Gaussian 09 GINC-KIMIK2032 CBGUSER 000218720 EM64L-G09RevD.01 28-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 276.2047999999998 0 1 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1788.inp" -scrdir="/scratch/" chk=000218720.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 000218720 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 9 17 14 10 11 12 14 18 48 6 7 23 24 8 25 26 9 27 28 13 29 30 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 47 19 20 21 22 21 49 22 50 51 52 1.4618 1.3773 1.2204 1.4933 1.5037 1.5009 1.3966 1.4333 1.029 1.5345 1.532 1.1077 1.1077 1.5352 1.1072 1.1073 1.5274 1.1091 1.1091 1.5269 1.1077 1.1077 1.1026 1.1026 1.5331 1.1141 1.116 1.5282 1.1113 1.1145 1.5285 1.1114 1.1146 1.096 1.096 1.0958 1.0958 1.096 1.0983 1.0981 1.0963 1.0956 1.4117 1.399 1.4154 1.4037 1.3871 1.088 1.3973 1.0855 1.0889 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 11 14 14 18 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 13 13 29 1 1 1 7 7 31 3 3 3 14 14 33 3 3 3 15 15 35 3 3 3 16 16 37 8 8 8 39 39 40 2 2 4 11 11 11 42 42 43 12 12 12 45 45 46 1 1 19 4 4 21 17 17 21 17 17 22 18 18 19 18 18 20 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 17 11 12 12 18 48 48 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 4 10 10 42 43 44 43 44 44 45 46 47 46 47 47 19 20 20 21 22 22 21 49 49 22 50 50 19 51 51 20 52 52 117.9113 110.4566 111.4142 111.7354 125.8973 117.5816 116.1633 111.1522 109.7695 109.7696 110.0279 110.0284 105.9617 111.4436 109.9883 109.9882 109.7951 109.7948 105.67 110.999 110.7946 110.794 109.499 109.4958 105.0878 111.6461 109.9007 109.9009 109.6889 109.6893 105.85 102.6395 108.6352 108.6342 112.8907 112.8907 110.6984 111.0434 114.1951 110.0561 107.8835 107.5203 105.8097 109.8434 112.7278 108.3299 110.3212 109.0456 106.4423 110.2405 112.7434 107.7434 110.2764 109.1249 106.5593 111.6434 111.6429 111.1799 107.3574 107.3921 107.3916 123.6571 120.5124 115.7605 110.834 112.2046 111.1081 107.7982 107.6523 107.0319 111.1259 112.2235 110.9193 107.0346 107.6916 107.627 112.7147 125.7964 121.4889 117.2732 122.5513 120.1709 119.0732 119.3342 121.5926 119.0812 121.7138 119.2051 120.0524 120.4101 119.5375 120.1333 120.218 119.6485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 18 18 48 48 14 14 48 48 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 33 33 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 20 20 1 1 19 19 4 4 22 22 4 4 21 21 17 17 49 49 17 17 50 50 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 31 32 19 20 14 33 34 14 33 34 15 35 36 15 35 36 16 37 38 16 37 38 2 10 2 10 21 22 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 39 40 41 39 40 41 39 40 41 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 18 51 18 51 18 52 18 52 179.9875 -60.2561 60.2316 -179.9842 0.0476 -79.1222 43.1254 161.9414 156.0684 -81.6839 37.1321 160.7957 -75.7378 41.7819 -74.5783 48.8882 166.4079 -72.6348 51.0807 168.3778 163.2751 -73.0094 44.2877 -2.5097 -179.4709 -175.3517 7.687 -174.701 6.0797 -1.7693 179.0114 -179.9913 58.0011 -57.984 -58.0342 179.9582 63.9731 58.0509 -63.9568 -179.9419 -179.9904 -58.1055 58.1291 58.2028 -179.9122 -63.6776 -58.1832 63.7018 179.9363 179.9978 58.049 -58.0527 -57.883 -179.8318 64.0666 57.8788 -64.07 179.8284 -179.9545 63.2918 -63.2019 57.4075 -59.3462 174.1601 -57.3194 -174.0732 59.4331 60.0891 -60.0933 179.9984 -177.8401 61.9775 -57.9308 -61.9823 177.8354 57.9271 146.3548 -36.581 20.5116 -162.4243 -93.1958 83.8684 -172.1877 67.2431 -52.5383 62.9472 -57.622 -177.4035 -53.6144 -174.1836 66.0349 -52.642 67.168 -172.409 -177.7763 -57.9663 62.4566 65.4995 -174.6905 -54.2676 -179.9704 -0.0005 -0.0007 179.9692 -179.9784 0.0384 0.056 -179.9272 -179.0922 0.8748 0.1466 -179.8863 179.1067 -1.0499 -0.0907 179.7527 -0.1001 179.9326 179.9307 -0.0367 -0.0095 -179.8538 179.9741 0.1299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 13143 LenP2D= 40178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.06D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00269 0.00302 0.00311 0.00345 0.00381 0.00406 0.00409 0.00412 0.00560 0.00779 0.00800 0.01174 0.01440 0.01737 0.01793 0.01868 0.01933 0.02036 0.02051 0.02072 0.02096 0.02110 0.02142 0.02153 0.03332 0.03423 0.03486 0.03490 0.03591 0.03767 0.04219 0.04441 0.04772 0.04802 0.04810 0.04830 0.04901 0.05363 0.05394 0.05426 0.05457 0.05473 0.05488 0.05561 0.05618 0.05666 0.05794 0.06294 0.08242 0.08352 0.08388 0.08410 0.09394 0.09551 0.10052 0.11029 0.12147 0.12217 0.12245 0.12270 0.12893 0.12938 0.13490 0.14480 0.14601 0.15730 0.15841 0.15986 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16019 0.16042 0.16065 0.16119 0.17697 0.19683 0.21050 0.21882 0.21901 0.21917 0.22013 0.22104 0.22722 0.22930 0.23097 0.23634 0.24137 0.24479 0.25279 0.25520 0.25727 0.26967 0.28944 0.29029 0.29475 0.29564 0.29642 0.29685 0.29817 0.30656 0.31936 0.32099 0.32121 0.32263 0.32328 0.32416 0.32589 0.32691 0.32752 0.32845 0.32846 0.32847 0.32854 0.32891 0.32901 0.33333 0.33361 0.33429 0.33614 0.33901 0.33929 0.34093 0.34126 0.34142 0.34148 0.34176 0.34283 0.34501 0.34922 0.35042 0.35280 0.35969 0.37176 0.37576 0.40483 0.41066 0.42492 0.44077 0.44628 0.44979 0.45909 0.48227 0.48981 0.53103 0.85527 RFO step: Lambda=-2.55900834D-08. 1 2 0.00102268 0.00000073 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.78563 2.65661 2.40035 2.81026 2.82899 2.82163 2.60736 2.68204 1.96329 2.92050 2.92157 2.09802 2.09813 2.92091 2.09748 2.09751 2.89146 2.09194 2.09193 2.91786 2.09623 2.09624 2.09886 2.09893 2.92504 2.10002 2.08899 2.90915 2.11032 2.09000 2.90950 2.11078 2.08687 2.09079 2.09084 2.08915 2.08876 2.08731 2.08762 2.08661 2.08799 2.08915 2.67875 2.67679 2.68930 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2.09750 2.89145 2.09194 2.09192 2.91789 2.09622 2.09624 2.09887 2.09892 2.92491 2.10002 2.08900 2.90917 2.11033 2.09002 2.90951 2.11074 2.08688 2.09079 2.09084 2.08914 2.08877 2.08732 2.08761 2.08659 2.08800 2.08918 2.67874 2.67679 2.68931 2.68016 2.65322 2.06768 2.66863 2.06741 2.07349 2.06420 2.05226 1.94218 1.98149 1.97828 2.25691 1.93141 2.09482 1.96788 1.90507 1.90450 1.91316 1.91382 1.85602 1.97623 1.90757 1.90806 1.90672 1.90677 1.85454 1.95743 1.92015 1.91961 1.89967 1.89931 1.86519 1.97068 1.90569 1.90553 1.91184 1.91176 1.85473 1.87056 1.91300 1.91247 1.93669 1.93701 1.89402 1.96900 1.97589 1.91624 1.87267 1.86230 1.86116 1.97941 1.93127 1.86894 1.92095 1.89660 1.86187 1.96991 1.93502 1.87746 1.92034 1.89662 1.86030 1.93690 1.93720 1.94626 1.87801 1.88141 1.88128 2.21042 2.11788 1.95434 1.91914 1.96250 1.92931 1.87547 1.88828 1.88680 1.92825 1.95737 1.92356 1.88328 1.89349 1.87582 2.01619 2.17988 2.08711 2.05910 2.14537 2.07871 2.09527 2.07229 2.11563 2.10103 2.11230 2.06986 2.10712 2.09055 2.08551 2.09713 2.07731 2.10874 -3.13967 -1.03643 1.04020 -3.13439 0.00739 -1.52271 0.60828 2.68588 2.50365 -1.64854 0.42906 2.75389 -1.36085 0.66186 -1.27078 0.89767 2.92038 -1.27654 0.88691 2.91463 2.76827 -1.35147 0.67625 0.00729 -3.09901 -3.12410 0.05279 -3.12930 0.01552 0.00126 -3.13710 -3.13664 1.01673 -1.00642 -1.00605 -3.13586 1.12417 1.01551 -1.11430 -3.13746 -3.13192 -1.01492 1.03509 1.02523 -3.14095 -1.09094 -1.00615 1.11085 -3.12232 -3.13664 1.01530 -1.00562 -1.00636 -3.13760 1.12466 1.01560 -1.11564 -3.13656 -3.13118 1.06389 -1.04354 1.02327 -1.06484 3.11092 -1.00338 -3.09149 1.08426 1.04448 -1.04302 -3.14088 -3.11092 1.08477 -1.01309 -1.08304 3.11264 1.01479 2.88452 -0.29023 0.69646 -2.47829 -1.29296 1.81547 -3.09117 1.10303 -1.00742 1.01797 -1.07102 3.10172 -1.01497 -3.10395 1.06878 -1.03972 1.06203 -3.13209 3.07197 -1.10948 0.97960 1.04124 -3.14020 -1.05113 3.14116 0.00042 -0.00060 -3.14134 -3.14119 -0.00026 0.00060 3.14152 -3.13737 0.00101 0.00112 3.13950 3.13720 -0.00481 -0.00112 3.14005 -0.00026 -3.13865 3.14046 0.00207 0.00027 -3.14089 -3.14067 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004204 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 9 17 14 10 11 12 14 18 48 6 7 23 24 8 25 26 9 27 28 13 29 30 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 47 19 20 21 22 21 49 22 50 51 52 1.4741 1.4058 1.2702 1.4871 1.497 1.4931 1.3798 1.4193 1.0389 1.5455 1.546 1.1102 1.1103 1.5457 1.1099 1.11 1.5301 1.107 1.107 1.5441 1.1093 1.1093 1.1107 1.1107 1.5479 1.1113 1.1054 1.5395 1.1167 1.106 1.5396 1.117 1.1043 1.1064 1.1064 1.1055 1.1053 1.1046 1.1047 1.1042 1.1049 1.1055 1.4175 1.4165 1.4231 1.4183 1.404 1.0942 1.4122 1.094 1.0972 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 10 11 14 14 18 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 13 13 29 1 1 1 7 7 31 3 3 3 14 14 33 3 3 3 15 15 35 3 3 3 16 16 37 8 8 8 39 39 40 2 2 4 11 11 11 42 42 43 12 12 12 45 45 46 1 1 19 4 4 21 17 17 21 17 17 22 18 18 19 18 18 20 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 17 11 12 12 18 48 48 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 4 10 10 42 43 44 43 44 44 45 46 47 46 47 47 19 20 20 21 22 22 21 49 49 22 50 50 19 51 51 20 52 52 117.5858 111.2792 113.5395 113.349 129.3091 110.6605 120.0279 112.7511 109.1531 109.1187 109.6163 109.6547 106.3414 113.2298 109.296 109.3241 109.2459 109.2505 106.2568 112.153 110.0175 109.9866 108.8433 108.8202 106.8663 112.9121 109.1875 109.1788 109.5407 109.5355 106.2677 107.1733 109.606 109.578 110.9664 110.9816 108.5195 112.8208 113.202 109.8038 107.2915 106.7019 106.6327 113.4116 110.6507 107.0769 110.0666 108.668 106.6815 112.8701 110.8721 107.5701 110.029 108.6627 106.5852 110.9769 110.9943 111.5125 107.6017 107.7965 107.7889 126.6484 121.3452 111.9755 109.9577 112.4453 110.5397 107.4556 108.1909 108.1067 110.4812 112.1485 110.2141 107.9027 108.4878 107.4769 115.5191 124.8976 119.5832 117.977 122.9198 119.103 120.0498 118.7322 121.218 120.3796 121.0246 118.5957 120.7284 119.7799 119.4915 120.1559 119.0232 120.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 18 18 48 48 14 14 48 48 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 33 33 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 20 20 1 1 19 19 4 4 22 22 4 4 21 21 17 17 49 49 17 17 50 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 9 9 9 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 31 32 19 20 14 33 34 14 33 34 15 35 36 15 35 36 16 37 38 16 37 38 2 10 2 10 21 22 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 39 40 41 39 40 41 39 40 41 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 18 51 18 51 18 52 18 -179.8563 -59.349 59.634 -179.6339 0.3782 -87.2784 34.8096 153.845 143.4055 -94.5065 24.5289 157.7936 -77.9601 37.9326 -72.7896 51.4567 167.3494 -73.1682 50.7949 166.9737 158.5728 -77.4642 38.7147 0.4101 -177.5728 -179.0013 3.0159 -179.3164 0.8651 0.0475 -179.771 -179.72 58.2523 -57.666 -57.645 -179.6727 64.409 58.1806 -63.8472 -179.7654 -179.4428 -58.146 59.3113 58.7436 -179.9596 -62.5022 -57.6458 63.651 -178.8917 -179.7114 58.177 -57.6128 -57.6557 -179.7673 64.4429 58.1935 -63.9181 -179.7079 -179.3895 60.9715 -59.776 58.6413 -60.9977 178.2548 -57.4754 -177.1143 62.1382 59.842 -59.7632 -179.9617 -178.2451 62.1497 -58.0488 -62.0561 178.3387 58.1402 165.2733 -16.6216 39.9171 -141.9778 -74.0615 104.0437 -177.0723 63.2382 -57.6835 58.3649 -61.3246 177.7538 -58.1217 -177.8113 61.2671 -59.5725 60.8468 -179.4566 176.0017 -63.579 56.1176 59.6549 -179.9258 -60.2292 179.9755 0.0205 -0.0358 -179.9909 -179.9759 -0.013 0.0366 179.9995 -179.76 0.0576 0.0657 179.8833 179.7519 -0.2749 -0.0646 179.9085 -0.0155 -179.8336 179.9384 0.1203 0.0141 -179.9586 -179.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9518914 0.0605045 0.0596781 -9.94737 -9.94382 -9.93609 -9.92679 -9.92562 -9.92345 -9.90002 -9.89307 -9.89295 -9.88947 -9.88861 -9.88768 -9.88745 -9.88518 -9.88452 -9.88393 -9.87373 -0.96739 -0.96705 -0.85198 -0.83804 -0.76779 -0.73276 -0.70231 -0.69529 -0.68644 -0.67777 -0.66267 -0.63640 -0.61781 -0.58208 -0.56561 -0.56491 -0.53887 -0.52416 -0.52320 -0.51484 -0.50339 -0.48127 -0.46569 -0.44561 -0.43829 -0.43406 -0.41249 -0.41154 -0.41034 -0.39635 -0.39403 -0.38695 -0.38206 -0.37876 -0.37175 -0.36742 -0.36292 -0.35722 -0.34763 -0.34456 -0.34116 -0.33640 -0.33471 -0.33018 -0.32031 -0.31864 -0.31398 -0.31135 -0.31004 -0.29981 -0.29287 -0.28822 -0.28627 -0.27997 -0.27537 -0.27443 -0.26363 -0.23372 -0.22228 -0.19985 -0.18049 -0.16576 -0.03070 -0.02803 0.01536 0.06165 0.07211 0.07941 0.08201 0.08669 0.09024 0.09146 0.09696 0.10152 0.10806 0.11374 0.11554 0.11790 0.12371 0.13788 0.14075 0.14199 0.14578 0.14718 0.15062 0.15305 0.15977 0.16304 0.16662 0.17116 0.17189 0.17529 0.18020 0.18358 0.18409 0.18903 0.19016 0.19280 0.19540 0.20118 0.20224 0.20562 0.21017 0.21508 0.22184 0.22429 0.22880 0.23450 0.24165 0.24526 0.24579 0.25994 0.26546 0.26714 0.27165 0.27413 0.28034 0.28299 0.28656 0.29496 0.29973 0.30433 0.30663 0.30885 0.31145 0.31822 0.31968 0.32665 0.32856 0.33261 0.34195 0.34690 0.34987 0.35750 0.35982 0.36284 0.37424 0.37642 0.38385 0.38541 0.38930 0.40571 0.40693 0.40934 0.42132 0.42482 0.42916 0.44117 0.44674 0.45038 0.45578 0.45710 0.46223 0.47055 0.48503 0.49964 0.50040 0.50262 0.50547 0.51100 0.52546 0.54030 0.54910 0.55159 0.56820 0.58920 0.61795 0.63000 0.64196 0.65023 0.66426 0.67258 0.69383 0.72449 0.73740 0.75572 0.76585 0.79872 0.82012 0.83863 0.84484 0.85836 0.86553 0.88476 0.88982 0.90304 0.91335 0.92641 0.93206 0.94190 0.94669 0.95894 0.97172 0.97537 0.99269 0.99298 0.99635 1.00035 1.00644 1.01655 1.02474 1.04869 1.05906 1.06999 1.07651 1.08391 1.08527 1.09291 1.09912 1.10223 1.11401 1.12533 1.13821 1.14504 1.15507 1.15772 1.18028 1.19014 1.20036 1.20955 1.21051 1.22157 1.24411 1.25349 1.29772 1.30820 1.35695 1.37111 1.37668 1.41296 1.44621 1.48774 1.50601 1.51935 1.73138 1.84708 22.30430 22.45428 22.49336 22.50948 22.55390 22.55735 22.56636 22.58603 22.60598 22.63102 22.64261 22.64491 22.65215 22.65710 22.68078 22.68838 22.74059 22.80657 31.52040 31.52999 41.57416 41.59082 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 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0.55258 -0.84026 -1.48980 -0.05199 -0.73129 0.09490 0.84629 2.39575 -0.56829 -0.85152 -0.14952 -0.88381 -0.44760 -0.46561 -0.46885 0.06362 -0.29964 -0.57838 -0.43690 -0.86641 -0.13596 0.06550 0.06557 -0.04602 -0.46275 -0.09593 -0.05180 0.14659 0.57182 1.03393 -0.54417 0.12984 -0.96983 0.41148 -0.23730 0.45595 0.76084 0.20478 -1.50505 -0.75316 -0.46030 -0.17822 -0.06041 -0.10530 -0.41365 -0.12466 0.08661 0.38217 -0.78899 0.00132 -0.00425 -0.39041 -0.52456 -0.08092 0.17561 -1.48885 -0.00897 -0.53332 2.24098 -0.04717 -0.68551 1.86327 0.12748 1.15710 0.13253 -1.14744 -1.67262 -1.15030 -0.66834 -1.43902 -0.17154 -0.39047 -0.05195 -0.04346 -0.02980 -0.00394 0.04085 -0.00394 0.08123 -0.12198 0.03491 -0.00470 -0.01266 -0.05462 0.02718 -0.01909 0.02148 -0.02651 -0.01364 0.06581 -0.02734 -0.02050 0.00297 -0.04447 -0.00002 -0.00008 -0.00007 -0.00001 -0.00003 0.00002 0.00002 -0.00057 -0.00002 -0.00004 0.00001 -0.00012 -0.00005 -0.00028 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 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-0.00265 -0.05776 0.02280 -0.00855 -0.03883 -0.02493 0.03050 -0.00606 -0.02737 -0.07372 -0.01870 0.03268 0.02502 0.02327 -0.02374 -0.03427 0.02569 0.00070 -0.03010 0.02169 -0.03953 0.06436 -0.04983 0.07932 -0.00952 0.03346 -0.00410 0.00994 -0.04095 -0.05227 0.02781 -0.00379 0.04044 -0.01753 -0.04579 -0.04638 -0.03370 -0.03388 0.00618 0.01480 0.00070 0.00827 0.01252 0.02738 0.04237 -0.01188 0.02751 -0.01695 0.01675 0.03910 0.03271 0.01711 0.06894 -0.05061 -0.06565 -0.05212 -0.02009 0.04933 -0.02477 0.04246 -0.02362 -0.11369 -0.10190 0.00230 -0.03404 0.02129 0.02383 0.07980 0.03909 0.06902 -0.01944 -0.04780 0.02086 -0.15930 -0.09909 0.16777 -0.24597 -0.17795 -0.09472 -0.01173 -0.04301 -0.10677 0.09887 0.04241 0.19284 0.17584 -0.15437 -0.18452 -0.01203 -0.01107 -0.08818 0.00103 -0.05518 -0.00474 0.25558 0.04703 0.12814 -0.00559 -0.00885 -0.01615 0.04711 0.01822 -0.02873 -0.23866 0.00878 0.08776 0.11230 0.02952 -0.17052 -0.41205 0.33618 0.34941 0.56366 -0.84252 0.21009 0.45146 0.16071 0.50458 0.41458 0.16743 0.02390 0.00109 0.00195 -0.00118 -0.00921 -0.00413 -0.01670 -0.00592 -0.00060 0.00108 0.00163 0.00799 -0.00040 -0.00037 0.00005 -0.00014 0.00154 -0.01330 0.00183 0.00324 0.01009 0.00585 0.00085 0.00051 0.00067 0.00018 0.00116 -0.00024 -0.00069 0.00394 -0.00001 0.00039 -0.00015 -0.00075 -0.00106 0.00170 0.00001 0.00018 0.00214 0.00024 0.00009 0.00012 -0.00007 0.00006 -0.01818 -0.01595 0.00776 -0.00622 -0.00724 -0.00137 0.00212 0.00017 -0.00349 -0.01159 0.00745 0.00519 -0.00908 -0.00789 -0.00813 -0.00783 -0.00369 0.00577 0.00748 0.00315 -0.01619 0.01069 -0.00627 0.02284 0.00005 -0.00082 -0.01539 -0.00053 -0.01365 0.02971 -0.02311 -0.06420 -0.01253 -0.02098 0.01730 0.10246 0.01300 -0.00784 0.05323 0.02109 -0.03015 -0.00603 -0.02357 -0.01708 -0.00533 0.00457 -0.00189 -0.06704 -0.01606 -0.00750 -0.00550 0.00728 -0.00161 -0.00359 -0.09627 -0.00067 0.04793 0.00039 0.00172 -0.03839 0.01601 0.00019 0.01573 0.00550 0.01660 -0.06335 -0.13860 0.00948 0.12188 0.08298 -0.13760 0.01329 -0.41775 0.05557 0.05973 -0.08912 0.05320 0.03022 -0.06959 -0.32560 -0.00275 0.10489 0.09038 -0.04524 -0.07533 0.03403 -0.02743 -0.18694 -0.07222 -0.36071 0.27171 0.00516 -0.07480 0.00160 -0.11090 0.18933 -0.06522 -0.09843 0.00077 0.11299 -0.19976 0.14487 0.04607 0.07165 -0.00090 0.23722 -0.17530 -0.58664 -0.21227 -0.12548 -0.41638 -0.16009 0.21907 -0.13954 0.30011 -0.05565 0.00967 -0.89194 0.15691 -0.03592 -0.32993 -0.08537 -0.00397 -0.08841 -0.01816 -1.06275 -0.10572 0.54963 0.55148 0.39449 -0.53111 -0.62385 0.70302 0.18923 -0.58038 1.09711 -0.93840 0.15727 -0.83181 0.89673 -0.59053 0.67393 -0.04853 0.14213 -0.94228 -0.87692 1.01658 0.02191 0.54824 0.23983 0.09209 -0.44555 -0.20316 0.01762 0.08299 0.25067 0.00425 -0.18676 -0.35382 -0.26543 0.26730 -0.37178 0.16287 -0.90087 -0.60693 -0.10029 -0.69785 -0.65448 0.07875 -2.23942 -2.24408 -0.35177 0.08239 1.00874 -0.27248 1.57681 0.67542 0.21010 0.15298 -0.00483 0.20162 0.13569 0.05800 0.04137 0.12178 -0.01155 -0.28555 -0.05786 0.07322 0.14489 -0.19209 0.14142 0.49658 0.08035 0.31527 0.01436 0.21360 -0.00364 0.20607 0.06045 -0.36290 -0.27700 1.64631 0.72183 0.57466 0.27261 0.26308 0.03137 0.13292 0.09365 -0.57769 -0.52800 0.26360 0.03068 0.17765 -0.56885 -0.80299 -0.47623 0.40075 0.43368 0.02375 0.64400 -0.75874 0.04365 0.49009 1.34005 -1.04065 -0.93909 -1.74964 2.81599 -0.66757 -1.66411 -0.66764 -1.74527 -1.51367 -1.25766 -0.11642 -0.04111 0.00749 0.01961 0.06834 0.04536 0.11405 0.13314 -0.00884 0.01981 -0.00442 -0.07021 0.00136 0.01829 0.00004 -0.00251 -0.04403 0.04287 -0.02508 -0.02737 -0.04289 -0.10070 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 24 H 1S 2S 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 1 -1.4512 -0.6596 -1.4922 2.1835 -99.4894 -136.2486 -140.9188 5.8553 8.1712 -2.7339 26.0629 -10.6964 -15.3665 5.8553 8.1712 -2.7339 -162.9139 -125.7331 -106.5806 -2.6098 -35.8875 -13.6629 13.1826 -58.4914 -37.4504 14.0080 -21405.0604 -868.6770 -1135.8351 -178.3969 452.7264 -205.8840 -63.0347 504.9817 -86.9753 -3840.9914 -3959.8759 -336.4426 -72.3437 173.4957 -14.8525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8766935 0.0608311 0.0594841 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= 252 253 253 253 253 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 13132 LenP2D= 40122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 253 254 254 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.056933212250 -962.128791990412 -0.071858778161 -962.417772011129 -0.288980020718 -959.805427886126 2.612344125003 -962.190806285948 -2.385378399822 -962.551885356561 -0.361079070613 -962.568315674928 -0.016430318367 -962.570410675743 -0.002095000815 -962.571182131608 -0.000771455865 -962.571197506210 -0.000015374602 -962.571083793058 0.000113713153 -962.571083358386 0.000000434672 -962.571084344138 -0.000000985752 -962.571084377381 -0.000000033243 -962.571084433618 -0.000000056237 -962.571084438089 -0.000000004471 -962.571084438234 -0.000000000145 -962.571084438233 0.000000000001 -962.571084438 18 9.582935527832e+02 -5.620340003375e+03 2.009707073061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70956052e-01 -2.59517260e-01 -5.87084093e-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 51 52 8 8 7 7 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 1 0.008235233 -0.001232097 -0.003576470 0.030244220 0.037851447 0.052257496 -0.009994733 0.005532103 0.010617440 0.001730246 0.001830330 -0.002421574 0.000747733 -0.002129854 -0.003770748 0.000861167 0.002757146 0.004583391 0.000959697 0.002898208 0.004770761 0.000998783 -0.000070517 -0.000204452 0.000159995 -0.008588086 -0.014727720 -0.002666979 -0.007898602 -0.005278935 0.010741397 -0.004501196 -0.001722731 0.004606090 -0.000254143 -0.011044429 0.005959904 0.001545020 0.001613501 -0.024755615 -0.033921029 -0.043204092 0.000799176 0.002480397 -0.003941991 -0.001594115 -0.003561468 -0.001171908 -0.001113509 -0.006244266 -0.010505032 -0.018999292 -0.002313391 0.001822998 -0.000589660 0.000488077 0.000854871 0.003401971 0.000596556 -0.000045606 -0.005798492 -0.000591757 0.000069350 -0.003270350 0.007628134 0.014395074 0.000582045 -0.001345252 0.000901828 0.000313009 0.001516575 -0.000751604 -0.000292186 0.001829845 -0.000869837 0.000051491 -0.001688837 0.001162654 -0.000995224 0.002212955 0.002595445 -0.000875112 0.001008143 0.003298670 -0.000802427 -0.001114160 0.000521971 -0.001006328 0.000908700 -0.000635883 0.002853239 0.004594407 0.002934143 0.003330744 0.000728411 0.005171490 0.001746754 0.001158208 -0.002350199 0.001286392 0.004255576 -0.004723231 -0.002656769 -0.000606957 0.003085177 -0.003443456 -0.004270800 -0.000407928 -0.000619000 0.002658176 0.002914385 0.003048312 -0.001368671 0.005636950 -0.000946412 0.002981382 -0.006005721 0.000016803 -0.006786289 -0.000377811 0.006050529 0.002144355 0.002698744 -0.001009587 0.006058547 -0.002460400 -0.005442262 -0.001120655 -0.001842889 0.004190864 -0.001826227 0.000587451 0.002428970 0.000577888 -0.004063478 0.000590297 -0.001612433 0.005426146 -0.005959341 -0.003156360 0.000295899 -0.004865848 0.003979271 0.005068891 0.002473024 -0.001182355 -0.002510622 0.003741274 0.002230395 0.003210228 -0.004526069 -0.002149723 -0.002786447 0.000073406 -0.002915128 -0.005093216 0.052257496 0.008591553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.586325620172 -962.586333819274 -0.000008199102 -962.586333400639 0.000000418635 -962.586333880566 -0.000000479927 -962.586333884395 -0.000000003829 -962.586333886165 -0.000000001770 -962.586333886297 -0.000000000132 -962.586333886312 -0.000000000015 -962.586333886 8 9.575977162599e+02 -5.602626613724e+03 2.001152692402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.780349 -18.725644 -14.023149 -14.009889 -9.991189 -9.953226 -9.946528 -9.940290 -9.931817 -9.931459 -9.931298 -9.904420 -9.898682 -9.898615 -9.894750 -9.893582 -9.893551 -9.893357 -9.892754 -9.888720 -9.888099 -9.879282 -0.955913 -0.937199 -0.858568 -0.841165 -0.764527 -0.729775 -0.700473 -0.698958 -0.689384 -0.673557 -0.663920 -0.637723 -0.621053 -0.581092 -0.572307 -0.564264 -0.543813 -0.527209 -0.522940 -0.513758 -0.498621 -0.481115 -0.466185 -0.448017 -0.437820 -0.435695 -0.414859 -0.409029 -0.408736 -0.396830 -0.394553 -0.385397 -0.384447 -0.377789 -0.370488 -0.367190 -0.360639 -0.356903 -0.349364 -0.345501 -0.343888 -0.338312 -0.333457 -0.329720 -0.325303 -0.322726 -0.313828 -0.310692 -0.307450 -0.305551 -0.301397 -0.287436 -0.284120 -0.276902 -0.275272 -0.275123 -0.268671 -0.231613 -0.220844 -0.203557 -0.180581 -0.169038 -0.036670 -0.031991 0.015300 0.056303 0.068254 0.074161 0.080065 0.084493 0.087637 0.092287 0.097209 0.098386 0.106214 0.108411 0.114807 0.115339 0.119981 0.131637 0.138775 0.142685 0.143877 0.144126 0.148039 0.151449 0.153019 0.157647 0.162724 0.166871 0.168345 0.171594 0.174383 0.178158 0.178731 0.179414 0.183639 0.184289 0.192608 0.194034 0.197144 0.203815 0.206398 0.210330 0.213275 0.217127 0.223625 0.227300 0.234603 0.243265 0.243966 0.254449 0.256998 0.262094 0.271218 0.273418 0.278026 0.278967 0.285889 0.291714 0.295555 0.298186 0.301060 0.302349 0.304852 0.312347 0.318233 0.321289 0.324069 0.331730 0.336275 0.343570 0.346700 0.351857 0.355700 0.360136 0.368460 0.373262 0.379568 0.381527 0.384786 0.393591 0.400651 0.406799 0.418660 0.420727 0.426904 0.430640 0.438695 0.442884 0.447258 0.450967 0.455591 0.461227 0.475234 0.487533 0.488275 0.493169 0.496814 0.503572 0.513379 0.527534 0.542139 0.543366 0.552661 0.573452 0.609421 0.623902 0.640735 0.646955 0.658938 0.676690 0.685439 0.721894 0.740872 0.753147 0.762104 0.799513 0.825112 0.838593 0.840977 0.848018 0.861341 0.877978 0.885836 0.887648 0.909105 0.924133 0.925869 0.934703 0.947590 0.949159 0.961453 0.969567 0.978914 0.987465 0.994966 0.996664 0.998523 1.003094 1.016722 1.042548 1.057057 1.065969 1.072264 1.077559 1.084148 1.086704 1.090712 1.097779 1.100472 1.112426 1.132791 1.140394 1.149800 1.153280 1.153766 1.182085 1.185153 1.186301 1.198442 1.225685 1.237738 1.242679 1.282151 1.306329 1.355033 1.359601 1.372303 1.416279 1.437493 1.482932 1.516211 1.523356 1.718428 1.827532 22.300238 22.440653 22.487569 22.499505 22.543857 22.550899 22.557711 22.583492 22.602735 22.615567 22.632786 22.634979 22.643724 22.645641 22.673104 22.681896 22.727689 22.788831 31.519896 31.535385 41.569877 41.580164 29.116093 29.117597 22.043803 22.049890 15.957517 15.956837 15.958731 15.956758 15.959171 15.959106 15.956168 15.954872 15.954345 15.954741 15.957051 15.957042 15.954156 15.958455 15.956842 15.958993 15.958244 15.957723 2.524302 2.428129 1.947226 1.918840 1.593212 1.371250 1.487882 1.394337 1.473827 1.599038 1.631163 1.533828 1.586774 1.530331 1.388634 1.553819 1.595633 1.433146 1.338381 1.235096 1.491675 1.338272 1.602846 1.253353 1.150060 0.896609 1.117473 0.965460 1.462583 1.049265 1.203417 1.227236 1.372637 1.177953 1.048607 1.203047 1.403906 1.231114 1.110797 1.490569 1.430732 1.169259 1.728684 1.244818 1.345439 1.239681 1.165532 1.500343 1.223073 1.278236 1.207150 1.159120 1.236874 1.586580 1.529375 1.042084 1.870508 1.857956 1.185116 2.070666 2.021702 1.790072 1.868054 1.389490 1.953314 1.855504 1.269990 1.170806 1.065840 1.011635 1.061488 1.220112 1.214873 1.564906 1.166321 1.129240 1.282371 1.450142 1.587912 1.222802 1.153458 1.253643 1.213135 1.200870 1.244263 1.408833 1.172082 1.318330 0.997945 1.550758 1.329956 1.189748 1.289335 1.166651 1.093108 0.858743 1.216154 1.392266 1.143562 1.406437 1.595673 1.360184 1.342476 1.544547 1.329770 1.389615 1.469188 1.367181 1.645574 1.384804 1.655953 1.647186 1.378197 1.645325 1.251654 1.400960 1.634320 1.246517 1.223422 1.489506 1.404366 1.394553 1.489027 2.004789 1.109040 1.365633 1.630826 1.342396 1.558358 1.402598 1.732695 1.879655 1.751782 1.742106 1.697251 1.609948 1.950928 1.903168 1.698567 1.941883 1.807765 2.006614 1.810020 1.677340 2.233580 1.564752 1.646355 2.216439 2.055422 2.457903 2.298676 2.347958 1.743536 2.138572 1.963352 2.377643 2.337045 2.704557 1.459528 2.210239 1.624615 2.567829 2.532615 1.918538 1.960314 1.963272 1.966432 3.342958 2.224597 2.253910 2.019834 2.372111 2.449488 2.344079 2.309566 2.263512 2.393117 2.581876 2.571527 2.826088 2.851579 2.737946 2.767005 2.957710 2.920659 2.873744 2.965036 2.836627 2.942023 2.835490 2.899030 2.790323 2.802578 2.912304 2.964482 2.997138 2.413029 3.056463 3.030581 2.800679 2.836483 2.643093 3.032086 2.661145 2.592095 2.506615 2.583531 2.800574 2.659373 2.658883 2.568083 2.559624 2.717767 2.580230 2.642439 2.542518 2.732024 2.805487 2.634170 2.726391 2.687279 2.854301 2.740683 2.813383 2.856794 2.689765 2.784581 2.784827 2.795274 2.887854 3.546143 3.153949 3.141977 3.859280 5.119433 5.340361 57.409130 57.407355 57.413587 57.401702 57.410231 57.407523 57.411578 57.407925 57.406301 57.383901 57.382972 57.391648 57.387954 57.390716 57.378354 57.372744 57.397714 57.383480 80.073219 80.070555 105.844292 105.841462 9.575977162599D+02 PT5636.500S 2017-11-28T21:39:37.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|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 1.13229 0.85935 0.94309 0.90147 0.98603 1.26617 1.19675 0.16466 0.42700 0.37868 1.13241 0.85928 0.96806 0.83827 1.28061 1.04621 1.09487 0.38157 0.32954 0.30061 1.15953 0.83077 0.83717 0.78564 1.01423 0.97220 0.98659 0.23695 0.15299 0.17526 1.15915 0.83110 0.82205 0.75802 0.96909 1.10450 1.04226 0.14115 0.38201 0.23891 1.17428 0.81424 0.72338 0.61134 0.86736 0.90732 0.89075 0.05582 0.17805 0.15193 1.17430 0.81423 0.72560 0.60600 0.86408 0.90733 0.88843 0.03829 0.18439 0.15142 1.17427 0.81416 0.72409 0.62178 0.85750 0.91940 0.89355 0.05397 0.19129 0.15267 1.17429 0.81427 0.72475 0.59982 0.86147 0.90803 0.89107 0.04648 0.18400 0.15388 1.17441 0.81408 0.74777 0.62889 0.79822 0.92028 0.87200 0.05835 0.18406 0.13401 1.17431 0.81406 0.72879 0.69377 0.86674 0.95639 0.82317 0.11140 0.21671 0.08207 1.17436 0.81424 0.73365 0.62191 0.94424 0.79926 0.87800 0.19603 0.08840 0.07463 1.17435 0.81424 0.73370 0.61414 0.81522 0.86328 0.94444 0.10289 0.05753 0.18394 1.17423 0.81434 0.72643 0.67323 0.89030 0.91975 0.90912 0.16591 0.22879 0.20620 1.17449 0.81405 0.79059 0.25628 0.91576 0.77473 0.81619 0.04996 0.13967 0.11912 1.17422 0.81433 0.72787 0.66833 0.92731 0.92692 0.86724 0.22622 0.23286 0.12170 1.17422 0.81432 0.72759 0.67282 0.92610 0.86936 0.92636 0.22755 0.12580 0.22722 1.17440 0.81401 0.77728 0.27440 0.78399 0.85708 0.91960 -0.06947 0.11641 -0.00986 1.17434 0.81409 0.76148 0.30460 0.81283 0.86218 0.91447 -0.12792 0.09734 -0.10190 1.17432 0.81408 0.74935 0.53665 0.91949 0.82401 0.89907 0.04472 0.22298 0.19283 1.17427 0.81407 0.74467 0.53247 0.93771 0.83524 0.88742 0.06006 0.24573 0.14163 1.17432 0.81408 0.74795 0.53758 0.93504 0.82276 0.88297 0.16589 0.22793 0.13829 1.17432 0.81400 0.74758 0.57027 0.91336 0.81195 0.91164 0.01150 0.20787 0.18021 0.51454 0.29248 0.51454 0.29251 0.51456 0.29144 0.51456 0.29143 0.51101 0.27317 0.51099 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|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 1.13233 0.85935 0.94396 0.90960 0.96488 1.28703 1.17730 0.17252 0.44690 0.37286 1.13251 0.85921 0.97150 0.86118 1.26526 1.03802 1.07661 0.40284 0.36589 0.29341 1.15942 0.83090 0.82620 0.76990 1.07470 0.96189 0.96513 0.30849 0.13042 0.14637 1.15913 0.83109 0.82321 0.75091 0.98357 1.11374 1.02817 0.14333 0.41549 0.19577 1.17430 0.81425 0.72317 0.61908 0.85795 0.91150 0.88415 0.05536 0.17398 0.14654 1.17432 0.81424 0.72514 0.61242 0.85586 0.91142 0.88277 0.03757 0.19012 0.14372 1.17427 0.81418 0.72378 0.62390 0.85050 0.92644 0.89103 0.04877 0.20521 0.14612 1.17431 0.81428 0.72435 0.60786 0.85291 0.91195 0.88440 0.04583 0.18876 0.15059 1.17442 0.81412 0.74483 0.62880 0.78934 0.93738 0.85385 0.05056 0.18893 0.12839 1.17431 0.81410 0.72980 0.68046 0.87716 0.95651 0.81498 0.12148 0.23242 0.07674 1.17436 0.81425 0.73356 0.61973 0.94100 0.81136 0.86666 0.19646 0.10345 0.06889 1.17435 0.81426 0.73385 0.61742 0.83193 0.84216 0.94740 0.12264 0.04598 0.18685 1.17426 0.81436 0.72498 0.68450 0.88037 0.91528 0.90352 0.16191 0.22953 0.20571 1.17454 0.81413 0.78866 0.26177 0.90351 0.75462 0.82420 0.07151 0.15799 0.10721 1.17425 0.81435 0.72635 0.67972 0.92367 0.92134 0.86225 0.22374 0.22445 0.12128 1.17425 0.81435 0.72623 0.68200 0.91856 0.86573 0.92304 0.20952 0.12840 0.22626 1.17444 0.81405 0.77468 0.30218 0.77863 0.83751 0.92005 -0.07606 0.15352 -0.02752 1.17435 0.81413 0.76155 0.31071 0.82089 0.84318 0.91987 -0.12607 0.13962 -0.14455 1.17434 0.81411 0.74858 0.54696 0.90865 0.80791 0.91230 0.03314 0.23502 0.18155 1.17431 0.81410 0.74542 0.54446 0.93273 0.81415 0.89031 0.06084 0.25829 0.10424 1.17435 0.81410 0.74738 0.54894 0.92767 0.80625 0.89004 0.16983 0.24163 0.11931 1.17435 0.81402 0.74804 0.57754 0.90236 0.79145 0.92898 0.02396 0.22304 0.17871 0.51322 0.29871 0.51321 0.29937 0.51331 0.29690 0.51331 0.29669 0.51178 0.27558 0.51168 0.27526 0.51403 0.29087 0.51403 0.29113 0.51456 0.28113 0.51448 0.28074 0.50835 0.25149 0.51068 0.24848 0.51269 0.28684 0.51577 0.25247 0.51314 0.28862 0.51759 0.27492 0.51088 0.27885 0.51086 0.27881 0.51130 0.27248 0.50872 0.27033 0.51226 0.27722 0.50936 0.27142 0.50924 0.26836 0.51192 0.27202 0.50895 0.27553 0.47132 0.17733 0.51233 0.23967 0.51658 0.23599 0.51556 0.26051 0.50550 0.19146 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 O O N N 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 H -0.266734 -0.266416 -0.173406 -0.444399 -0.360286 -0.347580 -0.404189 -0.355243 -0.310614 -0.477957 -0.329727 -0.316843 -0.694426 0.141866 -0.671399 -0.668332 0.348502 0.486326 -0.362564 -0.338844 -0.439489 -0.362432 0.188068 0.187424 0.189791 0.189990 0.212636 0.213060 0.195100 0.194845 0.204309 0.204775 0.240165 0.240831 0.200470 0.231759 0.198240 0.207485 0.210277 0.210331 0.216221 0.220948 0.210522 0.219216 0.222395 0.216064 0.215513 0.351347 0.248001 0.247437 0.223922 0.303045 0.00000 -7.43378312e-01 -2.77752977e-01 -8.55800864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8895 -0.7060 -2.1752 2.9665 -93.3279 -137.0063 -144.8918 4.9208 11.5631 -4.4560 31.7474 -11.9310 -19.8164 4.9208 11.5631 -4.4560 -169.0985 -142.9649 -124.6673 -1.7595 -40.2133 -24.0391 21.3257 -68.1040 -37.2919 18.0449 -21028.6737 -844.4589 -1356.4413 -106.0291 513.8768 -144.8172 -79.4834 592.5234 -124.5478 -3793.8007 -4002.1036 -366.5081 -95.4957 184.3486 17.6668 0 -962.5863339 4.868E-9 8.46E-6 23.6034434,-8.8703997,-14.7330437,3.6584831,8.596875,-3.3129498 C01 [X(C18H30N2O2)] -0.7433783 -0.277753 -0.8558009 @ 0.000006202 0.000018823 -0.000009302 0.000009534 0.000000112 0.000017628 -0.000014013 -0.000044909 -0.000004685 -0.000030458 -0.000002118 0.000011383 0.000006085 0.000001979 0.000001672 0.000001375 0.000001835 -0.000002556 -0.000007154 -0.000000050 0.000003653 -0.000005434 -0.000001327 -0.000000654 0.000001634 -0.000012510 0.000000929 0.000022161 0.000002859 0.000008123 0.000009722 -0.000013062 0.000017248 0.000000301 0.000009675 -0.000003305 0.000001598 0.000001506 -0.000004632 -0.000016019 -0.000006580 -0.000033300 0.000001599 0.000014168 0.000007359 0.000009965 0.000011964 0.000003874 -0.000011469 -0.000009757 -0.000003658 -0.000008460 -0.000002237 -0.000002965 0.000016023 0.000000671 -0.000008873 0.000005530 0.000004928 0.000003446 -0.000009848 0.000003423 0.000001886 0.000001624 0.000001681 0.000005441 0.000000053 -0.000003386 -0.000004565 -0.000003633 0.000001264 -0.000001750 -0.000001983 0.000004750 -0.000002276 0.000000875 0.000002258 -0.000004138 -0.000001700 0.000004409 -0.000003620 0.000004038 0.000002627 -0.000003618 0.000001072 -0.000001637 -0.000002166 -0.000000354 0.000000073 -0.000000535 0.000004836 0.000006605 0.000001158 0.000000608 -0.000003387 -0.000004749 0.000000027 -0.000004127 0.000017469 -0.000011087 -0.000013032 -0.000006733 0.000003873 0.000002375 0.000001661 -0.000002380 0.000009439 0.000003417 0.000015035 -0.000003443 -0.000002725 -0.000000755 0.000008885 -0.000000807 -0.000000138 0.000006161 -0.000004206 -0.000000358 -0.000000932 -0.000005256 0.000002262 0.000001582 -0.000001073 -0.000003421 0.000007932 0.000000694 -0.000003969 -0.000006388 0.000003105 0.000000765 0.000005045 0.000001048 0.000001356 0.000002548 -0.000002477 0.000008818 -0.000001938 0.000007587 -0.000010492 -0.000008292 -0.000005074 0.000016561 0.000009869 0.000008209 -0.000002268 0.000000838 -0.000001420 -0.000000596 -0.000004180 0.000002466 -0.000002067 -0.000000112 -0.000003660 -0.000005478 -0.000006884 0.000005325 276.2047999999998 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218720 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24775.inp" -scrdir="/scratch/" chk=000218720-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218720 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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 (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| 0.000184 0.000047 0.084363 0.023908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.2899095105 280 648 280 84 84 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 52 52 52 1.00e+00 60 F C18H30N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:13,15,16,8,11,12,6,5,7,21,22,19,20,9,10,18,17,14,4,3,2,1/E:(2,3)(5,6)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s3;s3;s3;s8;s2s4s10;s11;s12;s1;s4;s17;s17;s18s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8766936 0.0608311 0.0594841 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= 18528 NPrTT= 92358 LenC2= 13132 LenP2D= 40122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 252 253 253 253 253 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.091219417472 -962.119576596344 -0.028357178872 -962.400202483745 -0.280625887401 -961.451872248201 0.948330235544 -962.498262609969 -1.046390361768 -962.583314208314 -0.085051598345 -962.585981925219 -0.002667716905 -962.586186294702 -0.000204369483 -962.586229566342 -0.000043271639 -962.586293152301 -0.000063585960 -962.586295091210 -0.000001938909 -962.586294515105 0.000000576105 -962.586297464110 -0.000002949005 -962.586297648546 -0.000000184436 -962.586297652972 -0.000000004426 -962.586297653016 -0.000000000044 -962.586297653053 -0.000000000037 -962.586297653 17 9.575978737723e+02 -5.602626981867e+03 2.001152900931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 590000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.55D+02 1.45D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.32D+02 2.89D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.08D-01 5.66D-02. 155 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.03D-04 1.17D-03. 71 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.68D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.49D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 700 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.018 -10.681 203.259 -0.625 -8.039 154.823 465.147 -31.752 408.064 2.050 -33.662 248.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5640.300S 2017-11-28T22:03:21.000+01:00 -18.78035 -18.72564 -14.02314 -14.00989 -9.99118 -9.95323 -9.94653 -9.94029 -9.93183 -9.93146 -9.93130 -9.90442 -9.89868 -9.89862 -9.89474 -9.89359 -9.89354 -9.89335 -9.89275 -9.88872 -9.88809 -9.87928 -0.95591 -0.93720 -0.85857 -0.84117 -0.76453 -0.72977 -0.70047 -0.69896 -0.68938 -0.67356 -0.66392 -0.63772 -0.62105 -0.58109 -0.57231 -0.56427 -0.54381 -0.52721 -0.52294 -0.51376 -0.49862 -0.48111 -0.46618 -0.44801 -0.43782 -0.43569 -0.41486 -0.40902 -0.40874 -0.39683 -0.39455 -0.38540 -0.38445 -0.37779 -0.37048 -0.36719 -0.36064 -0.35690 -0.34936 -0.34550 -0.34388 -0.33831 -0.33346 -0.32972 -0.32530 -0.32273 -0.31383 -0.31069 -0.30745 -0.30555 -0.30140 -0.28743 -0.28412 -0.27690 -0.27527 -0.27512 -0.26867 -0.23161 -0.22085 -0.20355 -0.18058 -0.16904 -0.03667 -0.03199 0.01530 0.05629 0.06826 0.07417 0.08007 0.08449 0.08764 0.09229 0.09721 0.09839 0.10621 0.10843 0.11481 0.11534 0.11999 0.13164 0.13878 0.14269 0.14387 0.14413 0.14803 0.15146 0.15304 0.15764 0.16274 0.16688 0.16835 0.17159 0.17439 0.17816 0.17873 0.17942 0.18364 0.18429 0.19262 0.19404 0.19715 0.20381 0.20640 0.21033 0.21328 0.21713 0.22363 0.22730 0.23460 0.24328 0.24397 0.25445 0.25703 0.26209 0.27126 0.27343 0.27805 0.27897 0.28594 0.29173 0.29558 0.29821 0.30107 0.30236 0.30486 0.31233 0.31826 0.32129 0.32406 0.33171 0.33630 0.34357 0.34670 0.35186 0.35568 0.36014 0.36846 0.37324 0.37954 0.38153 0.38481 0.39358 0.40072 0.40682 0.41869 0.42076 0.42690 0.43066 0.43869 0.44288 0.44726 0.45096 0.45561 0.46123 0.47524 0.48753 0.48828 0.49317 0.49680 0.50356 0.51338 0.52754 0.54214 0.54337 0.55265 0.57344 0.60942 0.62390 0.64072 0.64697 0.65884 0.67668 0.68542 0.72187 0.74087 0.75309 0.76212 0.79953 0.82507 0.83858 0.84097 0.84801 0.86135 0.87800 0.88584 0.88764 0.90910 0.92415 0.92588 0.93470 0.94760 0.94915 0.96145 0.96957 0.97891 0.98747 0.99497 0.99667 0.99854 1.00311 1.01672 1.04256 1.05699 1.06598 1.07226 1.07756 1.08415 1.08670 1.09071 1.09778 1.10047 1.11243 1.13280 1.14040 1.14981 1.15328 1.15379 1.18209 1.18516 1.18630 1.19844 1.22568 1.23775 1.24268 1.28215 1.30634 1.35504 1.35961 1.37232 1.41628 1.43749 1.48291 1.51620 1.52334 1.71845 1.82752 22.30024 22.44066 22.48757 22.49950 22.54386 22.55090 22.55771 22.58349 22.60274 22.61557 22.63278 22.63498 22.64373 22.64565 22.67311 22.68190 22.72769 22.78883 31.51990 31.53539 41.56988 41.58016 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 O O N N 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 H -0.266650 -0.266490 -0.173611 -0.444395 -0.360288 -0.347552 -0.404122 -0.355211 -0.310785 -0.477812 -0.329684 -0.316694 -0.694458 0.141951 -0.671259 -0.668411 0.348199 0.486427 -0.362545 -0.338717 -0.439594 -0.362385 0.188069 0.187426 0.189781 0.189988 0.212625 0.213046 0.195088 0.194840 0.204363 0.204830 0.240161 0.240816 0.200474 0.231735 0.198213 0.207461 0.210280 0.210337 0.216225 0.220917 0.210479 0.219175 0.222410 0.216079 0.215524 0.351355 0.247978 0.247467 0.223988 0.302958 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 O O N N C C C C C C C C C C C C C C C C C C -0.266650 -0.266490 -0.173611 -0.093040 0.015207 0.032216 0.021549 0.034717 0.098408 0.003165 0.102525 0.088979 -0.057616 0.141951 -0.020687 -0.014399 0.348199 0.486427 -0.114567 -0.091250 -0.215606 -0.059427 0.00000 -7.06401371e-01 -9.25075097e-01 8.77645037e-02 3.39017605e+02 -1.06813159e+01 2.03258829e+02 -6.25379761e-01 -8.03892183e+00 1.54822506e+02 -23.4716 -6.9853 -0.0014 0.0010 0.0018 2.2441 4.1417 15.2157 27.1548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5823 14.7095 27.1505 30.5514 42.8327 47.3933 54.6417 74.2155 86.2878 88.5426 93.8851 105.6202 107.9549 128.3503 151.2612 163.8825 178.1869 199.3937 204.9389 223.4045 225.8771 258.2404 274.9279 289.0029 320.7299 333.8813 376.5147 394.9287 408.2848 415.1779 420.6892 448.2329 488.8674 505.0942 523.5066 533.9853 577.5144 630.6847 646.9652 724.1810 724.4215 749.5294 754.8942 782.9822 796.6655 802.7170 804.9480 815.2493 838.4286 845.2077 881.7288 888.8088 892.3213 907.2951 934.2375 944.3165 972.4655 973.2889 987.3087 989.4608 995.4489 1000.8463 1013.7162 1048.4233 1064.5832 1072.3487 1074.2933 1085.8014 1087.7014 1110.7770 1118.8567 1126.6179 1149.8141 1157.0401 1178.7275 1186.7999 1196.0842 1202.5706 1215.3681 1237.1235 1246.8271 1247.5281 1259.5238 1279.6033 1280.4075 1289.3830 1291.6679 1292.1156 1294.6409 1308.8899 1328.4053 1340.6732 1356.0162 1363.1026 1370.8279 1371.8034 1386.7033 1389.4197 1392.3497 1393.1446 1422.9988 1448.9966 1463.3951 1465.2717 1466.6008 1468.5788 1470.9062 1474.2870 1477.0879 1477.9756 1478.9324 1483.5323 1485.0148 1488.8704 1490.9246 1500.0008 1516.7779 1587.3508 1619.3353 1629.7591 2889.9911 2897.5721 2942.7380 2953.7026 2954.2333 2958.1887 2968.5947 2972.9393 2985.8404 2986.1949 2990.5182 2992.4196 2999.0827 3006.7848 3029.1000 3031.8234 3042.6198 3046.4068 3060.4203 3069.8227 3071.8193 3080.2995 3082.7250 3086.8619 3090.6950 3120.5744 3157.8431 3165.2634 3184.1703 3273.7075 1.7703 3.4599 3.7535 4.1234 3.0569 3.5382 3.4940 3.5836 2.6934 2.3908 3.1335 1.8179 2.6927 2.9711 2.0538 3.2262 2.6741 2.7955 1.8328 1.9957 1.1277 2.7331 3.2599 1.9956 3.8465 2.9077 6.2443 3.3851 3.2745 3.0801 3.7392 2.7113 3.8752 3.8248 2.6552 3.7840 3.5117 7.0503 5.1529 1.4017 2.0351 1.1019 2.6359 3.8130 1.1512 1.4090 1.1706 1.3071 1.5338 4.3892 1.3793 1.8481 1.1985 1.5662 5.3381 1.3604 7.6060 1.3213 1.8751 1.1370 2.3699 2.6139 3.7274 3.1000 2.5921 2.6577 1.9638 2.0816 2.0480 1.9411 1.3452 2.5814 1.4591 1.7510 1.2595 2.7524 1.5236 2.3575 2.7409 1.2902 1.2959 1.3799 2.2426 1.0775 1.2021 1.1360 1.1879 1.1281 1.2718 1.3791 1.3795 1.4449 1.6437 1.3358 2.6600 1.6000 1.6458 1.2174 1.2328 1.2321 3.8281 1.0820 1.0714 1.0726 1.0531 1.0626 1.0803 1.0634 1.0428 1.0957 1.0601 1.0709 1.1237 1.1608 1.1040 1.7206 2.5789 6.0250 8.0034 6.3187 1.0717 1.0704 1.0551 1.0588 1.0664 1.0588 1.0591 1.0364 1.0359 1.0359 1.0979 1.0591 1.1055 1.1022 1.0901 1.1046 1.0889 1.0935 1.1049 1.1008 1.0993 1.0987 1.0982 1.1004 1.1006 1.0895 1.0889 1.0948 1.0955 1.0767 0.0003 0.0004 0.0016 0.0023 0.0033 0.0047 0.0061 0.0116 0.0118 0.0110 0.0163 0.0119 0.0185 0.0288 0.0277 0.0511 0.0500 0.0655 0.0454 0.0587 0.0339 0.1074 0.1452 0.0982 0.2331 0.1910 0.5215 0.3111 0.3216 0.3128 0.3899 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