Gaussian 09 GINC-KIMIK2158 CBGUSER 000151625 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:27,26,13,10,19,20,18,17,11,16,25,15,14,12,9,8,24,23,22,21,7,6,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOOONCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s6;s8;s10;s11s12;s9s13;s1s8;s9;s12;s15;s14;s2s17;s3s19s21;s4s18;s5s20s23;s2s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;s13;s16;s16;s17;s18;s19;s20;s1;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21514.inp" -scrdir="/scratch/" chk=000151625.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151625 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 23 25 25 26 26 26 27 27 27 16 42 21 25 22 25 23 26 24 27 7 10 11 8 9 28 12 16 29 15 17 13 30 31 14 32 33 14 18 15 34 35 20 19 36 37 21 38 23 39 22 40 24 41 22 24 43 44 45 46 47 48 49 50 1.4113 0.9723 1.361 1.442 1.3607 1.4421 1.3625 1.4263 1.3613 1.4263 1.4791 1.4671 1.4656 1.5746 1.5272 1.0995 1.5288 1.5407 1.0996 1.4199 1.4055 1.5301 1.0973 1.0965 1.5048 1.0975 1.0978 1.4057 1.4061 1.5086 1.098 1.0966 1.4037 1.4051 1.0906 1.0945 1.3798 1.0848 1.3959 1.0874 1.3782 1.0853 1.3925 1.0878 1.3728 1.39 1.0961 1.0961 1.0946 1.0946 1.0933 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 22 23 24 7 7 10 6 6 6 8 8 9 7 7 7 12 12 16 7 7 15 6 6 6 13 13 30 6 6 6 14 14 32 8 8 14 10 10 10 15 15 34 11 11 12 9 9 13 1 1 1 8 8 36 9 9 21 12 12 23 15 15 22 14 14 24 2 2 17 3 3 19 4 4 18 5 5 20 2 2 2 3 3 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 42 25 25 26 27 10 11 11 8 9 28 9 28 28 12 16 29 16 29 29 15 17 17 13 30 31 30 31 31 14 32 33 32 33 33 14 18 18 15 34 35 34 35 35 12 20 20 13 19 19 8 36 37 36 37 37 21 38 38 23 39 39 22 40 40 24 41 41 17 22 22 19 21 21 18 24 24 20 23 23 3 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.2579 100.9834 100.985 116.9852 117.026 111.8414 110.5638 113.1495 113.0814 109.8463 105.5441 112.3973 109.2788 106.2363 113.5083 110.633 108.244 110.2911 106.2088 107.6761 120.044 120.459 119.4956 110.4426 110.502 112.1387 107.8632 109.4285 106.2974 114.1938 109.1212 109.0059 110.1945 108.0733 105.9141 120.8473 120.7046 118.3452 114.3804 108.6043 108.9732 107.371 109.7031 107.5866 120.5881 119.2756 120.1262 120.7693 120.3555 118.6865 107.9879 109.634 108.2693 112.7286 111.8132 106.3193 118.4917 121.3685 120.1373 121.1066 120.2379 118.6549 118.1991 121.0266 120.761 120.5613 119.8755 119.5599 125.856 112.3679 121.7756 125.9674 112.383 121.6407 119.3461 120.638 120.0157 119.5601 120.6991 119.7402 113.2799 108.6973 108.6768 108.6894 108.676 108.7348 110.507 110.6119 108.2583 110.0944 108.662 108.6437 110.5005 110.6184 108.257 110.0942 108.6598 108.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 25 25 21 21 21 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 6 6 6 9 9 9 28 28 28 6 6 8 8 28 28 7 7 16 16 29 29 7 7 7 12 12 12 29 29 29 7 7 17 17 7 7 15 15 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 8 8 18 18 8 8 14 14 10 10 34 34 35 35 11 11 12 12 9 9 13 13 9 9 38 38 12 12 39 39 15 15 40 40 14 14 41 41 2 2 17 17 4 4 18 18 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 16 16 16 21 21 25 25 25 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 18 18 18 18 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 8 36 37 17 22 3 43 44 19 21 2 43 44 18 24 45 46 47 20 23 48 49 50 8 9 28 8 9 28 13 30 31 13 30 31 14 32 33 14 32 33 12 16 29 12 16 29 12 16 29 15 17 15 17 15 17 14 18 14 18 14 18 1 36 37 1 36 37 1 36 37 13 19 13 19 21 38 21 38 15 34 35 15 34 35 15 34 35 12 20 12 20 12 20 11 20 11 20 23 39 23 39 9 19 9 19 9 19 24 41 24 41 22 40 22 40 2 22 2 22 4 24 4 24 3 21 3 21 5 23 5 23 3 19 3 19 5 20 5 20 179.8233 -57.0063 58.5848 -179.8851 -0.1427 0.284 -120.6388 121.1754 179.1297 0.2099 -0.309 120.6184 -121.2008 -90.1218 90.0074 61.4261 -60.7535 -179.6832 -90.2657 90.0069 61.4215 -60.7579 -179.695 -68.3595 58.0925 172.2305 58.7057 -174.8423 -60.7044 -64.6133 176.12 57.7232 169.7306 50.4639 -67.933 -54.2684 -178.0697 66.6937 72.07 -51.7313 -166.9679 -33.8842 -158.4871 83.7549 -158.9681 76.4291 -41.329 83.3523 -41.2506 -159.0086 -28.7314 150.8427 98.1061 -82.3199 -142.425 37.1491 5.131 -178.619 129.9182 -53.8318 -113.6837 62.5663 65.9448 -55.3225 -175.045 -60.4708 178.2619 58.5393 -175.95 62.7827 -56.9398 6.8247 -178.2323 -172.7535 2.1895 178.1924 -2.3815 -2.2312 177.1949 39.2559 -80.6396 162.4334 160.1091 40.2135 -76.7134 -84.6572 155.4473 38.5204 25.6348 -155.5197 148.8571 -32.2975 -95.8434 83.0021 -0.9382 -179.7738 -177.2747 3.8896 -179.4881 0.2306 -3.1461 176.5727 -11.7656 173.2085 108.8169 -66.209 -134.5484 50.4258 178.8695 -0.4656 -2.2796 178.3853 -0.6693 -179.3524 174.3778 -4.3053 -179.4667 0.8135 1.0998 -178.62 -179.1428 0.7289 1.1341 -178.9943 -179.6202 -0.7935 -0.9334 177.8933 -179.9331 -0.203 -0.5959 179.1343 -0.0464 -179.0195 179.708 0.735 0.5755 -179.1515 -179.2945 0.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 17904 LenP2D= 55552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.75D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00214 0.00241 0.00398 0.00573 0.00902 0.01109 0.01139 0.01221 0.01296 0.01334 0.01371 0.01508 0.01609 0.01661 0.02079 0.02095 0.02115 0.02149 0.02173 0.02193 0.02209 0.02232 0.02278 0.02325 0.02353 0.02367 0.02706 0.03106 0.03460 0.03543 0.04237 0.04562 0.04613 0.05087 0.05512 0.05573 0.05651 0.05843 0.05909 0.06170 0.06598 0.06927 0.07885 0.07997 0.08852 0.09417 0.09485 0.10091 0.10193 0.10200 0.10242 0.10504 0.10722 0.10756 0.11576 0.11623 0.11852 0.12653 0.13703 0.14329 0.14753 0.15817 0.15913 0.15985 0.16000 0.16002 0.16011 0.16018 0.16023 0.16144 0.16308 0.17891 0.19032 0.19382 0.21757 0.22943 0.23181 0.23263 0.23627 0.23898 0.24132 0.24615 0.24777 0.24906 0.24949 0.25006 0.25067 0.25925 0.26932 0.28490 0.29276 0.29450 0.30447 0.30936 0.31142 0.32416 0.33181 0.33570 0.33727 0.33909 0.33940 0.33960 0.33983 0.34023 0.34042 0.34064 0.34109 0.34262 0.34284 0.34292 0.34329 0.34393 0.34427 0.34523 0.34739 0.34898 0.34977 0.35077 0.35267 0.35388 0.35483 0.36905 0.38212 0.38701 0.39878 0.41034 0.41539 0.41737 0.42120 0.43317 0.44146 0.44563 0.45388 0.45902 0.47196 0.47949 0.48830 0.49383 0.49615 0.52004 0.52598 0.53017 0.53660 RFO step: Lambda=-2.85455142D-08. 1 2 3 0.00116915 0.00000265 0.00000000 0.00000212 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.79251 1.86784 2.69166 2.80687 2.68909 2.80912 2.67899 2.79951 2.67751 2.79950 2.80381 2.79843 2.78746 2.99909 2.88251 2.08789 2.91062 2.91679 2.10070 2.68815 2.69752 2.91369 2.08891 2.11127 2.89136 2.09013 2.09679 2.68780 2.67932 2.88338 2.09397 2.09355 2.67176 2.69779 2.09467 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2.99908 2.88252 2.08789 2.91061 2.91679 2.10071 2.68813 2.69753 2.91369 2.08892 2.11127 2.89137 2.09013 2.09679 2.68780 2.67934 2.88338 2.09397 2.09355 2.67176 2.69779 2.09466 2.09277 2.63172 2.06802 2.66003 2.07125 2.63278 2.06793 2.66002 2.07210 2.66446 2.69106 2.07957 2.09302 2.09167 2.08793 2.08027 2.09131 2.08828 2.08024 1.91175 1.82510 1.82438 1.99778 1.99558 1.96063 1.93114 2.02135 1.95666 1.92403 1.87089 1.94474 1.85992 1.90438 1.95910 1.93398 1.87674 1.96891 1.87915 1.83861 2.10212 2.07378 2.10728 1.89843 1.89167 1.97230 1.91431 1.92226 1.86403 1.98106 1.90022 1.87993 1.92064 1.91384 1.86412 2.12598 2.09146 2.06399 1.97472 1.88872 1.91821 1.88526 1.92626 1.86685 2.09118 2.10106 2.09094 2.11161 2.09873 2.07046 1.89168 1.91676 1.92586 1.91182 1.92510 1.89269 2.05480 2.09865 2.12953 2.12797 2.11703 2.03804 2.05904 2.11066 2.11337 2.12092 2.10627 2.05599 2.23486 1.92446 2.12346 2.23442 1.92590 2.12267 2.06444 2.13410 2.08406 2.07154 2.13406 2.07593 1.87772 1.90332 1.90314 1.90244 1.90130 1.97357 1.92156 1.93682 1.84093 1.91514 1.91780 1.93054 1.92093 1.93706 1.84092 1.91592 1.91792 1.92998 2.81564 -1.37955 0.70598 -3.00096 0.17115 -0.27748 -2.33848 1.78207 2.98598 -0.17701 0.27968 2.34124 -1.78106 -2.05654 1.12219 1.11555 -1.00821 -3.09952 -2.06710 1.13696 1.12029 -1.00419 -3.09496 -1.19491 0.98239 3.05314 1.09393 -3.01196 -0.94120 -1.16979 3.03302 0.97065 2.87104 0.79066 -1.27171 -0.95607 -3.10172 1.16622 1.30068 -0.84497 -2.86021 -0.66234 -2.88110 1.40124 -2.82813 1.23629 -0.76455 1.37939 -0.83937 -2.84021 -0.43761 2.70799 1.74650 -1.39109 -2.48776 0.65784 0.12777 -3.07860 2.32769 -0.87867 -1.93439 1.14243 0.83235 -1.25874 2.94247 -1.38100 2.81109 0.72912 2.85698 0.76589 -1.31609 0.11041 -3.10641 -3.03526 0.03110 3.11361 -0.04959 -0.02397 3.09602 0.76964 -1.31874 2.93157 2.83581 0.74743 -1.28545 -1.40069 2.79411 0.76123 0.41155 -2.72947 2.54592 -0.59510 -1.69170 1.45047 -0.00324 3.13778 -3.08104 0.05998 -3.12457 -0.00192 -0.04547 3.07718 -0.27717 2.93846 1.81320 -1.25436 -2.43467 0.78096 3.12529 -0.01953 -0.01573 3.12263 -0.01593 3.14102 3.05218 -0.07404 -3.10542 0.00254 0.05819 -3.11704 -3.11978 -0.01423 0.03994 -3.13769 3.11258 -0.00545 -0.04441 3.12075 -3.12578 -0.04454 0.01895 3.10019 0.00392 3.12572 -3.10943 0.01236 -0.04114 -3.12011 3.13799 0.05902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.008984 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.705318e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 23 25 25 26 26 26 27 27 27 16 42 21 25 22 25 23 26 24 27 7 10 11 8 9 28 12 16 29 15 17 13 30 31 14 32 33 14 18 15 34 35 20 19 36 37 21 38 23 39 22 40 24 41 22 24 43 44 45 46 47 48 49 50 1.4777 0.9884 1.4244 1.4853 1.423 1.4865 1.4177 1.4814 1.4169 1.4814 1.4837 1.4809 1.4751 1.5871 1.5254 1.1049 1.5402 1.5435 1.1116 1.4225 1.4275 1.5419 1.1054 1.1172 1.53 1.106 1.1096 1.4223 1.4178 1.5258 1.1081 1.1079 1.4138 1.4276 1.1085 1.1074 1.3926 1.0943 1.4076 1.0961 1.3932 1.0943 1.4076 1.0965 1.41 1.424 1.1004 1.1076 1.1069 1.1049 1.1008 1.1067 1.1051 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 22 23 24 7 7 10 6 6 6 8 8 9 7 7 7 12 12 16 7 7 15 6 6 6 13 13 30 6 6 6 14 14 32 8 8 14 10 10 10 15 15 34 11 11 12 9 9 13 1 1 1 8 8 36 9 9 21 12 12 23 15 15 22 14 14 24 2 2 17 3 3 19 4 4 18 5 5 20 2 2 2 3 3 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 42 25 25 26 27 10 11 11 8 9 28 9 28 28 12 16 29 16 29 29 15 17 17 13 30 31 30 31 31 14 32 33 32 33 33 14 18 18 15 34 35 34 35 35 12 20 20 13 19 19 8 36 37 36 37 37 21 38 38 23 39 39 22 40 40 24 41 41 17 22 22 19 21 21 18 24 24 20 23 23 3 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.533 104.538 104.4962 114.4691 114.3377 112.3348 110.6446 115.8153 112.1089 110.2399 107.194 111.4219 106.5669 109.1128 112.2485 110.8099 107.5299 112.8114 107.6653 105.3435 120.4422 118.8184 120.7391 108.7716 108.385 113.004 109.6819 110.1373 106.8011 113.5059 108.8753 107.7107 110.0459 109.6554 106.8061 121.8098 119.8308 118.2584 113.143 108.2145 109.9062 108.0174 110.3662 106.9631 119.8144 120.3841 119.8015 120.9846 120.2487 118.6299 108.3824 109.8256 110.3432 109.5403 110.2989 108.4432 117.7307 120.2435 122.0138 121.9243 121.2967 116.7706 117.9735 120.9323 121.0883 121.5198 120.6809 117.799 128.0562 110.254 121.6654 128.0312 110.3362 121.6203 118.2801 122.2795 119.4066 118.6884 122.2745 118.9425 107.5654 109.0554 109.0443 109.0054 108.9389 113.0841 110.0968 110.9733 105.4767 109.7275 109.8817 110.6131 110.0613 110.9862 105.4772 109.773 109.8891 110.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 25 25 21 21 21 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 6 6 6 9 9 9 28 28 28 6 6 8 8 28 28 7 7 16 16 29 29 7 7 7 12 12 12 29 29 29 7 7 17 17 7 7 15 15 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 8 8 18 18 8 8 14 14 10 10 34 34 35 35 11 11 12 12 9 9 13 13 9 9 38 38 12 12 39 39 15 15 40 40 14 14 41 41 2 2 17 17 4 4 18 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 16 16 16 21 21 25 25 25 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 18 18 18 18 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 8 36 37 17 22 3 43 44 19 21 2 43 44 18 24 45 46 47 20 23 48 49 50 8 9 28 8 9 28 13 30 31 13 30 31 14 32 33 14 32 33 12 16 29 12 16 29 12 16 29 15 17 15 17 15 17 14 18 14 18 14 18 1 36 37 1 36 37 1 36 37 13 19 13 19 21 38 21 38 15 34 35 15 34 35 15 34 35 12 20 12 20 12 20 11 20 11 20 23 39 23 39 9 19 9 19 9 19 24 41 24 41 22 40 22 40 2 22 2 22 4 24 4 24 3 21 3 21 5 23 5 23 3 19 3 19 5 20 5 161.407 -78.9582 40.5363 -171.7998 9.994 -16.2012 -134.2828 101.7953 170.9396 -10.3302 16.3275 134.4414 -101.7371 -117.852 64.2775 63.9049 -57.776 -177.6015 -118.4428 65.1329 64.1807 -57.5422 -177.3349 -68.4605 56.2864 174.9325 62.6783 -172.5748 -53.9287 -67.0251 173.7779 55.6124 164.5006 45.3036 -72.862 -54.7856 -177.7239 66.8116 74.5138 -48.4244 -163.8889 -37.9444 -165.0722 80.2882 -162.0349 70.8373 -43.8023 79.0394 -48.0884 -162.7281 -25.0765 155.1581 100.063 -79.7024 -142.542 37.6925 7.3149 -176.4034 133.3636 -50.3547 -110.8376 65.4441 47.6715 -72.1421 168.5696 -79.1462 161.0403 41.752 163.6744 43.8609 -75.4274 6.3338 -177.9763 -173.9053 1.7846 178.3943 -2.8416 -1.3704 177.3937 44.104 -75.5505 167.9735 162.4869 42.8324 -73.6436 -80.2463 160.0992 43.6232 23.5863 -156.3802 145.8782 -34.0884 -96.9186 83.1148 -0.1858 179.781 -176.5238 3.443 -179.0223 -0.1099 -2.6095 176.3029 -15.8901 168.3517 103.8774 -71.8809 -139.5071 44.7347 179.0634 -1.1237 -0.9032 178.9097 -0.9189 179.9576 174.8715 -4.252 -177.8823 0.1404 3.3769 -178.6004 -178.7509 -0.8174 2.29 -179.7766 178.2929 -0.3088 -2.585 178.8132 -179.1019 -2.5565 1.0799 177.6253 0.2254 179.0508 -178.1152 0.7103 -2.349 -178.7645 179.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.22839999999974 AuxInfo=1/0/N:27,26,13,10,19,20,18,17,11,16,25,15,14,12,9,8,24,23,22,21,7,6,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOOONCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s6;s8;s10;s11s12;s9s13;s1s8;s9;s12;s15;s14;s2s17;s3s19s21;s4s18;s5s20s23;s2s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;s13;s16;s16;s17;s18;s19;s20;s1;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.867622 0.000000 7.403535 2.408834 0.000000 5.400928 10.364579 11.114257 0.000000 6.258994 11.292564 11.909832 2.779334 0.000000 4.116376 6.084106 6.347565 6.410090 6.088844 0.000000 2.961230 4.984184 5.652003 6.258097 6.501223 1.479065 0.000000 2.389253 5.624662 6.394213 4.931556 5.707536 2.548186 1.574643 0.000000 3.893528 3.684497 4.125844 7.471839 7.927294 2.460393 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5.931150 5.708293 9.702987 9.828306 8.027911 6.566404 9.037383 5.395437 11.691503 3.559353 6.963010 13.773992 13.583344 5.349394 3.993740 4.947330 0.000000 6.905149 11.915400 12.917386 2.440467 2.142065 7.494508 7.520936 6.485325 8.934727 7.980481 6.385318 5.055413 9.432320 4.991500 9.734568 6.771495 9.620141 4.124752 11.068740 3.973573 10.931475 11.583378 2.843483 2.712665 13.170014 2.972193 1.105072 7.493324 6.965973 8.085330 7.452976 6.674552 6.587074 10.077280 9.883154 7.811932 6.165759 9.248482 4.637108 11.770319 4.408048 7.038088 13.738170 13.786894 4.003374 2.709757 3.242746 1.809237 0.000000 8.202777 13.143356 14.007350 3.929812 2.068043 8.112252 8.433390 7.618535 9.905480 8.549265 6.834022 6.099481 10.073149 5.637031 10.590284 8.141035 10.735008 5.417083 11.978235 4.333524 12.066176 12.626642 4.068665 3.330713 14.349411 3.979047 1.100817 8.403775 8.106930 8.423310 8.135045 6.847069 7.017249 10.583916 10.521094 9.205990 7.678298 10.431750 6.116081 12.603776 4.326917 8.445434 14.999107 14.901745 4.929783 3.219761 4.306186 1.807045 1.813337 0.000000 0.4896436 0.0849516 0.0797805 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= 296 296 296 297 297 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 21736 NPrTT= 111321 LenC2= 17749 LenP2D= 55046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.83334032372 -1242.92389002966 -0.090549705944 -1243.14273259571 -0.218842566054 -1243.15508940549 -0.012356809778 -1243.19670019810 -0.041610792608 -1243.19898723633 -0.002287038229 -1243.19905255460 -0.000065318270 -1243.19907091016 -0.000018355558 -1243.19911875969 -0.000047849528 -1243.19911824938 0.000000510303 -1243.19911949769 -0.000001248310 -1243.19911969796 -0.000000200266 -1243.19911972110 -0.000000023145 -1243.19911972182 -0.000000000716 -1243.19911972191 -0.000000000086 -1243.19911972182 0.000000000090 -1243.19911972183 -0.000000000020 -1243.19911972 17 1.239296236899e+03 -7.921533043354e+03 2.930162980833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579995. IVT= 323906 IEndB= 323906 NGot= 2818572288 MDV= 1563919642 LenX= 1563919642 LenY= 1563819345 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16124587e-01 5.96647967e-01 -4.16919006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010335647 -0.008656125 0.034896841 -0.014599745 0.018303248 0.008882450 -0.023188468 0.000366516 -0.008343977 0.024159469 0.032552456 0.008225348 0.028639261 -0.021742707 -0.022648538 -0.001243871 -0.004411340 0.001625479 -0.008089764 -0.001255283 0.004490710 -0.001155484 0.005856461 0.000879506 0.009180632 -0.007821306 -0.005493502 -0.005816778 -0.003087609 -0.003408110 -0.001961703 -0.002710277 0.006456287 -0.005264503 -0.000680847 -0.001392566 0.000508992 -0.000253529 0.000165556 0.005223075 -0.003515867 0.002072479 0.010183501 0.001247225 0.004581338 -0.002695424 -0.004819989 -0.023973606 0.007344723 0.004922130 0.004392458 -0.009448745 -0.000632899 0.000287014 0.001594463 -0.006543827 -0.004103149 -0.009187382 -0.002109926 0.001883543 0.046236883 -0.003420137 0.014067346 0.029657716 -0.033297306 -0.014797109 -0.021891147 0.001491653 -0.003755801 -0.012008845 -0.006868898 0.013623344 -0.066464515 0.032563468 0.000186871 0.005539403 -0.004008157 -0.013406940 0.009211674 0.006970741 0.009920806 0.004997145 0.005263991 0.003589535 -0.005608998 0.001741513 -0.005544603 0.004273477 -0.003835551 0.003675948 0.006996456 0.006469888 -0.009212537 0.000909708 -0.005409374 -0.001157254 -0.003588518 0.001300252 0.007968411 -0.002281289 -0.005741155 0.001772296 -0.000880608 -0.003311196 -0.006842291 -0.014210122 -0.002666428 -0.006824038 0.005705839 0.002229363 -0.013669010 0.001933330 0.003588007 0.004839960 0.000036997 0.005798504 -0.002622023 -0.002240675 -0.004329829 -0.003953433 0.003392247 -0.004898542 0.001831090 0.001456228 0.012806091 0.011140019 -0.000605380 0.005302961 -0.005259857 -0.004468010 -0.002688669 0.005061326 -0.007520586 -0.001182645 -0.007076773 0.002437100 -0.008556301 -0.002434621 0.003531622 0.004825780 0.000491197 -0.003187592 -0.001023708 0.009648764 -0.000195440 0.009016130 0.001871722 0.004318006 -0.003136951 -0.002607908 0.066464515 0.011873437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1243.23740777492 -1243.23746617691 -0.000058401994 -1243.23764578952 -0.000179612605 -1243.23764444677 0.000001342748 -1243.23764693422 -0.000002487453 -1243.23764697191 -0.000000037681 -1243.23764706361 -0.000000091709 -1243.23764706688 -0.000000003263 -1243.23764706720 -0.000000000324 -1243.23764706721 -0.000000000007 -1243.23764706725 -0.000000000043 -1243.23764707 11 1.237323305524e+03 -7.856801731719e+03 2.899194588480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579995. IVT= 323906 IEndB= 323906 NGot= 2818572288 MDV= 1563919642 LenX= 1563919642 LenY= 1563819345 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803326 -18.802897 -18.778537 -18.778118 -18.762776 -13.984255 -10.011342 -9.960409 -9.959293 -9.955642 -9.955357 -9.946240 -9.938450 -9.938093 -9.924198 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AuxInfo=1/0/N:27,26,13,10,19,20,18,17,11,16,25,15,14,12,9,8,24,23,22,21,7,6,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOOONCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s6;s8;s10;s11s12;s9s13;s1s8;s9;s12;s15;s14;s2s17;s3s19s21;s4s18;s5s20s23;s2s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;s13;s16;s16;s17;s18;s19;s20;s1;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151625 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:27,26,13,10,19,20,18,17,11,16,25,15,14,12,9,8,24,23,22,21,7,6,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOOONCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s6;s8;s10;s11s12;s9s13;s1s8;s9;s12;s15;s14;s2s17;s3s19s21;s4s18;s5s20s23;s2s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;s13;s16;s16;s17;s18;s19;s20;s1;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10132.inp" -scrdir="/scratch/" chk=000151625-Freq.chk nprocshared=8 mem=21GB #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 000151625 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000043 0.050856 0.011957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.761874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2477.0461667123 316 740 316 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 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4.982473 1.475058 2.433196 2.994970 3.778866 2.504237 0.000000 3.166566 7.172613 7.918798 3.743565 4.273081 2.876906 2.596553 1.540232 3.916386 3.416481 2.555003 0.000000 5.725714 5.732340 5.068075 8.021036 8.036817 2.457599 2.984392 3.864447 2.566404 1.541860 3.806756 4.638059 0.000000 3.998359 7.913447 8.529626 4.253497 3.739621 2.513391 2.907499 2.589359 4.369839 3.193867 1.530044 1.422325 4.627049 0.000000 4.931387 4.212195 3.783127 8.227850 8.613537 2.821975 2.559108 3.507824 1.422510 2.560219 4.291071 4.702589 1.525818 5.013680 0.000000 1.477735 5.200897 6.472387 5.260172 6.568887 3.880818 2.577143 1.543501 3.162703 4.557071 4.266799 2.568678 5.092954 3.766886 4.351005 0.000000 3.354389 2.532551 3.645993 8.210796 8.970972 3.754620 2.542351 3.299648 1.427466 4.319371 4.913572 4.764785 3.877860 5.397162 2.477293 3.207144 0.000000 3.808728 8.068480 8.882574 2.425302 3.758192 4.266539 3.921590 2.560313 5.110167 4.603509 3.844327 1.417838 5.815055 2.437787 5.870781 3.064641 5.818494 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4.996120 2.110626 3.387867 3.972897 4.574085 2.675812 1.106047 3.401580 4.007579 2.173597 4.816290 5.326040 5.805002 4.554357 6.197804 2.711998 6.942277 7.108587 4.843159 4.088938 9.121318 6.804807 6.116007 3.623014 4.449874 2.342335 3.194967 0.000000 4.082488 7.424852 8.121036 6.268818 5.359377 2.098272 2.710134 3.461961 4.046283 3.411877 1.109572 3.120865 4.505105 2.171236 4.764990 4.444312 4.962285 4.381181 6.127629 3.021540 6.233591 6.725287 4.873069 4.310714 8.450436 7.174871 6.142333 2.397777 4.302640 3.590344 3.940215 1.778809 0.000000 6.356965 6.099960 5.315381 8.850669 8.572110 2.815905 3.574250 4.709814 3.158894 2.161772 4.066547 5.400704 1.108084 5.158203 2.145199 5.922472 4.374538 6.660575 2.893961 6.288196 4.735424 4.142531 7.567483 7.419065 6.339583 9.354159 9.767385 4.308617 4.533269 2.386279 3.074132 4.084190 4.623281 0.000000 6.525049 6.204299 5.201326 8.310344 8.458040 3.412732 3.893368 4.485094 3.388438 2.183546 4.660741 5.215113 1.107856 5.297533 2.175325 5.702688 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6.192270 2.187083 6.883028 5.860501 7.461635 3.893610 8.307319 1.096510 8.745134 9.112237 3.422233 2.150212 11.026682 5.116741 3.682533 5.004012 5.339550 4.418289 4.656653 2.546455 3.101055 6.492447 6.797389 6.833197 5.988862 7.404730 4.988103 8.865161 0.000000 0.988419 5.624020 7.439615 6.061933 7.222037 5.098837 3.806985 3.296449 4.420929 6.137081 5.200030 3.894490 6.671186 4.788848 5.804933 2.034056 4.010628 4.264813 6.674860 5.742711 5.168689 6.378004 5.330695 5.978314 7.083542 7.448934 7.348982 3.265549 4.120139 7.034422 6.015753 6.299719 4.940082 7.318452 7.438502 2.520622 2.299105 3.102410 4.138559 7.733405 6.575882 0.000000 7.307989 2.117614 2.118016 12.015655 13.221673 7.931356 6.914103 7.410082 5.493840 8.015084 9.258652 8.949526 6.927991 9.742369 5.500258 7.002675 4.464824 9.764253 4.466831 11.145230 3.136025 3.135673 11.163372 11.806111 1.100389 12.931247 13.938907 7.142516 7.157886 8.985865 8.182400 10.030552 9.365213 7.261546 7.127237 5.989752 7.765880 4.935376 9.442952 4.921838 11.842571 7.573594 0.000000 7.226999 2.122912 2.122600 12.293402 13.113499 7.415982 6.559478 7.419168 5.148950 7.653867 8.728270 8.909606 6.518365 9.466812 5.145271 7.187078 4.174469 9.928012 4.167440 10.877575 2.906262 2.903914 11.281494 11.720034 1.107647 13.256711 13.854384 6.643175 7.349734 8.530897 8.066503 9.427508 8.697677 6.591534 6.902918 6.335326 8.117687 4.665964 9.801165 4.644537 11.437819 7.602071 1.842148 0.000000 7.230185 11.022749 11.444976 2.132287 3.768773 6.983681 7.030544 5.713215 8.055593 6.737216 6.470653 4.615334 7.972720 5.065035 8.415549 6.295819 8.915817 3.470524 9.545038 4.596785 9.952801 10.231905 2.750075 3.513302 12.012726 1.106862 4.451288 7.565443 5.504223 6.900716 5.792095 6.710671 7.232421 8.848622 7.984814 6.999487 5.634412 8.922318 3.513713 10.008574 5.364406 7.569337 12.435743 12.827776 0.000000 7.662029 11.966667 12.513861 2.141763 2.424329 7.313334 7.537526 6.388809 8.778917 7.278806 6.456217 5.006473 8.687463 5.043343 9.233660 7.025049 9.687139 3.972235 10.493181 4.116543 10.855456 11.214797 2.716884 2.840729 13.034185 1.104883 2.959741 7.896016 6.449741 7.271433 6.515652 6.557912 7.074730 9.425439 8.847529 7.904501 6.425346 9.597744 4.376423 10.997642 4.633174 7.994350 13.555002 13.758403 1.808734 0.000000 7.857620 12.117617 12.797157 2.068049 3.925772 8.265899 8.194728 6.819586 9.317647 8.243031 7.580602 5.639968 9.529333 6.079693 9.858892 7.120893 10.039548 4.325159 11.016026 5.409981 11.144696 11.585387 3.332690 4.068268 13.220486 1.100831 3.989362 8.547505 6.795607 8.430268 7.361993 7.878802 8.165824 10.389646 9.639949 7.903411 6.297912 9.875589 4.285499 11.569623 6.119205 8.007553 13.611865 14.030245 1.807130 1.813559 0.000000 6.749133 11.830510 12.877479 3.790529 2.131692 7.045015 7.229286 6.531570 8.733356 7.747757 5.737179 5.091867 9.228195 4.613555 9.575141 6.926650 9.445258 4.621275 10.967688 3.480416 10.815177 11.498492 3.523670 2.748830 13.094987 4.457457 1.106671 7.022088 7.212796 7.750560 7.464411 5.931149 5.708292 9.702987 9.828306 8.027911 6.566404 9.037383 5.395437 11.691503 3.559353 6.963010 13.773992 13.583343 5.349394 3.993739 4.947330 0.000000 6.905149 11.915399 12.917385 2.440467 2.142066 7.494508 7.520935 6.485325 8.934727 7.980481 6.385319 5.055413 9.432320 4.991500 9.734568 6.771495 9.620141 4.124752 11.068740 3.973573 10.931475 11.583379 2.843483 2.712665 13.170014 2.972193 1.105072 7.493324 6.965973 8.085331 7.452976 6.674551 6.587074 10.077280 9.883155 7.811933 6.165758 9.248482 4.637108 11.770319 4.408049 7.038088 13.738170 13.786894 4.003373 2.709756 3.242746 1.809237 0.000000 8.202777 13.143356 14.007350 3.929812 2.068043 8.112252 8.433389 7.618534 9.905481 8.549265 6.834022 6.099481 10.073149 5.637031 10.590284 8.141034 10.735008 5.417083 11.978235 4.333524 12.066176 12.626642 4.068665 3.330713 14.349412 3.979048 1.100817 8.403775 8.106930 8.423310 8.135045 6.847068 7.017248 10.583916 10.521095 9.205990 7.678297 10.431750 6.116081 12.603777 4.326917 8.445433 14.999107 14.901745 4.929784 3.219761 4.306186 1.807045 1.813337 0.000000 C21H23NO5 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 0 346.22839999999974 AuxInfo=1/0/N:27,26,13,10,19,20,18,17,11,16,25,15,14,12,9,8,24,23,22,21,7,6,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOOONCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s6;s6;s8;s10;s11s12;s9s13;s1s8;s9;s12;s15;s14;s2s17;s3s19s21;s4s18;s5s20s23;s2s3;s4;s5;s7;s8;s10;s10;s11;s11;s13;s13;s16;s16;s17;s18;s19;s20;s1;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896436 0.0849516 0.0797805 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= 21736 NPrTT= 111321 LenC2= 17749 LenP2D= 55046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.90479066456 -1242.96923808710 -0.064447422547 -1243.17416026862 -0.204922181517 -1243.19141370574 -0.017253437115 -1243.23479871126 -0.043385005523 -1243.23742731862 -0.002628607360 -1243.23752178848 -0.000094469863 -1243.23754511001 -0.000023321522 -1243.23766542717 -0.000120317161 -1243.23766481388 0.000000613290 -1243.23766626295 -0.000001449073 -1243.23766646783 -0.000000204879 -1243.23766649650 -0.000000028668 -1243.23766649759 -0.000000001097 -1243.23766649770 -0.000000000109 -1243.23766649770 0.000000000005 -1243.23766650 16 1.237323168230e+03 -7.856801259566e+03 2.899194258126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579255. IVT= 323166 IEndB= 323166 NGot= 2818572288 MDV= 1563920382 LenX= 1563920382 LenY= 1563820085 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270270951. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 5.49D+02 9.42D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.71D+02 2.28D+00. 150 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 7.31D-01 6.97D-02. 150 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.79D-04 2.21D-03. 107 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 9.42D-08 2.17D-05. 11 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 6.93D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.98D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 721 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.296 13.392 220.117 -6.258 -0.865 176.800 550.303 34.643 433.853 -21.446 -1.293 332.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5317.100S Sat Sep 2 16:07:37 2017 -18.80333 -18.80289 -18.77854 -18.77812 -18.76278 -13.98427 -10.01134 -9.96041 -9.95929 -9.95565 -9.95537 -9.94624 -9.93845 -9.93809 -9.92419 -9.92003 -9.91628 -9.91191 -9.91051 -9.91032 -9.90746 -9.90678 -9.90486 -9.90248 -9.90168 -9.90095 -9.89565 -1.02000 -0.95989 -0.94030 -0.93595 -0.92734 -0.85029 -0.78330 -0.77461 -0.72462 -0.71514 -0.69215 -0.68674 -0.66545 -0.66210 -0.63281 -0.62855 -0.61555 -0.60184 -0.57338 -0.56002 -0.55792 -0.54905 -0.53560 -0.51851 -0.48915 -0.47031 -0.46605 -0.45807 -0.45736 -0.44792 -0.44420 -0.43682 -0.42589 -0.41477 -0.41087 -0.40776 -0.40624 -0.39705 -0.39505 -0.38842 -0.38351 -0.38094 -0.37607 -0.37357 -0.36683 -0.36433 -0.35553 -0.34319 -0.33978 -0.33924 -0.33198 -0.31896 -0.31812 -0.31530 -0.31367 -0.30766 -0.29823 -0.29594 -0.29096 -0.28432 -0.27675 -0.27377 -0.25198 -0.24390 -0.22483 -0.22239 -0.21066 -0.20452 -0.19352 -0.17463 -0.15780 -0.03775 -0.03246 -0.02912 -0.01976 0.03289 0.03433 0.03477 0.05798 0.05823 0.07656 0.07955 0.08193 0.09422 0.09926 0.10213 0.10483 0.10832 0.11165 0.11830 0.12179 0.12638 0.12967 0.13493 0.13576 0.14094 0.14950 0.15623 0.15876 0.16364 0.16539 0.16708 0.17178 0.17581 0.17812 0.17954 0.18183 0.18226 0.18582 0.19112 0.19825 0.20304 0.21042 0.21709 0.22169 0.22762 0.22964 0.23246 0.23919 0.24247 0.24937 0.25004 0.25172 0.25418 0.26099 0.26316 0.26854 0.28564 0.28895 0.29135 0.29191 0.29871 0.30432 0.30700 0.31364 0.31932 0.32494 0.33287 0.33798 0.34199 0.34469 0.35107 0.35646 0.35725 0.36231 0.36590 0.37178 0.37699 0.38480 0.39088 0.39341 0.39813 0.40479 0.41312 0.41970 0.42281 0.42412 0.42931 0.43520 0.43736 0.44401 0.45684 0.46046 0.46532 0.47024 0.47647 0.48602 0.48785 0.49253 0.50515 0.51049 0.53154 0.53761 0.54156 0.55283 0.56688 0.57752 0.58923 0.59790 0.60135 0.60432 0.61313 0.62186 0.62837 0.63864 0.64645 0.65536 0.67647 0.69989 0.70239 0.71895 0.73518 0.74121 0.74608 0.75979 0.77640 0.78371 0.79579 0.81379 0.82267 0.83321 0.84005 0.84470 0.85023 0.85427 0.86707 0.87170 0.87890 0.88544 0.89609 0.90574 0.92565 0.93851 0.94765 0.96002 0.96618 0.97763 0.98028 0.98527 0.99105 1.00713 1.01787 1.02990 1.03271 1.06780 1.06993 1.07378 1.07997 1.08185 1.10315 1.10463 1.11540 1.11977 1.12868 1.13405 1.13709 1.15130 1.15863 1.16301 1.16911 1.18141 1.18332 1.20114 1.20492 1.21461 1.23291 1.26287 1.27127 1.34082 1.35354 1.36517 1.40120 1.42563 1.46904 1.52059 1.54884 1.62602 1.70928 1.72918 1.75656 1.76909 1.78145 22.29473 22.37072 22.46458 22.51605 22.52497 22.53705 22.54806 22.58075 22.58612 22.59417 22.60998 22.64028 22.67890 22.69585 22.71348 22.72384 22.72855 22.74279 22.75074 22.81508 22.81788 31.58074 41.48270 41.53701 41.55495 41.55822 41.56846 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.469657 -0.268790 -0.267462 -0.302548 -0.301465 -0.090249 -0.271759 -0.241690 0.312687 -0.411538 -0.611187 0.404364 -0.537291 0.304067 0.301678 -0.421908 -0.550792 -0.553328 -0.512185 -0.568729 0.170354 0.161217 0.179076 0.197235 -0.206401 -0.530868 -0.530112 0.310661 0.243783 0.212328 0.203448 0.229652 0.243410 0.233769 0.209061 0.233039 0.217524 0.299923 0.244865 0.255068 0.255194 0.354742 0.237538 0.227929 0.220340 0.254037 0.227833 0.222581 0.252574 0.227980 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.114915 -0.268790 -0.267462 -0.302548 -0.301465 -0.090249 0.038903 0.002094 0.312687 0.004238 -0.138126 0.404364 -0.094461 0.304067 0.301678 0.028654 -0.250869 -0.308463 -0.257117 -0.313535 0.170354 0.161217 0.179076 0.197235 0.259066 0.171343 0.173023 0.00000 5.16741238e-01 -4.70866272e-01 3.85431227e-01 3.63295617e+02 1.33922471e+01 2.20116816e+02 -6.25784623e+00 -8.64528445e-01 1.76800391e+02 -8.6521 -3.4721 -0.0006 -0.0003 0.0006 4.5997 20.1110 42.1804 45.0088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9400 42.1479 44.9972 60.3323 71.8380 84.0977 103.3892 106.1254 136.0933 138.8427 148.2241 152.9239 171.4560 177.5038 194.6364 198.6352 207.0979 225.4737 233.3646 248.1046 264.5472 274.1042 294.1657 323.2226 351.3086 358.8854 371.7250 397.6870 415.5107 421.8499 425.2215 462.7992 491.9716 494.4785 513.7975 532.5917 557.6345 598.3021 619.0021 648.8714 661.7627 675.5644 689.8123 701.9544 718.4456 722.7064 733.6672 739.3357 772.1070 781.5783 798.1685 830.9352 845.2665 869.0478 874.6270 881.1163 892.0095 912.1373 919.6820 929.6987 954.5760 956.1409 970.6446 974.3380 999.8180 1017.3728 1032.3411 1036.2681 1057.9931 1074.1980 1083.5622 1113.4341 1114.6185 1122.3015 1126.1800 1132.4354 1146.7249 1149.2674 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