Gaussian 09 GINC-KIMIK2032 CBGUSER 000201703 EM64L-G09RevD.01 8-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 294.2414999999998 0 1 AuxInfo=1/0/N:15,11,24,22,23,17,7,20,21,13,19,14,6,4,8,10,12,5,18,9,16,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:53ONCCCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s3;s2;s6;s9;s9;s10;s11;s1s12;s13;s14;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s19;s20;s21;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-429.inp" -scrdir="/scratch/" chk=000201703.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201703 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 16 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 16 50 5 8 10 4 5 6 9 7 25 26 27 28 11 29 30 8 31 32 33 34 12 13 14 35 36 15 37 38 16 39 17 40 18 41 42 43 44 45 19 19 46 20 21 47 22 48 23 49 24 51 24 52 53 1.3763 0.9873 1.4998 1.4987 1.5007 1.5536 1.5563 1.5501 1.5328 1.5307 1.1073 1.1067 1.1114 1.1137 1.5344 1.1112 1.1055 1.5354 1.1091 1.1056 1.1118 1.1113 1.4016 1.4072 1.5416 1.1106 1.1125 1.5274 1.1083 1.1084 1.4016 1.0883 1.3973 1.0867 1.5029 1.1083 1.1113 1.0958 1.0961 1.0954 1.4016 1.3965 1.0906 1.4036 1.4037 1.0827 1.3974 1.0876 1.3971 1.0883 1.3984 1.0886 1.3986 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 16 5 5 8 4 4 4 5 5 6 3 3 3 7 7 25 2 2 2 3 3 27 3 3 3 11 11 29 4 4 4 8 8 31 2 2 2 7 7 33 3 3 12 2 2 2 14 14 35 6 6 6 15 15 37 9 9 16 9 9 17 10 10 10 18 18 41 11 11 11 43 43 44 1 1 12 13 13 19 14 14 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 50 8 10 10 5 6 9 6 9 9 7 25 26 25 26 26 3 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 12 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 39 17 40 40 18 41 42 41 42 42 43 44 45 44 45 45 12 19 19 19 46 46 20 21 21 17 47 47 22 48 48 23 49 49 24 51 51 24 52 52 23 53 53 112.0987 110.816 110.2724 111.082 108.2439 110.3483 108.0948 110.2753 111.2423 108.6143 112.0871 109.0952 110.2518 109.9114 109.506 105.7953 111.1267 112.2978 107.368 109.3594 108.849 107.7083 113.6867 108.2206 109.6753 109.2693 109.5848 106.1183 111.2835 109.8425 110.1212 109.4172 109.7527 106.2969 109.0318 107.9784 112.9559 109.7249 110.1438 106.9353 118.6046 122.597 118.7888 108.7972 113.4295 109.0962 110.1052 108.8161 106.4898 111.4549 110.0993 109.7429 109.6733 109.6895 106.0354 119.1619 121.8059 119.0305 120.9197 120.7099 118.3686 110.4427 110.3402 109.1935 110.9084 111.1118 104.6968 111.5839 111.5224 111.1437 107.4264 107.4506 107.4958 115.0205 122.2884 122.6911 121.1048 119.5534 119.3417 120.2946 120.2225 119.4817 117.329 121.5945 121.0763 120.1412 120.0038 119.8549 120.1498 119.9202 119.93 120.2399 119.8337 119.9264 120.2356 119.8351 119.9293 119.7515 120.1292 120.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 50 50 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 13 13 3 3 12 12 2 2 2 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 9 9 39 39 9 9 40 40 10 10 41 41 42 42 1 1 12 12 13 13 46 46 14 14 21 21 14 14 20 20 18 18 48 48 18 18 49 49 20 20 51 51 21 21 52 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 19 3 27 28 3 27 28 7 33 34 7 33 34 14 35 36 14 35 36 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 8 31 32 8 31 32 8 31 32 15 37 38 15 37 38 15 37 38 2 33 34 2 33 34 2 33 34 16 39 16 39 17 40 17 40 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 1 19 1 19 19 46 19 46 20 21 20 21 20 21 17 47 17 47 16 47 16 47 22 48 22 48 23 49 23 49 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 179.6053 -0.422 62.083 -60.775 -178.986 -174.5048 62.6373 -55.5738 -61.1003 179.7376 61.7012 175.9548 56.7927 -61.2437 157.6622 -79.4332 39.0823 -79.0804 43.8243 162.3397 52.9922 -68.9742 175.2559 -67.7655 170.2681 54.4981 173.5925 51.6261 -64.1439 -56.3126 68.222 -174.351 64.4905 -170.9749 -53.5479 -174.933 -50.3984 67.0286 -171.3585 67.054 -48.2931 69.106 -52.4814 -167.8286 -53.0341 -174.6216 70.0312 50.8212 -130.3145 169.5311 -11.6045 -68.9188 109.9455 -54.8965 66.4271 -176.834 66.6025 -172.074 -55.3351 -177.5838 -56.2603 60.4787 -176.3645 61.6981 -54.6515 -55.3624 -177.2999 66.3505 60.5206 -61.4168 -177.7664 57.3765 175.4456 -67.0944 -64.1951 53.8741 171.334 179.5275 -62.4033 55.0566 179.631 0.1065 0.7227 -178.8018 -179.5887 -0.0877 -0.7264 178.7746 -174.163 62.8555 -51.6983 60.9561 -62.0254 -176.5793 -55.4071 -178.3886 67.0576 -59.9704 60.1762 -179.8892 62.213 -177.6404 -57.7057 178.2857 -61.5678 58.3669 179.7405 -0.2321 -0.7217 179.3058 0.2196 -179.8598 -179.2927 0.6278 -89.5361 90.0681 33.1138 -147.282 149.1304 -31.2654 179.7569 -0.0708 -0.2726 179.8998 0.2776 -179.8937 -179.6431 0.1855 179.7911 -0.2683 0.184 -179.8754 -179.7956 0.2706 -0.1882 179.878 -0.0789 179.8861 179.9803 -0.0547 0.0875 -179.8716 -179.9788 0.0622 -0.0232 179.9276 -179.9882 -0.0374 0.019 -179.9319 179.978 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17089 LenP2D= 52560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.04D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00192 0.00274 0.00333 0.00388 0.00445 0.00490 0.00520 0.00639 0.00867 0.01398 0.01511 0.01547 0.01979 0.02010 0.02045 0.02058 0.02065 0.02072 0.02080 0.02082 0.02086 0.02104 0.02106 0.02113 0.02115 0.02117 0.02118 0.02123 0.02130 0.02325 0.02974 0.03306 0.03616 0.04045 0.04204 0.04337 0.04377 0.04697 0.04825 0.04850 0.04945 0.05178 0.05322 0.05412 0.05483 0.05551 0.05658 0.05799 0.06039 0.07060 0.07243 0.08057 0.08191 0.08327 0.08775 0.08841 0.09003 0.09136 0.09282 0.09326 0.09579 0.12106 0.12270 0.12567 0.12679 0.12835 0.13597 0.14697 0.15627 0.15976 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16029 0.16115 0.16663 0.18435 0.20244 0.21612 0.21989 0.22000 0.22005 0.22303 0.22547 0.23428 0.23611 0.23923 0.24141 0.24917 0.25039 0.25631 0.26255 0.27914 0.28098 0.28403 0.28494 0.28949 0.29022 0.29428 0.30335 0.30895 0.31962 0.32157 0.32291 0.32332 0.32424 0.32458 0.32494 0.32517 0.32544 0.32718 0.32733 0.32780 0.32864 0.32918 0.33011 0.33070 0.33134 0.33621 0.34061 0.34131 0.34327 0.34452 0.34765 0.34967 0.34991 0.35029 0.35092 0.35154 0.35268 0.35546 0.36346 0.41405 0.41612 0.41630 0.42079 0.45052 0.45190 0.45529 0.45692 0.45881 0.45956 0.46209 0.47858 0.50098 0.50350 RFO step: Lambda=-5.79629943D-08. 1 2 3 0.00178915 0.00000191 0.00000000 0.00000112 0.00000002 0.00000002 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 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.66388 1.86934 2.80330 2.80369 2.79963 2.96405 2.94330 2.96179 2.92043 2.91949 2.09669 2.09041 2.12090 2.08850 2.92110 2.08884 2.09686 2.91134 2.08890 2.09254 2.08700 2.12393 2.67967 2.68681 2.93651 2.11793 2.09118 2.91864 2.09217 2.09419 2.66397 2.06839 2.66982 2.06547 2.87426 2.09055 2.08899 2.09122 2.09140 2.08965 2.67482 2.66589 2.07094 2.68213 2.68209 2.07466 2.67081 2.07412 2.67066 2.07397 2.67270 2.07149 2.67285 2.07142 2.07094 1.93203 1.93224 1.96224 1.97534 1.86467 1.91877 1.89714 1.92395 1.94478 1.91377 1.96737 1.88697 1.92080 1.90685 1.91717 1.86137 1.95298 1.93319 1.88390 1.89583 1.92317 1.87323 2.02187 1.88605 1.89228 1.89088 1.89613 1.87128 1.93927 1.92686 1.91368 1.90306 1.90816 1.87147 1.93054 1.90632 1.92908 1.91722 1.90742 1.87237 2.07479 2.14958 2.05878 1.96992 1.95545 1.88504 1.90233 1.88511 1.86147 1.95100 1.91916 1.91546 1.91198 1.90136 1.86270 2.11144 2.11853 2.05320 2.10851 2.10476 2.06992 1.94577 1.91356 1.87692 1.91580 1.93728 1.87272 1.93627 1.93811 1.94554 1.87826 1.88072 1.88220 2.03381 2.13905 2.11032 2.11111 2.08888 2.08320 2.11016 2.10729 2.06508 2.06621 2.10980 2.10717 2.11117 2.08256 2.08942 2.11141 2.08143 2.09032 2.09661 2.09297 2.09361 2.09641 2.09271 2.09406 2.08569 2.09868 2.09880 3.14072 -0.00044 1.11054 -1.00766 -3.05370 -2.94421 1.22078 -0.82526 -1.04880 3.12219 1.06610 3.01313 0.90094 -1.15515 2.79227 -1.33555 0.70951 -1.28550 0.86986 2.91492 0.91710 -1.19254 3.06389 -1.17057 3.00298 0.97622 3.01773 0.90809 -1.11867 -1.01209 1.12753 -3.10823 1.07224 -3.07133 -1.02390 -3.08193 -0.94231 1.10512 -3.09361 1.06523 -0.95755 1.13841 -0.98593 -3.00871 -1.00884 -3.13318 1.12722 1.01794 -2.13306 3.06823 -0.08277 -1.08006 2.05213 -0.91257 1.20116 -3.02389 1.18567 -2.98378 -0.92564 -3.06139 -0.94766 1.11048 3.07896 0.95133 -1.09260 -1.08246 3.07310 1.02917 0.94493 -1.18269 3.05656 0.94972 3.05544 -1.17796 -1.17793 0.92779 2.97758 3.06428 -1.11319 0.93660 3.13425 -0.00065 0.00158 -3.13333 -3.13432 0.00457 -0.00205 3.13683 -3.05360 1.10449 -0.92625 1.04510 -1.08000 -3.11074 -0.97088 -3.09598 1.15647 -1.06464 1.02336 3.12251 1.06712 -3.12807 -1.02892 3.09875 -1.09644 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-0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00010 0.00004 0.00002 -0.00001 0.00000 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00019 -0.00003 0.00014 0.00004 0.00000 0.00005 -0.00007 -0.00007 0.00002 0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00012 0.00014 -0.00002 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00007 0.00012 -0.00006 -0.00002 0.00003 0.00001 -0.00011 -0.00009 0.00014 0.00002 0.00004 -0.00011 -0.00005 -0.00012 -0.00024 -0.00019 -0.00025 0.00009 0.00016 0.00004 0.00007 0.00015 0.00002 0.00019 0.00026 0.00013 -0.00013 -0.00021 -0.00020 -0.00025 -0.00033 -0.00033 -0.00034 -0.00042 -0.00041 0.00036 0.00023 0.00018 0.00039 0.00026 0.00022 0.00042 0.00029 0.00024 -0.00042 -0.00081 -0.00030 -0.00070 -0.00028 -0.00068 0.00001 0.00006 0.00014 0.00004 0.00009 0.00016 0.00007 0.00012 0.00019 -0.00066 -0.00061 -0.00072 -0.00053 -0.00047 -0.00058 -0.00047 -0.00041 -0.00052 -0.00003 0.00008 0.00003 -0.00008 0.00002 -0.00003 -0.00019 -0.00009 -0.00014 -0.00031 -0.00043 0.00007 -0.00005 0.00034 0.00042 -0.00005 0.00003 -0.00092 -0.00082 -0.00094 -0.00096 -0.00086 -0.00098 -0.00088 -0.00079 -0.00091 0.00013 0.00008 0.00012 0.00011 0.00006 0.00009 0.00018 0.00013 0.00016 -0.00007 -0.00005 0.00005 0.00006 0.00002 -0.00002 -0.00006 -0.00010 0.00336 0.00325 0.00323 0.00311 0.00331 0.00320 0.00004 0.00015 0.00002 0.00013 0.00000 -0.00011 0.00004 -0.00007 -0.00015 -0.00029 -0.00004 -0.00018 0.00016 0.00012 0.00005 0.00000 -0.00002 -0.00002 0.00012 0.00011 0.00000 -0.00003 0.00005 0.00002 0.00007 0.00009 0.00007 0.00009 -0.00006 -0.00008 -0.00003 -0.00005 2.66399 1.86938 2.80324 2.80367 2.79958 2.96396 2.94318 2.96191 2.92039 2.91957 2.09670 2.09038 2.12098 2.08849 2.92109 2.08884 2.09683 2.91134 2.08888 2.09253 2.08698 2.12399 2.67966 2.68682 2.93650 2.11798 2.09119 2.91871 2.09218 2.09416 2.66392 2.06840 2.66980 2.06546 2.87421 2.09055 2.08897 2.09120 2.09137 2.08963 2.67478 2.66586 2.07093 2.68216 2.68204 2.07466 2.67074 2.07412 2.67067 2.07397 2.67271 2.07148 2.67282 2.07141 2.07093 1.93188 1.93217 1.96217 1.97535 1.86468 1.91864 1.89731 1.92402 1.94478 1.91366 1.96734 1.88705 1.92078 1.90676 1.91715 1.86145 1.95299 1.93312 1.88392 1.89583 1.92323 1.87320 2.02186 1.88612 1.89218 1.89094 1.89606 1.87133 1.93919 1.92692 1.91359 1.90311 1.90815 1.87154 1.93061 1.90634 1.92905 1.91727 1.90731 1.87236 2.07480 2.14961 2.05874 1.96999 1.95544 1.88504 1.90233 1.88508 1.86142 1.95090 1.91921 1.91548 1.91196 1.90135 1.86277 2.11146 2.11852 2.05319 2.10851 2.10475 2.06992 1.94558 1.91352 1.87705 1.91584 1.93728 1.87276 1.93620 1.93803 1.94556 1.87830 1.88076 1.88225 2.03380 2.13904 2.11034 2.11112 2.08891 2.08316 2.11003 2.10743 2.06506 2.06619 2.10986 2.10713 2.11119 2.08255 2.08941 2.11142 2.08143 2.09031 2.09660 2.09296 2.09361 2.09641 2.09268 2.09408 2.08568 2.09867 2.09882 3.14071 -0.00047 1.11056 -1.00760 -3.05358 -2.94426 1.22076 -0.82523 -1.04879 3.12209 1.06601 3.01327 0.90096 -1.15511 2.79216 -1.33560 0.70939 -1.28574 0.86968 2.91467 0.91719 -1.19237 3.06393 -1.17049 3.00312 0.97625 3.01791 0.90835 -1.11853 -1.01222 1.12732 -3.10843 1.07198 -3.07166 -1.02422 -3.08227 -0.94273 1.10471 -3.09325 1.06546 -0.95736 1.13880 -0.98567 -3.00849 -1.00842 -3.13290 1.12747 1.01752 -2.13387 3.06793 -0.08347 -1.08035 2.05145 -0.91256 1.20122 -3.02375 1.18571 -2.98369 -0.92548 -3.06132 -0.94754 1.11067 3.07830 0.95073 -1.09332 -1.08298 3.07263 1.02858 0.94447 -1.18310 3.05603 0.94970 3.05552 -1.17793 -1.17801 0.92781 2.97755 3.06409 -1.11328 0.93646 3.13395 -0.00108 0.00164 -3.13339 -3.13398 0.00499 -0.00210 3.13686 -3.05452 1.10366 -0.92719 1.04414 -1.08086 -3.11171 -0.97177 -3.09677 1.15556 -1.06450 1.02344 3.12263 1.06723 -3.12801 -1.02883 3.09893 -1.09631 1.00288 -3.14076 0.00044 -0.00549 3.13571 0.00049 3.14010 -3.13853 0.00108 -1.51060 1.59128 0.61306 -2.56824 2.68048 -0.50082 3.13911 -0.00073 -0.00206 3.14129 0.00160 3.14143 -3.13802 0.00182 3.10309 -0.04717 0.00027 3.13319 -3.10354 0.04628 -0.00065 -3.13402 -0.00065 3.13691 -3.13354 0.00402 0.00142 -3.13509 3.13475 -0.00176 0.00140 3.13781 -3.13616 0.00025 -0.00178 -3.13819 3.13473 -0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.009679 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 16 50 5 8 10 4 5 6 9 7 25 26 27 28 11 29 30 8 31 32 33 34 12 13 14 35 36 15 37 38 16 39 17 40 18 41 42 43 44 45 19 19 46 20 21 47 22 48 23 49 24 51 24 52 53 1.4097 0.9892 1.4834 1.4836 1.4815 1.5685 1.5575 1.5673 1.5454 1.5449 1.1095 1.1062 1.1223 1.1052 1.5458 1.1054 1.1096 1.5406 1.1054 1.1073 1.1044 1.1239 1.418 1.4218 1.5539 1.1208 1.1066 1.5445 1.1071 1.1082 1.4097 1.0945 1.4128 1.093 1.521 1.1063 1.1054 1.1066 1.1067 1.1058 1.4155 1.4107 1.0959 1.4193 1.4193 1.0979 1.4133 1.0976 1.4133 1.0975 1.4143 1.0962 1.4144 1.0962 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 16 5 5 8 4 4 4 5 5 6 3 3 3 7 7 25 2 2 2 3 3 27 3 3 3 11 11 29 4 4 4 8 8 31 2 2 2 7 7 33 3 3 12 2 2 2 14 14 35 6 6 6 15 15 37 9 9 16 9 9 17 10 10 10 18 18 41 11 11 11 43 43 44 1 1 12 13 13 19 14 14 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 50 8 10 10 5 6 9 6 9 9 7 25 26 25 26 26 3 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 12 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 39 17 40 40 18 41 42 41 42 42 43 44 45 44 45 45 12 19 19 19 46 46 20 21 21 17 47 47 22 48 48 23 49 49 24 51 51 24 52 52 23 53 53 110.6971 110.7091 112.4279 113.1785 106.8378 109.9377 108.6982 110.234 111.4277 109.6509 112.7217 108.1152 110.054 109.2543 109.8457 106.6488 111.8978 110.7635 107.9396 108.623 110.1896 107.3281 115.8448 108.0628 108.4198 108.3392 108.6402 107.2164 111.1117 110.4009 109.6457 109.0375 109.3296 107.2272 110.6118 109.2242 110.5282 109.8488 109.287 107.279 118.8769 123.1617 117.9593 112.8682 112.039 108.0046 108.9952 108.0089 106.6544 111.7838 109.96 109.748 109.5481 108.9396 106.7249 120.9767 121.3828 117.6394 120.8084 120.5937 118.5977 111.4842 109.6387 107.5394 109.7671 110.9981 107.2987 110.9401 111.0452 111.4714 107.6166 107.7574 107.842 116.5286 122.5587 120.9126 120.9575 119.684 119.3584 120.903 120.7387 118.3206 118.3852 120.8827 120.7321 120.9613 119.3221 119.7149 120.9748 119.257 119.7665 120.1266 119.9182 119.9548 120.1153 119.9032 119.9809 119.5013 120.2453 120.2527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 50 50 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 13 13 3 3 12 12 2 2 2 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 9 9 39 39 9 9 40 40 10 10 41 41 42 42 1 1 12 12 13 13 46 46 14 14 21 21 14 14 20 20 18 18 48 48 18 18 49 49 20 20 51 51 21 21 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 19 3 27 28 3 27 28 7 33 34 7 33 34 14 35 36 14 35 36 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 8 31 32 8 31 32 8 31 32 15 37 38 15 37 38 15 37 38 2 33 34 2 33 34 2 33 34 16 39 16 39 17 40 17 40 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 1 19 1 19 19 46 19 46 20 21 20 21 20 21 17 47 17 47 16 47 16 47 22 48 22 48 23 49 23 49 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 179.9502 -0.0254 63.6291 -57.7348 -174.9643 -168.6906 69.9455 -47.284 -60.0915 178.8885 61.0833 172.6398 51.6199 -66.1854 159.9853 -76.5213 40.6518 -73.6538 49.8395 167.0127 52.5461 -68.3274 175.5481 -67.0686 172.0579 55.9335 172.9031 52.0295 -64.0949 -57.9886 64.6026 -178.0882 61.4347 -175.9741 -58.6649 -176.5816 -53.9904 63.3188 -177.2508 61.0334 -54.8633 65.2262 -56.4896 -172.3863 -57.8023 -179.5181 64.5852 58.3235 -122.2154 175.7968 -4.7421 -61.8829 117.5782 -52.2866 68.8214 -173.256 67.9341 -170.9579 -53.0352 -175.4048 -54.2968 63.6259 176.4116 54.5074 -62.6014 -62.0202 176.0757 58.9669 54.1408 -67.7634 175.1278 54.4151 175.0638 -67.492 -67.4902 53.1585 170.6027 175.5702 -63.7811 53.6631 179.5795 -0.0375 0.0903 -179.5267 -179.5833 0.2616 -0.1175 179.7274 -174.9586 63.2824 -53.0702 59.8797 -61.8794 -178.232 -55.6276 -177.3866 66.2607 -60.9993 58.6339 178.9066 61.1414 -179.2254 -58.9527 177.5455 -62.8213 57.4514 -179.9479 0.0281 -0.317 179.659 0.0271 179.9158 -179.8208 0.0679 -86.7436 90.9878 34.9411 -147.3275 153.3906 -28.878 179.8553 -0.05 -0.1192 179.9755 0.0917 179.9972 -179.7974 0.1081 177.8027 -2.6863 0.0177 179.5286 -177.829 2.6448 -0.0402 -179.5664 -0.0364 179.733 -179.5455 0.2239 0.0814 -179.6257 179.6052 -0.1018 0.0764 179.7782 -179.6929 0.0089 -0.0986 -179.8004 179.6082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.7484 1.6255 -0.1455 1.7955 -133.0373 -145.1190 -139.8496 5.0371 -5.2076 -2.8416 6.2980 -5.7837 -0.5143 5.0371 -5.2076 -2.8416 129.3392 24.0417 8.3471 22.0403 116.3350 -45.8812 -33.9868 8.2260 -1.9594 -21.6764 -11825.8859 -1575.6000 -1708.0763 226.4519 -227.3938 44.1638 -35.0747 29.8235 1.5397 -2455.5151 -2462.2678 -546.4335 -47.8823 -54.4380 1.4118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:15,11,24,22,23,17,7,20,21,13,19,14,6,4,8,10,12,5,18,9,16,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:53ONCCCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s3;s2;s6;s9;s9;s10;s11;s1s12;s13;s14;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s19;s20;s21;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4730508 0.0890304 0.0883006 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= 279 279 279 279 279 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17026 LenP2D= 52285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 279 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.881461824415 -984.036252968528 -0.154791144113 -984.332028475896 -0.295775507368 -984.334307561677 -0.002279085781 -984.349306667542 -0.014999105866 -984.350034006623 -0.000727339081 -984.350065584866 -0.000031578243 -984.350073385839 -0.000007800973 -984.350108315050 -0.000034929211 -984.350117953863 -0.000009638813 -984.350117414183 0.000000539680 -984.350118149167 -0.000000734984 -984.350118159109 -0.000000009942 -984.350118159290 -0.000000000181 -984.350118159359 -0.000000000069 -984.350118159355 0.000000000004 -984.350118159 16 9.798668574324e+02 -6.271440759073e+03 2.315473454022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94456369e-01 6.39531018e-01 -5.72608565e-02 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 8 7 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 1 1 1 1 1 1 1 1 1 1 0.024356692 -0.008464986 0.007092438 0.000593256 0.020413370 0.001631074 0.001717176 0.005212081 0.002564910 0.002017275 -0.000060064 0.003838941 -0.001520188 -0.010988241 -0.002960958 -0.007145744 -0.004305765 0.001054706 -0.002243623 -0.006233402 0.005227185 -0.003871518 -0.013030029 -0.006454502 -0.009041127 -0.003656672 0.003621595 0.008476572 -0.014340919 -0.004292161 0.001800839 0.001772202 -0.001537945 -0.000020620 0.003364899 -0.002805549 -0.006645370 0.003069783 -0.002253753 0.000554244 -0.007253109 0.000830711 -0.000988523 -0.000627114 -0.004145856 -0.002344204 -0.003170098 0.001657410 -0.001337477 0.009655686 -0.006853617 0.004833120 -0.008647579 0.005906939 -0.002930023 -0.000886708 0.000534603 0.000108328 0.001608981 0.002839032 0.002192215 -0.001024050 -0.003004325 -0.006393344 0.006030308 0.006903473 -0.002178982 -0.000402165 -0.010900251 -0.008421159 0.003900787 -0.003372704 -0.000952166 0.001799615 0.000271297 -0.000914860 -0.000299584 -0.000500024 -0.000666579 0.003492773 0.003080170 -0.001413498 0.001117072 0.005724331 0.001541856 0.001887196 -0.002235523 0.003277082 0.000072357 0.000192189 -0.001319468 0.002180285 0.000238518 0.000030340 0.001009697 0.001542396 0.003434503 0.002138893 -0.000839899 0.001181764 0.006406228 -0.000501514 0.000649942 0.002610974 0.003544114 0.000898065 -0.002543724 0.003179537 -0.000791635 -0.000674695 0.000502699 -0.000044423 -0.001357366 -0.000799878 0.002474308 -0.001945955 0.001602046 -0.004033181 0.001366807 -0.000731013 -0.000629991 0.003533005 -0.000109311 0.001626437 0.005456927 -0.000901018 0.005471291 -0.003564541 0.002622318 -0.005895890 -0.002793630 0.001971785 0.000458114 -0.000078528 -0.007211350 -0.000564191 0.003067247 -0.002283951 0.008348652 0.004474658 -0.002533054 0.001892366 -0.000450550 0.006060487 0.003726316 -0.003534571 -0.002912942 0.000746073 0.000453648 -0.000268134 -0.003482448 0.002545287 0.003077608 -0.001562709 -0.000457257 -0.004962928 -0.005053883 0.002150534 -0.001940351 0.024356692 0.004775601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.359288893420 -984.359320507631 -0.000031614211 -984.359343944014 -0.000023436382 -984.359350128628 -0.000006184614 -984.359348124294 0.000002004334 -984.359351051161 -0.000002926867 -984.359351097407 -0.000000046246 -984.359351097722 -0.000000000315 -984.359351097830 -0.000000000108 -984.359351097799 0.000000000030 -984.359351098 10 9.790784157436e+02 -6.236934945801e+03 2.298633778323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789171 -13.984668 -9.964159 -9.917037 -9.913069 -9.911885 -9.911346 -9.911195 -9.910578 -9.906455 -9.905470 -9.903299 -9.903173 -9.902095 -9.900724 -9.900510 -9.894692 -9.894511 -9.894321 -9.888185 -9.887612 -9.877880 -9.876888 -9.872236 -0.965946 -0.839876 -0.777018 -0.773341 -0.737345 -0.706664 -0.693195 -0.681789 -0.671648 -0.669746 -0.654078 -0.642184 -0.601642 -0.585114 -0.570240 -0.551610 -0.542078 -0.539564 -0.528039 -0.515004 -0.511426 -0.483809 -0.461075 -0.455561 -0.441968 -0.433360 -0.421798 -0.416907 -0.405479 -0.401415 -0.397910 -0.393216 -0.384528 -0.377905 -0.372126 -0.370250 -0.369054 -0.359959 -0.350738 -0.347102 -0.343892 -0.343535 -0.335755 -0.331681 -0.324061 -0.314502 -0.309254 -0.305238 -0.302758 -0.298020 -0.294575 -0.290254 -0.288238 -0.285256 -0.282295 -0.273315 -0.264747 -0.259648 -0.255611 -0.222196 -0.215396 -0.214229 -0.194142 -0.161178 -0.036259 -0.034422 -0.032951 -0.021069 0.034839 0.071662 0.082214 0.085202 0.090486 0.095888 0.099441 0.101204 0.106052 0.109327 0.114031 0.120137 0.123878 0.125809 0.132164 0.132243 0.136763 0.141484 0.146829 0.148519 0.149770 0.152849 0.158730 0.160935 0.162155 0.168055 0.174550 0.175795 0.177784 0.179362 0.190379 0.192438 0.193611 0.199703 0.204098 0.211417 0.214690 0.218200 0.222544 0.225875 0.231731 0.234498 0.236574 0.241702 0.242592 0.246557 0.256332 0.259917 0.265683 0.267496 0.277161 0.278018 0.280701 0.290808 0.292650 0.296787 0.303461 0.307061 0.315002 0.320295 0.325721 0.329489 0.334473 0.336955 0.339516 0.351358 0.355230 0.357050 0.359286 0.365070 0.367356 0.371852 0.373905 0.378300 0.383626 0.390336 0.392222 0.398685 0.408259 0.410628 0.413153 0.415886 0.419663 0.423204 0.429153 0.434183 0.439771 0.444260 0.446848 0.453008 0.459333 0.465884 0.471332 0.480429 0.488430 0.492646 0.502150 0.510187 0.514649 0.521899 0.526434 0.545401 0.553878 0.563661 0.573254 0.584256 0.590479 0.603551 0.616735 0.619764 0.631753 0.642730 0.647836 0.651474 0.666871 0.671119 0.689723 0.707132 0.709575 0.719619 0.728645 0.734816 0.749784 0.757047 0.789551 0.828260 0.832667 0.841565 0.871695 0.875624 0.893008 0.900765 0.913960 0.920111 0.924259 0.926004 0.939707 0.956046 0.964733 0.978397 0.984853 0.993345 1.006542 1.014991 1.030510 1.032896 1.046601 1.058590 1.068479 1.077578 1.088090 1.092227 1.103603 1.104530 1.121291 1.131840 1.149901 1.153312 1.161261 1.175043 1.178375 1.186513 1.201158 1.205519 1.223912 1.229351 1.251820 1.266922 1.280153 1.298839 1.309249 1.342835 1.350593 1.377411 1.420915 1.464023 1.479377 1.503606 1.507278 1.554246 1.643170 1.726910 22.325075 22.354304 22.519230 22.537707 22.547181 22.555869 22.557452 22.591902 22.605158 22.633228 22.638448 22.656458 22.664251 22.674284 22.677671 22.688760 22.694656 22.710462 22.726173 22.775342 22.780867 22.800797 31.584270 41.522430 29.117012 22.048536 15.956576 15.958092 15.957920 15.956757 15.955695 15.955019 15.957953 15.955395 15.954869 15.956049 15.955873 15.956363 15.954886 15.955115 15.952889 15.954283 15.956165 15.957309 15.956963 15.958328 15.956924 15.957628 2.580678 1.677284 1.493394 1.487618 1.431426 1.461327 1.435127 1.450941 1.655770 1.602649 1.617613 1.577617 1.407773 1.485423 1.479442 1.416435 1.443220 1.639623 1.508345 1.344004 1.313888 1.454854 1.144696 1.012775 1.387139 1.138023 1.215793 1.198277 1.105010 1.313465 1.152380 1.128208 1.134164 1.211354 1.190945 1.244864 1.203941 1.172055 1.246938 1.260534 1.101474 1.328680 1.525176 1.206624 1.252482 1.194741 1.222516 1.232926 1.345150 1.677203 1.385004 1.294773 1.300110 1.384539 1.285360 1.256975 1.325340 1.357651 1.364645 1.131572 1.228170 1.219224 1.622469 1.668790 1.399724 1.367253 1.435815 1.624842 1.473130 1.153282 1.003358 1.395170 1.277192 1.195122 1.627311 1.341542 1.278411 1.236441 1.153659 1.268592 1.241822 1.169166 1.102341 1.280756 1.221490 1.146908 1.181819 1.217041 1.302596 1.350526 1.162441 1.307138 1.542707 1.222351 1.297288 1.266423 1.355804 1.297298 1.109142 1.309610 1.381857 1.357786 1.311200 1.425941 1.422956 1.261076 1.207018 1.366818 1.226313 1.321794 1.256775 1.249603 1.362391 1.489432 1.405559 1.417419 1.329756 1.351160 1.364089 1.387889 1.322806 1.384471 1.384011 1.465412 1.586719 1.245077 1.557614 1.559821 1.495991 1.718256 1.686857 1.459648 1.576469 1.712411 1.656093 1.651243 1.876927 1.787126 1.736242 1.732427 1.888961 1.780123 1.820160 2.055618 1.636319 1.680374 1.884864 1.867971 2.006959 2.103134 1.963239 1.861815 1.921332 2.053400 2.239317 2.140907 2.095953 2.014588 2.109330 2.359301 1.984319 1.913977 1.776976 1.959506 1.867790 2.309265 2.029304 2.093685 1.948715 1.965424 2.234266 2.115499 2.014025 2.007967 2.128719 2.363209 2.278321 2.650169 3.026398 2.594134 2.361735 2.195048 1.975125 1.891023 2.132988 2.223610 2.452872 2.448421 2.411439 2.266974 2.225841 2.442321 2.316012 2.504235 2.437847 2.337364 2.882114 2.923637 2.944182 2.878410 2.953779 2.878403 2.919004 2.857274 2.881138 2.945658 2.940855 2.943533 2.965601 2.851496 2.937351 2.919238 3.014449 2.947148 3.024067 2.701466 2.908850 2.623946 2.745479 2.671622 2.660173 2.909618 2.732132 2.643661 2.672899 2.599743 2.693370 2.669845 2.741102 2.657334 2.693649 2.800632 2.764432 2.661324 2.926661 2.680403 2.755852 2.780620 2.789474 2.786633 2.832335 2.843970 2.795372 2.890490 2.905272 3.059835 2.981186 3.629562 3.830598 5.044203 57.407531 57.406420 57.408622 57.411794 57.406252 57.407645 57.406865 57.406904 57.408422 57.398711 57.398997 57.397261 57.401847 57.390963 57.392672 57.386999 57.384193 57.392702 57.392090 57.400332 57.382440 57.384599 80.070765 105.845605 9.790784157436D+02 PT7250S Wed Nov 8 19:18:13 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13226 0.85948 0.94589 0.89019 0.98348 1.22049 1.27000 0.19903 0.44335 0.48993 1.15951 0.83069 0.83531 0.80623 0.88858 1.15004 0.93671 0.06830 0.34885 0.06320 1.17432 0.81375 0.71833 0.57635 0.85711 0.86832 0.86772 -0.07954 -0.08988 -0.02068 1.17429 0.81411 0.72163 0.64728 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13231 0.85944 0.94835 0.90048 0.97400 1.19502 1.28397 0.21271 0.43110 0.50430 1.15938 0.83084 0.82579 0.77957 0.89651 1.16600 0.95110 0.05476 0.35285 0.06059 1.17436 0.81376 0.71772 0.59451 0.85231 0.86173 0.86119 -0.07598 -0.07006 -0.02951 1.17431 0.81412 0.72183 0.65087 0.88863 0.90988 0.85262 0.14810 0.22734 0.09647 1.17433 0.81405 0.72340 0.71617 0.83248 0.87609 0.92156 0.07684 0.17522 0.22637 1.17431 0.81412 0.72170 0.67041 0.93050 0.85922 0.86401 0.18068 0.13119 0.07228 1.17427 0.81419 0.72143 0.64052 0.85337 0.90041 0.91075 0.05338 0.18071 0.18390 1.17434 0.81417 0.73065 0.63257 0.91763 0.92026 0.79112 0.12362 0.18160 0.07419 1.17444 0.81380 0.75188 0.45739 0.90558 0.87819 0.78212 -0.16375 -0.17537 0.11978 1.17437 0.81413 0.73428 0.62820 0.80739 0.88013 0.93092 0.02036 0.14601 0.21060 1.17428 0.81424 0.72246 0.62444 0.92210 0.87453 0.86053 0.20041 0.10542 0.09120 1.17429 0.81399 0.74459 0.55343 0.90943 0.90795 0.82825 0.09647 0.23663 0.23881 1.17433 0.81402 0.74509 0.58081 0.93377 0.88508 0.81076 0.14238 0.12773 0.22584 1.17426 0.81412 0.72158 0.69596 0.86195 0.89173 0.92456 0.08099 0.16693 0.24999 1.17427 0.81434 0.72441 0.69060 0.91570 0.87423 0.90791 0.23379 0.15345 0.21361 1.17447 0.81393 0.77333 0.34224 0.79664 0.89562 0.83232 -0.00695 -0.01860 0.14199 1.17441 0.81408 0.75366 0.52850 0.91109 0.89932 0.79279 -0.04566 0.16370 0.22303 1.17443 0.81396 0.75609 0.40091 0.86690 0.80146 0.90294 -0.06668 0.06074 -0.21152 1.17432 0.81413 0.74255 0.55630 0.92664 0.87861 0.83120 0.15478 0.10358 0.23469 1.17440 0.81404 0.75144 0.55346 0.87616 0.81149 0.92268 0.10068 0.18978 0.21873 1.17440 0.81405 0.75192 0.55156 0.88224 0.81968 0.90795 0.16119 0.24128 0.11072 1.17442 0.81415 0.75549 0.52023 0.87941 0.81145 0.91136 0.11532 0.21544 0.03286 1.17442 0.81415 0.75549 0.52057 0.87193 0.80444 0.92574 0.05450 0.15656 0.15121 1.17442 0.81418 0.75449 0.53376 0.88828 0.81151 0.90321 0.16296 0.18825 0.01293 0.51290 0.27303 0.51668 0.26501 0.51136 0.30216 0.51816 0.26138 0.51269 0.25968 0.51509 0.30178 0.51440 0.26893 0.51317 0.29275 0.51929 0.27309 0.51034 0.31680 0.51170 0.29676 0.51652 0.26320 0.51381 0.26576 0.51598 0.28289 0.51309 0.23764 0.51991 0.23372 0.51483 0.27414 0.51107 0.26801 0.51088 0.27886 0.51094 0.27998 0.51153 0.27408 0.51647 0.26271 0.51335 0.26755 0.51639 0.25238 0.51619 0.25019 0.48555 0.16153 0.51638 0.26078 0.51634 0.26053 0.51606 0.25726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N 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 H H H H H H H H H H -0.441677 -0.077403 0.299948 -0.484176 -0.536508 -0.418421 -0.432920 -0.360156 0.455945 -0.346398 -0.389612 -0.503838 -0.439819 -0.582058 -0.702315 0.255015 -0.214915 0.500768 -0.416799 -0.412860 -0.414984 -0.230146 -0.228990 -0.243990 0.214074 0.218312 0.186476 0.220454 0.227628 0.183129 0.216674 0.194080 0.207619 0.172859 0.191539 0.220273 0.220432 0.201131 0.249265 0.246366 0.211028 0.220912 0.210263 0.209083 0.214384 0.220816 0.219100 0.231234 0.233616 0.352925 0.222832 0.223134 0.226673 0.00000 1.71372347e-01 6.48762304e-01 -3.07430490e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4356 1.6490 -0.0781 1.7073 -134.5122 -144.4849 -140.3914 5.5132 -4.9384 -2.6334 5.2840 -4.6887 -0.5952 5.5132 -4.9384 -2.6334 115.7102 28.9770 13.1311 18.7735 122.6145 -52.8982 -34.3895 5.1713 -1.2237 -24.4338 -12063.0631 -1641.7268 -1717.3982 188.1420 -268.4348 31.1559 -45.6527 16.3611 2.7026 -2495.1047 -2475.0083 -566.7598 -62.6775 -67.3195 -4.8595 0 -984.3593511 6.16E-9 1.934E-5 3.9285051,-3.4859529,-0.4425522,4.0989147,-3.6716155,-1.9578892 C01 [X(C22H29N1O1)] 0.1713723 0.6487623 -0.030743 @ 0.000047270 -0.000031122 0.000020343 -0.000010687 0.000040910 0.000017973 0.000009083 0.000059304 0.000011715 0.000018652 0.000011227 -0.000031008 -0.000014699 -0.000060398 0.000029391 0.000005870 -0.000052934 -0.000014814 -0.000018440 -0.000027692 0.000016075 0.000013872 0.000001817 -0.000060976 -0.000036641 0.000009007 0.000013460 0.000047147 -0.000016089 0.000012762 -0.000000841 0.000033950 0.000017562 0.000056262 -0.000018399 -0.000003009 0.000012777 -0.000002562 -0.000007254 -0.000018167 -0.000017960 0.000022089 -0.000008767 -0.000043059 -0.000025886 -0.000104055 0.000033761 -0.000016278 -0.000009719 -0.000009175 0.000006752 0.000011318 0.000007117 -0.000044738 0.000040461 0.000004428 0.000006835 -0.000001694 0.000024919 0.000007586 0.000002368 -0.000014973 0.000018073 0.000012036 -0.000004850 0.000005308 -0.000011030 0.000010118 0.000008831 -0.000001070 -0.000007218 -0.000010581 -0.000002954 -0.000000275 0.000010526 -0.000005664 0.000002310 -0.000003296 -0.000008131 0.000018222 0.000001151 0.000002326 0.000013051 -0.000002614 -0.000003045 -0.000002106 0.000007352 -0.000016485 0.000009337 -0.000007743 0.000004076 0.000003615 0.000001152 0.000001066 0.000006248 -0.000000689 -0.000003174 -0.000000094 0.000004055 0.000002165 -0.000000084 0.000016502 -0.000012780 0.000010763 -0.000002814 -0.000002853 0.000002889 -0.000005462 0.000000239 0.000000036 -0.000006883 0.000011481 -0.000008014 0.000001944 -0.000006960 0.000010103 -0.000006880 0.000004127 -0.000002115 -0.000000822 -0.000003899 -0.000015097 -0.000008572 0.000001472 -0.000001674 -0.000001583 -0.000006521 0.000009127 0.000004222 0.000006811 0.000015134 -0.000003016 0.000007970 0.000000359 0.000011578 0.000001705 -0.000001036 0.000000449 -0.000018400 -0.000004531 -0.000003133 -0.000003801 -0.000004265 -0.000005652 -0.000004868 0.000004541 0.000001560 0.000004304 0.000008887 -0.000006310 0.000001620 -0.000003990 -0.000002049 0.000001947 -0.000001749 0.000004421 0.000006918 0.000000284 0.000002394 294.2414999999998 AuxInfo=1/0/N:15,11,24,22,23,17,7,20,21,13,19,14,6,4,8,10,12,5,18,9,16,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:53ONCCCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s3;s2;s6;s9;s9;s10;s11;s1s12;s13;s14;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s19;s20;s21;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000201703 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:15,11,24,22,23,17,7,20,21,13,19,14,6,4,8,10,12,5,18,9,16,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:53ONCCCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s3;s2;s6;s9;s9;s10;s11;s1s12;s13;s14;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s19;s20;s21;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1240.inp" -scrdir="/scratch/" chk=000201703-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201703 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 16 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000020 0.036676 0.008910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.595964e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.8633787506 298 692 298 88 88 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 53 53 53 1.00e+00 60 F C22H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:15,11,24,22,23,17,7,20,21,13,19,14,6,4,8,10,12,5,18,9,16,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:53ONCCCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s3;s2;s6;s9;s9;s10;s11;s1s12;s13;s14;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s19;s20;s21;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4730508 0.0890304 0.0883006 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= 20503 NPrTT= 102969 LenC2= 17026 LenP2D= 52285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 279 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.914037405784 -984.058507908271 -0.144470502486 -984.341694624771 -0.283186716500 -984.342548713316 -0.000854088545 -984.358463047334 -0.015914334018 -984.359339007143 -0.000875959809 -984.359375297199 -0.000036290056 -984.359383379152 -0.000008081953 -984.359342568843 0.000040810309 -984.359350892128 -0.000008323285 -984.359350047592 0.000000844535 -984.359351170576 -0.000001122984 -984.359351192432 -0.000000021856 -984.359351192939 -0.000000000507 -984.359351193012 -0.000000000074 -984.359351192969 0.000000000043 -984.359351193 16 9.790784310234e+02 -6.236934924789e+03 2.298633763822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.37D+02 8.46D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.07D+02 2.48D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.35D-01 4.58D-02. 159 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.48D-05 5.67D-04. 79 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.28D-08 6.86D-06. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.34D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 9.86D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 721 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.899 2.900 211.400 11.542 8.607 202.600 492.374 10.833 383.006 50.043 27.489 377.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8770.600S Wed Nov 8 19:55:06 2017 -18.78917 -13.98467 -9.96416 -9.91704 -9.91307 -9.91189 -9.91135 -9.91120 -9.91058 -9.90645 -9.90547 -9.90330 -9.90317 -9.90210 -9.90072 -9.90051 -9.89469 -9.89451 -9.89432 -9.88818 -9.88761 -9.87788 -9.87689 -9.87224 -0.96595 -0.83988 -0.77702 -0.77334 -0.73734 -0.70666 -0.69320 -0.68179 -0.67165 -0.66975 -0.65408 -0.64218 -0.60164 -0.58511 -0.57024 -0.55161 -0.54208 -0.53956 -0.52804 -0.51500 -0.51143 -0.48381 -0.46107 -0.45556 -0.44197 -0.43336 -0.42180 -0.41691 -0.40548 -0.40141 -0.39791 -0.39322 -0.38453 -0.37791 -0.37213 -0.37025 -0.36905 -0.35996 -0.35074 -0.34710 -0.34389 -0.34354 -0.33576 -0.33168 -0.32406 -0.31450 -0.30925 -0.30524 -0.30276 -0.29802 -0.29457 -0.29025 -0.28824 -0.28526 -0.28229 -0.27331 -0.26475 -0.25965 -0.25561 -0.22220 -0.21540 -0.21423 -0.19414 -0.16118 -0.03626 -0.03442 -0.03295 -0.02107 0.03484 0.07166 0.08222 0.08520 0.09049 0.09589 0.09944 0.10121 0.10605 0.10933 0.11403 0.12014 0.12388 0.12581 0.13216 0.13224 0.13676 0.14148 0.14683 0.14852 0.14977 0.15285 0.15873 0.16093 0.16215 0.16805 0.17455 0.17580 0.17778 0.17936 0.19038 0.19244 0.19361 0.19970 0.20410 0.21142 0.21469 0.21820 0.22254 0.22588 0.23173 0.23450 0.23657 0.24170 0.24259 0.24656 0.25633 0.25992 0.26568 0.26750 0.27716 0.27802 0.28070 0.29081 0.29265 0.29679 0.30346 0.30706 0.31500 0.32030 0.32572 0.32949 0.33447 0.33696 0.33952 0.35136 0.35523 0.35705 0.35929 0.36507 0.36736 0.37185 0.37391 0.37830 0.38363 0.39034 0.39223 0.39869 0.40826 0.41063 0.41315 0.41589 0.41966 0.42320 0.42915 0.43419 0.43977 0.44426 0.44685 0.45301 0.45933 0.46589 0.47133 0.48043 0.48843 0.49265 0.50215 0.51019 0.51465 0.52190 0.52644 0.54540 0.55388 0.56366 0.57326 0.58426 0.59048 0.60355 0.61673 0.61976 0.63175 0.64273 0.64784 0.65148 0.66687 0.67112 0.68973 0.70713 0.70958 0.71962 0.72864 0.73482 0.74978 0.75705 0.78955 0.82826 0.83267 0.84157 0.87170 0.87562 0.89301 0.90076 0.91396 0.92011 0.92426 0.92600 0.93971 0.95604 0.96473 0.97840 0.98486 0.99335 1.00654 1.01499 1.03051 1.03290 1.04660 1.05859 1.06848 1.07758 1.08809 1.09223 1.10361 1.10453 1.12129 1.13184 1.14990 1.15331 1.16126 1.17504 1.17838 1.18651 1.20116 1.20552 1.22391 1.22935 1.25182 1.26692 1.28015 1.29884 1.30925 1.34284 1.35060 1.37741 1.42091 1.46402 1.47938 1.50361 1.50728 1.55425 1.64317 1.72691 22.32507 22.35430 22.51923 22.53771 22.54718 22.55587 22.55745 22.59190 22.60516 22.63323 22.63845 22.65646 22.66425 22.67428 22.67767 22.68876 22.69466 22.71046 22.72617 22.77534 22.78087 22.80080 31.58427 41.52243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N 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 H H H H H H H H H H -0.441680 -0.077415 0.300012 -0.484178 -0.536505 -0.418436 -0.432921 -0.360153 0.455902 -0.346403 -0.389629 -0.503822 -0.439814 -0.582048 -0.702307 0.255030 -0.214918 0.500774 -0.416805 -0.412861 -0.414989 -0.230148 -0.228991 -0.243988 0.214070 0.218304 0.186473 0.220453 0.227625 0.183129 0.216670 0.194080 0.207616 0.172854 0.191543 0.220273 0.220439 0.201135 0.249263 0.246370 0.211025 0.220912 0.210262 0.209082 0.214383 0.220816 0.219101 0.231234 0.233617 0.352924 0.222833 0.223135 0.226672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.088756 -0.077415 0.300012 -0.051804 -0.129579 -0.007681 -0.022171 0.020317 0.455902 0.065414 0.031944 -0.254559 -0.193444 -0.150111 -0.068580 0.255030 0.005898 0.500774 -0.197704 -0.181628 -0.181371 -0.007315 -0.005856 -0.017316 0.00000 1.72691712e-01 -3.49518338e-02 -6.48188125e-01 3.17898566e+02 2.90026470e+00 2.11400264e+02 1.15422952e+01 8.60701548e+00 2.02599739e+02 -19.4748 -5.7611 -4.7660 -0.0006 0.0001 0.0004 16.6473 18.2040 26.4926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5861 16.6630 26.4493 31.2325 48.1254 49.3233 58.7811 87.0501 97.3149 122.6439 152.8570 179.0707 196.5902 215.2018 224.3108 229.6414 257.0047 274.3317 285.4996 296.9255 310.8687 337.7321 353.6548 353.7847 400.8172 403.9424 407.5113 432.7626 457.6860 481.9376 487.4277 508.5415 515.3762 527.1135 589.0685 615.6878 617.9648 635.5816 692.2657 705.4549 709.0724 737.5977 755.3779 770.8332 777.0304 790.7506 821.3741 830.0684 854.0588 857.7326 859.0203 863.9084 878.8411 887.1452 912.3843 917.5684 922.0850 945.9245 956.9644 975.5652 985.6191 989.9807 992.3139 997.7534 1009.1746 1017.3832 1026.2627 1032.0384 1040.1358 1057.6477 1079.8380 1085.2166 1096.2799 1107.2051 1109.5649 1126.1363 1144.8614 1151.5417 1165.2319 1171.5119 1179.1371 1185.8817 1186.4080 1197.9904 1201.5617 1216.5704 1239.0104 1245.2201 1266.1320 1281.1180 1286.2417 1291.3573 1291.7043 1304.5382 1306.0695 1312.5429 1323.8437 1326.0825 1345.6849 1348.1873 1351.6155 1365.6087 1382.0784 1382.8447 1385.0463 1389.8185 1439.5483 1451.4690 1456.7079 1459.5374 1463.3640 1463.7380 1470.5057 1472.8284 1474.6759 1475.7876 1481.1064 1483.9698 1484.1973 1489.4190 1587.3475 1592.4611 1614.1509 1626.3018 2815.5132 2829.2471 2854.3965 2966.9106 2968.7049 2970.3884 2978.1834 2993.1726 2994.1415 3016.8809 3020.5127 3028.1964 3033.9502 3039.8215 3047.0502 3056.0771 3060.1345 3068.2080 3068.7316 3113.1847 3113.8542 3115.1280 3130.6020 3140.5457 3142.2066 3151.5233 3161.0388 3170.3480 3582.6939 3.9110 4.1298 4.5943 4.6423 2.6624 1.9669 3.5469 4.3795 3.1462 2.9999 3.5018 3.7434 3.1377 2.5484 1.9720 1.7649 3.7653 2.9604 3.1447 2.3732 2.4685 2.5648 1.5311 1.6634 2.4197 2.7992 3.3286 2.7481 3.4881 3.3964 3.2971 2.2982 4.1372 4.3521 4.7169 3.8546 6.3608 3.7228 2.2126 1.8161 2.0934 1.3144 1.9101 2.2678 1.8040 1.3252 3.0454 2.6556 1.2482 1.5581 1.8307 1.4684 1.6212 1.8581 2.2880 1.6224 1.9060 1.9964 1.3258 1.3855 6.0748 6.1977 1.3516 2.6864 1.6872 1.7256 2.2487 2.5708 2.4581 2.4857 2.0288 1.6747 1.7620 1.7776 1.8447 2.4793 1.5523 1.7307 2.0002 1.0579 1.6253 1.2168 1.1155 1.4421 1.7054 2.3367 1.4877 1.8474 1.7558 1.3125 1.2610 1.4369 1.3102 1.2745 1.3188 1.3343 1.3156 1.2628 1.4312 1.4756 1.3935 1.4230 7.5501 4.9485 1.2441 1.4601 2.1800 1.2085 1.1243 2.0555 1.1061 1.0951 1.0683 1.1301 1.1254 1.2351 1.5628 1.4982 1.3645 1.1492 6.1732 6.0523 6.1761 6.3164 1.0718 1.0700 1.0699 1.0533 1.0518 1.0542 1.0609 1.0619 1.0618 1.0872 1.0962 1.0872 1.0975 1.0881 1.0995 1.1010 1.1023 1.1006 1.0998 1.0868 1.0880 1.0868 1.0908 1.0927 1.0959 1.0910 1.1015 1.0950 1.0660 0.0006 0.0007 0.0019 0.0027 0.0036 0.0028 0.0072 0.0196 0.0176 0.0266 0.0482 0.0707 0.0714 0.0695 0.0585 0.0548 0.1465 0.1313 0.1510 0.1233 0.1405 0.1724 0.1128 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