Gaussian 09 GINC-KIMIK2124 CBGUSER 000078360 EM64L-G09RevD.01 13-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 228.1586999999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2191.inp" -scrdir="/scratch/" chk=000078360.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 000078360 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 47 18 48 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 1.421 0.9724 1.3579 0.9809 1.2219 1.5317 1.5326 1.0972 1.0975 1.5306 1.0969 1.097 1.5323 1.0974 1.0973 1.5307 1.0964 1.0964 1.5306 1.0968 1.0967 1.5319 1.097 1.097 1.5325 1.0971 1.097 1.532 1.0974 1.0976 1.5329 1.0971 1.0969 1.5275 1.0969 1.097 1.5293 1.0972 1.0972 1.5228 1.0971 1.097 1.5095 1.0961 1.0958 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 1 1 1 15 15 45 2 2 3 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 47 48 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 15 45 46 45 46 46 3 16 16 107.0455 111.8874 115.813 108.8087 108.5707 108.6933 108.2341 106.3141 113.4508 108.9624 108.7708 109.4985 109.1864 106.7525 115.6908 108.6714 108.311 108.5895 108.8577 106.3252 111.0672 109.779 109.4558 109.7069 109.526 107.2243 113.249 108.9931 109.0672 109.0823 109.4433 106.8025 113.4839 109.1805 109.509 109.063 108.6373 106.7464 113.2881 108.9666 109.3697 109.1539 109.0728 106.7837 115.876 108.7808 108.344 108.7028 108.4262 106.2982 113.2368 108.9678 109.2504 108.9894 109.3664 106.8286 113.5326 108.7801 108.9303 109.5151 109.129 106.7288 112.3665 109.6037 109.2639 109.2791 109.672 106.4824 111.5475 110.1832 110.1879 109.3614 109.5248 105.874 113.1531 109.3595 109.4936 107.8301 108.1025 108.8046 108.85 108.5654 108.515 110.9254 110.9047 109.0169 123.6947 110.0582 126.2339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 48 48 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 43 43 44 44 1 1 1 2 2 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 45 46 3 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 1 45 46 1 45 46 1 45 46 2 3 2 3 2 3 179.9969 -59.1543 59.2033 -0.4705 -179.2228 176.5673 -61.1729 54.8464 -60.6907 61.5692 177.5884 54.6171 176.8769 -67.1039 -177.6064 -55.1965 59.9136 59.5908 -177.9993 -62.8892 -55.4772 66.9327 -177.9572 -178.9424 59.5547 -57.8819 59.0958 -62.4072 -179.8437 -57.4537 -178.9567 63.6068 -176.7546 -55.1418 61.1173 60.792 -177.5951 -61.3361 -54.565 67.0478 -176.6931 176.399 -61.7193 54.8254 -62.0559 59.8258 176.3706 55.3798 177.2615 -66.1938 179.6992 -58.5893 57.8007 58.1364 179.8479 -63.7621 -58.3828 63.3287 179.7187 177.5021 -59.7204 55.4329 55.555 178.3325 -66.5142 -60.4386 62.339 177.4922 176.8369 55.369 -61.009 55.2304 -66.2375 177.3845 -61.0988 177.4333 61.0553 -176.4368 61.3595 -54.6191 60.7445 -61.4592 -177.4378 -54.4112 -176.6149 67.4065 -177.2855 -55.5801 60.7482 -55.8297 65.8757 -177.796 60.6252 -177.6694 -61.3411 -178.3024 -56.6403 59.8248 -56.5071 65.1549 -178.3799 59.9907 -178.3473 -61.8822 -177.0585 -56.8447 62.2867 61.0513 -178.7349 -59.6034 -55.3244 64.8894 -175.9791 -179.3593 61.2523 -60.0454 58.5041 -60.8843 177.818 -57.1042 -176.4926 62.2097 178.8493 0.1363 57.7671 -120.9459 -59.7094 121.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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= 14196 NPrTT= 69846 LenC2= 9569 LenP2D= 29647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00311 0.00331 0.00337 0.00342 0.00344 0.00347 0.00352 0.00359 0.00365 0.00393 0.00451 0.00537 0.00639 0.01411 0.02246 0.03435 0.03440 0.03447 0.03448 0.03450 0.03452 0.03456 0.03471 0.03510 0.03528 0.03582 0.03655 0.04393 0.04582 0.04699 0.04792 0.04796 0.04798 0.04801 0.04803 0.04804 0.04804 0.04806 0.04820 0.04838 0.04882 0.05161 0.05471 0.06128 0.08258 0.08376 0.08384 0.08432 0.08441 0.08445 0.08448 0.08449 0.08452 0.08456 0.08462 0.08511 0.09479 0.11499 0.12141 0.12195 0.12237 0.12238 0.12282 0.12286 0.12288 0.12291 0.12291 0.12294 0.12307 0.12343 0.13309 0.13563 0.14930 0.17065 0.21056 0.21831 0.21860 0.21898 0.21904 0.21905 0.21908 0.21909 0.21909 0.21910 0.21923 0.21954 0.22001 0.23088 0.23811 0.25169 0.28948 0.29177 0.29194 0.29205 0.29232 0.29246 0.29270 0.29363 0.29369 0.29405 0.29484 0.30079 0.30436 0.30758 0.33736 0.33934 0.33957 0.33968 0.33978 0.33982 0.33985 0.33992 0.34004 0.34009 0.34011 0.34013 0.34014 0.34016 0.34019 0.34021 0.34026 0.34029 0.34037 0.34037 0.34046 0.34063 0.34078 0.34101 0.34165 0.34223 0.34271 0.34527 0.43042 0.47413 0.51110 0.52794 0.86918 RFO step: Lambda=-1.41390829D-08. 1 2 0.00041639 0.00000019 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.78666 1.87153 2.65926 1.88206 2.36245 2.92025 2.92034 2.09811 2.09812 2.92027 2.09810 2.09812 2.92019 2.09801 2.09800 2.92026 2.09804 2.09805 2.92006 2.09816 2.09816 2.92000 2.09818 2.09818 2.92000 2.09753 2.09752 2.92061 2.09752 2.09754 2.91851 2.09840 2.09839 2.92056 2.09848 2.09847 2.91077 2.09179 2.09172 2.89225 2.09265 2.09265 2.86417 2.09393 2.09377 2.10245 2.10246 1.90996 1.90202 1.97844 1.90684 1.90682 1.90694 1.90696 1.85369 1.97836 1.90689 1.90689 1.90696 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1.90695 1.90700 1.85368 1.97837 1.90690 1.90693 1.90692 1.90691 1.85367 1.97811 1.90689 1.90689 1.90709 1.90706 1.85366 1.97841 1.90690 1.90693 1.90690 1.90692 1.85362 1.97765 1.90660 1.90662 1.90745 1.90750 1.85394 1.97739 1.90676 1.90679 1.90745 1.90743 1.85396 1.97687 1.90736 1.90736 1.90723 1.90719 1.85379 1.97746 1.90772 1.90770 1.90642 1.90640 1.85408 1.97076 1.90524 1.90521 1.91222 1.91205 1.85473 1.96916 1.90428 1.90426 1.91352 1.91352 1.85561 1.95692 1.91751 1.91764 1.90963 1.90955 1.84947 1.96708 1.91980 1.91980 1.89466 1.89457 1.86485 1.97835 1.93834 1.93888 1.88051 1.88107 1.84012 1.86956 1.93282 1.93278 1.91971 1.91966 1.88957 2.12228 1.93630 2.22460 -3.14057 -1.04714 1.04928 0.00045 -3.14078 -3.14157 -1.01054 1.01057 -1.01053 1.12050 -3.14157 1.01051 3.14154 -1.12053 3.14137 -1.01074 1.01033 1.01039 3.14146 -1.12065 -1.01080 1.12028 3.14135 3.14157 1.01053 -1.01053 1.01055 -1.12049 -3.14155 -1.01056 3.14158 1.12052 -3.14155 -1.01055 1.01055 1.01067 -3.14151 -1.12041 -1.01061 1.12039 3.14149 -3.14146 -1.01052 1.01079 -1.01042 1.12052 -3.14136 1.01063 3.14157 -1.12031 3.14150 -1.01095 1.01081 1.01097 -3.14148 -1.11972 -1.01110 1.11964 3.14140 3.14143 -1.01139 1.01110 1.01087 3.14124 -1.11946 -1.01117 1.11920 -3.14150 -3.14113 1.01060 -1.00991 1.01124 -1.12022 -3.14072 -1.01034 3.14138 1.12088 3.14158 1.01024 -1.01026 1.01049 -1.12086 -3.14135 -1.01055 3.14129 1.12079 -3.14129 -1.01379 1.01440 -1.01376 1.11375 -3.14125 1.01452 -3.14116 -1.11297 -3.14156 -1.02466 1.02485 -1.01542 1.10148 -3.13219 1.01550 3.13240 -1.10127 -3.13916 -1.01920 1.02294 1.01203 3.13198 -1.10906 -1.00705 1.11291 -3.12813 -3.14116 1.04024 -1.03944 1.01089 -1.09090 3.11261 -1.01009 -3.11188 1.09163 -3.13682 0.00517 0.99429 -2.14690 -0.98365 2.15834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002517 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.848352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 47 18 48 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 1.4746 0.9904 1.4072 0.9959 1.2502 1.5453 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5453 1.1102 1.1102 1.5453 1.1102 1.1102 1.5452 1.1103 1.1103 1.5452 1.1103 1.1103 1.5452 1.11 1.11 1.5455 1.11 1.11 1.5444 1.1104 1.1104 1.5455 1.1105 1.1105 1.5403 1.1069 1.1069 1.5305 1.1074 1.1074 1.5157 1.1081 1.108 1.1126 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 1 1 1 15 15 45 2 2 3 1 2 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 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109.8629 109.8736 109.4139 109.4093 105.9653 112.7066 109.9985 109.9972 108.5581 108.5469 106.8454 113.3547 111.0559 111.0856 107.7473 107.7806 105.4292 107.1207 110.7403 110.7391 109.9921 109.9858 108.2667 121.5957 110.9479 127.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 48 48 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 43 43 44 1 1 1 2 2 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 15 45 46 3 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 1 45 46 1 45 46 1 45 46 2 3 2 3 2 -179.9304 -59.9847 60.1322 0.0272 -179.9519 -180.0003 -57.8989 57.9005 -57.8993 64.202 -179.9986 57.8979 179.9993 -64.2013 179.9845 -57.9134 57.8846 57.8865 179.9886 -64.2134 -57.918 64.1841 179.9821 180.0003 57.8999 -57.8985 57.9011 -64.1993 -179.9977 -57.9019 179.9978 64.1993 -180.0092 -57.9126 57.8874 57.8958 -180.0077 -64.2076 -57.9161 64.1805 179.9805 -179.9913 -57.8977 57.9157 -57.89 64.2035 -179.983 57.9077 180.0012 -64.1853 179.9956 -57.922 57.9165 57.9264 -179.9912 -64.1527 -57.9304 64.152 179.9905 179.9947 -57.9429 57.9368 57.921 179.9835 -64.1369 -57.931 64.1314 -179.9889 -179.9628 57.9142 -57.852 57.9505 -64.1725 -179.9387 -57.8772 179.9998 64.2336 180.0107 57.8907 -57.8736 57.9069 -64.2131 -179.9774 -57.8892 179.9908 64.2265 -179.9667 -58.0692 58.1343 -58.0684 63.8291 -179.9674 58.143 -179.9595 -63.756 -179.9758 -58.6815 58.7452 -58.1562 63.1381 -179.4351 58.2091 179.5034 -63.0698 -179.826 -58.3585 58.641 58.0204 179.4879 -63.5126 -57.6622 63.8053 -179.1951 -179.9365 59.6403 -59.5184 57.9535 -62.4697 178.3717 -57.8362 -178.2593 62.582 -179.7255 0.2969 56.9695 -123.0081 -56.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.109575 0.000000 19.199283 2.275422 0.000000 10.071434 10.046178 9.254951 0.000000 8.817287 11.364283 10.387768 1.531712 0.000000 11.401477 8.774884 7.819622 1.532599 2.596030 0.000000 7.511701 12.604017 11.769285 2.560222 1.530569 3.953293 0.000000 12.661996 7.451792 6.758472 2.594749 3.976662 1.532252 5.152756 0.000000 6.310952 13.881280 12.893622 3.907198 2.523848 5.118734 1.530651 6.465616 0.000000 13.955016 6.235651 5.304802 3.950701 5.153492 2.557736 6.479267 1.530599 7.676053 0.000000 4.953919 15.156397 14.279581 5.118693 3.906687 6.465453 2.560892 7.708386 1.531852 9.011873 0.000000 15.219999 4.894504 4.383034 5.152235 6.495233 3.929555 7.711136 2.558497 9.004701 1.532475 10.266238 0.000000 3.756903 16.471559 15.476851 6.469044 5.120296 7.714292 3.954219 9.045520 2.596547 10.271178 1.532013 11.591978 0.000000 16.509976 3.718744 2.864120 6.479327 7.712635 5.116950 9.024663 3.928878 10.234359 2.559698 11.563593 1.532941 12.828558 0.000000 2.395075 17.715037 16.821019 7.676488 6.437385 9.014448 5.116885 10.266947 3.951253 11.565542 2.559101 12.825005 1.527492 14.119301 0.000000 17.758761 2.351286 2.439697 7.695059 9.021503 6.437845 10.252732 5.100613 11.535876 3.918826 12.805424 2.544177 14.124847 1.529300 15.364104 0.000000 1.421017 18.989931 17.991658 8.975202 7.642209 10.236248 6.436555 11.558143 5.118388 12.793056 3.903544 14.108252 2.522030 15.350117 1.522771 16.642361 0.000000 19.040816 1.357857 1.221856 8.997437 10.248611 7.652824 11.549257 6.422325 12.769938 5.095757 14.092109 3.897365 15.363542 2.536315 16.649133 1.509550 17.884792 0.000000 10.164779 10.125363 9.462105 1.097227 2.152616 2.151903 2.800974 2.833534 4.213213 4.231216 5.283959 5.276577 6.677791 6.664957 7.790102 7.794471 9.135581 9.136038 0.000000 10.095216 10.096957 9.471369 1.097492 2.149737 2.146149 2.750280 2.795466 4.168486 4.236918 5.193007 5.265653 6.612980 6.655593 7.716039 7.760803 9.070080 9.120169 1.756395 0.000000 8.951325 11.501986 10.397210 2.154360 1.096908 2.851320 2.160235 4.289940 2.753105 5.294519 4.204487 6.696786 5.243372 7.820475 6.621558 9.186213 7.725900 10.342562 2.480950 3.053020 0.000000 8.931312 11.429713 10.345309 2.151954 1.096993 2.800913 2.156301 4.231536 2.735190 5.248331 4.153081 6.646296 5.213393 7.760377 6.595140 9.112160 7.701369 10.276203 3.053508 2.512387 1.760760 0.000000 11.457691 8.900319 7.806273 2.151721 2.802259 1.097365 4.212450 2.150358 5.199877 2.795246 6.588675 4.218687 7.746523 5.233808 9.096816 6.606399 10.248938 7.732188 3.052627 2.505812 3.154098 2.559719 0.000000 11.548108 8.893094 7.767960 2.147028 2.831942 1.097330 4.263594 2.153796 5.267174 2.751046 6.685681 4.188189 7.834476 5.210470 9.187302 6.604890 10.339976 7.715735 2.479351 3.045335 2.646885 3.128498 1.756503 0.000000 7.591174 12.702815 11.971194 2.806340 2.163409 4.261895 1.096362 5.307062 2.162561 6.688246 2.825633 7.828136 4.245099 9.194677 5.238484 10.362250 6.616114 11.694157 2.600516 3.082354 2.507542 3.064678 4.762675 4.475550 0.000000 7.589559 12.616996 11.908198 2.788423 2.159331 4.213157 1.096426 5.240857 2.160301 6.634006 2.771260 7.765173 4.231434 9.124804 5.227329 10.276426 6.610462 11.616081 3.136079 2.526099 3.064642 2.506143 4.377986 4.764845 1.765237 0.000000 12.734529 7.549040 7.048132 2.804768 4.258420 2.155174 5.270226 1.096834 6.658020 2.154872 7.815251 2.782204 9.198390 4.226846 10.349520 5.237438 11.685298 6.612771 2.600297 3.076706 4.484124 4.757186 3.053902 2.519737 5.195018 5.413194 0.000000 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3.944062 12.886617 2.559253 14.204027 1.540311 15.461541 0.000000 1.474637 19.166996 18.167142 9.054332 7.724994 10.307577 6.487036 11.628209 5.142498 12.889329 3.940799 14.203869 2.560699 15.464464 1.530515 16.759810 0.000000 19.177920 1.407222 1.250156 9.037112 10.292619 7.710063 11.611636 6.469180 12.875106 5.128376 14.188206 3.921535 15.456915 2.553572 16.760207 1.515655 18.017509 0.000000 10.208803 10.189882 9.546247 1.110272 2.179977 2.180086 2.810965 2.810725 4.253285 4.252841 5.281802 5.281146 6.689857 6.684582 7.816926 7.801103 9.182483 9.163239 0.000000 10.209195 10.189745 9.549085 1.110280 2.179968 2.180109 2.810939 2.810995 4.253258 4.252933 5.281843 5.281392 6.689919 6.684966 7.817081 7.801357 9.182521 9.164407 1.775840 0.000000 9.054464 11.561408 10.451354 2.180010 1.110269 2.811115 2.180071 4.253233 2.811104 5.282273 4.252948 6.689451 5.282475 7.817953 6.685686 9.184809 7.805996 10.354682 2.535464 3.095494 0.000000 9.054924 11.561273 10.453933 2.180014 1.110278 2.811128 2.180057 4.253402 2.811090 5.282337 4.253020 6.689632 5.282575 7.818269 6.685887 9.185011 7.806061 10.355702 3.095504 2.535448 1.775823 0.000000 11.595074 9.018387 7.888577 2.180000 2.811204 1.110220 4.253479 2.180097 5.283177 2.810257 6.690467 4.252147 7.826327 5.274309 9.201939 6.668928 10.368557 7.793980 3.095527 2.535444 3.134330 2.582679 0.000000 11.594482 9.018859 7.885375 2.179987 2.810965 1.110215 4.253319 2.180076 5.282928 2.810393 6.690213 4.252182 7.825998 5.274107 9.201566 6.668958 10.368246 7.792896 2.535607 3.095534 2.582412 3.133981 1.775733 0.000000 7.644601 12.760462 12.035434 2.811043 2.180029 4.253431 1.110233 5.282674 2.180001 6.690285 2.809823 7.824798 4.252227 9.200926 5.272846 10.363988 6.664828 11.710015 2.582423 3.134032 2.535574 3.095550 4.787663 4.446079 0.000000 7.645191 12.760302 12.037636 2.811021 2.180023 4.253409 1.110238 5.282777 2.180019 6.690301 2.809981 7.824918 4.252394 9.201158 5.273147 10.364130 6.664948 11.710879 3.134036 2.582366 3.095554 2.535546 4.446102 4.787501 1.775727 0.000000 12.779816 7.627962 7.124367 2.810608 4.252840 2.179780 5.282377 1.110297 6.690294 2.180355 7.824950 2.809910 9.206277 4.248974 10.379443 5.258060 11.727816 6.644694 2.581843 3.134067 4.445372 4.787241 3.095427 2.535212 5.164265 5.461270 0.000000 12.780156 7.627585 7.128187 2.810426 4.252887 2.179794 5.282310 1.110298 6.690346 2.180417 7.824972 2.810016 9.206397 4.249462 10.379578 5.258200 11.727924 6.646190 3.133349 2.581935 4.787130 4.445792 2.535434 3.095420 5.460927 5.164301 1.776047 0.000000 6.547685 14.118428 13.023820 4.253245 2.810937 5.282959 2.179966 6.690651 1.110307 7.825855 2.180309 9.206194 2.810756 10.380851 4.250357 11.729620 5.263472 12.924672 4.445861 4.787398 2.582412 3.134083 5.461871 5.164824 2.535445 3.095495 6.814191 7.041943 0.000000 6.548150 14.118460 13.026066 4.253356 2.811097 5.283124 2.179982 6.690886 1.110309 7.826056 2.180297 9.206462 2.810817 10.381246 4.250502 11.729918 5.263425 12.925645 4.787519 4.445874 3.134325 2.582565 5.165245 5.461756 3.095492 2.535359 7.042118 6.814573 1.776071 0.000000 14.149973 6.507515 5.340534 4.252928 5.282646 2.810590 6.690532 2.180050 7.826344 1.109966 9.206785 2.179927 10.388638 2.802623 11.746288 4.234366 12.938419 5.253415 4.787174 4.445676 5.461438 5.164711 2.582031 3.133811 7.042177 6.814608 3.095743 2.535885 7.948022 7.747276 0.000000 14.149601 6.508044 5.335537 4.253007 5.282561 2.810558 6.690531 2.180057 7.826244 1.109961 9.206706 2.179883 10.388471 2.801996 11.746106 4.234284 12.938258 5.251620 4.445878 4.787328 5.164562 5.461249 3.133513 2.582150 6.814731 7.042191 2.535828 3.095790 7.746973 7.948039 1.775406 0.000000 5.100007 15.334633 14.558834 5.282672 4.253285 6.690791 2.810811 7.826131 2.180269 9.206969 1.109959 10.387445 2.179592 11.745987 2.800782 12.934509 4.226743 14.270115 5.461206 5.164516 4.787608 4.446216 6.815086 7.042390 3.133592 2.582150 7.947419 7.746451 3.095881 2.535891 9.297894 9.465862 0.000000 5.099454 15.334552 14.556784 5.282531 4.253144 6.690619 2.810746 7.825878 2.180258 9.206754 1.109968 10.387156 2.179563 11.745592 2.800603 12.934187 4.226858 14.269187 5.164328 5.461147 4.445972 4.787551 7.042470 6.814708 2.581906 3.133740 7.746171 7.947095 2.535928 3.095868 9.465731 9.297683 1.775607 0.000000 15.352226 5.088122 4.877430 5.279301 6.687369 4.250026 7.822880 2.807862 9.204174 2.178783 10.384712 1.110425 11.748725 2.183267 12.947232 2.789862 14.283851 4.208360 5.458140 5.161255 7.039262 6.811631 4.442811 4.784818 7.944616 7.743621 3.131927 2.579320 9.462837 9.294847 2.533986 3.094575 10.325771 10.477149 0.000000 15.351289 5.089395 4.872774 5.278799 6.686837 4.249634 7.822301 2.807352 9.203583 2.178764 10.384058 1.110423 11.748050 2.183151 12.946479 2.790315 14.283163 4.206827 5.160493 5.457881 6.810944 7.038929 4.784440 4.442594 7.742916 7.944155 2.578650 3.131233 9.294035 9.462523 3.094593 2.534333 10.476761 10.324821 1.776771 0.000000 4.138023 16.680071 15.598451 6.687445 5.279716 7.823494 4.249845 9.204342 2.807814 10.385617 2.178364 11.748414 1.110466 12.948676 2.185245 14.284933 2.797629 15.496457 7.039097 6.811233 5.458987 5.161863 7.744542 7.945372 4.784240 4.442271 9.462487 9.294335 3.131990 2.579297 10.326573 10.478060 2.533022 3.093910 11.817195 11.949425 0.000000 4.137570 16.679805 15.596326 6.687162 5.279415 7.823152 4.249658 9.203945 2.807640 10.385229 2.178330 11.747972 1.110463 12.948119 2.185218 14.284451 2.798012 15.495402 6.810953 7.038888 5.161454 5.458726 7.945372 7.743866 4.442018 4.784224 9.293759 9.462217 2.579043 3.131861 10.477895 10.326015 3.093903 2.533039 11.949654 11.816122 1.777429 0.000000 16.714197 4.087577 2.850585 6.691536 7.826390 5.282619 9.208222 4.254873 10.389258 2.811332 11.752752 2.184538 12.959332 1.106930 14.305159 2.175159 15.512879 2.789782 7.043192 6.817177 7.946893 7.747278 5.164601 5.459680 9.466800 9.299838 4.789321 4.450232 10.480235 10.329842 2.582579 3.130858 11.825230 11.956754 2.544100 3.100232 12.909139 13.029645 0.000000 16.713951 4.088404 2.842508 6.691685 7.826613 5.282986 9.208311 4.254994 10.389409 2.811992 11.752775 2.184647 12.959393 1.106892 14.305089 2.175071 15.512916 2.786937 6.816759 7.043694 7.747190 7.947589 5.460553 5.164780 9.299558 9.467108 4.449373 4.789853 10.329602 10.480928 3.132725 2.582633 11.957161 11.824734 3.100377 2.543615 13.030388 12.908644 1.767633 0.000000 2.624300 17.916996 17.104609 7.832065 6.697230 9.213856 5.288647 10.394588 4.260337 11.758334 2.817872 12.963639 2.187571 14.310338 1.107380 15.514622 2.155830 16.842394 7.953084 7.752230 7.049330 6.821940 9.304938 9.472707 5.466355 5.169866 10.485722 10.334164 4.794921 4.453638 11.830064 11.962574 2.587719 3.138783 12.913483 13.034455 2.543891 3.103445 14.377121 14.485875 0.000000 2.623149 17.917286 17.103091 7.832359 6.697401 9.214012 5.289028 10.394773 4.260539 11.758458 2.818353 12.963774 2.187557 14.310313 1.107385 15.514715 2.155687 16.841914 7.752372 7.953725 6.821682 7.049682 9.473222 9.304606 5.169951 5.467303 10.334214 10.486097 4.453406 4.795228 11.962876 11.829953 3.139812 2.588048 13.035464 12.912864 3.103453 2.543389 14.485921 14.376828 1.778576 0.000000 17.932844 2.623370 3.173493 7.826809 9.209382 6.693118 10.389494 5.283504 11.754358 4.257850 12.959053 2.813345 14.311960 2.196987 15.525469 1.108058 16.854395 2.132803 7.747159 7.946555 9.301732 9.468431 7.045180 6.819848 10.329577 10.479895 5.165327 5.459557 11.826746 11.958443 4.791930 4.454023 13.032242 12.911478 3.132966 2.586703 14.477471 14.368565 3.104432 2.554392 15.600019 15.499515 0.000000 17.936176 2.619150 3.176992 7.829710 9.211879 6.695326 10.392470 5.286373 11.757013 4.259454 12.962101 2.815978 14.314756 2.197300 15.528613 1.107974 16.857259 2.133178 7.949900 7.750361 9.470649 9.303771 6.821054 7.047286 10.483264 10.332724 5.463451 5.168429 11.960748 11.829160 4.454104 4.793255 12.914872 13.035418 2.589124 3.137591 14.371395 14.479750 2.552939 3.104521 15.502579 15.603719 1.763137 0.000000 2.138779 19.254582 18.184500 9.207101 7.829031 10.392308 6.688482 11.753378 5.284683 12.962423 4.248576 14.311312 2.811831 15.529588 2.178219 16.855294 1.112571 18.079227 9.464518 9.293673 7.955364 7.751350 10.334005 10.487610 7.038704 6.807328 11.955656 11.820972 5.470180 5.168830 12.916022 13.039294 4.432797 4.780742 14.365046 14.475567 2.589644 3.149025 15.498599 15.601271 2.510624 3.084062 17.021895 16.930838 0.000000 2.138769 19.253662 18.181707 9.206260 7.827956 10.391210 6.687775 11.752406 5.283662 12.961290 4.248082 14.310272 2.810763 15.528311 2.178142 16.854199 1.112576 18.077521 9.293160 9.463749 7.750188 7.953956 10.486561 10.332580 6.807002 7.038159 11.820096 11.954813 5.167816 5.468596 13.038146 12.914718 4.780218 4.433133 14.475226 14.363560 3.146796 2.588868 15.599669 15.497351 3.084132 2.511125 16.927430 17.023655 1.803221 0.000000 0.990371 21.138656 20.179878 11.010263 9.721712 12.302170 8.430056 13.591168 7.142871 14.882539 5.852862 16.171229 4.568735 17.456857 3.290525 18.729955 2.031543 20.008067 11.090305 11.090443 9.815049 9.815225 12.376279 12.375889 8.534419 8.534665 13.655648 13.655818 7.269476 7.269556 14.944119 14.943898 6.002015 6.001970 16.223858 16.223085 4.766533 4.766697 17.516871 17.516801 3.538311 3.537949 18.801988 18.805059 2.411314 2.412198 0.000000 21.117215 0.995945 2.389262 10.965399 12.248087 9.666615 13.545460 8.387044 14.829864 7.086801 16.125419 5.813534 17.411153 4.516278 18.699495 3.274638 19.971140 1.970720 11.053203 11.053757 12.315386 12.315869 9.752256 9.751925 13.616583 13.616982 8.502001 8.502587 14.885393 14.885945 7.202887 7.202284 16.186127 16.185571 5.980461 5.980393 17.456361 17.455647 4.689470 4.688732 18.764768 18.764613 3.537391 3.534911 20.038216 20.036834 21.955812 0.000000 3.8039938 0.0451878 0.0448338 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= 204 207 208 209 209 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 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= 14196 NPrTT= 69846 LenC2= 9513 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.09D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 202 203 206 207 207 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -813.628247889620 -813.827607062060 -0.199359172439 -814.045881394765 -0.218274332705 -812.757817102391 1.288064292374 -814.036106412824 -1.278289310433 -814.183810801300 -0.147704388476 -814.183853255486 -0.000042454185 -814.184327324599 -0.000474069113 -814.184362268092 -0.000034943493 -814.184801913844 -0.000439645752 -814.184801574860 0.000000338984 -814.184802078707 -0.000000503847 -814.184802103823 -0.000000025116 -814.184802114344 -0.000000010521 -814.184802115169 -0.000000000825 -814.184802115163 0.000000000005 -814.184802115 16 8.110077978508e+02 -4.241666228978e+03 1.444566834355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391106. IVT= 194806 IEndB= 194806 NGot= 4160749568 MDV= 3742357103 LenX= 3742357103 LenY= 3742299062 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.64005727e-03 1.43767260e-01 -3.67543952e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016452808 -0.027855152 0.000319324 0.019011757 -0.025712746 -0.002196853 0.006665064 0.044920026 0.001386963 0.003405212 -0.006090862 -0.000982651 0.007014803 -0.001477362 0.000113530 -0.003021096 0.005630979 0.000558236 0.000109114 0.006480365 -0.000838702 -0.003804799 -0.000400334 0.001876431 -0.006905091 -0.000960696 -0.000455525 0.000809428 -0.001724192 -0.000592562 -0.000716711 -0.004117800 0.001562676 0.001215545 0.002101807 -0.001808597 0.005673161 0.001191632 0.000314617 -0.001501529 0.001419934 0.000664767 -0.001140636 0.001861018 -0.001020930 -0.005589724 0.006158912 0.000593064 0.014301467 0.003150638 0.000465408 -0.027413457 -0.022441217 0.001359209 -0.000175930 -0.005808494 0.006545775 -0.000820277 -0.006573164 -0.006010003 -0.000827641 0.005999500 0.005936842 -0.000568285 0.005635155 -0.006270175 0.000013669 0.005982004 -0.006426193 0.001154490 0.006351280 0.006113835 -0.000370810 -0.005518050 0.006034548 0.000092972 -0.005815880 -0.005945676 0.000121628 -0.006298332 0.006151191 0.000327648 -0.005813487 -0.006291683 0.000262313 0.005605136 0.006246751 0.001863393 0.005942217 -0.005908962 0.000311298 0.005796332 -0.005866786 -0.000278024 0.005580791 0.005957147 0.000143034 -0.005490249 -0.006382378 -0.000614000 -0.006369472 0.005878867 -0.000776990 -0.006209117 -0.006117833 -0.000106125 -0.005709535 0.006266720 -0.000243242 0.006230438 -0.006253908 0.000169874 0.005954488 0.006370216 -0.000264448 0.004714161 -0.004315870 0.001168320 0.004685124 0.004272782 -0.001163868 -0.003001591 -0.006489419 -0.001461211 -0.002599495 0.006520259 0.001880277 -0.007855477 0.002420016 0.001402968 -0.007694908 -0.003293898 0.007230913 0.009425343 -0.008723114 0.006944219 0.009906629 0.008557079 -0.017376671 0.003824809 -0.000401286 0.010300809 0.006988892 0.000106749 0.044920026 0.007780778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.197048736001 -814.197058926218 -0.000010190217 -814.197058652877 0.000000273340 -814.197058980425 -0.000000327548 -814.197058982882 -0.000000002457 -814.197058983938 -0.000000001056 -814.197058984005 -0.000000000066 -814.197058984 7 8.099175434787e+02 -4.217135121345e+03 1.433012198642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391106. IVT= 194806 IEndB= 194806 NGot= 4160749568 MDV= 3742357103 LenX= 3742357103 LenY= 3742299062 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= 28920 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 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 -18.809093 -18.767476 -18.751522 -10.037946 -9.937354 -9.917025 -9.895945 -9.892032 -9.888481 -9.887363 -9.885752 -9.884858 -9.884388 -9.884098 -9.884041 -9.883793 -9.883530 -9.883444 -1.015117 -0.935286 -0.915691 -0.737664 -0.729163 -0.718136 -0.701405 -0.679975 -0.654524 -0.625927 -0.595707 -0.566126 -0.539461 -0.519736 -0.515640 -0.513119 -0.506382 -0.505498 -0.444769 -0.442252 -0.438739 -0.429509 -0.421957 -0.410284 -0.409635 -0.393969 -0.376742 -0.376130 -0.374668 -0.359189 -0.357533 -0.355727 -0.341475 -0.338608 -0.333038 -0.319545 -0.318998 -0.315663 -0.301072 -0.299747 -0.287843 -0.287719 -0.283684 -0.279525 -0.279368 -0.275171 -0.274526 -0.273528 -0.270627 -0.269611 -0.268227 -0.249178 -0.233024 -0.210710 -0.050636 0.038711 0.041779 0.079750 0.085485 0.086009 0.087576 0.089310 0.098754 0.110653 0.113057 0.123122 0.126850 0.132957 0.135074 0.139332 0.143609 0.146896 0.153329 0.157737 0.158300 0.159468 0.162699 0.170941 0.174980 0.177974 0.188554 0.188684 0.189798 0.192464 0.194696 0.194971 0.200907 0.201831 0.205783 0.208837 0.216632 0.220292 0.227388 0.229836 0.231731 0.238241 0.243190 0.243800 0.246547 0.257152 0.260053 0.276521 0.278322 0.287499 0.295554 0.301748 0.303179 0.308033 0.308378 0.310159 0.312151 0.322084 0.332369 0.335505 0.345630 0.347405 0.363525 0.368102 0.377113 0.377288 0.385705 0.390645 0.391109 0.409256 0.422071 0.428435 0.436974 0.444514 0.445399 0.461928 0.469473 0.482732 0.486177 0.497697 0.501890 0.507826 0.513737 0.523621 0.527558 0.527780 0.547837 0.556653 0.557683 0.576950 0.610504 0.633116 0.637328 0.651852 0.665743 0.718723 0.742102 0.775664 0.785384 0.804887 0.830966 0.836112 0.848115 0.868721 0.874824 0.895879 0.904314 0.925158 0.937006 0.951472 0.954291 0.963880 0.973921 0.975413 0.992396 0.992527 0.998709 1.006574 1.016631 1.028496 1.035814 1.036021 1.049656 1.079637 1.103882 1.113836 1.114773 1.115544 1.139567 1.152920 1.155029 1.164347 1.174198 1.176159 1.182615 1.182899 1.184416 1.200818 1.233348 1.239680 1.282379 1.340548 1.355880 1.397041 1.454099 1.515570 1.562840 1.577591 1.660575 1.678174 22.391243 22.481136 22.518918 22.548871 22.571176 22.591876 22.613117 22.633929 22.651986 22.665701 22.676093 22.685933 22.693115 22.695458 22.695991 41.452562 41.489184 41.521891 29.116239 29.117236 29.119244 15.957871 15.960307 15.955907 15.958030 15.958097 15.958405 15.958091 15.958099 15.958193 15.958139 15.957274 15.958138 15.958197 15.958513 15.957394 2.510533 2.858871 2.549995 1.354418 1.332158 1.362402 1.392967 1.427362 1.465946 1.510155 1.562919 1.620284 1.645218 1.531730 1.201408 1.189257 1.229427 1.302769 1.636203 1.656329 0.928043 0.830194 0.885564 2.220095 0.944641 1.014533 1.182100 1.101447 1.139898 1.302746 1.170768 1.313884 1.749176 1.167061 1.573749 1.559015 1.138216 1.300086 1.125905 1.257150 1.129323 1.261409 1.598062 1.247343 1.196423 2.025056 1.169406 1.218815 1.026741 1.003594 1.889220 1.627971 2.427906 2.169508 2.264616 1.558212 1.419495 1.091717 1.070130 0.954349 1.036950 0.964200 1.124319 1.089192 1.144904 1.013856 1.241210 1.143442 1.207487 1.993878 1.241989 1.472629 0.933625 1.138377 1.285739 1.171367 1.840338 1.261855 1.304810 1.000561 1.225855 1.411939 1.426912 1.058005 1.103581 1.384320 1.115803 1.113922 1.166804 1.319861 1.705409 1.320288 1.521980 1.287059 1.560610 1.519731 1.678799 1.478540 1.688311 1.408990 1.370110 1.132146 1.585991 1.540276 1.969779 1.036865 1.064748 1.117216 1.015811 1.012135 1.672681 1.301617 1.710505 1.541438 1.886671 1.398658 1.832792 1.634230 1.468003 1.688460 2.060333 1.614197 1.744092 1.400078 2.272589 2.319413 2.126220 2.314261 1.376004 2.238870 2.210437 2.713605 1.316684 2.781175 3.112957 2.847395 2.893640 2.673627 1.243483 1.702163 2.220728 1.128650 1.110227 2.205983 2.586788 1.990551 2.019444 2.592091 2.428168 2.030642 2.478766 2.637763 2.770737 2.585706 2.434857 2.919499 3.043931 2.704078 3.015327 3.096422 3.088092 3.101120 3.017529 3.092092 3.133801 2.362312 2.997764 3.100948 2.405640 3.003524 2.971649 3.102289 2.813670 3.076601 2.801887 2.467916 2.663166 2.510516 2.712752 2.600620 2.562510 2.563816 2.738590 2.543069 2.608016 2.553923 2.552878 2.564639 2.605152 2.552567 2.548371 2.660758 2.733218 2.854910 2.787194 2.817239 2.877835 2.836483 2.861947 2.928576 4.607800 3.012969 4.523469 5.153542 57.404756 57.413883 57.414216 57.414667 57.414389 57.412497 57.408927 57.403674 57.396235 57.386845 57.380568 57.377059 57.372584 57.374277 57.371729 105.854762 105.852081 105.843189 8.099175434787D+02 PT2052.400S 2017-06-13T11:25:02.000+02:00 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431097 -0.396315 -0.214203 -0.397390 -0.393679 -0.392054 -0.397473 -0.394880 -0.393908 -0.391146 -0.385086 -0.377854 -0.389970 -0.385162 -0.371912 -0.498486 -0.364428 0.153647 0.198790 0.193518 0.200785 0.197477 0.196016 0.196113 0.204035 0.200120 0.196999 0.199136 0.198853 0.197742 0.199201 0.202278 0.199444 0.194769 0.192356 0.197676 0.193928 0.194260 0.218553 0.220709 0.214937 0.216015 0.250344 0.250040 0.190169 0.189684 0.341510 0.375942 0.00000 -9.91702 -9.89595 -9.89203 -9.88848 -9.88736 -9.88575 -9.88486 -9.88439 -9.88410 -9.88404 -9.88379 -9.88353 -9.88344 -1.01512 -0.93529 -0.91569 -0.73766 -0.72916 -0.71814 -0.70140 -0.67997 -0.65452 -0.62593 -0.59571 -0.56613 -0.53946 -0.51974 -0.51564 -0.51312 -0.50638 -0.50550 -0.44477 -0.44225 -0.43874 -0.42951 -0.42196 -0.41028 -0.40964 -0.39397 -0.37674 -0.37613 -0.37467 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0.74210 0.77566 0.78538 0.80489 0.83097 0.83611 0.84812 0.86872 0.87482 0.89588 0.90431 0.92516 0.93701 0.95147 0.95429 0.96388 0.97392 0.97541 0.99240 0.99253 0.99871 1.00657 1.01663 1.02850 1.03581 1.03602 1.04966 1.07964 1.10388 1.11384 1.11477 1.11554 1.13957 1.15292 1.15503 1.16435 1.17420 1.17616 1.18262 1.18290 1.18442 1.20082 1.23335 1.23968 1.28238 1.34055 1.35588 1.39704 1.45410 1.51557 1.56284 1.57759 1.66058 1.67817 22.39124 22.48114 22.51892 22.54887 22.57118 22.59188 22.61312 22.63393 22.65199 22.66570 22.67609 22.68593 22.69311 22.69546 22.69599 41.45256 41.48918 41.52189 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 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 -18.80909 -18.76748 -18.75152 -10.03795 -9.93735 -9.91702 -9.89595 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0.12959 0.23210 1.17473 0.81392 0.81087 0.24995 0.86081 0.84820 0.69805 0.10388 0.07795 0.19105 0.51392 0.29231 0.51392 0.29231 0.51392 0.29236 0.51392 0.29237 0.51388 0.29181 0.51388 0.29180 0.51388 0.29217 0.51388 0.29217 0.51388 0.29281 0.51388 0.29281 0.51385 0.29365 0.51385 0.29365 0.51362 0.29007 0.51362 0.29005 0.51368 0.29153 0.51367 0.29155 0.51369 0.29497 0.51368 0.29501 0.51362 0.29733 0.51362 0.29729 0.51227 0.27009 0.51224 0.26979 0.51193 0.27450 0.51192 0.27448 0.50589 0.24194 0.50593 0.24181 0.51591 0.29708 0.51591 0.29708 0.49107 0.16881 0.47362 0.15143 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452723 -0.418127 -0.231134 -0.386357 -0.385951 -0.386149 -0.385589 -0.384273 -0.382984 -0.385197 -0.375858 -0.368866 -0.377639 -0.376307 -0.365424 -0.487958 -0.342521 0.170607 0.193768 0.193769 0.193717 0.193706 0.194319 0.194325 0.193956 0.193956 0.193310 0.193316 0.192503 0.192504 0.196308 0.196324 0.194788 0.194774 0.191344 0.191303 0.189058 0.189091 0.217639 0.217973 0.213574 0.213607 0.252179 0.252258 0.187010 0.187003 0.340119 0.374950 0.00000 -1.62022144e-01 1.46617840e-01 -5.58905352e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4118 0.3727 -0.0142 0.5556 -114.2909 -121.2178 -111.5398 -31.4260 -0.0638 -0.1091 1.3919 -5.5350 4.1430 -31.4260 -0.0638 -0.1091 63.4253 -1.9423 -3.6021 -23.5954 140.3709 -2.1370 25.7326 1.1860 -1.4485 -0.6716 -23863.3983 -467.0054 -204.3408 -2858.3997 -17.7187 18.4694 -0.6465 -23.2296 -0.3365 -5306.5755 -4642.4956 -97.0467 -7.9306 -9.8897 14.9722 0 -814.197059 9.175E-9 8.933E-6 1.0348593,-4.1151031,3.0802438,-23.3644424,-0.0474623,-0.0811028 C01 [X(C15H30O3)] -0.1620221 0.1466178 -0.0055891 @ 0.000027628 -0.000019387 -0.000006081 0.000002632 -0.000026071 0.000001451 -0.000000084 0.000010475 0.000000466 0.000007217 -0.000003821 -0.000004712 0.000021150 0.000000488 -0.000004169 -0.000014460 0.000003810 -0.000000944 -0.000003896 0.000001564 -0.000003708 -0.000008592 0.000000180 0.000002135 -0.000024180 0.000002441 -0.000001511 0.000007239 -0.000002614 -0.000002022 0.000000899 -0.000005851 0.000005906 0.000002556 -0.000002862 -0.000005981 0.000012498 -0.000000109 0.000000467 -0.000001220 0.000023157 -0.000004227 -0.000002768 -0.000015533 0.000003860 -0.000031896 -0.000041848 0.000001396 -0.000019661 -0.000006513 0.000001698 0.000010716 0.000031545 -0.000006210 -0.000001597 -0.000005674 0.000006870 -0.000001051 -0.000004781 -0.000001472 -0.000002726 0.000005640 0.000007631 -0.000003465 0.000003142 -0.000004232 0.000000616 0.000003103 -0.000004193 0.000003479 0.000006320 0.000005100 0.000002020 -0.000003992 0.000007927 -0.000001825 -0.000003631 -0.000003966 -0.000000088 -0.000006171 0.000004822 0.000002400 -0.000003393 -0.000005635 0.000003366 0.000005051 0.000006034 0.000003863 0.000005067 -0.000005586 0.000000074 0.000003086 -0.000005130 -0.000001586 0.000004173 0.000007170 -0.000000723 -0.000005914 -0.000006188 0.000001597 -0.000003693 0.000002916 -0.000001113 -0.000003757 -0.000003199 0.000000880 -0.000005779 0.000007495 -0.000002657 0.000005448 -0.000007651 -0.000003783 0.000007942 0.000004603 0.000004002 -0.000000640 -0.000000921 -0.000000752 -0.000000109 0.000004310 -0.000000880 0.000000091 -0.000007078 0.000006913 0.000000410 0.000007198 0.000005737 0.000000831 0.000000459 0.000007120 -0.000000756 0.000001671 0.000004265 0.000014088 -0.000006416 -0.000003478 0.000012052 0.000006334 -0.000012398 0.000018078 0.000004106 0.000006011 0.000004717 -0.000000790 228.1586999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078360 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13000.inp" -scrdir="/scratch/" chk=000078360-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078360 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000042 0.000009 0.044699 0.004618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.335683e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.0083099227 240 552 240 72 72 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 0 228.1586999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.286399 0.000000 19.385254 2.320901 0.000000 10.155562 10.131330 9.337633 0.000000 8.915148 11.456641 10.470247 1.545329 0.000000 11.486182 8.883971 7.910246 1.545375 2.582589 0.000000 7.573263 12.713809 11.870696 2.582490 1.545341 3.965759 0.000000 12.737751 7.549042 6.841937 2.582307 3.965587 1.545297 5.164798 0.000000 6.353559 14.032868 13.039089 3.965681 2.582508 5.165097 1.545334 6.511691 0.000000 14.060633 6.320252 5.372679 3.965065 5.164344 2.581755 6.511184 1.545228 7.746852 0.000000 4.992056 15.295370 14.420561 5.164062 3.965037 6.511141 2.581572 7.746369 1.545196 9.077070 0.000000 15.318675 4.968071 4.447622 5.163312 6.510314 3.964202 7.745803 2.581005 9.076968 1.545199 10.327374 0.000000 3.820602 16.610300 15.611852 6.510995 5.164334 7.746923 3.964770 9.077592 2.581826 10.328678 1.545523 11.649864 0.000000 16.631102 3.789107 2.917211 6.504742 7.739475 5.156887 9.071159 3.959560 10.321982 2.575136 11.643856 1.544410 12.903808 0.000000 2.417822 17.870272 16.974742 7.739000 6.505153 9.071406 5.156515 10.321304 3.960252 11.644068 2.574955 12.902306 1.545495 14.213803 0.000000 17.877815 2.408850 2.482898 7.722558 9.054598 6.488262 10.305046 5.140253 11.628045 3.944062 12.886616 2.559253 14.204028 1.540311 15.461540 0.000000 1.474638 19.166996 18.167143 9.054332 7.724994 10.307577 6.487036 11.628209 5.142498 12.889329 3.940799 14.203869 2.560698 15.464464 1.530515 16.759810 0.000000 19.177920 1.407221 1.250157 9.037112 10.292619 7.710063 11.611636 6.469180 12.875107 5.128376 14.188205 3.921535 15.456916 2.553572 16.760207 1.515655 18.017509 0.000000 10.208803 10.189882 9.546248 1.110272 2.179978 2.180086 2.810965 2.810725 4.253285 4.252841 5.281802 5.281146 6.689857 6.684583 7.816925 7.801103 9.182483 9.163240 0.000000 10.209195 10.189745 9.549085 1.110280 2.179968 2.180108 2.810939 2.810994 4.253259 4.252934 5.281843 5.281391 6.689919 6.684966 7.817081 7.801357 9.182521 9.164407 1.775840 0.000000 9.054463 11.561408 10.451355 2.180010 1.110269 2.811115 2.180071 4.253234 2.811104 5.282274 4.252948 6.689451 5.282475 7.817954 6.685686 9.184809 7.805996 10.354682 2.535464 3.095494 0.000000 9.054923 11.561273 10.453934 2.180014 1.110277 2.811128 2.180057 4.253402 2.811090 5.282338 4.253019 6.689632 5.282575 7.818270 6.685886 9.185011 7.806060 10.355703 3.095504 2.535447 1.775823 0.000000 11.595074 9.018386 7.888577 2.180001 2.811204 1.110221 4.253479 2.180097 5.283177 2.810257 6.690468 4.252146 7.826327 5.274308 9.201939 6.668928 10.368557 7.793980 3.095527 2.535444 3.134331 2.582680 0.000000 11.594481 9.018860 7.885376 2.179987 2.810965 1.110214 4.253318 2.180076 5.282928 2.810393 6.690212 4.252182 7.825998 5.274108 9.201565 6.668958 10.368245 7.792896 2.535607 3.095533 2.582412 3.133981 1.775733 0.000000 7.644601 12.760462 12.035435 2.811042 2.180030 4.253431 1.110233 5.282674 2.180001 6.690285 2.809823 7.824798 4.252227 9.200926 5.272846 10.363988 6.664829 11.710015 2.582422 3.134032 2.535574 3.095550 4.787663 4.446079 0.000000 7.645190 12.760303 12.037637 2.811022 2.180023 4.253410 1.110238 5.282777 2.180019 6.690302 2.809980 7.824918 4.252394 9.201158 5.273146 10.364130 6.664947 11.710880 3.134036 2.582366 3.095554 2.535546 4.446102 4.787501 1.775727 0.000000 12.779816 7.627962 7.124367 2.810608 4.252840 2.179780 5.282377 1.110297 6.690294 2.180355 7.824950 2.809909 9.206277 4.248974 10.379443 5.258060 11.727816 6.644694 2.581843 3.134067 4.445373 4.787241 3.095427 2.535212 5.164266 5.461271 0.000000 12.780156 7.627586 7.128188 2.810426 4.252886 2.179793 5.282309 1.110298 6.690345 2.180418 7.824972 2.810016 9.206397 4.249463 10.379578 5.258201 11.727923 6.646190 3.133349 2.581935 4.787131 4.445792 2.535433 3.095420 5.460926 5.164301 1.776047 0.000000 6.547685 14.118428 13.023820 4.253244 2.810937 5.282959 2.179966 6.690650 1.110307 7.825855 2.180310 9.206193 2.810757 10.380851 4.250358 11.729619 5.263472 12.924672 4.445861 4.787398 2.582411 3.134083 5.461871 5.164823 2.535445 3.095495 6.814191 7.041942 0.000000 6.548150 14.118461 13.026067 4.253356 2.811097 5.283124 2.179981 6.690886 1.110308 7.826056 2.180296 9.206461 2.810817 10.381246 4.250501 11.729918 5.263425 12.925645 4.787518 4.445874 3.134325 2.582565 5.165245 5.461755 3.095492 2.535358 7.042118 6.814572 1.776071 0.000000 14.149973 6.507515 5.340534 4.252928 5.282645 2.810590 6.690532 2.180050 7.826344 1.109966 9.206785 2.179926 10.388639 2.802623 11.746288 4.234365 12.938418 5.253415 4.787174 4.445676 5.461439 5.164711 2.582031 3.133811 7.042177 6.814608 3.095742 2.535885 7.948022 7.747276 0.000000 14.149601 6.508044 5.335537 4.253008 5.282561 2.810559 6.690531 2.180058 7.826245 1.109961 9.206706 2.179883 10.388472 2.801996 11.746106 4.234284 12.938258 5.251620 4.445879 4.787328 5.164562 5.461250 3.133514 2.582150 6.814731 7.042192 2.535828 3.095791 7.746973 7.948039 1.775406 0.000000 5.100007 15.334633 14.558834 5.282673 4.253285 6.690792 2.810811 7.826131 2.180269 9.206970 1.109959 10.387445 2.179592 11.745987 2.800781 12.934510 4.226743 14.270116 5.461206 5.164516 4.787608 4.446216 6.815086 7.042390 3.133592 2.582150 7.947420 7.746451 3.095881 2.535891 9.297895 9.465862 0.000000 5.099454 15.334552 14.556785 5.282531 4.253144 6.690619 2.810747 7.825878 2.180259 9.206754 1.109968 10.387156 2.179563 11.745592 2.800602 12.934188 4.226858 14.269188 5.164328 5.461147 4.445972 4.787550 7.042471 6.814708 2.581906 3.133740 7.746171 7.947095 2.535928 3.095868 9.465731 9.297684 1.775607 0.000000 15.352226 5.088123 4.877431 5.279301 6.687369 4.250025 7.822880 2.807862 9.204174 2.178783 10.384712 1.110426 11.748725 2.183268 12.947231 2.789862 14.283850 4.208361 5.458140 5.161255 7.039262 6.811631 4.442810 4.784818 7.944616 7.743621 3.131926 2.579320 9.462836 9.294847 2.533986 3.094576 10.325771 10.477149 0.000000 15.351289 5.089395 4.872775 5.278799 6.686837 4.249634 7.822300 2.807352 9.203583 2.178764 10.384058 1.110423 11.748050 2.183152 12.946478 2.790316 14.283163 4.206828 5.160493 5.457881 6.810944 7.038929 4.784440 4.442595 7.742915 7.944155 2.578650 3.131233 9.294035 9.462522 3.094593 2.534333 10.476761 10.324821 1.776771 0.000000 4.138023 16.680071 15.598451 6.687444 5.279716 7.823494 4.249845 9.204341 2.807813 10.385617 2.178364 11.748414 1.110465 12.948676 2.185245 14.284933 2.797630 15.496457 7.039097 6.811233 5.458987 5.161862 7.744542 7.945371 4.784240 4.442270 9.462486 9.294334 3.131991 2.579297 10.326573 10.478060 2.533022 3.093910 11.817194 11.949425 0.000000 4.137570 16.679805 15.596327 6.687162 5.279415 7.823153 4.249658 9.203945 2.807639 10.385229 2.178331 11.747971 1.110464 12.948119 2.185219 14.284452 2.798012 15.495403 6.810953 7.038888 5.161454 5.458726 7.945372 7.743866 4.442019 4.784224 9.293759 9.462217 2.579043 3.131861 10.477895 10.326016 3.093903 2.533039 11.949654 11.816122 1.777429 0.000000 16.714196 4.087577 2.850585 6.691536 7.826390 5.282618 9.208222 4.254873 10.389257 2.811331 11.752751 2.184538 12.959332 1.106930 14.305158 2.175158 15.512878 2.789783 7.043192 6.817177 7.946893 7.747278 5.164600 5.459679 9.466799 9.299838 4.789320 4.450232 10.480235 10.329842 2.582578 3.130858 11.825230 11.956754 2.544100 3.100232 12.909138 13.029644 0.000000 16.713951 4.088404 2.842508 6.691685 7.826613 5.282985 9.208311 4.254994 10.389409 2.811991 11.752775 2.184646 12.959393 1.106892 14.305089 2.175070 15.512916 2.786937 6.816759 7.043694 7.747191 7.947589 5.460553 5.164780 9.299558 9.467108 4.449373 4.789853 10.329601 10.480928 3.132724 2.582633 11.957161 11.824735 3.100377 2.543615 13.030388 12.908644 1.767633 0.000000 2.624299 17.916996 17.104609 7.832065 6.697230 9.213856 5.288648 10.394588 4.260336 11.758334 2.817872 12.963639 2.187570 14.310339 1.107380 15.514622 2.155830 16.842394 7.953083 7.752230 7.049329 6.821939 9.304938 9.472707 5.466355 5.169866 10.485722 10.334164 4.794921 4.453638 11.830064 11.962575 2.587719 3.138783 12.913483 13.034455 2.543891 3.103445 14.377120 14.485875 0.000000 2.623149 17.917286 17.103092 7.832358 6.697400 9.214012 5.289028 10.394772 4.260539 11.758458 2.818353 12.963773 2.187557 14.310313 1.107385 15.514714 2.155687 16.841914 7.752372 7.953725 6.821681 7.049682 9.473222 9.304605 5.169951 5.467302 10.334214 10.486096 4.453406 4.795227 11.962876 11.829953 3.139812 2.588047 13.035464 12.912863 3.103453 2.543388 14.485920 14.376827 1.778576 0.000000 17.932843 2.623371 3.173493 7.826809 9.209382 6.693118 10.389494 5.283504 11.754358 4.257849 12.959052 2.813345 14.311960 2.196987 15.525469 1.108058 16.854395 2.132803 7.747159 7.946555 9.301732 9.468431 7.045179 6.819849 10.329576 10.479895 5.165327 5.459557 11.826746 11.958442 4.791930 4.454023 13.032241 12.911478 3.132965 2.586703 14.477471 14.368565 3.104432 2.554391 15.600019 15.499514 0.000000 17.936176 2.619150 3.176992 7.829710 9.211879 6.695325 10.392470 5.286373 11.757013 4.259453 12.962101 2.815979 14.314756 2.197299 15.528613 1.107974 16.857258 2.133177 7.949900 7.750361 9.470649 9.303771 6.821054 7.047286 10.483264 10.332725 5.463450 5.168430 11.960747 11.829160 4.454103 4.793255 12.914872 13.035418 2.589124 3.137591 14.371395 14.479750 2.552939 3.104521 15.502579 15.603718 1.763136 0.000000 2.138778 19.254582 18.184500 9.207101 7.829031 10.392308 6.688483 11.753378 5.284683 12.962423 4.248576 14.311312 2.811831 15.529588 2.178219 16.855294 1.112570 18.079227 9.464518 9.293673 7.955363 7.751350 10.334005 10.487610 7.038704 6.807328 11.955656 11.820972 5.470181 5.168830 12.916022 13.039294 4.432797 4.780742 14.365046 14.475567 2.589645 3.149024 15.498599 15.601271 2.510624 3.084062 17.021895 16.930838 0.000000 2.138769 19.253663 18.181707 9.206260 7.827956 10.391210 6.687775 11.752406 5.283662 12.961290 4.248082 14.310271 2.810762 15.528311 2.178143 16.854199 1.112576 18.077521 9.293160 9.463748 7.750187 7.953956 10.486562 10.332579 6.807002 7.038159 11.820096 11.954813 5.167817 5.468596 13.038146 12.914718 4.780218 4.433133 14.475225 14.363560 3.146796 2.588867 15.599668 15.497351 3.084131 2.511125 16.927430 17.023654 1.803220 0.000000 0.990371 21.138656 20.179878 11.010263 9.721713 12.302170 8.430057 13.591168 7.142871 14.882539 5.852863 16.171229 4.568735 17.456858 3.290526 18.729955 2.031544 20.008068 11.090305 11.090444 9.815049 9.815224 12.376279 12.375889 8.534420 8.534665 13.655648 13.655818 7.269477 7.269556 14.944119 14.943899 6.002015 6.001970 16.223858 16.223085 4.766534 4.766697 17.516871 17.516801 3.538311 3.537950 18.801988 18.805059 2.411314 2.412198 0.000000 21.117215 0.995945 2.389262 10.965399 12.248087 9.666616 13.545460 8.387045 14.829864 7.086801 16.125419 5.813535 17.411154 4.516278 18.699495 3.274638 19.971140 1.970720 11.053203 11.053758 12.315387 12.315870 9.752256 9.751926 13.616583 13.616983 8.502001 8.502588 14.885393 14.885945 7.202887 7.202284 16.186128 16.185572 5.980461 5.980394 17.456361 17.455648 4.689470 4.688732 18.764768 18.764614 3.537391 3.534912 20.038217 20.036834 21.955813 0.000000 C15H30O3 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 0 228.1586999999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3/CRV:15.3,18.1/rA:48OOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8039938 0.0451878 0.0448338 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= 14196 NPrTT= 69846 LenC2= 9513 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.09D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 202 203 206 207 208 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -813.665318752400 -813.852341498651 -0.187022746250 -814.030220976247 -0.177879477596 -812.375073035231 1.655147941015 -813.997198731351 -1.622125696120 -814.195259276810 -0.198060545459 -814.195553328315 -0.000294051504 -814.196504730157 -0.000951401842 -814.196543022863 -0.000038292706 -814.197057489982 -0.000514467119 -814.197055178072 0.000002311910 -814.197057879373 -0.000002701302 -814.197057956858 -0.000000077485 -814.197057965916 -0.000000009058 -814.197057968483 -0.000000002566 -814.197057968509 -0.000000000026 -814.197057968528 -0.000000000020 -814.197057969 17 8.099175493241e+02 -4.217135090377e+03 1.433012173162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210351. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.64D+02 4.27D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 5.67D+01 1.39D+00. 144 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.51D-01 6.84D-02. 143 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.34D-05 1.13D-03. 54 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.00D-09 7.36D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.61D-13 5.75D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.18D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 634 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.431 1.428 153.368 -0.006 -0.007 131.396 270.042 2.977 280.552 -0.036 -0.135 233.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2558S 2017-06-13T11:35:51.000+02:00 -18.80909 -18.76748 -18.75152 -10.03795 -9.93735 -9.91702 -9.89595 -9.89203 -9.88848 -9.88736 -9.88575 -9.88486 -9.88439 -9.88410 -9.88404 -9.88379 -9.88353 -9.88344 -1.01512 -0.93529 -0.91569 -0.73766 -0.72916 -0.71814 -0.70140 -0.67997 -0.65452 -0.62593 -0.59571 -0.56613 -0.53946 -0.51974 -0.51564 -0.51312 -0.50638 -0.50550 -0.44477 -0.44225 -0.43874 -0.42951 -0.42196 -0.41028 -0.40964 -0.39397 -0.37674 -0.37613 -0.37467 -0.35919 -0.35753 -0.35573 -0.34147 -0.33861 -0.33304 -0.31955 -0.31900 -0.31566 -0.30107 -0.29975 -0.28784 -0.28772 -0.28368 -0.27953 -0.27937 -0.27517 -0.27453 -0.27353 -0.27063 -0.26961 -0.26823 -0.24918 -0.23302 -0.21071 -0.05064 0.03871 0.04178 0.07975 0.08548 0.08601 0.08758 0.08931 0.09875 0.11065 0.11306 0.12312 0.12685 0.13296 0.13507 0.13933 0.14361 0.14690 0.15333 0.15774 0.15830 0.15947 0.16270 0.17094 0.17498 0.17797 0.18855 0.18868 0.18980 0.19246 0.19470 0.19497 0.20091 0.20183 0.20578 0.20884 0.21663 0.22029 0.22739 0.22984 0.23173 0.23824 0.24319 0.24380 0.24655 0.25715 0.26005 0.27652 0.27832 0.28750 0.29555 0.30175 0.30318 0.30803 0.30838 0.31016 0.31215 0.32208 0.33237 0.33550 0.34563 0.34741 0.36353 0.36810 0.37711 0.37729 0.38571 0.39064 0.39111 0.40926 0.42207 0.42843 0.43697 0.44451 0.44540 0.46193 0.46947 0.48273 0.48618 0.49770 0.50189 0.50783 0.51374 0.52362 0.52756 0.52778 0.54784 0.55665 0.55768 0.57695 0.61050 0.63312 0.63733 0.65185 0.66574 0.71872 0.74210 0.77566 0.78538 0.80489 0.83097 0.83611 0.84812 0.86872 0.87482 0.89588 0.90431 0.92516 0.93701 0.95147 0.95429 0.96388 0.97392 0.97541 0.99240 0.99253 0.99871 1.00657 1.01663 1.02850 1.03581 1.03602 1.04966 1.07964 1.10388 1.11384 1.11477 1.11554 1.13957 1.15292 1.15503 1.16435 1.17420 1.17616 1.18262 1.18290 1.18442 1.20082 1.23335 1.23968 1.28238 1.34055 1.35588 1.39704 1.45410 1.51557 1.56284 1.57759 1.66058 1.67817 22.39124 22.48114 22.51892 22.54887 22.57118 22.59188 22.61312 22.63393 22.65199 22.66570 22.67609 22.68593 22.69311 22.69546 22.69599 41.45256 41.48918 41.52189 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452724 -0.418127 -0.231135 -0.386357 -0.385952 -0.386149 -0.385589 -0.384273 -0.382984 -0.385196 -0.375858 -0.368867 -0.377640 -0.376306 -0.365424 -0.487956 -0.342521 0.170607 0.193768 0.193769 0.193717 0.193706 0.194319 0.194325 0.193955 0.193957 0.193310 0.193316 0.192504 0.192504 0.196308 0.196324 0.194789 0.194774 0.191344 0.191303 0.189058 0.189091 0.217638 0.217973 0.213574 0.213606 0.252178 0.252258 0.187010 0.187002 0.340119 0.374950 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 O O O C C C C C C C C C C C C C C C -0.112605 -0.043177 -0.231135 0.001180 0.001471 0.002495 0.002323 0.002353 0.002024 0.007435 0.013705 0.013780 0.000509 0.059306 0.061757 0.016480 0.031492 0.170607 0.00000 1.62523600e-01 1.46045303e-01 5.96402973e-03 2.41430829e+02 1.42766220e+00 1.53368238e+02 -6.25516669e-03 -7.39720386e-03 1.31396046e+02 -2.4181 -0.0021 -0.0008 0.0015 6.2301 12.1526 16.2898 16.4154 32.1987 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 15.4322 16.3186 30.1326 35.0592 46.4554 53.1649 61.4635 76.4468 88.9868 89.3736 101.8603 118.0929 121.6750 127.1011 143.9351 145.3658 148.7640 161.7292 163.2544 202.5541 246.2738 270.9202 274.0373 344.2405 358.3929 418.9358 444.2414 479.6410 500.0860 501.2726 513.2756 588.5491 634.8035 723.0797 724.0500 726.6631 734.7601 749.6578 770.9861 797.9194 832.0703 856.6325 871.9628 915.9380 957.6976 960.6159 973.6242 982.7151 995.5752 1002.0128 1014.8464 1022.3488 1034.6787 1043.7302 1052.7816 1066.2341 1077.6099 1080.2652 1082.6828 1083.2847 1084.5395 1109.2706 1117.3598 1149.9231 1187.1805 1191.5550 1206.4302 1210.0733 1227.4595 1228.2616 1241.3123 1250.0183 1256.7576 1269.3484 1275.3718 1278.7108 1280.9496 1286.5206 1288.3409 1295.1200 1295.7376 1297.1244 1301.7847 1302.7001 1315.0084 1333.1374 1347.7753 1355.3083 1357.0048 1359.0886 1360.7492 1372.7880 1414.0669 1438.1117 1460.8692 1460.9477 1463.3187 1463.9193 1465.5419 1468.0338 1469.7706 1473.6743 1478.3515 1482.7104 1486.6716 1489.8006 1492.0915 1669.4321 2926.4197 2950.0472 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