Gaussian 09 GINC-KIMIK2124 CBGUSER 000029408 EM64L-G09RevD.01 3-May-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 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,12,13,11,9,10,7,6,8,5,4,3,2,1/E:(3,4)/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s1;s3;s4;s7s8;s5s9;s2;s2;s5;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000029408.chk nprocshared=8 mem=31GB #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 000029408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 5 7 4 12 13 6 8 16 6 9 17 11 14 18 19 20 10 21 22 10 15 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5793 1.5641 1.5734 1.542 1.5487 1.5434 1.5525 1.533 1.5302 1.0958 1.5479 1.5407 1.0961 1.5503 1.5385 1.0961 1.0957 1.0953 1.5305 1.0935 1.0926 1.5298 1.5213 1.0935 1.5341 1.0975 1.0962 1.0946 1.0967 1.0973 1.0981 1.0966 1.0914 1.0961 1.0887 1.0974 1.095 1.0961 1.0934 1.0932 1.0953 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 6 6 8 2 2 2 6 6 9 1 1 1 11 11 14 3 3 3 4 4 19 1 1 1 10 10 21 3 3 3 10 10 15 4 4 4 11 11 24 7 7 7 8 8 26 5 5 5 9 9 28 2 2 2 30 30 31 2 2 2 33 33 34 5 5 5 36 36 37 8 8 8 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 4 12 13 12 13 13 6 8 16 8 16 16 6 9 17 9 17 17 11 14 18 14 18 18 4 19 20 19 20 20 10 21 22 21 22 22 10 15 23 15 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.8358 109.6502 114.9819 108.2988 105.1636 114.0856 98.3426 114.4726 116.3549 114.2792 109.2061 104.449 105.7925 105.7329 111.5622 118.1265 108.1029 107.5425 102.8486 111.4924 112.1513 111.1101 110.3365 108.8294 111.2833 115.3575 108.2182 108.6986 108.2157 104.6596 104.7812 111.4491 111.3834 111.6655 110.9792 106.6781 105.5874 113.5367 112.2174 111.4443 108.7214 105.3553 101.9501 113.1269 111.7184 112.8305 109.2127 107.9374 114.332 109.5056 109.4335 108.7494 109.1893 105.2339 104.3284 111.7197 109.9489 112.0843 110.9763 107.7967 115.1887 109.5729 109.3954 109.2283 107.7707 105.2024 110.6676 114.6 110.4556 106.0233 107.6801 107.0806 114.3571 110.1143 111.7804 106.1063 107.5548 106.4807 110.1398 112.5092 111.7657 107.3631 106.7541 108.0443 111.6237 110.6498 110.5549 107.9846 107.8189 108.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 1 1 1 12 12 12 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 12 12 12 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 1 1 1 14 14 14 18 18 18 1 1 1 11 11 11 18 18 18 1 1 1 21 21 21 22 22 22 3 3 3 15 15 15 23 23 23 3 3 3 10 10 10 23 23 23 4 4 4 24 24 24 25 25 25 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 6 8 16 6 8 16 6 8 16 11 14 18 11 14 18 11 14 18 10 21 22 10 21 22 10 21 22 6 9 17 6 9 17 6 9 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 19 20 4 19 20 4 19 20 10 15 23 10 15 23 10 15 23 3 19 20 3 19 20 3 19 20 11 24 25 11 24 25 11 24 25 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 39 40 41 39 40 41 39 40 41 5 28 29 5 28 29 5 28 29 42.3178 163.8748 -74.0225 -73.2318 48.3252 170.4279 156.6451 -81.7979 40.3048 -20.7151 105.3466 -138.0362 95.7861 -138.1522 -21.5349 -141.8724 -15.8106 100.8066 58.8065 -176.7665 -59.97 -53.8704 70.5566 -172.6468 -170.5891 -46.1621 70.6345 -123.6571 113.9643 -5.37 -10.1033 -132.4818 108.1838 108.4169 -13.9616 -133.296 -48.5705 70.5618 -167.1071 -170.2698 -51.1375 71.1936 73.1789 -167.6888 -45.3576 -178.4279 -58.615 62.4193 -66.0825 53.7304 174.7647 53.186 172.9989 -65.9668 50.4502 169.7977 -72.0589 -59.6735 59.674 177.8174 177.6837 -62.9689 55.1746 -9.5954 -130.5194 110.4691 -127.6756 111.4003 -7.6111 110.0266 -10.8974 -129.9089 35.3502 156.7933 -81.1608 153.462 -85.0949 36.951 -83.9568 37.4863 159.5322 37.1268 157.9077 -83.2069 -82.2715 38.5093 157.3948 156.9274 -82.2917 36.5937 -54.2907 -176.5954 68.5337 59.8014 -62.5033 -177.3742 -178.5136 59.1817 -55.6893 -36.2806 -159.887 85.2636 -164.3829 72.0107 -42.8387 82.4973 -41.1091 -155.9585 -178.9087 -59.1698 62.5992 -53.1434 66.5955 -171.6356 62.3022 -177.9588 -56.1899 32.444 153.7389 -86.6189 156.1543 -82.5508 37.0914 -88.1553 33.1396 152.7818 -41.8606 -162.9132 76.5024 -163.5083 75.4391 -45.1453 76.4537 -44.5989 -165.1833 -57.5002 62.7868 -177.5135 57.593 177.8801 -62.4202 178.3614 -61.3516 58.3481 34.053 157.8414 -88.366 156.7692 -79.4424 34.3502 -88.9036 34.8848 148.6773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9858 LenP2D= 33473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00234 0.00258 0.00360 0.00427 0.00482 0.00644 0.00919 0.01377 0.02043 0.02314 0.02747 0.02790 0.03005 0.03434 0.03553 0.03751 0.04072 0.04087 0.04156 0.04294 0.04393 0.04547 0.04656 0.04749 0.04940 0.05006 0.05050 0.05096 0.05125 0.05229 0.05328 0.05491 0.05516 0.05524 0.05578 0.05592 0.05619 0.05644 0.05802 0.05841 0.06174 0.06755 0.07060 0.07120 0.07250 0.07387 0.07938 0.08336 0.08693 0.08819 0.09117 0.09507 0.10123 0.10708 0.11221 0.11642 0.13092 0.13974 0.15417 0.15747 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16038 0.16165 0.16321 0.17421 0.18270 0.20392 0.22752 0.24633 0.25148 0.25240 0.26200 0.27000 0.27397 0.27629 0.27794 0.27939 0.28304 0.28548 0.28652 0.29197 0.29260 0.30928 0.33502 0.33878 0.33961 0.33973 0.33999 0.34065 0.34083 0.34098 0.34118 0.34134 0.34148 0.34183 0.34201 0.34230 0.34249 0.34264 0.34275 0.34291 0.34343 0.34414 0.34423 0.34433 0.34557 0.34650 0.35003 0.35360 RFO step: Lambda=-5.03802025D-07. 1 2 0.00096047 0.00000068 0.00000111 0.00000097 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 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 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 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-2.94887 -0.83389 3.10082 -1.07652 1.03815 -1.19676 0.90909 3.02376 0.89784 3.00369 -1.16483 0.82825 2.92028 -1.30114 -1.08818 1.00384 3.06561 3.03805 -1.15311 0.90866 -0.15497 -2.26699 1.92868 -2.25468 1.91648 -0.17104 1.89882 -0.21321 -2.30073 0.57329 2.73312 -1.42998 2.66931 -1.45404 0.66604 -1.45516 0.70467 2.82476 0.62671 2.75155 -1.46301 -1.44114 0.68371 2.75233 2.70801 -1.45033 0.61829 -0.98377 -3.10376 1.16013 1.00335 -1.11664 -3.13594 -3.12144 1.04175 -0.97754 -0.72290 -2.89464 1.39387 -2.92921 1.18223 -0.81245 1.33552 -0.83622 -2.83090 -3.10774 -1.03244 1.08823 -0.94464 1.13066 -3.03186 1.10263 -3.10525 -0.98458 0.54849 2.69536 -1.49298 2.70024 -1.43608 0.65876 -1.52793 0.61894 2.71378 -0.69019 -2.84086 1.36560 -2.84726 1.28526 -0.79146 1.32780 -0.82287 -2.89960 -1.00774 1.08232 -3.09952 1.03477 3.12482 -1.05702 -3.13962 -1.04957 1.05178 0.68067 2.84605 -1.42646 2.80467 -1.31313 0.69755 -1.45092 0.71446 2.72514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000026 0.006076 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.267855e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 5 7 4 12 13 6 8 16 6 9 17 11 14 18 19 20 10 21 22 10 15 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5964 1.5792 1.5738 1.5632 1.5684 1.5518 1.5557 1.5606 1.5552 1.109 1.5637 1.551 1.1088 1.5624 1.5481 1.1084 1.1061 1.1067 1.5567 1.1047 1.1047 1.5541 1.5408 1.1096 1.5542 1.1085 1.1068 1.1064 1.109 1.1083 1.1093 1.1073 1.101 1.1075 1.1017 1.1072 1.1057 1.1069 1.1066 1.1046 1.1077 1.1065 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 6 6 8 2 2 2 6 6 9 1 1 1 11 11 14 3 3 3 4 4 19 1 1 1 10 10 21 3 3 3 10 10 15 4 4 4 11 11 24 7 7 7 8 8 26 5 5 5 9 9 28 2 2 2 30 30 31 2 2 2 33 33 34 5 5 5 36 36 37 8 8 8 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 4 12 13 12 13 13 6 8 16 8 16 16 6 9 17 9 17 17 11 14 18 14 18 18 4 19 20 19 20 20 10 21 22 21 22 22 10 15 23 15 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5503 108.3295 115.4694 109.2113 105.4859 114.0912 99.1673 114.6662 113.9828 114.6527 109.0982 105.4118 106.0541 106.4899 109.3015 119.7506 109.1864 105.7668 102.8272 110.4918 111.211 111.7395 111.4778 109.0099 110.3178 114.5319 107.6026 108.7709 109.0098 106.4213 104.8483 112.3881 111.0452 111.2703 110.5242 106.8364 105.6423 112.8749 110.5371 111.9859 109.3717 106.4527 102.2659 113.9659 109.5142 114.1981 108.3626 108.294 112.4581 109.507 109.1298 109.0972 110.3796 106.0653 104.8233 112.9775 110.1007 112.6372 108.8936 107.3667 115.3607 109.2624 107.5361 109.9496 108.5529 105.7135 110.0271 114.1599 110.1991 107.2801 107.3353 107.5694 113.5782 109.0588 111.6799 107.5004 107.6748 107.069 109.8956 111.707 112.4271 107.2389 107.4207 107.9223 110.5993 111.396 111.5234 107.7037 107.7192 107.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 1 1 1 12 12 12 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 12 12 12 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 1 1 1 14 14 14 18 18 18 1 1 1 11 11 11 18 18 18 1 1 1 21 21 21 22 22 22 3 3 3 15 15 15 23 23 23 3 3 3 10 10 10 23 23 23 4 4 4 24 24 24 25 25 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 6 8 16 6 8 16 6 8 16 11 14 18 11 14 18 11 14 18 10 21 22 10 21 22 10 21 22 6 9 17 6 9 17 6 9 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 19 20 4 19 20 4 19 20 10 15 23 10 15 23 10 15 23 3 19 20 3 19 20 3 19 20 11 24 25 11 24 25 11 24 25 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 39 40 41 39 40 41 39 40 41 5 28 29 5 28 29 5 28 41.9642 164.583 -73.7911 -73.9108 48.708 170.3339 156.7362 -80.645 40.9809 -20.8087 107.778 -138.398 94.4397 -136.9736 -23.1496 -142.5295 -13.9427 99.8812 60.8373 -176.0581 -57.9708 -51.2995 71.8052 -170.1076 -169.0443 -45.9396 72.1476 -124.2596 113.0503 -6.0484 -10.6022 -133.2923 107.609 109.2598 -13.4303 -132.529 -47.8636 71.5178 -167.2809 -170.4922 -51.1107 70.0905 71.5808 -169.0377 -47.8365 177.7323 -61.6023 59.5662 -68.4605 52.2049 173.3735 51.5359 172.2013 -66.6301 47.5222 167.384 -74.4825 -62.2671 57.5947 175.7282 174.1375 -66.0007 52.1328 -8.919 -129.9233 110.464 -129.2294 109.7663 -9.8464 108.747 -12.2572 -131.87 32.8134 156.5715 -81.9636 152.9052 -83.3366 38.1283 -83.4038 40.3543 161.8192 35.955 157.6936 -83.7767 -82.5553 39.1833 157.713 155.1867 -83.0747 35.455 -56.2812 -177.7487 66.5536 57.5583 -63.9091 -179.6068 -178.7798 59.7527 -55.945 -41.4056 -165.8504 79.8632 -167.8083 67.7468 -46.5395 76.5406 -47.9043 -162.1906 -178.0863 -59.1854 62.3225 -54.1525 64.7483 -173.7437 63.1587 -177.9405 -56.4326 31.3911 154.3933 -85.5796 154.6469 -82.351 37.6762 -87.5963 35.4059 155.433 -39.5015 -162.7231 78.2943 -163.1039 73.6745 -45.308 76.1153 -47.1063 -166.0889 -57.7882 61.9594 -177.6392 59.254 179.0016 -60.597 -179.9271 -60.1795 60.2219 38.9261 163.0117 -81.7912 160.627 -75.2874 39.9097 -83.2036 40.8819 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 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2.643433 1.555702 3.148440 2.544934 3.982114 2.991270 3.065806 3.468049 3.915590 3.871867 4.519789 2.472167 0.000000 2.626082 3.991085 3.222151 4.366095 1.548051 4.355768 3.061620 4.077829 3.946795 3.556731 2.528671 4.442543 5.248638 0.000000 3.886038 4.848743 2.596050 4.858979 4.873382 3.480009 3.868408 1.540845 5.683488 2.598557 5.313785 6.314842 4.878502 4.883231 0.000000 2.209410 3.363780 1.108983 3.131837 2.552072 2.191574 3.080694 2.141416 3.384521 2.802577 2.713793 4.635808 4.223085 2.755348 2.644520 0.000000 3.417102 2.224356 3.432335 1.108832 4.025652 2.223558 4.732737 4.551957 2.180708 5.421895 3.528810 2.985436 2.707933 5.459116 5.595529 4.141894 0.000000 2.181805 2.743613 3.513154 3.431888 1.108377 4.162662 2.952256 4.596763 3.014803 4.190221 2.190385 2.548198 4.147014 2.143614 5.837610 3.640023 4.349896 0.000000 3.345294 3.415848 2.230222 2.218843 3.820540 1.106069 4.636288 3.374221 2.698957 4.603817 3.136039 4.736448 4.072305 4.655798 3.757011 2.356884 2.737108 4.722043 0.000000 3.193895 2.891120 2.213769 2.209801 4.302454 1.106685 4.146307 2.755615 3.506342 4.100172 4.144209 4.365774 2.835464 5.304318 3.434846 3.000326 2.440324 5.051207 1.776856 0.000000 2.237597 3.382338 3.362383 4.591513 2.683105 4.650171 1.104749 3.419837 4.979252 2.220729 4.216343 3.760245 3.958681 2.761558 4.682671 3.697490 5.523362 2.739773 5.465458 5.173043 0.000000 2.208124 2.671600 3.157116 4.060290 3.445035 4.117443 1.104718 2.932217 4.957294 2.187400 4.722345 3.284834 2.555501 4.092190 4.402774 3.954327 4.759940 3.551279 5.137280 4.295294 1.769798 0.000000 2.929191 3.367892 2.191477 3.787564 4.395026 2.826938 2.812835 1.109581 5.018192 2.175513 5.034856 4.795870 2.913327 4.964101 2.163029 3.051880 4.356819 5.101507 3.662672 2.487294 3.878770 2.855816 0.000000 3.879410 3.524140 3.751679 2.186883 3.545193 2.849202 5.442471 5.263774 1.108462 6.033749 2.184380 4.067604 4.720073 4.665222 6.004495 3.776908 2.509220 4.028939 2.545412 3.713296 5.963674 5.929014 5.579166 0.000000 3.537560 2.845058 4.118585 2.180725 3.086891 3.529118 4.989119 5.579501 1.106751 5.996446 2.199649 2.712381 4.177900 4.473202 6.670653 4.383882 2.477848 3.069989 3.748363 4.342531 5.341575 5.310524 5.796322 1.769908 0.000000 3.446456 4.492270 3.413728 5.413986 4.578548 4.734831 2.234353 2.227776 6.297154 1.106410 5.770384 5.513045 4.314674 4.541576 3.005217 3.855887 6.215791 5.100827 5.524310 4.782297 2.753181 2.437130 2.472741 7.061154 6.964872 0.000000 2.945443 4.418020 2.792316 5.068539 3.564471 4.340055 2.199987 2.182026 5.557948 1.108990 4.679872 5.442664 4.827615 3.095451 2.734572 2.726851 6.060105 4.279082 4.891039 4.754229 2.444300 3.074858 3.078146 6.246256 6.316340 1.785073 0.000000 3.519989 3.914023 4.010590 3.517217 2.193606 4.134064 4.809276 5.473368 2.195277 5.595298 1.108284 4.023654 5.456860 2.822721 6.318938 3.682555 4.341784 2.441843 4.105021 5.217811 4.837666 5.558033 6.117542 2.625873 2.428849 6.670554 5.473635 0.000000 2.952308 3.655712 2.736370 2.996361 2.171631 2.918108 4.287925 4.184383 2.177863 4.624368 1.109259 4.421434 5.010982 2.620927 4.771355 2.162108 3.951639 3.069943 2.691736 4.016467 4.600726 5.139044 4.925646 2.380169 3.071266 5.729173 4.468925 1.767667 0.000000 3.598486 2.193458 4.675860 2.951068 4.028227 4.336549 4.378587 5.571788 3.465771 5.693970 4.283261 1.107289 2.624342 5.517831 7.014242 5.470910 2.887155 3.605182 5.162215 4.635257 4.779146 4.047301 5.338576 4.366558 2.972623 6.313280 6.406342 4.783638 5.206292 0.000000 2.974845 2.240338 4.251761 2.888576 2.709088 4.232621 3.938833 5.396291 2.677333 5.322231 2.983039 1.101026 3.475703 4.128302 6.779386 4.744547 3.336767 2.066775 4.894740 4.912573 4.060464 4.028447 5.523208 3.713997 2.130321 6.126594 5.757416 3.252498 4.045016 1.778379 0.000000 2.901695 2.195792 4.350080 3.571462 3.303805 4.629499 3.169990 5.026045 4.008308 4.674234 4.182368 1.107456 2.757616 4.542407 6.546748 5.077711 3.992760 2.685376 5.555299 5.044868 3.287055 2.833662 4.951682 5.088858 3.733361 5.216090 5.314234 4.672416 5.098951 1.784185 1.781814 0.000000 2.855740 2.237167 2.823731 2.849727 4.354442 2.692389 3.146410 2.785034 4.332524 3.486685 4.855123 3.473477 1.101652 5.447608 4.053552 3.930496 3.052036 4.751529 3.755950 2.234548 4.191175 2.729251 2.011835 4.996336 4.820272 3.845140 4.489016 5.891207 5.115632 3.691537 4.399384 3.749797 0.000000 3.575880 2.184264 3.988709 2.745211 4.752943 3.430972 4.153814 4.414760 4.117541 4.959738 5.038492 2.736250 1.107201 6.134337 5.725345 5.038955 2.445269 4.836757 4.406626 3.134215 5.001389 3.612867 3.775146 4.801653 4.216045 5.382808 5.908530 5.914736 5.580234 2.422656 3.719014 3.191110 1.781325 0.000000 3.034703 2.216685 3.817694 3.525128 4.350439 3.979335 2.939455 3.874920 4.751915 3.886328 5.172130 2.656103 1.105701 5.500548 5.345015 4.864746 3.738869 4.330541 5.078715 3.843474 3.684574 2.094344 3.296138 5.654585 4.898592 4.118088 4.890637 6.039680 5.736959 2.836641 3.729914 2.480940 1.782098 1.779649 0.000000 3.571906 4.757692 4.168347 4.985853 2.188111 5.121601 4.109915 5.138696 4.237342 4.656852 2.713107 4.987307 6.133430 1.106864 5.857084 3.594220 6.038576 2.494644 5.274488 6.143260 3.695552 5.096241 6.031668 4.851910 4.632015 5.624778 4.128743 2.555247 2.832374 6.029652 4.444111 5.130998 6.416365 6.939430 6.406078 0.000000 2.900827 4.371243 2.920145 4.519846 2.210908 4.130457 3.336971 3.653330 4.207738 3.341887 2.828387 5.127999 5.512748 1.106568 4.146618 2.152335 5.624159 3.086726 4.273365 5.045186 3.268879 4.430533 4.669295 4.746293 4.946331 4.349651 2.695619 3.278396 2.467452 6.164203 4.919091 5.317342 5.497556 6.421689 5.871630 1.782023 0.000000 2.934954 4.353748 3.722228 5.044330 2.218433 5.030915 2.785209 4.228612 4.822211 3.306391 3.513675 4.696046 5.431899 1.104629 5.091302 3.417823 6.121540 2.486702 5.479810 5.865740 2.146246 3.775486 5.073368 5.637982 5.261918 4.118652 2.788589 3.801119 3.690467 5.802539 4.501101 4.530881 5.638462 6.400064 5.467927 1.782542 1.788015 0.000000 4.086183 5.278368 2.844093 5.222321 4.742326 3.886054 4.122889 2.191366 5.766705 2.859036 5.137364 6.669825 5.586295 4.443534 1.107665 2.444789 6.074624 5.763573 3.969762 4.107494 4.744809 4.870137 3.092357 6.041325 6.784846 3.405135 2.548002 6.036824 4.454163 7.471156 6.976439 6.905925 4.889857 6.473200 6.052583 5.319208 3.543413 4.690581 0.000000 4.372607 5.080333 2.888102 4.784852 5.354744 3.264270 4.645009 2.200534 5.653760 3.557407 5.508625 6.613820 5.052416 5.536298 1.106450 2.960409 5.372301 6.354700 3.334972 3.039706 5.543529 5.105998 2.519641 5.795714 6.683164 3.992655 3.771882 6.534978 4.890745 7.195735 7.079198 6.996063 4.153274 5.735484 5.686607 6.448584 4.777462 5.905268 1.787886 0.000000 4.671320 5.612647 3.556716 5.789945 5.747370 4.456559 4.328601 2.202103 6.707961 2.883072 6.335453 7.043001 5.420473 5.672856 1.106406 3.686119 6.475631 6.644700 4.805127 4.254240 5.097120 4.720512 2.521798 7.073364 7.658975 2.872480 3.051475 7.335526 5.836511 7.723366 7.594329 7.151431 4.522169 6.281061 5.731035 6.676800 4.962216 5.707301 1.788027 1.787133 0.000000 0.8045582 0.5732776 0.5215668 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9844 LenP2D= 33347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.57D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -585.919296140793 -586.032092719423 -0.112796578631 -586.344159825281 -0.312067105858 -586.351237062819 -0.007077237538 -586.354678615472 -0.003441552653 -586.354709676960 -0.000031061489 -586.354716468165 -0.000006791204 -586.354806834078 -0.000090365913 -586.354808075067 -0.000001240989 -586.354808049909 0.000000025158 -586.354808123349 -0.000000073440 -586.354808124661 -0.000000001312 -586.354808124735 -0.000000000074 -586.354808124711 0.000000000024 -586.354808124716 -0.000000000005 -586.354808125 15 5.838256643441e+02 -3.696174354894e+03 1.357766385132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523240. IVT= 143872 IEndB= 143872 NGot= 4160749568 MDV= 3950408941 LenX= 3950408941 LenY= 3950367696 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73914561e-02 1.70786628e-02 -1.15605667e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.000987961 -0.007012141 -0.001146723 0.008140892 0.002198758 -0.001302683 0.002549636 0.007852888 -0.001159659 0.001208411 -0.000138157 0.007550578 0.000653114 0.000357238 -0.000284531 0.002764901 0.001286734 0.006147066 0.001929910 -0.004077573 -0.007357271 -0.008211913 -0.012313648 0.004491607 0.006442141 0.004059950 -0.000793951 -0.004907990 0.003291887 -0.007733681 -0.003643753 0.001328116 0.000486332 0.000855628 -0.002518776 0.001233479 -0.001414860 -0.003818559 -0.000168568 -0.000745628 0.002812052 -0.002084449 -0.003184145 0.004235507 0.002374189 -0.002406327 -0.008192022 -0.000458879 0.005433538 0.006473131 0.000805353 0.005543522 0.002568027 -0.006790442 0.002060810 -0.001016358 0.006846507 -0.002566127 0.006668584 0.000628758 0.002388581 -0.006316825 -0.004618667 0.003267570 0.007896420 -0.002666225 0.003228735 0.008919172 -0.002067018 0.000754829 0.001075589 0.007128215 0.006310291 0.003190636 -0.003680958 -0.007336589 0.001377601 -0.004187732 -0.002815070 -0.005903702 0.003877621 0.004165374 -0.005491548 -0.001337850 -0.007032226 -0.003308675 0.002913744 0.002649593 0.006558295 0.000322070 0.002577147 -0.006572887 0.001994594 -0.002399116 0.000249962 -0.006868865 -0.008374239 0.000112240 0.004481192 0.006375295 0.002235882 0.001747915 -0.001878531 -0.000176044 -0.006952252 0.004675871 -0.004905368 0.001585762 -0.005584410 -0.000028092 0.006065965 -0.004464164 -0.000801133 -0.006643788 0.000218956 -0.007297177 0.001061729 -0.000530469 0.003144055 0.007508997 -0.007687150 0.001995964 -0.000947482 0.012313648 0.004514498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.362515753906 -586.362545432242 -0.000029678335 -586.362545299597 0.000000132645 -586.362545566624 -0.000000267027 -586.362545568416 -0.000000001792 -586.362545568923 -0.000000000507 -586.362545568947 -0.000000000024 -586.362545568932 0.000000000015 -586.362545569 8 5.830138201481e+02 -3.674679638254e+03 1.347510011196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523240. IVT= 143872 IEndB= 143872 NGot= 4160749568 MDV= 3950408941 LenX= 3950408941 LenY= 3950367696 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.17443 0.81381 0.71623 0.58232 0.85514 0.84944 0.84557 -0.04194 -0.08361 -0.09380 1.17442 0.81390 0.72160 0.51235 0.84961 0.84774 0.85218 -0.04786 -0.05563 -0.00541 1.17435 0.81395 0.71915 0.60209 0.85999 0.88619 0.86317 0.03014 0.11392 0.03563 1.17438 0.81401 0.72173 0.60194 0.86240 0.88630 0.84820 0.04573 0.11911 0.03719 1.17436 0.81401 0.72196 0.59604 0.87218 0.85194 0.87810 0.11322 0.01722 0.14072 1.17431 0.81414 0.72139 0.65287 0.86027 0.89801 0.89591 0.13061 0.23530 0.20890 1.17428 0.81413 0.71821 0.69556 0.84816 0.92554 0.88988 0.11707 0.23315 0.17245 1.17436 0.81404 0.72348 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0.51125 0.26900 0.51119 0.27359 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 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 0.382415 0.337090 -0.098590 -0.110976 -0.179743 -0.591702 -0.588411 -0.105592 -0.482687 -0.479975 -0.443983 -0.811997 -0.808133 -0.756215 -0.756572 0.188501 0.206102 0.227821 0.200277 0.229895 0.209065 0.215252 0.204084 0.194542 0.205113 0.216168 0.205416 0.199585 0.198180 0.210779 0.231399 0.217423 0.231628 0.214714 0.208309 0.212990 0.211183 0.217193 0.204487 0.219751 0.215212 0.00000 8.24131502e-02 1.77486468e-02 -4.37497364e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2095 0.0451 -0.0011 0.2143 -96.0994 -95.4200 -95.9421 -0.4397 0.2446 -0.1655 -0.2789 0.4005 -0.1216 -0.4397 0.2446 -0.1655 6.3552 3.6305 2.2612 3.4149 1.9281 -1.0074 1.1322 0.1340 1.5348 1.3915 -1905.0626 -1199.5879 -914.0372 -17.9761 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AuxInfo=1/0/N:15,14,12,13,11,9,10,7,6,8,5,4,3,2,1/E:(3,4)/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s1;s3;s4;s7s8;s5s9;s2;s2;s5;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029408 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,12,13,11,9,10,7,6,8,5,4,3,2,1/E:(3,4)/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s1;s3;s4;s7s8;s5s9;s2;s2;s5;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8487.inp" -scrdir="/scratch/" chk=000029408-Freq.chk nprocshared=8 mem=31GB #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 000029408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000354 0.000083 0.012531 0.004010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.536364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.7932705814 202 464 202 58 58 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 41 41 41 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,13,11,9,10,7,6,8,5,4,3,2,1/E:(3,4)/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s1;s3;s4;s7s8;s5s9;s2;s2;s5;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.596425 0.000000 1.579206 2.494764 0.000000 2.409609 1.568388 2.476154 0.000000 1.573771 2.570124 2.570262 2.971266 0.000000 2.508506 2.448228 1.560635 1.563664 3.346195 0.000000 1.563245 2.671830 2.501182 3.840232 2.632288 3.741833 0.000000 2.511309 3.432219 1.555173 3.762759 3.757176 2.694974 2.465072 0.000000 2.956249 2.562925 3.198405 1.550997 2.633783 2.578215 4.505774 4.714204 0.000000 2.485862 3.726038 2.420890 4.526952 3.553143 3.857465 1.556743 1.554095 5.284867 0.000000 2.573997 3.022417 2.930264 2.581247 1.562410 3.058416 3.984432 4.426240 1.554200 4.688374 0.000000 2.650398 1.551848 3.918353 2.626501 2.990332 3.888900 3.440696 4.853718 3.022787 4.821250 3.485640 0.000000 2.643433 1.555702 3.148441 2.544934 3.982114 2.991271 3.065806 3.468050 3.915589 3.871867 4.519789 2.472168 0.000000 2.626082 3.991085 3.222151 4.366096 1.548052 4.355768 3.061620 4.077828 3.946795 3.556731 2.528672 4.442544 5.248639 0.000000 3.886038 4.848742 2.596049 4.858979 4.873381 3.480009 3.868407 1.540845 5.683487 2.598556 5.313785 6.314842 4.878503 4.883231 0.000000 2.209410 3.363780 1.108983 3.131837 2.552072 2.191575 3.080695 2.141416 3.384521 2.802577 2.713793 4.635809 4.223086 2.755348 2.644520 0.000000 3.417103 2.224356 3.432336 1.108833 4.025652 2.223559 4.732737 4.551958 2.180708 5.421896 3.528811 2.985436 2.707934 5.459117 5.595529 4.141895 0.000000 2.181805 2.743613 3.513154 3.431888 1.108378 4.162662 2.952256 4.596762 3.014802 4.190221 2.190385 2.548198 4.147014 2.143614 5.837609 3.640023 4.349896 0.000000 3.345293 3.415848 2.230223 2.218843 3.820540 1.106069 4.636288 3.374221 2.698957 4.603817 3.136040 4.736448 4.072305 4.655798 3.757011 2.356884 2.737108 4.722043 0.000000 3.193895 2.891120 2.213769 2.209802 4.302453 1.106685 4.146307 2.755614 3.506342 4.100171 4.144209 4.365775 2.835465 5.304319 3.434845 3.000327 2.440325 5.051208 1.776856 0.000000 2.237598 3.382338 3.362383 4.591513 2.683105 4.650171 1.104749 3.419836 4.979252 2.220729 4.216344 3.760245 3.958682 2.761557 4.682670 3.697490 5.523362 2.739774 5.465459 5.173043 0.000000 2.208124 2.671600 3.157116 4.060291 3.445035 4.117443 1.104718 2.932217 4.957293 2.187400 4.722345 3.284835 2.555502 4.092190 4.402773 3.954328 4.759941 3.551279 5.137280 4.295294 1.769798 0.000000 2.929191 3.367892 2.191477 3.787565 4.395026 2.826939 2.812834 1.109581 5.018192 2.175512 5.034856 4.795871 2.913328 4.964101 2.163028 3.051880 4.356820 5.101507 3.662672 2.487294 3.878770 2.855816 0.000000 3.879410 3.524140 3.751679 2.186883 3.545193 2.849202 5.442472 5.263774 1.108463 6.033749 2.184380 4.067604 4.720073 4.665222 6.004495 3.776908 2.509220 4.028939 2.545412 3.713296 5.963675 5.929014 5.579167 0.000000 3.537560 2.845058 4.118586 2.180724 3.086891 3.529118 4.989119 5.579501 1.106752 5.996446 2.199649 2.712381 4.177900 4.473203 6.670653 4.383883 2.477848 3.069989 3.748364 4.342532 5.341575 5.310524 5.796322 1.769908 0.000000 3.446456 4.492269 3.413728 5.413986 4.578548 4.734831 2.234353 2.227776 6.297154 1.106410 5.770385 5.513046 4.314674 4.541576 3.005217 3.855888 6.215792 5.100827 5.524310 4.782297 2.753181 2.437130 2.472740 7.061154 6.964872 0.000000 2.945443 4.418020 2.792316 5.068540 3.564471 4.340055 2.199987 2.182025 5.557948 1.108990 4.679873 5.442664 4.827616 3.095451 2.734571 2.726851 6.060106 4.279082 4.891040 4.754229 2.444300 3.074858 3.078146 6.246256 6.316341 1.785073 0.000000 3.519989 3.914023 4.010590 3.517217 2.193606 4.134064 4.809277 5.473368 2.195276 5.595298 1.108284 4.023654 5.456860 2.822722 6.318938 3.682555 4.341784 2.441843 4.105021 5.217811 4.837666 5.558033 6.117542 2.625873 2.428849 6.670554 5.473635 0.000000 2.952307 3.655711 2.736370 2.996360 2.171630 2.918107 4.287925 4.184382 2.177862 4.624368 1.109258 4.421433 5.010982 2.620928 4.771355 2.162108 3.951639 3.069943 2.691736 4.016467 4.600726 5.139044 4.925646 2.380169 3.071266 5.729173 4.468926 1.767666 0.000000 3.598485 2.193459 4.675860 2.951067 4.028227 4.336549 4.378587 5.571787 3.465771 5.693970 4.283261 1.107288 2.624342 5.517831 7.014241 5.470911 2.887155 3.605182 5.162214 4.635258 4.779146 4.047301 5.338576 4.366558 2.972623 6.313280 6.406343 4.783638 5.206291 0.000000 2.974845 2.240339 4.251762 2.888576 2.709088 4.232621 3.938833 5.396290 2.677333 5.322231 2.983039 1.101026 3.475703 4.128303 6.779385 4.744547 3.336768 2.066775 4.894741 4.912573 4.060464 4.028448 5.523208 3.713997 2.130321 6.126594 5.757416 3.252498 4.045016 1.778379 0.000000 2.901695 2.195791 4.350079 3.571461 3.303805 4.629499 3.169989 5.026044 4.008308 4.674234 4.182368 1.107456 2.757616 4.542406 6.546747 5.077711 3.992760 2.685376 5.555298 5.044868 3.287055 2.833662 4.951681 5.088858 3.733361 5.216090 5.314233 4.672416 5.098950 1.784185 1.781814 0.000000 2.855740 2.237168 2.823732 2.849728 4.354442 2.692390 3.146410 2.785034 4.332524 3.486685 4.855124 3.473477 1.101652 5.447609 4.053552 3.930497 3.052037 4.751530 3.755951 2.234549 4.191175 2.729251 2.011835 4.996337 4.820273 3.845140 4.489016 5.891208 5.115632 3.691537 4.399384 3.749796 0.000000 3.575879 2.184265 3.988710 2.745211 4.752942 3.430972 4.153813 4.414759 4.117541 4.959737 5.038493 2.736251 1.107200 6.134337 5.725345 5.038955 2.445270 4.836757 4.406626 3.134215 5.001389 3.612867 3.775146 4.801653 4.216045 5.382807 5.908530 5.914736 5.580234 2.422657 3.719014 3.191110 1.781325 0.000000 3.034703 2.216685 3.817694 3.525128 4.350438 3.979336 2.939455 3.874920 4.751914 3.886327 5.172130 2.656103 1.105701 5.500547 5.345014 4.864746 3.738870 4.330541 5.078715 3.843474 3.684573 2.094344 3.296138 5.654586 4.898592 4.118088 4.890637 6.039680 5.736958 2.836641 3.729914 2.480940 1.782098 1.779649 0.000000 3.571907 4.757692 4.168347 4.985853 2.188112 5.121601 4.109916 5.138696 4.237342 4.656852 2.713107 4.987307 6.133431 1.106864 5.857084 3.594220 6.038576 2.494644 5.274488 6.143261 3.695553 5.096241 6.031668 4.851910 4.632016 5.624779 4.128743 2.555247 2.832374 6.029652 4.444111 5.130999 6.416365 6.939430 6.406078 0.000000 2.900827 4.371242 2.920144 4.519846 2.210908 4.130456 3.336971 3.653329 4.207738 3.341887 2.828387 5.127999 5.512748 1.106568 4.146618 2.152335 5.624159 3.086726 4.273365 5.045186 3.268879 4.430533 4.669294 4.746294 4.946331 4.349650 2.695618 3.278397 2.467453 6.164203 4.919090 5.317341 5.497556 6.421689 5.871630 1.782023 0.000000 2.934955 4.353748 3.722229 5.044330 2.218433 5.030916 2.785210 4.228612 4.822211 3.306391 3.513676 4.696046 5.431900 1.104629 5.091302 3.417823 6.121542 2.486702 5.479811 5.865741 2.146247 3.775487 5.073368 5.637983 5.261919 4.118652 2.788590 3.801119 3.690467 5.802539 4.501102 4.530881 5.638463 6.400064 5.467927 1.782542 1.788015 0.000000 4.086182 5.278367 2.844092 5.222321 4.742325 3.886054 4.122889 2.191366 5.766705 2.859035 5.137364 6.669825 5.586295 4.443534 1.107664 2.444788 6.074624 5.763572 3.969762 4.107493 4.744808 4.870137 3.092356 6.041325 6.784847 3.405134 2.548001 6.036824 4.454163 7.471156 6.976439 6.905924 4.889857 6.473199 6.052582 5.319208 3.543413 4.690581 0.000000 4.372607 5.080332 2.888102 4.784853 5.354744 3.264271 4.645009 2.200533 5.653760 3.557406 5.508625 6.613820 5.052417 5.536299 1.106450 2.960409 5.372301 6.354700 3.334972 3.039705 5.543528 5.105998 2.519641 5.795715 6.683164 3.992655 3.771882 6.534978 4.890745 7.195734 7.079198 6.996062 4.153274 5.735483 5.686607 6.448584 4.777462 5.905268 1.787886 0.000000 4.671320 5.612646 3.556716 5.789946 5.747370 4.456559 4.328601 2.202104 6.707961 2.883072 6.335453 7.043002 5.420473 5.672856 1.106406 3.686119 6.475631 6.644700 4.805127 4.254240 5.097120 4.720512 2.521798 7.073364 7.658975 2.872480 3.051475 7.335525 5.836511 7.723366 7.594329 7.151431 4.522170 6.281060 5.731035 6.676800 4.962215 5.707301 1.788026 1.787133 0.000000 C15H26 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,13,11,9,10,7,6,8,5,4,3,2,1/E:(3,4)/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s1;s3;s4;s7s8;s5s9;s2;s2;s5;s8;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8045582 0.5732776 0.5215669 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= 10153 NPrTT= 49848 LenC2= 9844 LenP2D= 33347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.57D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -585.956382817654 -586.061105361863 -0.104722544209 -586.353057504250 -0.291952142387 -586.358700070181 -0.005642565931 -586.362416715390 -0.003716645209 -586.362444658527 -0.000027943137 -586.362450698935 -0.000006040407 -586.362579756730 -0.000129057795 -586.362580749886 -0.000000993156 -586.362580737788 0.000000012098 -586.362580791574 -0.000000053786 -586.362580793235 -0.000000001661 -586.362580793281 -0.000000000046 -586.362580793312 -0.000000000031 -586.362580793298 0.000000000014 -586.362580793 15 5.830136615541e+02 -3.674679464437e+03 1.347509951508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523584. IVT= 144216 IEndB= 144216 NGot= 4160749568 MDV= 3950408597 LenX= 3950408597 LenY= 3950367352 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391138. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.35D-15 1.00D-09 XBig12= 1.35D+02 1.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.35D-15 1.00D-09 XBig12= 8.55D+00 2.76D-01. 123 vectors produced by pass 2 Test12= 8.35D-15 1.00D-09 XBig12= 1.94D-02 1.11D-02. 123 vectors produced by pass 3 Test12= 8.35D-15 1.00D-09 XBig12= 4.46D-06 1.26D-04. 46 vectors produced by pass 4 Test12= 8.35D-15 1.00D-09 XBig12= 1.72D-10 8.01D-07. 3 vectors produced by pass 5 Test12= 8.35D-15 1.00D-09 XBig12= 8.50D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.138 1.047 147.893 -0.620 -0.206 142.612 245.831 1.569 244.850 0.451 0.294 242.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.700S Wed May 3 06:34:52 2017 -9.89784 -9.89047 -9.88853 -9.88746 -9.88630 -9.88071 -9.87997 -9.87911 -9.87875 -9.87747 -9.87505 -9.87431 -9.87330 -9.87207 -9.87155 -0.78207 -0.72582 -0.70029 -0.68139 -0.65147 -0.64302 -0.60605 -0.59846 -0.58157 -0.55214 -0.54262 -0.50138 -0.49130 -0.47063 -0.43803 -0.42086 -0.41710 -0.39654 -0.38838 -0.37766 -0.36830 -0.35982 -0.35647 -0.35021 -0.34300 -0.33721 -0.33004 -0.32715 -0.32093 -0.31258 -0.30655 -0.29951 -0.29328 -0.28907 -0.27918 -0.27399 -0.26850 -0.26403 -0.25242 -0.24743 -0.23680 -0.23509 -0.22736 0.07056 0.07958 0.08256 0.08554 0.10103 0.11102 0.11312 0.11891 0.12213 0.12679 0.12813 0.13040 0.13511 0.14137 0.14615 0.14921 0.15781 0.16023 0.16121 0.17224 0.17575 0.17993 0.18036 0.18794 0.19011 0.19179 0.19728 0.20087 0.20487 0.21101 0.21784 0.21982 0.22608 0.22748 0.24245 0.24566 0.25317 0.26094 0.26961 0.27346 0.27772 0.28108 0.28976 0.29314 0.30863 0.31921 0.32901 0.33510 0.34321 0.34803 0.35133 0.36633 0.37037 0.37839 0.38968 0.39678 0.40004 0.40660 0.41132 0.42122 0.43174 0.43906 0.44652 0.45297 0.46887 0.47621 0.48823 0.49383 0.49832 0.50908 0.52566 0.52746 0.53836 0.56173 0.56684 0.58184 0.60597 0.61870 0.62564 0.63948 0.64498 0.68900 0.72362 0.74094 0.76528 0.81203 0.82312 0.86638 0.88354 0.91814 0.93530 0.94574 0.96484 0.97988 0.99117 1.00451 1.01042 1.02566 1.05204 1.05768 1.07989 1.08700 1.09463 1.11314 1.12082 1.13065 1.13573 1.15301 1.16238 1.16903 1.17388 1.18343 1.20029 1.20979 1.22534 1.24470 1.24905 1.26396 1.27991 1.30808 1.32861 1.33832 1.38283 1.39679 1.43653 1.48558 1.53435 1.55814 1.59826 22.44853 22.55058 22.59740 22.61687 22.63482 22.64815 22.66862 22.67685 22.67871 22.70630 22.71317 22.72333 22.74000 22.76682 22.78073 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 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 0.381747 0.337315 -0.098531 -0.111065 -0.179582 -0.591683 -0.588060 -0.105470 -0.482616 -0.480041 -0.444130 -0.812069 -0.808189 -0.756169 -0.756614 0.188549 0.206138 0.227796 0.200260 0.229891 0.209033 0.215215 0.204053 0.194524 0.205123 0.216157 0.205430 0.199623 0.198215 0.210795 0.231419 0.217442 0.231627 0.214731 0.208313 0.212984 0.211184 0.217180 0.204501 0.219755 0.215222 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 C C C C C C C C C C C C C C C 0.381747 0.337315 0.090018 0.095073 0.048213 -0.161532 -0.163812 0.098583 -0.082968 -0.058454 -0.046292 -0.152413 -0.153519 -0.114822 -0.117137 0.00000 -8.26920412e-02 -1.62358229e-02 2.60873801e-03 1.60138270e+02 1.04695655e+00 1.47893371e+02 -6.20339013e-01 -2.06393473e-01 1.42611591e+02 -22.4986 -16.7937 -0.0007 -0.0004 0.0001 14.0897 90.8116 117.3978 146.5248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.6096 117.3534 146.4656 167.7714 180.1357 211.0638 216.6423 219.0578 230.7859 257.1092 279.6019 301.9054 339.5526 342.7844 362.1578 375.9048 383.1038 417.3406 453.2399 459.0908 495.4714 512.5368 537.2342 546.9809 595.3043 659.3269 710.5593 767.8592 795.4964 818.3241 833.5735 840.9330 879.7059 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