Gaussian 09 GINC-KIMIK2019 CBGUSER 000095346 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,13,11,9,18,10,14,6,7,5,16,15,19,17,12,8,3,4,2,1/E:(1,2)/CRV:6.3,8.3,12.3,13.2,15.3,16.3,17.3,21.1/rA:48N1CCCCCCC3CCCC3CC3C2C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5s7;s6;s2;s8s10;s4;s8;s1s4;s12;s16;s14s17;s17;s19;s19;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3089.inp" -scrdir="/scratch/" chk=000095346.chk nprocshared=4 mem=7GB #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 000095346 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 21 21 21 15 3 5 8 11 4 6 22 7 13 15 9 23 24 10 25 26 9 27 28 12 14 29 30 12 31 32 33 34 35 16 36 37 38 18 39 17 40 18 19 41 20 21 42 43 44 45 46 47 48 1.1602 1.5736 1.5556 1.5355 1.5557 1.5779 1.5409 1.1021 1.5459 1.5447 1.4806 1.5209 1.0951 1.0999 1.5243 1.0951 1.0975 1.5243 1.0986 1.0984 1.4133 1.4082 1.0953 1.0965 1.509 1.0963 1.0979 1.096 1.0954 1.0973 1.4074 1.0973 1.0953 1.0958 1.3965 1.0855 1.3912 1.0883 1.3877 1.4907 1.0869 1.5409 1.5406 1.0986 1.0953 1.0954 1.0956 1.0957 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 3 5 5 8 2 2 2 4 4 6 3 3 3 7 7 13 2 2 2 9 9 23 3 3 3 10 10 25 4 4 4 9 9 27 2 2 12 5 5 5 7 7 29 6 6 6 12 12 31 2 2 2 33 33 34 8 8 10 4 4 4 36 36 37 8 8 18 12 12 17 16 16 18 14 14 17 17 17 17 20 20 21 19 19 19 43 43 44 19 19 19 46 46 47 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 8 11 8 11 11 4 6 22 6 22 22 7 13 15 13 15 15 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 14 14 7 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 10 16 16 36 37 38 37 38 38 18 39 39 17 40 40 18 19 19 17 41 41 20 21 42 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 108.4819 111.0074 110.3673 115.5188 105.6924 105.5682 115.1306 110.0708 105.7741 114.8944 104.6106 105.2756 110.0951 110.4637 113.3245 107.5918 107.9073 107.2445 113.9678 112.0462 108.6759 109.3274 107.5054 104.8128 114.0683 111.6802 108.6604 109.5452 108.2687 104.0803 112.6958 109.5563 110.7452 108.5963 108.7537 106.2675 120.5519 121.3718 117.9635 110.4402 110.6814 109.1894 110.9213 108.996 106.5067 115.5785 109.165 108.1153 108.7669 108.7545 106.0425 111.1863 112.7746 111.05 107.7432 107.3843 106.4216 123.0436 119.8427 117.079 111.1524 112.1501 111.2555 106.4927 107.4915 108.0528 121.5027 121.2828 117.2095 121.019 118.7948 120.1859 119.576 120.2117 120.2121 120.0788 118.9277 120.9922 112.4932 112.5075 108.8316 109.7935 106.4147 106.4305 111.9522 110.5062 110.7846 107.7311 107.8217 107.8878 110.7937 110.5038 111.9753 107.8712 107.8272 107.7105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 1 1 15 15 4 4 8 8 -1 -2 179.9949 estimate D2E/DX2|estimate D2E/DX2 180.0007 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 5 5 5 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 5 5 11 11 3 3 3 5 5 5 8 8 8 2 2 2 6 6 6 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 13 13 13 15 15 15 3 3 3 7 7 7 15 15 15 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 14 14 2 2 12 12 6 6 31 31 32 32 8 8 10 10 8 8 39 39 12 12 40 40 16 16 19 19 16 16 16 18 18 18 17 17 17 21 21 21 42 42 42 17 17 17 20 20 20 42 42 42 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 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 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 6 22 4 6 22 4 6 22 9 23 24 9 23 24 9 23 24 12 14 12 14 12 14 33 34 35 33 34 35 33 34 35 7 13 15 7 13 15 7 13 15 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 36 37 38 36 37 38 36 37 38 7 29 30 7 29 30 7 29 30 12 31 32 12 31 32 12 31 32 5 29 30 5 29 30 5 29 30 10 16 10 16 18 39 18 39 8 16 8 16 8 16 17 40 17 40 17 41 17 41 18 19 18 19 14 41 14 41 20 21 42 20 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49.0065 -179.2029 -65.9565 -78.9403 52.8504 166.0967 164.3654 -63.8439 49.4024 -53.3717 -178.1776 66.479 71.9667 -52.8391 -168.1826 -171.7359 63.4582 -51.8852 -28.5128 155.426 -152.5411 31.3977 91.0913 -84.9699 -52.9701 68.1752 -172.4767 64.1294 -174.7253 -55.3772 -172.996 -51.8507 67.4974 -49.654 -168.3409 71.2962 -179.1166 62.1964 -58.1665 65.9776 -52.7093 -173.0723 -55.8186 179.3011 65.0595 76.0951 -48.7853 -163.0269 -169.3848 65.7348 -48.5068 52.9562 -68.0673 175.033 173.3896 52.3661 -64.5336 -71.1885 167.788 50.8883 173.1251 -67.7861 53.369 52.9246 172.0133 -66.8315 -62.9346 56.1541 177.3093 58.8921 -64.3391 178.7281 -174.8639 61.9049 -55.0279 -61.6161 175.1527 58.2199 31.7336 -91.2201 153.8491 157.7422 34.7885 -80.1423 -89.3623 147.684 32.7532 -57.9798 65.1119 -177.9323 63.5898 -173.3185 -56.3627 178.8268 -58.0815 58.8743 4.5226 -177.6816 -179.2848 -1.4889 177.6327 -1.5355 1.4729 -177.6953 -5.4146 176.7327 117.7493 -60.1035 -127.1884 54.9589 0.7107 -179.0804 178.6357 -1.1554 -0.6428 179.7688 178.5578 -1.0306 0.1513 179.9934 179.9395 -0.2183 -0.1916 179.3882 179.9663 -0.4539 62.47 -62.1627 -179.8605 -117.6889 117.6784 -0.0193 -65.2933 174.6194 55.1 60.8186 -59.2687 -178.7881 175.6158 55.5286 -63.9909 -55.0977 -174.6006 65.3246 178.7986 59.2956 -60.7791 64.0114 -55.4916 -175.5663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 14904 LenP2D= 47854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.83D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00230 0.00231 0.00238 0.00247 0.00487 0.00545 0.00699 0.00776 0.00992 0.01185 0.01488 0.01665 0.01841 0.02034 0.02068 0.02095 0.02192 0.02203 0.02273 0.02951 0.03399 0.03807 0.03874 0.04114 0.04243 0.04514 0.04648 0.04713 0.04855 0.04920 0.05083 0.05283 0.05322 0.05362 0.05404 0.05438 0.05469 0.05474 0.05588 0.05625 0.05686 0.05740 0.05802 0.06180 0.06318 0.06811 0.07536 0.07822 0.07912 0.08057 0.08424 0.08511 0.08713 0.08783 0.08980 0.09045 0.09840 0.10317 0.11861 0.12152 0.13981 0.15303 0.15497 0.15968 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16045 0.16073 0.16105 0.16278 0.16666 0.17251 0.18266 0.18489 0.20076 0.22512 0.22784 0.23553 0.24213 0.24777 0.25252 0.25672 0.26679 0.26795 0.27341 0.27999 0.28392 0.28505 0.28899 0.29077 0.29632 0.29808 0.30747 0.31047 0.33422 0.33564 0.33714 0.33806 0.33854 0.33889 0.33900 0.33946 0.33984 0.34031 0.34061 0.34110 0.34153 0.34157 0.34168 0.34176 0.34195 0.34199 0.34200 0.34203 0.34230 0.34247 0.34285 0.34393 0.34616 0.34853 0.35094 0.35244 0.35826 0.39774 0.41847 0.44091 0.45687 0.46884 0.47380 1.22651 RFO step: Lambda=-2.92814954D-07. 1 2 3 0.00172956 0.00000147 0.00000000 0.00000087 0.00000011 0.00000011 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 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 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1.91948 1.91531 1.86657 2.00268 1.91734 1.90446 1.87940 1.91029 1.84288 1.93574 1.96125 1.91290 1.89521 1.88663 1.86952 2.13860 2.08757 2.05613 1.92499 1.95865 1.91097 1.88215 1.89081 1.89473 2.12672 2.09181 2.06466 2.14003 2.06003 2.08306 2.04840 2.12256 2.11217 2.10734 2.08990 2.08594 1.94456 1.95383 1.87399 1.93367 1.87671 1.87709 1.93669 1.93102 1.93964 1.88329 1.87785 1.89335 1.94111 1.93069 1.93845 1.89049 1.88160 1.87932 3.23032 3.10190 0.84285 3.13159 -1.13028 -1.36684 0.92190 2.94322 2.86288 -1.13157 0.88975 -0.91477 -3.09974 1.18359 1.26492 -0.92005 -2.91991 -2.96569 1.13253 -0.86733 -0.50712 2.73736 -2.66976 0.57471 1.56813 -1.47058 -0.90840 1.21657 -2.99015 1.14453 -3.01368 -0.93722 -3.00607 -0.88110 1.19535 -0.87379 -2.95842 1.22013 -3.12727 1.07128 -1.03336 1.12803 -0.95660 -3.06124 -1.01155 3.11210 1.10308 1.28646 -0.87307 -2.88210 -3.01472 1.10893 -0.90009 0.95419 -1.14919 3.10882 3.05386 0.95048 -1.07469 -1.22067 2.95914 0.93396 3.00837 -1.17591 0.92931 0.91266 3.01156 -1.16641 -1.09298 1.00593 3.11114 1.02718 -1.09144 3.13563 -3.07595 1.08862 -0.96750 -1.05968 3.10489 1.04877 0.63216 -1.48784 2.78274 2.80270 0.68269 -1.32991 -1.46620 2.69697 0.68437 -1.03519 1.08820 3.13694 1.04614 -3.11366 -1.06492 3.11429 -1.04551 1.00323 0.13974 -3.04822 -3.10153 -0.00631 3.04775 -0.09253 0.00595 -3.13433 -0.19073 2.99644 1.94987 -1.14615 -2.33818 0.84899 0.00459 -3.12497 3.10198 -0.02758 -0.00362 3.13745 3.13668 -0.00544 -0.00208 -3.13229 3.12732 -0.00289 0.00153 -3.13954 3.13181 -0.00925 1.12829 -1.04791 -3.10423 -2.00150 2.10548 0.04916 -1.10058 3.09269 0.98818 1.08689 -1.00303 -3.10754 3.13360 1.04368 -1.06083 -0.98704 -3.08871 1.10860 3.11390 1.01223 -1.07364 1.06742 -1.03424 -3.12012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000021 0.009253 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.512036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 21 21 21 15 3 5 8 11 4 6 22 7 13 15 9 23 24 10 25 26 9 27 28 12 14 29 30 12 31 32 33 34 35 16 36 37 38 18 39 17 40 18 19 41 20 21 42 43 44 45 46 47 48 1.194 1.574 1.5596 1.5466 1.5649 1.5854 1.5496 1.1128 1.5664 1.5607 1.4855 1.54 1.1051 1.1109 1.5462 1.1054 1.1053 1.5389 1.1097 1.1062 1.4258 1.4182 1.1072 1.1068 1.527 1.1072 1.1078 1.1078 1.1028 1.1056 1.4153 1.1044 1.1022 1.1056 1.4099 1.0951 1.4139 1.0985 1.4161 1.531 1.0973 1.5526 1.552 1.1091 1.1059 1.1063 1.1046 1.1051 1.1062 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 3 5 5 8 2 2 2 4 4 6 3 3 3 7 7 13 2 2 2 9 9 23 3 3 3 10 10 25 4 4 4 9 9 27 2 2 12 5 5 5 7 7 29 6 6 6 12 12 31 2 2 2 33 33 34 8 8 10 4 4 4 36 36 37 8 8 18 12 12 17 16 16 18 14 14 17 17 17 17 20 20 21 19 19 19 43 43 44 19 19 19 46 46 47 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 8 11 8 11 11 4 6 22 6 22 22 7 13 15 13 15 15 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 14 14 7 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 10 16 16 36 37 38 37 38 38 18 39 39 17 40 40 18 19 19 17 41 41 20 21 42 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.2457 111.0582 109.0681 114.0028 106.2549 106.9833 115.3138 110.1406 105.7898 114.2776 102.9482 107.445 109.6688 110.0335 114.5449 108.6261 106.749 107.0147 114.1312 110.1304 107.305 110.6749 108.4881 105.6939 113.3794 110.7811 107.7274 109.6204 109.3604 105.6576 111.9889 107.4892 109.0343 109.6678 111.1617 107.3228 120.922 121.0027 117.8262 109.7126 110.4275 109.9956 109.976 109.7513 106.9386 114.7459 109.8477 109.1233 107.6855 109.4484 105.5895 110.9095 112.373 109.6075 108.5896 108.0921 107.1083 122.5367 119.6051 117.8062 110.2868 112.2144 109.491 107.8465 108.3404 108.5629 121.8464 119.8469 118.3067 122.6102 118.0291 119.357 117.3706 121.6179 121.0084 120.7407 119.7452 119.5141 111.4231 111.92 107.369 110.7985 107.5339 107.5572 110.9739 110.641 111.1329 107.8958 107.5928 108.4771 111.2137 110.6272 111.0624 108.3165 107.8068 107.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A97 1 15 4 8 -1 185.0857 -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 5 5 5 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 5 5 11 11 3 3 3 5 5 5 8 8 8 2 2 2 6 6 6 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 13 13 13 15 15 15 3 3 3 7 7 7 15 15 15 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 14 14 2 2 12 12 6 6 31 31 32 32 8 8 10 10 8 8 39 39 12 12 40 40 16 16 19 19 16 16 16 18 18 18 17 17 17 21 21 21 42 42 42 17 17 17 20 20 20 42 42 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 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 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 6 22 4 6 22 4 6 22 9 23 24 9 23 24 9 23 24 12 14 12 14 12 14 33 34 35 33 34 35 33 34 35 7 13 15 7 13 15 7 13 15 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 36 37 38 36 37 38 36 37 38 7 29 30 7 29 30 7 29 30 12 31 32 12 31 32 12 31 32 5 29 30 5 29 30 5 29 30 10 16 10 16 18 39 18 39 8 16 8 16 8 16 17 40 17 40 17 41 17 41 18 19 18 19 14 41 14 41 20 21 42 20 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48.2261 179.368 -64.8119 -78.3664 52.7754 168.5955 163.9715 -64.8866 50.9335 -52.3594 -177.5466 67.8736 72.5357 -52.6515 -167.2313 -169.8907 64.9221 -49.6577 -29.0314 156.8277 -152.9554 32.9037 89.8911 -84.2498 -51.9988 69.7571 -171.2737 65.6506 -172.5935 -53.6243 -172.2027 -50.4468 68.5224 -50.0369 -169.4668 69.9412 -179.1751 61.395 -59.197 64.6471 -54.7827 -175.3748 -57.9153 178.3509 63.2402 73.7692 -49.9645 -165.0753 -172.6903 63.5759 -51.5348 54.7077 -65.8095 178.1537 174.9975 54.4803 -61.5565 -69.9212 169.5616 53.5248 172.3861 -67.3561 53.2623 52.3228 172.5805 -66.8011 -62.5855 57.6722 178.2906 58.8615 -62.5172 179.6842 -176.2401 62.3812 -55.4174 -60.7072 177.9142 60.1155 36.2103 -85.2568 159.4303 160.576 39.109 -76.2039 -84.0224 154.5106 39.1977 -59.3684 62.2812 179.6614 59.8742 -178.4762 -61.096 178.3917 -59.9587 57.4214 8.0169 -174.666 -177.6612 -0.3441 174.6377 -5.2966 0.3207 -179.6136 -10.9455 171.6916 111.6949 -65.668 -133.9913 48.6459 0.2574 -179.0341 177.7004 -1.5911 -0.1971 179.7669 179.7382 -0.2979 -0.124 -179.4895 179.1585 -0.2071 0.0901 -179.874 179.4597 -0.5043 64.5173 -60.1666 -177.9782 -114.8253 120.4908 2.6791 -63.0453 177.2146 56.6382 62.2651 -57.475 -178.0514 179.5501 59.8099 -60.7664 -56.5657 -176.9838 63.5006 178.4042 57.9861 -61.5295 61.1334 -59.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:20,21,13,11,9,18,10,14,6,7,5,16,15,19,17,12,8,3,4,2,1/E:(1,2)/CRV:6.3,8.3,12.3,13.2,15.3,16.3,17.3,21.1/rA:48N1CCCCCCC3CCCC3CC3C2C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5s7;s6;s2;s8s10;s4;s8;s1s4;s12;s16;s14s17;s17;s19;s19;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.065649 0.000000 3.572519 1.573579 0.000000 2.640792 2.659851 1.577891 0.000000 4.559050 1.555588 2.539284 2.990396 0.000000 3.868467 2.552419 1.540919 2.628906 3.908768 0.000000 3.445911 3.028657 2.560438 1.545934 2.501179 3.965398 0.000000 3.622218 1.535539 2.562511 3.334248 2.614545 2.946438 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3.900771 6.870272 4.457196 6.038248 7.313208 6.570757 7.376389 7.120102 4.677551 5.947641 5.842007 5.904057 6.339557 5.412982 4.860937 8.432891 8.136562 8.505145 2.473648 4.333553 0.000000 6.405172 6.373258 7.321646 7.702536 6.991514 7.208091 8.191465 4.861344 7.274139 5.956156 6.884794 4.623641 9.037070 4.004759 6.834454 3.448950 2.141982 2.596846 1.109136 2.162918 2.162750 8.322360 6.605504 8.026340 8.089030 7.495268 9.085237 8.642404 6.426345 7.943146 6.162982 6.102410 7.989176 6.695066 6.637424 9.541998 9.003198 9.766216 4.660165 3.830458 2.333859 0.000000 5.064191 6.625499 6.919545 6.983625 7.545768 6.428846 7.882197 5.166453 7.508892 4.922687 7.448178 4.223031 7.939985 5.080714 5.801599 2.944883 2.837510 4.091938 2.205103 1.105855 2.832721 8.019708 7.611768 8.571447 6.966166 6.978574 8.860342 8.146723 6.624214 8.384539 4.629691 4.956952 8.459257 7.107324 7.663131 8.335366 7.607351 8.848848 6.057425 2.495907 4.554071 3.094970 0.000000 6.472995 7.776291 8.320091 8.410710 8.529448 7.967050 9.117813 6.245427 8.513038 6.497710 8.519237 5.554634 9.498463 5.775731 7.235401 4.205286 3.508493 4.509520 2.201205 1.106300 2.789244 9.412152 8.386560 9.598170 8.606226 8.442970 10.118035 9.365009 7.555960 9.264859 6.319333 6.533058 9.589318 8.228425 8.528297 9.861743 9.262879 10.394808 6.599821 3.986889 4.549112 2.504492 1.788487 0.000000 4.939822 6.551175 7.072991 6.966726 7.129453 6.969982 7.532807 5.084819 6.922016 5.620023 7.523338 4.589280 8.112734 4.611928 5.739910 3.477907 2.788889 3.528907 2.206139 1.104555 3.523324 8.170558 7.038737 8.223982 7.618279 7.589117 8.571991 7.701483 5.912659 7.630500 5.360598 5.945838 8.553040 7.422962 7.574765 8.388150 8.010351 9.034049 5.383590 3.577866 3.674598 2.517274 1.783631 1.794015 0.000000 7.354950 6.510963 7.369033 8.164019 7.524653 6.840596 8.944198 5.123386 8.196120 5.606270 6.540260 4.568773 9.352479 4.692848 7.549823 3.431492 2.798917 3.614010 2.207052 3.524604 1.105053 8.267963 7.234473 8.396232 7.705081 6.808653 9.677810 9.604076 7.580952 9.018670 6.080365 5.316946 7.607793 5.981973 6.358840 10.078250 9.135254 9.940338 5.488988 3.488840 3.799140 2.521020 3.851731 3.804565 4.381871 0.000000 7.704552 7.757495 8.472253 9.022968 8.725773 7.905612 9.838498 6.264736 9.152078 6.495979 8.030214 5.547888 10.148848 5.812204 8.155057 4.186384 3.513169 4.546206 2.200449 2.792887 1.106171 9.464632 8.481839 9.684956 8.656927 8.047781 10.688160 10.345871 8.383479 9.968249 6.696343 6.213532 9.111431 7.510559 7.923877 10.753492 9.859595 10.872890 6.647657 3.946538 4.603563 2.500625 3.172478 2.569517 3.804629 1.792500 0.000000 6.615783 6.614400 7.117517 7.742218 7.787263 6.357160 8.742786 5.201753 8.261428 4.925643 6.875777 4.221975 8.739620 5.135940 6.956351 2.922753 2.851397 4.144875 2.205953 2.828043 1.106134 8.093465 7.733897 8.684911 7.036463 6.485548 9.538309 9.302612 7.595245 9.193330 5.151773 4.515194 7.906436 6.242625 6.973405 9.413529 8.352273 9.432210 6.124635 2.428206 4.621389 3.095738 2.656229 3.158242 3.849150 1.786694 1.786131 0.000000 0.5614823 0.2094128 0.1979607 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= 257 257 257 258 259 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 14854 LenP2D= 47592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -831.444580290399 -831.582531787507 -0.137951497108 -831.839550829670 -0.257019042163 -831.179032049302 0.660518780368 -831.815517131031 -0.636485081729 -831.906207375878 -0.090690244846 -831.906475411374 -0.000268035496 -831.906562267491 -0.000086856116 -831.906569091212 -0.000006823721 -831.906428282607 0.000140808605 -831.906429029269 -0.000000746661 -831.906428564640 0.000000464629 -831.906429295988 -0.000000731348 -831.906429325253 -0.000000029265 -831.906429327449 -0.000000002196 -831.906429327772 -0.000000000322 -831.906429327758 0.000000000014 -831.906429328 17 8.283335843674e+02 -5.454318695738e+03 2.032272527463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04118264e+00 8.25558896e-01 5.98355795e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052748412 -0.043974746 -0.027840045 -0.001963413 0.005278921 0.001161338 0.003204478 0.003471509 0.003420405 -0.001868816 -0.001357638 0.001176551 0.003969204 -0.001471361 -0.000117771 -0.002702310 0.002820446 0.001818510 0.001007149 0.002474403 -0.008831044 -0.006347772 -0.000491635 -0.005122683 -0.000297315 0.000818284 -0.003288692 0.001001496 -0.003128708 0.001929745 -0.001836570 -0.001592064 0.004348537 0.001575801 -0.004397608 0.001841855 -0.000122193 -0.006948120 0.004023248 -0.003343555 0.003542758 -0.001602450 -0.049427133 0.043754373 0.026942619 -0.011394548 0.001497032 0.005199647 0.011824718 -0.006440879 0.001317858 -0.007951344 0.011728143 -0.006632744 0.019827203 -0.007366358 -0.001273984 -0.000990153 -0.000150526 -0.003247707 0.000485393 0.003186334 0.000414407 -0.007434630 0.002474293 -0.001886709 0.006733622 0.004929636 -0.000052927 -0.004997510 0.002348567 0.005750244 -0.004942047 -0.005844148 0.000453584 -0.001953523 0.006543559 0.001768957 -0.005313726 0.001564164 0.005460544 -0.001401620 -0.006852641 -0.001054476 0.006290317 -0.004019850 -0.002049169 -0.003100450 0.002723571 -0.006080746 0.002561184 -0.006090314 -0.002791915 0.004202494 -0.001625036 0.005385790 -0.007808995 0.001829698 0.002145080 0.003109593 -0.002341182 0.003987394 0.002562267 0.002775709 -0.004473638 -0.001099905 -0.001849393 -0.004988265 0.002119556 -0.002388988 0.004496032 -0.003328049 0.005264557 0.002121449 -0.006144160 0.004074851 -0.003252092 0.002105019 -0.004536158 0.003036887 0.005404067 0.001837102 -0.003998482 0.000770171 0.005001281 -0.005045279 -0.002661329 -0.003763081 0.004765304 0.006956245 -0.001477408 -0.000908592 -0.003688425 -0.001743415 -0.004707008 -0.000412889 0.005947574 0.002760449 0.006692045 -0.001770235 -0.001125750 -0.002618054 -0.004265272 0.004645736 0.052748412 0.009647648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.917475279853 -831.917490958724 -0.000015678871 -831.917490009992 0.000000948732 -831.917491101054 -0.000001091062 -831.917491200542 -0.000000099489 -831.917491205238 -0.000000004696 -831.917491206825 -0.000000001587 -831.917491206869 -0.000000000044 -831.917491206848 0.000000000021 -831.917491207 9 8.273060038416e+02 -5.416941569852e+03 2.014152602067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 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 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 -13.999512 -9.952433 -9.933663 -9.919132 -9.916223 -9.905910 -9.901202 -9.900904 -9.899757 -9.899242 -9.897013 -9.895919 -9.893296 -9.892552 -9.892381 -9.890240 -9.888856 -9.885518 -9.884753 -9.876299 -9.873171 -0.826949 -0.790391 -0.766497 -0.733784 -0.719627 -0.704748 -0.684379 -0.654685 -0.643846 -0.619257 -0.610939 -0.604299 -0.579308 -0.557568 -0.549322 -0.536511 -0.509809 -0.505017 -0.475537 -0.438864 -0.434604 -0.424167 -0.419404 -0.403779 -0.399210 -0.393497 -0.379978 -0.375601 -0.368315 -0.360497 -0.359080 -0.357845 -0.355889 -0.352700 -0.349934 -0.340871 -0.329975 -0.329167 -0.326255 -0.318590 -0.313276 -0.311779 -0.299366 -0.296419 -0.295512 -0.289899 -0.283855 -0.282656 -0.279806 -0.274923 -0.269425 -0.259976 -0.256256 -0.249074 -0.204740 -0.196191 -0.029558 -0.020855 -0.002028 0.002261 0.061522 0.075042 0.079126 0.093032 0.094964 0.098304 0.101926 0.110118 0.114410 0.117923 0.119032 0.121617 0.127344 0.133858 0.134432 0.138790 0.141496 0.146007 0.151497 0.155170 0.158229 0.162957 0.167002 0.169506 0.172184 0.173010 0.180330 0.182620 0.188469 0.190306 0.196429 0.200424 0.201002 0.203163 0.207661 0.212623 0.219579 0.223338 0.226885 0.227822 0.234757 0.238503 0.242960 0.251127 0.256549 0.262693 0.268508 0.273730 0.279283 0.289827 0.293224 0.301508 0.308592 0.310841 0.317128 0.322717 0.330762 0.337574 0.340721 0.343263 0.356654 0.361634 0.365450 0.367677 0.373360 0.380858 0.386213 0.387986 0.398452 0.407756 0.413640 0.416117 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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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 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 1 N 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 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.16041 0.82962 0.94835 0.76105 0.93473 0.91759 0.86571 0.19315 0.20419 0.21591 1.17436 0.81383 0.71560 0.58483 0.85514 0.85274 0.86321 0.02458 -0.04508 -0.02462 1.17437 0.81392 0.71569 0.66227 0.89354 0.85142 0.84985 0.11335 0.02470 0.01921 1.17438 0.81390 0.72730 0.52457 0.83712 0.86177 0.88103 -0.04041 -0.03082 -0.04531 1.17429 0.81412 0.71991 0.66542 0.90372 0.88597 0.86866 0.18653 0.15748 0.09995 1.17425 0.81412 0.71569 0.68627 0.87075 0.91478 0.88377 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AuxInfo=1/0/N:20,21,13,11,9,18,10,14,6,7,5,16,15,19,17,12,8,3,4,2,1/E:(1,2)/CRV:6.3,8.3,12.3,13.2,15.3,16.3,17.3,21.1/rA:48N1CCCCCCC3CCCC3CC3C2C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5s7;s6;s2;s8s10;s4;s8;s1s4;s12;s16;s14s17;s17;s19;s19;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000095346 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,13,11,9,18,10,14,6,7,5,16,15,19,17,12,8,3,4,2,1/E:(1,2)/CRV:6.3,8.3,12.3,13.2,15.3,16.3,17.3,21.1/rA:48N1CCCCCCC3CCCC3CC3C2C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5s7;s6;s2;s8s10;s4;s8;s1s4;s12;s16;s14s17;s17;s19;s19;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21338.inp" -scrdir="/scratch/" chk=000095346-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 000095346 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000589 0.000118 0.076654 0.025046 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.578498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.5655103761 264 612 264 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 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6.245427 8.513038 6.497710 8.519237 5.554634 9.498464 5.775731 7.235402 4.205286 3.508493 4.509520 2.201205 1.106300 2.789243 9.412151 8.386561 9.598170 8.606226 8.442970 10.118035 9.365009 7.555960 9.264859 6.319333 6.533057 9.589319 8.228425 8.528297 9.861744 9.262879 10.394808 6.599821 3.986889 4.549112 2.504492 1.788488 0.000000 4.939822 6.551176 7.072991 6.966727 7.129453 6.969982 7.532808 5.084819 6.922017 5.620023 7.523338 4.589280 8.112735 4.611929 5.739911 3.477907 2.788889 3.528907 2.206139 1.104554 3.523324 8.170558 7.038737 8.223982 7.618280 7.589117 8.571991 7.701483 5.912659 7.630501 5.360598 5.945838 8.553041 7.422961 7.574765 8.388151 8.010351 9.034050 5.383590 3.577866 3.674598 2.517274 1.783631 1.794015 0.000000 7.354950 6.510963 7.369034 8.164019 7.524652 6.840596 8.944198 5.123386 8.196121 5.606270 6.540260 4.568774 9.352480 4.692848 7.549824 3.431493 2.798917 3.614010 2.207053 3.524606 1.105054 8.267963 7.234473 8.396232 7.705082 6.808653 9.677811 9.604076 7.580952 9.018671 6.080365 5.316945 7.607793 5.981972 6.358840 10.078251 9.135253 9.940338 5.488988 3.488841 3.799140 2.521021 3.851732 3.804565 4.381872 0.000000 7.704552 7.757495 8.472253 9.022968 8.725772 7.905612 9.838498 6.264736 9.152078 6.495979 8.030214 5.547888 10.148848 5.812204 8.155057 4.186385 3.513169 4.546206 2.200449 2.792887 1.106171 9.464631 8.481839 9.684955 8.656927 8.047781 10.688160 10.345870 8.383479 9.968249 6.696343 6.213531 9.111432 7.510559 7.923877 10.753492 9.859595 10.872890 6.647658 3.946538 4.603563 2.500625 3.172479 2.569516 3.804628 1.792501 0.000000 6.615783 6.614400 7.117517 7.742218 7.787262 6.357160 8.742786 5.201752 8.261428 4.925643 6.875777 4.221976 8.739620 5.135939 6.956351 2.922753 2.851397 4.144875 2.205953 2.828043 1.106134 8.093464 7.733897 8.684911 7.036463 6.485548 9.538309 9.302611 7.595244 9.193330 5.151773 4.515194 7.906437 6.242625 6.973405 9.413529 8.352272 9.432209 6.124635 2.428206 4.621389 3.095738 2.656229 3.158242 3.849149 1.786694 1.786131 0.000000 C20H27N 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,13,11,9,18,10,14,6,7,5,16,15,19,17,12,8,3,4,2,1/E:(1,2)/CRV:6.3,8.3,12.3,13.2,15.3,16.3,17.3,21.1/rA:48N1CCCCCCC3CCCC3CC3C2C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5s7;s6;s2;s8s10;s4;s8;s1s4;s12;s16;s14s17;s17;s19;s19;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5614823 0.2094128 0.1979607 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= 16290 NPrTT= 81525 LenC2= 14854 LenP2D= 47592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -831.487864858075 -831.612406151887 -0.124541293812 -831.834442899251 -0.222036747364 -830.949137615380 0.885305283871 -831.788108454470 -0.838970839090 -831.916344878886 -0.128236424416 -831.917242465635 -0.000897586749 -831.917363767618 -0.000121301983 -831.917378341837 -0.000014574219 -831.917381555225 -0.000003213388 -831.917386289234 -0.000004734009 -831.917382284608 0.000004004626 -831.917386736569 -0.000004451961 -831.917386913630 -0.000000177060 -831.917386916655 -0.000000003025 -831.917386917184 -0.000000000529 -831.917386917219 -0.000000000035 -831.917386917277 -0.000000000059 -831.917386917 18 8.273065939189e+02 -5.416942069863e+03 2.014152578651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652436 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= 820000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.28D+02 7.79D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.32D+02 1.99D+00. 144 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 6.95D-01 6.77D-02. 144 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.44D-04 1.26D-03. 65 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.67D-08 2.58D-05. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.13D-12 2.48D-07. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.64D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.19D-15 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.449 -10.624 191.408 -10.546 -10.007 179.576 412.310 -38.857 350.868 -39.230 -36.465 323.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9209S 2017-06-20T21:51:29.000+02:00 -13.99951 -9.95242 -9.93366 -9.91913 -9.91621 -9.90591 -9.90119 -9.90091 -9.89976 -9.89924 -9.89701 -9.89591 -9.89327 -9.89254 -9.89238 -9.89024 -9.88886 -9.88552 -9.88477 -9.87630 -9.87316 -0.82695 -0.79039 -0.76650 -0.73379 -0.71962 -0.70475 -0.68438 -0.65468 -0.64385 -0.61926 -0.61094 -0.60430 -0.57931 -0.55757 -0.54932 -0.53651 -0.50981 -0.50502 -0.47554 -0.43887 -0.43460 -0.42417 -0.41939 -0.40378 -0.39921 -0.39349 -0.37998 -0.37560 -0.36831 -0.36050 -0.35908 -0.35785 -0.35589 -0.35270 -0.34993 -0.34088 -0.32998 -0.32917 -0.32626 -0.31859 -0.31328 -0.31178 -0.29937 -0.29642 -0.29552 -0.28990 -0.28386 -0.28266 -0.27981 -0.27493 -0.26943 -0.25998 -0.25626 -0.24908 -0.20474 -0.19619 -0.02955 -0.02086 -0.00204 0.00227 0.06153 0.07506 0.07913 0.09303 0.09497 0.09830 0.10193 0.11013 0.11441 0.11792 0.11903 0.12162 0.12735 0.13387 0.13444 0.13880 0.14149 0.14601 0.15150 0.15518 0.15824 0.16295 0.16700 0.16951 0.17218 0.17301 0.18034 0.18262 0.18848 0.19030 0.19643 0.20042 0.20101 0.20316 0.20766 0.21263 0.21958 0.22335 0.22689 0.22782 0.23475 0.23851 0.24296 0.25112 0.25655 0.26269 0.26852 0.27373 0.27929 0.28983 0.29323 0.30151 0.30857 0.31084 0.31713 0.32273 0.33077 0.33758 0.34072 0.34326 0.35665 0.36163 0.36544 0.36768 0.37337 0.38086 0.38620 0.38799 0.39845 0.40774 0.41364 0.41612 0.42116 0.42616 0.43140 0.43622 0.44258 0.44712 0.45419 0.46357 0.46729 0.47479 0.48937 0.49226 0.50775 0.51041 0.52623 0.53264 0.53769 0.54997 0.55498 0.56555 0.57357 0.58168 0.59478 0.60441 0.60773 0.61754 0.62913 0.65669 0.66062 0.67271 0.69010 0.69708 0.71780 0.72236 0.73673 0.75411 0.80167 0.81795 0.83670 0.85597 0.86240 0.87825 0.88845 0.90611 0.91727 0.93961 0.94955 0.95801 0.96641 0.97014 0.98818 1.00099 1.01180 1.02009 1.02296 1.03631 1.06038 1.06908 1.08098 1.09435 1.09679 1.10650 1.11483 1.12650 1.13505 1.13712 1.14253 1.15505 1.15996 1.17296 1.18586 1.18966 1.20651 1.22559 1.23044 1.24548 1.26280 1.26768 1.27758 1.31213 1.31810 1.35360 1.36862 1.41815 1.42657 1.43893 1.47160 1.49941 1.53129 1.55402 22.36283 22.47318 22.55694 22.57313 22.59559 22.61970 22.62268 22.63301 22.63747 22.64171 22.66506 22.67294 22.68852 22.69843 22.71222 22.72866 22.74429 22.76664 22.78314 22.83937 31.52918 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.030725 0.184991 -0.118266 0.296812 -0.475221 -0.542737 -0.469256 0.329218 -0.416897 -0.588475 -0.771346 0.271478 -0.756815 -0.423100 -0.232655 -0.579718 0.583317 -0.522150 -0.242007 -0.689327 -0.699415 0.184982 0.202435 0.191525 0.216120 0.222143 0.199751 0.221244 0.246240 0.196173 0.251910 0.224354 0.208903 0.233023 0.223935 0.231736 0.232154 0.217195 0.221686 0.232931 0.229153 0.206410 0.213806 0.206552 0.231795 0.225059 0.210560 0.210522 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 N C C C C C C C C C C C C C C C C C C C C -0.030725 0.184991 0.066716 0.296812 -0.081261 -0.104474 -0.048261 0.329218 0.025515 -0.112211 -0.105485 0.271478 -0.075731 -0.201415 -0.232655 -0.346787 0.583317 -0.292997 -0.035598 -0.037174 -0.053273 0.00000 -9.74696448e-01 8.16318933e-01 7.26911385e-01 2.55449204e+02 -1.06238353e+01 1.91408495e+02 -1.05455451e+01 -1.00069415e+01 1.79575532e+02 -26.2804 -11.4907 -0.0005 -0.0004 0.0005 4.3470 23.1590 32.7667 51.1746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1109 31.8993 50.3873 75.2299 108.9300 134.9418 147.6345 163.5469 180.1465 190.5370 208.6542 211.4347 218.8954 234.9826 243.9073 263.6638 279.1323 279.9296 322.0051 333.5251 345.5723 360.2411 372.4373 390.6066 421.4008 438.8494 456.1390 461.3036 474.2954 514.7625 520.6612 539.4708 579.9077 597.7577 611.9838 643.6989 659.3867 697.8561 734.1023 755.8352 807.1881 810.2726 832.5428 846.2375 855.5246 877.4406 893.4312 905.4907 911.8088 917.8553 929.5513 949.9866 951.8479 955.7955 966.0087 973.2181 1009.9169 1029.2618 1041.0503 1058.6025 1071.4945 1076.4923 1093.7825 1098.5085 1112.2081 1113.2111 1134.5114 1142.7182 1156.2902 1169.2432 1180.5769 1189.6595 1206.0539 1214.8941 1224.9327 1239.5737 1257.0161 1268.0251 1292.2596 1307.3444 1308.6181 1321.2336 1322.5327 1331.9403 1340.8563 1345.5205 1354.0806 1359.2867 1376.0636 1380.0856 1380.6078 1384.7363 1394.8931 1419.2308 1456.2691 1460.7706 1464.2390 1465.8296 1465.9444 1467.6507 1468.3721 1471.7908 1476.5784 1478.5171 1482.3943 1484.8884 1500.2203 1502.9555 1580.0239 1621.0891 2172.7000 2946.6846 2963.6347 2968.7807 2971.7237 2972.8373 2975.6462 2976.7116 2977.0139 2985.7839 2988.1888 3006.5729 3020.1359 3036.8016 3039.5831 3048.5802 3051.5175 3062.0350 3064.9988 3072.1030 3076.1789 3081.9274 3082.2753 3084.9106 3100.4524 3103.2589 3112.8966 3143.4802 3.0535 3.8808 4.3096 3.4878 3.7467 3.9332 5.6250 3.1276 2.4804 1.1936 1.7795 1.1569 1.5086 1.6629 1.1830 2.8500 2.9879 2.3524 2.9463 2.7473 2.8185 2.3704 2.8754 3.6269 3.1280 2.7973 3.2220 3.1544 2.9008 4.4446 3.0828 3.0372 3.7605 3.6673 2.8668 3.1227 3.3529 4.7121 3.0320 3.5249 2.3344 1.9431 1.4489 3.0763 1.6315 2.1626 1.8219 2.2081 1.6722 1.2143 2.1613 1.6430 1.5686 1.5264 1.9640 1.5706 2.7218 1.9420 1.6049 2.1166 1.7138 1.6840 1.6960 3.9733 2.2030 2.5329 2.1980 2.0928 1.6834 1.6621 1.3412 1.5695 2.3779 1.5800 1.6514 2.3062 1.5859 1.3475 1.5433 1.3305 1.4283 1.4478 1.7111 1.4427 1.4908 1.8552 1.4489 1.3954 1.1968 2.2300 1.3918 1.2629 1.2194 2.7927 1.0768 1.0778 1.1110 1.0597 1.0461 1.0517 1.0817 1.0681 1.1181 1.0482 1.0796 1.0852 1.3592 1.4911 6.7533 6.3946 12.6294 1.0823 1.0580 1.0466 1.0614 1.0350 1.0490 1.0601 1.0697 1.0363 1.0615 1.0717 1.0899 1.0957 1.0960 1.1035 1.1008 1.0978 1.1000 1.0992 1.1003 1.0997 1.0996 1.0984 1.0991 1.0901 1.0874 1.0940 0.0010 0.0023 0.0064 0.0116 0.0262 0.0422 0.0722 0.0493 0.0474 0.0255 0.0456 0.0305 0.0426 0.0541 0.0415 0.1167 0.1372 0.1086 0.1800 0.1801 0.1983 0.1812 0.2350 0.3260 0.3273 0.3174 0.3950 0.3955 0.3845 0.6939 0.4924 0.5208 0.7451 0.7721 0.6326 0.7623 0.8589 1.3521 0.9627 1.1865 0.8961 0.7516 0.5917 1.2980 0.7036 0.9810 0.8568 1.0667 0.8191 0.6028 1.1003 0.8736 0.8374 0.8216 1.0798 0.8764 1.6356 1.2121 1.0248 1.3975 1.1593 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