.833591 6.612528 6.296049 7.587921 5.606076 4.649131 2.174848 7.496732 8.063938 4.856232 2.647276 4.061049 7.703117 5.925421 6.007789 1.102820 7.923495 7.111625 5.048308 6.094602 8.271022 8.164142 9.066271 5.933512 2.375476 8.529043 5.464233 6.225025 6.818406 6.324479 1.785249 0.000000 3.820293 6.137426 3.193720 4.245043 3.265578 4.142306 4.694611 3.291853 3.064336 2.935186 5.102515 5.035493 4.987209 5.891666 4.211824 4.257189 2.176412 6.111208 6.496510 4.847931 3.219102 4.457957 6.205884 4.850110 5.373904 1.107567 6.639354 6.042238 5.708423 5.043635 6.522139 6.908535 7.501875 5.923075 3.412561 6.954370 4.672524 5.603644 6.326397 5.402362 1.784279 1.781993 0.000000 9.639764 5.007695 7.493835 5.850530 5.344852 8.085828 7.189818 6.066702 8.418636 8.113804 4.667746 3.441305 9.465161 7.846322 3.939112 8.216865 8.206287 9.966424 9.255740 8.389325 8.379842 8.481442 2.170296 3.444842 8.498332 8.477044 1.094816 2.187412 9.076721 10.215723 7.413446 11.058756 9.908946 8.709857 8.693475 2.528298 4.364858 9.337272 8.916405 7.676874 9.313501 8.895036 7.650097 0.000000 8.833052 6.225536 7.038114 6.107777 4.593802 8.021194 7.528413 5.725253 7.572119 6.850364 5.398123 3.924051 9.421825 8.540553 3.441004 6.772558 6.770539 10.244223 9.862083 6.584640 6.583298 6.496743 3.436972 2.166517 7.310733 7.306668 2.185100 1.095511 6.837510 9.946254 8.417682 11.324200 10.708085 6.834481 6.832122 4.358492 2.526011 8.289872 7.590200 6.730284 8.283554 7.590435 6.722514 2.513245 0.000000 6.825081 10.794205 7.340629 8.828606 6.583649 8.732227 9.549563 7.423133 6.302976 4.849065 9.529967 8.788495 9.471587 10.946714 7.355256 4.351274 4.351652 10.875505 11.536377 3.081102 3.081415 2.176923 9.663790 6.907547 5.533389 5.533899 9.317776 7.992019 1.107580 9.086432 11.621287 11.552287 12.630937 3.188033 3.188727 10.732144 5.857799 6.137494 5.414617 6.297361 6.141334 5.414386 6.295342 10.177804 7.944654 0.000000 7.128661 10.017438 7.141129 8.267885 5.909532 8.566410 9.173125 6.929664 6.361789 4.877656 8.764448 7.853653 9.493288 10.570018 6.431455 4.623230 4.116689 10.846239 11.326329 3.427945 2.721317 2.181793 8.573332 5.776669 5.950308 5.124371 8.086936 6.726088 1.104300 9.283010 11.122626 11.632277 12.411585 3.751011 2.514084 9.655549 4.708852 6.713157 5.998746 6.462537 5.980735 4.878806 5.662590 8.878488 6.578188 1.780266 0.000000 7.126119 10.026687 7.143875 8.274404 5.911324 8.570985 9.179839 6.933554 6.361479 4.877218 8.772217 7.860207 9.497493 10.578134 6.435003 4.116182 4.622938 10.852173 11.334001 2.720736 3.427927 2.181607 8.580723 5.777741 5.124027 5.949955 8.092747 6.728793 1.104311 9.285366 11.131855 11.637913 12.420075 2.513196 3.751351 9.664378 4.705511 5.977746 4.877461 5.666124 6.714745 5.999185 6.459449 8.884808 6.578990 1.780232 1.788013 0.000000 0.2113365 0.1570095 0.1005587 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= 315 316 317 317 319 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 22578 NPrTT= 117069 LenC2= 19269 LenP2D= 59512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.01D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 315 316 317 317 318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1238.45705043448 -1237.84116851576 0.615881918724 -1238.74280417819 -0.901635662438 -1239.06612573315 -0.323321554958 -1239.06564841321 0.000477319942 -1239.08510566693 -0.019457253724 -1239.08587758024 -0.000771913306 -1239.08600230744 -0.000124727204 -1239.08602503692 -0.000022729474 -1239.08619344918 -0.000168412259 -1239.08621219217 -0.000018742992 -1239.08620230794 0.000009884231 -1239.08621389950 -0.000011591556 -1239.08621431889 -0.000000419395 -1239.08621432609 -0.000000007203 -1239.08621432627 -0.000000000177 -1239.08621432640 -0.000000000125 -1239.08621432643 -0.000000000031 -1239.08621433 18 1.234060379212e+03 -8.207788393242e+03 3.072744322130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64594589e-01 -5.06737751e-01 -8.66948118e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001174141 0.073619645 0.001472361 -0.075810793 -0.020069480 -0.000592480 -0.011365892 -0.011209260 -0.000222021 0.019634460 0.015634512 0.000353098 -0.002742985 0.008441158 0.000145243 0.008320322 -0.016099474 -0.000297241 0.021125628 -0.007666548 -0.000089181 -0.005634097 -0.015155235 -0.000333616 -0.015845633 -0.064586980 -0.001329221 0.011716422 -0.007260223 -0.000122283 0.065473494 0.027556846 0.000713442 -0.006491432 -0.004450681 -0.000101706 0.008507420 0.013981968 0.000293260 -0.010464398 -0.010171813 -0.000229029 0.008402682 0.016043476 0.000332753 -0.000407772 0.005670465 -0.002149948 -0.000379873 0.005610210 0.002353807 -0.003296316 0.010015755 0.000178611 -0.011265514 0.001458401 0.000001857 -0.002224451 -0.000399518 0.003479042 -0.002242370 -0.000206524 -0.003438626 0.005898781 -0.005449181 -0.000113338 -0.013684649 0.003766071 0.000045351 0.004436586 0.010914938 0.000218703 -0.005930617 0.003192344 -0.012122470 -0.006034636 0.002658108 0.012228748 0.003243246 -0.011506902 -0.000206907 0.004753552 -0.013947833 -0.000250817 0.011356279 -0.005163469 -0.000072549 -0.001928154 -0.002230214 -0.000050241 0.000792107 0.000363142 0.000007148 -0.001023010 0.002884041 0.000052960 -0.003113336 0.000670344 0.000005666 0.002463442 -0.001309528 -0.005504226 0.002425890 -0.001533544 0.005452955 -0.001000983 0.000702986 0.000015786 0.000815185 0.002058250 0.000032556 -0.001925329 0.002956329 0.000339474 0.003328096 -0.001629056 -0.001156171 -0.003943541 -0.001409179 -0.000897109 -0.001933020 0.002970178 -0.000248691 0.003328268 -0.001668514 0.001112422 -0.003916694 -0.001475429 0.000816454 -0.001527801 -0.004221632 -0.000086577 0.002451778 -0.001659130 -0.000023938 0.004360199 0.002073108 0.000052100 0.000059386 -0.001472161 0.003966052 0.000065930 -0.001290768 -0.004031464 0.075810793 0.013465621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.10122996561 -1239.10133265245 -0.000102686840 -1239.10133937626 -0.000006723816 -1239.10154964504 -0.000210268779 -1239.10156078587 -0.000011140831 -1239.10155035228 0.000010433586 -1239.10156739777 -0.000017045486 -1239.10156775699 -0.000000359215 -1239.10156776024 -0.000000003253 -1239.10156776109 -0.000000000847 -1239.10156776120 -0.000000000113 -1239.10156776125 -0.000000000050 -1239.10156776 12 1.233059713748e+03 -8.166640828268e+03 3.052687023206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.547173 41.558358 29.116334 29.117189 22.043693 22.043031 22.044088 15.955740 15.955403 15.955655 15.953785 15.952708 15.954274 15.952051 15.955808 15.954266 15.954210 15.954312 15.955566 15.955725 15.956124 15.954846 15.954861 15.953947 15.956001 15.951832 15.953422 15.953912 15.955975 15.955418 15.955424 1.994110 2.442804 2.456811 1.945434 2.222338 1.552601 1.533487 1.604928 1.669962 1.599705 1.490686 1.699719 1.708027 1.707147 1.721866 1.465370 1.471661 1.501913 1.698241 1.635103 1.659557 1.706256 1.711989 1.605198 1.433029 1.392811 1.435578 1.574161 1.393972 1.171638 1.571211 1.184977 1.373214 1.445498 1.489930 1.421540 1.542457 1.423274 1.265141 1.354786 1.581325 1.164646 2.226445 0.990179 1.466807 1.123283 1.145631 1.242911 1.082819 1.267210 1.466684 1.442949 1.484769 1.054272 1.445511 1.464916 1.224335 1.506162 1.495919 1.113600 1.764185 1.353879 1.809700 1.315389 1.301505 1.340776 2.310638 2.410517 1.182746 1.510723 1.685697 1.824252 1.850108 1.617929 1.556607 1.501654 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80.073268 80.068391 105.843157 105.842287 1.233059713748D+03 PT7345.800S Thu Nov 9 22:17:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H H H H H H H H H H H H H H H H H H -0.172326 -0.204424 -0.296302 -0.365205 0.013260 0.263492 0.270531 0.114049 0.023665 0.140539 0.120327 0.100079 -0.334154 -0.351843 0.101059 0.396129 0.396249 -0.230919 -0.216805 -0.655843 -0.655298 0.517299 -0.318257 -0.362900 -0.867970 -0.867988 -0.252307 -0.203557 -0.833386 0.302807 0.299237 0.236057 0.235880 0.249405 0.249387 0.267168 0.269649 0.247898 0.238266 0.243476 0.247759 0.238234 0.243689 0.238207 0.236018 0.238339 0.225651 0.225676 0.00000 -10.03848 -10.03435 -10.02696 -9.97260 -9.97228 -9.96473 -9.93504 -9.92564 -9.92367 -9.92270 -9.92257 -9.92124 -9.92100 -9.92094 -9.91884 -9.91879 -9.91846 -9.91512 -9.91483 -9.89758 -9.89756 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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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13253 0.85912 0.97545 0.87468 1.33600 1.04497 0.99021 0.43445 0.20210 0.36251 1.13251 0.85918 0.97234 0.86672 1.04015 1.30530 1.03193 0.21958 0.43739 0.38094 1.15921 0.83088 0.82337 0.76772 0.98540 0.96128 1.13721 0.07992 0.08172 0.44397 1.15921 0.83089 0.82838 0.74604 0.97251 0.99598 1.12298 0.09437 0.15028 0.43089 1.15964 0.83029 0.87736 0.74721 1.12626 0.92244 0.91271 0.23082 -0.13456 0.29552 1.17429 0.81392 0.75875 0.32430 0.79461 0.96121 0.84679 -0.07588 -0.08394 0.21430 1.17429 0.81390 0.75970 0.33114 0.95121 0.80825 0.84875 -0.09264 -0.06496 0.21130 1.17431 0.81425 0.77700 0.22258 0.84735 0.86137 0.85161 0.18002 -0.02695 0.18207 1.17455 0.81375 0.78933 0.36146 0.88796 0.86511 0.71946 0.14256 0.06399 0.17194 1.17426 0.81375 0.74841 0.45151 0.85756 0.84638 0.92772 0.00316 0.10179 -0.07439 1.17449 0.81384 0.78712 0.21581 0.89443 0.84363 0.76316 0.05030 0.17817 0.17090 1.17428 0.81383 0.74743 0.47917 0.89577 0.92117 0.81569 -0.14715 -0.06743 0.24945 1.17435 0.81404 0.75183 0.56377 0.94172 0.92376 0.76115 0.04517 0.12965 0.22680 1.17435 0.81404 0.75177 0.56184 0.91139 0.95286 0.76196 0.10783 0.08352 0.22348 1.17437 0.81385 0.76388 0.39741 0.92943 0.86389 0.78684 -0.00116 -0.04153 0.21898 1.17440 0.81384 0.75736 0.40900 0.89134 0.78546 0.89782 -0.08077 0.14784 -0.16053 1.17440 0.81384 0.75731 0.40924 0.89144 0.78535 0.89784 -0.07884 0.14586 -0.16077 1.17441 0.81412 0.75440 0.54485 0.90882 0.94097 0.75402 -0.02810 0.11425 0.24795 1.17441 0.81413 0.75471 0.54313 0.94330 0.90635 0.75496 0.12655 -0.04649 0.24774 1.17436 0.81395 0.74716 0.57923 0.89323 0.80619 0.92457 0.19190 0.25893 0.23446 1.17436 0.81395 0.74717 0.57900 0.89313 0.80641 0.92444 0.19065 0.25967 0.23467 1.17443 0.81401 0.75927 0.38118 0.87505 0.77334 0.92153 -0.06421 0.13563 -0.25726 1.17439 0.81400 0.75513 0.56609 0.96357 0.91012 0.73506 0.13673 0.04413 0.21785 1.17438 0.81400 0.75452 0.55460 0.94387 0.91715 0.75503 0.20410 0.00936 0.22986 1.17417 0.81427 0.72081 0.74837 0.92434 0.92995 0.88337 0.24981 0.22427 0.17689 1.17417 0.81427 0.72078 0.74867 0.92371 0.93053 0.88333 0.24930 0.22504 0.17668 1.17440 0.81414 0.75364 0.54430 0.90894 0.94395 0.75560 -0.03704 0.14558 0.24463 1.17444 0.81412 0.75889 0.52953 0.92816 0.93225 0.73633 0.03400 0.05815 0.24120 1.17419 0.81432 0.72323 0.73138 0.88287 0.91453 0.93458 0.16810 0.22380 0.25204 0.50669 0.18649 0.50618 0.18865 0.51459 0.25138 0.51444 0.25100 0.51670 0.24510 0.51670 0.24512 0.51000 0.21939 0.51127 0.22032 0.50780 0.24421 0.51178 0.25514 0.50746 0.25262 0.50789 0.24479 0.51176 0.25488 0.50749 0.25225 0.51501 0.24924 0.51511 0.25025 0.50670 0.25577 0.51039 0.26570 0.51039 0.26572 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H H H H H H H H H H H H H H H H H H -0.212026 -0.246026 -0.270671 -0.331542 0.032297 0.271661 0.259070 0.116372 0.009904 0.149848 0.108154 0.117791 -0.332243 -0.343039 0.094044 0.364231 0.364317 -0.225683 -0.218778 -0.623976 -0.623440 0.487041 -0.317076 -0.356862 -0.846242 -0.846497 -0.248141 -0.207063 -0.819046 0.306822 0.305169 0.234035 0.234558 0.238201 0.238177 0.270613 0.268407 0.247989 0.233075 0.239924 0.247314 0.233364 0.240256 0.235747 0.234643 0.237522 0.223911 0.223892 0.00000 6.73820727e-01 -6.04431628e-01 -5.67419619e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7127 -1.5363 -0.0144 2.3008 -158.6541 -160.3855 -164.3062 -17.2535 -0.3440 0.1434 2.4612 0.7297 -3.1909 -17.2535 -0.3440 0.1434 30.9878 -106.3328 2.7398 -46.6795 33.8055 1.2352 23.9844 11.8023 -1.7775 -1.3842 -7484.0452 -5075.9948 -991.2624 -332.2185 -7.9998 -139.2577 -26.3124 2.6367 -50.2095 -2207.2658 -1486.0642 -1200.4995 -13.5565 -5.3866 54.9772 0 -1239.1015678 7.936E-9 5.716E-5 1.8298524,0.5425304,-2.3723828,-12.8275494,-0.2557782,0.1066462 C01 [X(C24H19N3O2)] 0.6738207 -0.6044316 -0.0056742 @ 0.000050518 0.000165096 -0.000001761 0.000137447 -0.000009829 -0.000014802 -0.000120641 -0.000164748 0.000045108 0.000133043 0.000195609 -0.000008624 -0.000063197 0.000139740 0.000000028 0.000005992 -0.000013190 0.000002970 0.000134076 -0.000117159 -0.000009497 0.000072083 -0.000084814 0.000005095 0.000054993 -0.000001169 -0.000094701 -0.000006343 -0.000064083 0.000061440 -0.000345744 -0.000007800 0.000037169 0.000150103 0.000000480 -0.000010407 0.000039840 0.000128427 0.000005282 -0.000064244 -0.000057355 -0.000002407 -0.000050092 -0.000053253 -0.000000481 0.000025652 0.000020971 -0.000053942 0.000020029 -0.000046118 0.000035961 0.000003381 0.000035880 0.000000516 -0.000048356 -0.000006813 -0.000002180 -0.000037998 0.000007324 0.000037773 -0.000045124 0.000012606 -0.000025850 0.000068996 -0.000030901 -0.000000636 -0.000074774 0.000032311 0.000000406 0.000007523 0.000053282 0.000003395 -0.000006987 0.000010679 0.000009339 -0.000005205 0.000008640 -0.000025093 -0.000009448 -0.000034750 0.000002906 0.000029886 -0.000057275 0.000001006 -0.000009138 0.000002476 0.000002620 -0.000032626 -0.000023620 -0.000007333 -0.000015423 0.000034192 0.000000461 0.000010935 0.000017530 -0.000002567 -0.000012877 -0.000009627 -0.000002295 0.000012738 -0.000009532 -0.000033510 0.000013909 -0.000005858 0.000034135 -0.000008591 -0.000000870 0.000002089 -0.000004688 0.000014920 0.000000908 -0.000017733 0.000014595 0.000005780 0.000035257 -0.000018033 -0.000023972 -0.000028111 -0.000013175 -0.000019732 -0.000023287 0.000026094 0.000000256 0.000032989 -0.000007715 0.000025620 -0.000022243 -0.000016507 0.000013927 -0.000010111 -0.000018715 0.000002600 0.000000285 -0.000012328 0.000002608 0.000020086 0.000009198 -0.000002714 0.000002198 -0.000020541 0.000041211 0.000001024 -0.000024271 -0.000038104 362.27569999999974 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000208640 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.27569999999974 0 1 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1923.inp" -scrdir="/scratch/" chk=000208640-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 000208640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000057 0.049239 0.014008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.903787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2641.7925086844 328 772 328 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.882703 0.000000 2.316303 4.623197 0.000000 4.574240 2.346030 2.284441 0.000000 4.338355 4.211430 2.455449 2.429508 0.000000 2.848580 4.311170 1.438442 2.288916 3.598655 0.000000 4.224449 2.955658 2.313655 1.421594 3.588355 1.423140 0.000000 3.665882 3.640439 1.427472 1.417138 1.311469 2.322368 2.323135 0.000000 1.261328 6.026609 1.431584 3.680585 3.092233 2.539225 3.692925 2.562035 0.000000 2.424969 6.674519 2.531898 4.409226 2.894562 3.888098 4.821169 3.034991 1.504040 0.000000 5.968802 1.265243 3.656258 1.431781 2.948599 3.688609 2.565371 2.492760 4.995024 5.497624 0.000000 6.422474 2.448123 4.165887 2.419599 2.494972 4.645940 3.798375 2.758792 5.278599 5.370575 1.474172 0.000000 2.886048 5.403762 2.591714 3.626944 4.949856 1.406580 2.460718 3.706383 3.178319 4.673605 4.968342 6.024114 0.000000 5.302356 3.027774 3.657191 2.567892 4.924141 2.476276 1.404774 3.700399 4.968411 6.186402 3.219428 4.652183 2.893395 0.000000 5.719712 3.721485 3.684109 2.762810 1.406432 4.581654 4.157956 2.307475 4.485642 4.246623 2.531300 1.438722 5.984511 5.306521 0.000000 3.284969 7.222285 3.414031 5.067776 3.350029 4.732377 5.579879 3.716854 2.524397 1.420862 6.029100 5.744632 5.516997 6.934491 4.541479 0.000000 3.291520 7.203067 3.404437 5.051476 3.343967 4.719478 5.563114 3.705108 2.523905 1.420894 6.011957 5.730780 5.505774 6.915972 4.533063 2.476418 0.000000 4.283476 5.419835 3.807578 4.181144 5.973778 2.409615 2.783351 4.670364 4.573969 6.056604 5.313503 6.581016 1.416604 2.466509 6.820010 6.871676 6.857534 0.000000 5.297466 4.426975 4.217701 3.781835 5.967082 2.804226 2.402724 4.671985 5.300432 6.690867 4.610667 6.015218 2.474321 1.415211 6.543150 7.477084 7.459719 1.416392 0.000000 4.542812 8.185562 4.692067 6.157040 4.086484 6.067853 6.834031 4.777149 3.811038 2.435063 6.947538 6.400431 6.895828 8.214476 5.051715 1.413285 2.831493 8.257943 8.831877 0.000000 4.547343 8.169416 4.685439 6.144292 4.082142 6.058164 6.820899 4.768590 3.810769 2.435173 6.933447 6.388824 6.887077 8.199420 5.044908 2.831622 1.413310 8.246481 8.817637 2.431055 0.000000 5.081040 8.639765 5.236783 6.651711 4.429703 6.655012 7.398774 5.247191 4.338050 2.836542 7.378091 6.717694 7.509866 8.800520 5.304389 2.472098 2.472024 8.887721 9.452779 1.416102 1.416074 0.000000 7.838151 2.932163 5.586054 3.737113 3.777815 6.010077 5.037945 4.177435 6.680745 6.671581 2.499037 1.420248 7.364057 5.680815 2.475097 6.951440 6.937492 7.806409 7.087886 7.451133 7.438999 7.699350 0.000000 6.685750 4.911454 4.879279 4.185407 2.429011 5.919511 5.576837 3.602115 5.424617 4.819293 3.823261 2.467178 7.308494 6.724718 1.422601 4.892275 4.889306 8.209767 7.965285 5.004937 5.002772 5.074395 2.840104 0.000000 3.494218 7.120960 3.567151 5.068016 3.843599 4.618673 5.423849 3.941720 2.941383 2.558308 6.037854 5.929255 5.291887 6.659853 4.941983 1.518552 3.869574 6.538427 7.127227 2.546831 4.349986 3.859992 7.129064 5.448731 0.000000 3.507362 7.080721 3.548460 5.034447 3.832723 4.591656 5.388404 3.918971 2.940882 2.558585 6.002517 5.901488 5.268068 6.620204 4.925956 3.869756 1.518618 6.508046 7.089847 4.349915 2.546665 3.859831 7.100877 5.443094 5.115536 0.000000 8.547800 4.333618 6.417607 4.866505 4.250242 7.062805 6.241791 4.992298 7.324501 7.032353 3.788988 2.447774 8.454029 7.006085 2.844341 7.169470 7.159205 9.025142 8.399402 7.406295 7.397221 7.530907 1.403219 2.457282 7.472730 7.452245 0.000000 8.036966 5.150092 6.116585 5.041003 3.717928 7.019304 6.462587 4.756711 6.778998 6.222574 4.302665 2.828560 8.424915 7.450623 2.449544 6.254161 6.249033 9.198153 8.780304 6.286779 6.282466 6.312999 2.448083 1.403711 6.721802 6.711782 1.424587 0.000000 6.558792 9.887054 6.735278 8.023005 5.697002 8.160807 8.853975 6.642829 5.855637 4.355163 8.622272 7.798958 9.028646 10.258540 6.360616 3.862036 3.862147 10.406100 10.952888 2.553084 2.553277 1.518887 8.617658 5.835040 5.097680 5.097717 8.228696 6.892412 0.000000 2.276659 6.406597 2.916470 4.463300 5.371804 2.175631 3.451218 4.246836 2.983202 4.463269 5.862057 6.787323 1.089445 3.982817 6.553355 5.295605 5.288843 2.197960 3.468809 6.654258 6.648930 7.258803 8.169991 7.792593 5.109863 5.095796 9.172104 9.001017 8.762358 0.000000 6.309057 2.416198 4.482187 2.885738 5.314038 3.460916 2.171531 4.223226 5.862147 6.968960 3.024193 4.496629 3.984191 1.091046 5.415618 7.668446 7.648509 3.468839 2.205094 8.887003 8.870467 9.451835 5.296901 6.790534 7.390522 7.347928 6.680772 7.322884 10.865216 5.073545 0.000000 4.787293 6.456165 4.734281 5.274488 6.998498 3.402735 3.878263 5.707019 5.305515 6.809038 6.401461 7.676004 2.167935 3.450792 7.893247 7.612984 7.600011 1.094992 2.175429 9.004970 8.994227 9.643113 8.896852 9.273309 7.237991 7.210154 10.120032 10.283448 11.159782 2.522160 4.369168 0.000000 6.327653 4.943402 5.311069 4.712247 6.987286 3.898917 3.399434 5.708339 6.386359 7.784797 5.354486 6.807376 3.457646 2.170805 7.467438 8.558988 8.540705 2.176995 1.094839 9.917725 9.902428 10.546924 7.763259 8.888183 8.158457 8.119083 9.119745 9.616657 12.045878 4.365519 2.539051 2.497233 0.000000 5.359755 8.783076 5.508641 6.855417 4.810052 6.836438 7.555699 5.535085 4.688076 3.427502 7.566558 6.957547 7.649119 8.908557 5.634396 2.167393 3.928753 8.981365 9.535764 1.097263 3.427112 2.175633 7.916982 5.458979 2.737051 5.447158 7.781425 6.634448 2.755281 7.407876 9.549051 9.715665 10.605230 0.000000 5.366522 8.756093 5.498455 6.834859 4.803366 6.820973 7.534375 5.521787 4.687592 3.427572 7.543345 6.938381 7.634926 8.883649 5.623408 3.928865 2.167389 8.962438 9.512100 3.427150 1.097247 2.175673 7.896496 5.455363 5.447214 2.736684 7.765926 6.627084 2.755734 7.399233 9.521451 9.697781 10.579569 4.336084 0.000000 8.473259 2.600282 6.169566 4.084269 4.653741 6.363209 5.213105 4.823523 7.380861 7.534066 2.678291 2.163498 7.642670 5.589670 3.455271 7.861186 7.844835 7.891772 7.001786 8.449586 8.435276 8.738688 1.094998 3.934793 7.938299 7.904771 2.186971 3.453299 9.694546 8.538228 5.010065 8.959944 7.542900 8.916526 8.892215 0.000000 6.494649 5.852629 4.998024 4.793520 2.615170 6.212342 6.108787 3.917913 5.250597 4.368987 4.690492 3.447699 7.549006 7.361251 2.162370 4.315980 4.319929 8.587234 8.510539 4.177776 4.182473 4.123391 3.933991 1.094163 5.060435 5.067232 3.461104 2.189706 4.772971 7.890360 7.555064 9.613414 9.491133 4.614989 4.622516 5.028455 0.000000 2.930577 7.411521 3.534083 5.282671 4.467723 4.352357 5.345274 4.262899 2.777268 2.841588 6.411803 6.534283 4.744413 6.483363 5.668777 2.184198 4.206094 5.979818 6.734487 3.335284 4.879281 4.557582 7.809885 6.342152 1.105459 5.283369 8.293314 7.634985 5.841811 4.408711 7.317754 6.555718 7.738412 3.587322 5.957385 8.542817 6.018174 0.000000 4.498535 7.944228 4.655811 6.015176 4.671680 5.682273 6.428845 4.920354 4.022117 3.469426 6.871078 6.640945 6.323246 7.632305 5.620334 2.174834 4.649288 7.532221 8.107019 2.647236 4.856416 4.061110 7.732610 5.927368 1.102811 6.008198 7.943690 7.118843 5.047985 6.111983 8.319087 8.197891 9.112524 2.375329 5.933705 8.565373 5.451197 1.785319 0.000000 3.801616 6.183833 3.210081 4.283269 3.277867 4.167728 4.732321 3.316850 3.059461 2.932247 5.144044 5.069240 5.007054 5.933414 4.231780 2.176300 4.255161 6.138797 6.533577 3.221411 4.848146 4.459873 6.240243 4.858723 1.107542 5.370888 6.665209 6.056339 5.711233 5.051814 6.568185 6.932501 7.540964 3.416562 5.923327 6.994446 4.667323 1.784250 1.782120 0.000000 2.943412 7.365988 3.509221 5.243761 4.453834 4.317023 5.302216 4.235967 2.772684 2.840095 6.372012 6.503508 4.711754 6.435385 5.650230 4.205264 2.184493 5.940233 6.687955 4.879761 3.337035 4.559136 7.778800 6.333991 5.281361 1.105456 8.270407 7.622697 5.844352 4.387431 7.267402 6.519160 7.689942 5.957956 3.589843 8.505829 6.021727 5.215751 6.224920 5.596519 0.000000 4.509816 7.900017 4.637609 5.980415 4.663266 5.653591 6.390820 4.898718 4.020874 3.469314 6.833591 6.612528 6.296048 7.587921 5.606075 4.649131 2.174848 7.496731 8.063938 4.856232 2.647277 4.061049 7.703117 5.925421 6.007789 1.102820 7.923495 7.111626 5.048308 6.094601 8.271022 8.164141 9.066271 5.933512 2.375477 8.529043 5.464233 6.225025 6.818406 6.324479 1.785249 0.000000 3.820292 6.137425 3.193720 4.245043 3.265578 4.142305 4.694611 3.291852 3.064335 2.935186 5.102515 5.035493 4.987209 5.891667 4.211824 4.257188 2.176412 6.111207 6.496510 4.847931 3.219101 4.457957 6.205884 4.850110 5.373904 1.107566 6.639354 6.042239 5.708424 5.043634 6.522139 6.908534 7.501875 5.923075 3.412561 6.954370 4.672524 5.603644 6.326396 5.402362 1.784278 1.781993 0.000000 9.639764 5.007695 7.493836 5.850530 5.344852 8.085829 7.189819 6.066702 8.418636 8.113804 4.667746 3.441305 9.465161 7.846323 3.939112 8.216866 8.206287 9.966424 9.255741 8.389325 8.379841 8.481442 2.170296 3.444842 8.498332 8.477044 1.094817 2.187412 9.076721 10.215723 7.413446 11.058756 9.908947 8.709858 8.693476 2.528298 4.364859 9.337272 8.916405 7.676875 9.313501 8.895036 7.650098 0.000000 8.833052 6.225536 7.038114 6.107777 4.593802 8.021194 7.528413 5.725253 7.572119 6.850365 5.398122 3.924051 9.421825 8.540553 3.441003 6.772558 6.770539 10.244223 9.862083 6.584640 6.583297 6.496742 3.436972 2.166517 7.310734 7.306667 2.185100 1.095511 6.837510 9.946253 8.417682 11.324200 10.708085 6.834482 6.832122 4.358492 2.526011 8.289872 7.590200 6.730285 8.283554 7.590435 6.722514 2.513245 0.000000 6.825080 10.794204 7.340629 8.828605 6.583649 8.732226 9.549564 7.423133 6.302975 4.849065 9.529966 8.788495 9.471586 10.946714 7.355256 4.351273 4.351652 10.875505 11.536376 3.081101 3.081415 2.176923 9.663790 6.907547 5.533389 5.533899 9.317776 7.992019 1.107580 9.086431 11.621287 11.552286 12.630936 3.188032 3.188727 10.732144 5.857799 6.137493 5.414616 6.297361 6.141333 5.414386 6.295342 10.177804 7.944654 0.000000 7.128661 10.017437 7.141128 8.267885 5.909532 8.566411 9.173125 6.929664 6.361789 4.877657 8.764447 7.853653 9.493288 10.570019 6.431455 4.623231 4.116689 10.846239 11.326329 3.427945 2.721317 2.181793 8.573332 5.776669 5.950309 5.124372 8.086935 6.726089 1.104301 9.283010 11.122626 11.632277 12.411585 3.751012 2.514083 9.655548 4.708852 6.713157 5.998747 6.462537 5.980735 4.878806 5.662590 8.878488 6.578187 1.780267 0.000000 7.126119 10.026687 7.143875 8.274404 5.911324 8.570985 9.179840 6.933553 6.361478 4.877217 8.772217 7.860207 9.497492 10.578134 6.435003 4.116181 4.622938 10.852173 11.334000 2.720735 3.427926 2.181607 8.580723 5.777741 5.124028 5.949955 8.092747 6.728794 1.104311 9.285366 11.131855 11.637913 12.420075 2.513196 3.751351 9.664378 4.705511 5.977745 4.877461 5.666124 6.714744 5.999185 6.459449 8.884808 6.578990 1.780232 1.788014 0.000000 C24H19N3O2 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 0 362.27569999999974 AuxInfo=1/0/N:29,25,26,27,28,19,18,23,24,14,13,20,21,22,16,17,12,15,7,6,10,11,9,8,5,4,3,2,1/E:(2,3)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:48O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s1s3;s9;s2s4;s11;s6;s7;s5s12;s10;s10;s13;s14s18;s16;s17;s20s21;s12;s15;s16;s17;s23;s24s27;s22;s13;s14;s18;s19;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2113365 0.1570095 0.1005587 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= 22578 NPrTT= 117069 LenC2= 19269 LenP2D= 59512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.01D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 315 316 317 317 318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1238.48130050029 -1237.68753800963 0.793762490659 -1238.67912235425 -0.991584344621 -1239.07356627717 -0.394443922913 -1239.07144863226 0.002117644904 -1239.10026037854 -0.028811746276 -1239.10109395186 -0.000833573318 -1239.10126167432 -0.000167722459 -1239.10130086608 -0.000039191769 -1239.10130493413 -0.000004068045 -1239.10150121201 -0.000196277885 -1239.10152192456 -0.000020712545 -1239.10151629655 0.000005628013 -1239.10152250972 -0.000006213175 -1239.10152275988 -0.000000250154 -1239.10152276531 -0.000000005440 -1239.10152276559 -0.000000000275 -1239.10152276562 -0.000000000030 -1239.10152276566 -0.000000000043 -1239.10152277 19 1.233059972902e+03 -8.166641306050e+03 3.052687301698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.01D+03 2.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.60D+02 5.01D+00. 144 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.07D+00 9.50D-02. 144 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 6.62D-04 2.45D-03. 115 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.10D-07 3.08D-05. 24 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.20D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.75D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 718 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.242 -46.984 365.022 0.481 0.188 173.290 716.893 -83.077 743.064 1.684 0.881 313.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13076.700S Thu Nov 9 23:12:17 2017 -18.76996 -18.75534 -14.09056 -14.08950 -14.01586 -10.03848 -10.03435 -10.02697 -9.97259 -9.97227 -9.96473 -9.93504 -9.92563 -9.92366 -9.92270 -9.92257 -9.92124 -9.92099 -9.92094 -9.91883 -9.91878 -9.91846 -9.91512 -9.91483 -9.89757 -9.89755 -9.89315 -9.89229 -9.89207 -1.00153 -0.97860 -0.95149 -0.88546 -0.86645 -0.79490 -0.78725 -0.78473 -0.72364 -0.71803 -0.71114 -0.70330 -0.69440 -0.68990 -0.65653 -0.63617 -0.63363 -0.61455 -0.61143 -0.59289 -0.56474 -0.55267 -0.54826 -0.53031 -0.52279 -0.51305 -0.51081 -0.48792 -0.46957 -0.46218 -0.45593 -0.43800 -0.43571 -0.42179 -0.41567 -0.41130 -0.40414 -0.39824 -0.39340 -0.39304 -0.38587 -0.37959 -0.37428 -0.36980 -0.36914 -0.36704 -0.36408 -0.36045 -0.35572 -0.35177 -0.34239 -0.34183 -0.33681 -0.33328 -0.32925 -0.32731 -0.32282 -0.30552 -0.29821 -0.29633 -0.29090 -0.28829 -0.24836 -0.24398 -0.24156 -0.23322 -0.23214 -0.22708 -0.21285 -0.20501 -0.20120 -0.09564 -0.08772 -0.06452 -0.04264 -0.03987 -0.03337 -0.03014 -0.01208 0.02330 0.06298 0.07668 0.08394 0.09029 0.09384 0.09491 0.09841 0.09924 0.11088 0.11379 0.11498 0.12151 0.12534 0.13051 0.13261 0.13603 0.13774 0.14444 0.14711 0.15066 0.15485 0.15921 0.15988 0.16289 0.16584 0.16706 0.16960 0.17565 0.17694 0.18205 0.18712 0.19405 0.20372 0.21016 0.21072 0.21679 0.23362 0.23449 0.23560 0.24599 0.24611 0.25206 0.25503 0.25805 0.26023 0.26707 0.26727 0.27324 0.27753 0.28098 0.28232 0.28343 0.28461 0.29509 0.30230 0.30959 0.31603 0.31637 0.32284 0.32316 0.32788 0.33105 0.33563 0.33948 0.34248 0.34832 0.35383 0.35694 0.36062 0.36224 0.36932 0.36993 0.37355 0.37718 0.37947 0.38019 0.38714 0.39248 0.39649 0.40397 0.40656 0.41109 0.41310 0.41626 0.41869 0.42115 0.43303 0.43703 0.44350 0.44417 0.44693 0.45127 0.45412 0.46453 0.47201 0.47925 0.48658 0.49637 0.49687 0.50040 0.51121 0.51720 0.52007 0.52033 0.54154 0.55618 0.56946 0.57372 0.58059 0.59323 0.60543 0.60674 0.60750 0.61353 0.61460 0.62620 0.63401 0.65124 0.65186 0.65922 0.66092 0.68633 0.68922 0.69444 0.70310 0.72585 0.73983 0.75377 0.77061 0.77611 0.78762 0.79572 0.80554 0.82778 0.83060 0.85037 0.86137 0.86358 0.87584 0.89446 0.91046 0.91696 0.92833 0.93510 0.94545 0.95024 0.95626 0.97068 0.98495 0.99413 1.00047 1.00761 1.01719 1.02638 1.03216 1.05617 1.06562 1.06701 1.08018 1.08793 1.10146 1.11281 1.12134 1.12338 1.12775 1.14182 1.15173 1.16412 1.17459 1.18245 1.19586 1.20593 1.22843 1.24782 1.26051 1.27657 1.28193 1.28249 1.30459 1.31957 1.33734 1.34897 1.42392 1.45252 1.46284 1.47759 1.56621 1.57399 1.70333 1.74861 22.25852 22.33967 22.36178 22.43499 22.49303 22.52566 22.54290 22.56391 22.57344 22.58381 22.60218 22.60838 22.63931 22.64143 22.65630 22.65938 22.66621 22.67239 22.68551 22.71249 22.71451 22.76108 22.76582 22.82708 31.47118 31.54025 31.57934 41.54717 41.55836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H H H H H H H H H H H H H H H H H H -0.212033 -0.246006 -0.270716 -0.331471 0.032263 0.271578 0.259129 0.116444 0.009837 0.149861 0.108102 0.117795 -0.332191 -0.343056 0.093985 0.364282 0.364393 -0.225673 -0.218809 -0.623930 -0.623459 0.486959 -0.317069 -0.356808 -0.846241 -0.846481 -0.248142 -0.207055 -0.819025 0.306815 0.305155 0.234031 0.234562 0.238184 0.238178 0.270606 0.268385 0.247994 0.233078 0.239929 0.247311 0.233357 0.240246 0.235751 0.234637 0.237517 0.223909 0.223889 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 O 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 -0.212033 -0.246006 -0.270716 -0.331471 0.032263 0.271578 0.259129 0.116444 0.009837 0.149861 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1076 21.4508 36.9374 43.2212 52.3791 64.6587 84.0206 93.5960 104.5672 115.8614 132.8128 152.3133 155.2234 170.1896 176.3284 185.8178 227.9475 264.7604 266.5788 270.6219 291.1096 311.5561 324.4520 327.6771 354.4264 365.0123 425.9769 439.3294 446.7261 455.5378 470.8385 512.9585 516.0082 520.0351 534.8186 543.8220 557.8938 563.2986 575.0913 575.7635 610.2205 630.7742 667.5692 676.4788 694.3592 698.8712 726.4550 751.4012 762.1985 775.3267 781.6721 794.8624 795.8499 829.0616 863.4178 866.4628 892.8343 896.1101 898.6653 900.4232 936.5754 951.3883 969.4963 981.8117 997.4413 1003.5216 1005.2929 1016.8104 1017.3557 1018.4214 1028.8341 1042.7766 1043.5795 1045.8883 1051.0957 1054.2154 1097.9404 1111.5156 1136.7017 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