Gaussian 09 GINC-KIMIK2027 CBGUSER 000205821 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7556.inp" -scrdir="/scratch/" chk=000205821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 16 21 17 22 20 23 9 10 11 7 8 12 24 9 25 26 10 27 28 29 30 31 32 13 33 34 35 36 37 14 38 39 15 16 17 18 19 20 40 20 41 42 43 44 45 46 47 48 49 50 1.2096 1.3707 1.4515 1.3658 1.4504 1.3689 1.4502 1.5001 1.5008 1.5002 1.5416 1.5414 1.5326 1.1193 1.5364 1.1043 1.1086 1.5366 1.1088 1.1045 1.1119 1.1115 1.1112 1.112 1.535 1.1116 1.1135 1.0956 1.0948 1.0947 1.5099 1.1121 1.1118 1.4948 1.4124 1.41 1.397 1.4051 1.407 1.0826 1.4001 1.0788 1.0943 1.0978 1.0939 1.0992 1.0937 1.0932 1.0981 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 20 9 9 10 7 7 7 8 8 12 6 6 6 9 9 25 6 6 6 10 10 27 5 5 5 7 7 29 5 5 5 8 8 31 5 5 5 13 13 33 6 6 6 35 35 36 11 11 11 14 14 38 1 1 13 14 14 16 2 2 15 3 3 15 16 16 20 17 17 20 4 4 18 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 10 11 11 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 13 15 15 16 17 17 15 18 18 15 19 19 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.3287 118.8332 118.4668 110.6943 110.9032 110.4433 109.247 111.9599 107.8853 111.9539 107.8742 107.7447 112.4297 110.4219 108.8346 109.5429 108.9448 106.4763 112.5454 108.8446 110.4286 108.9045 109.4727 106.4462 109.98 107.7303 112.717 109.4361 109.9545 106.9129 109.918 112.7887 107.7193 109.9526 109.2767 107.0727 108.9559 113.6591 109.4408 109.9465 108.7732 105.9401 111.6243 111.3172 111.3396 107.3473 107.3837 107.609 111.9535 111.044 109.8353 109.2024 110.0391 104.5074 123.3426 122.4334 114.2219 121.2363 121.6086 117.1064 113.2863 124.1433 122.57 113.3204 124.0554 122.5912 117.5925 123.1255 119.2815 117.407 121.1229 121.47 112.3415 124.9428 122.7139 110.1794 101.6206 110.1223 111.0748 112.0227 111.3535 101.3355 110.2596 110.2078 110.9062 111.2276 112.3763 101.7066 110.2023 110.221 111.0886 111.0624 112.0947 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 22 22 17 17 17 23 23 20 20 20 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 8 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 11 11 38 38 39 39 1 1 13 13 14 14 17 17 14 14 16 16 2 2 15 15 3 3 15 15 16 16 40 40 17 17 41 41 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 21 21 21 17 17 22 22 22 20 20 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 42 43 44 15 19 45 46 47 18 19 48 49 50 7 29 30 7 29 30 8 31 32 8 31 32 13 33 34 13 33 34 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 35 36 37 35 36 37 35 36 37 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 38 39 14 38 39 14 38 39 1 15 1 15 1 15 16 17 16 17 2 18 2 18 3 19 3 19 20 40 20 40 20 41 20 41 4 19 4 19 4 18 4 18 -176.8556 3.3971 60.3557 178.1758 -63.7085 176.6944 -5.3512 -177.8051 -60.2932 64.3366 -179.5937 0.8745 179.4962 -62.6128 61.6273 60.2231 179.4301 -62.862 -176.824 -57.617 60.091 -60.0959 62.9916 -179.0689 176.6848 -60.2277 57.7118 79.8263 -43.1493 -161.3524 -157.0758 79.9485 -38.2546 52.3858 175.0592 -68.4045 -72.2083 50.4651 167.0014 169.4045 -67.9221 48.6143 -52.3628 68.4581 -175.0322 72.2348 -166.9444 -50.4347 -169.3886 -48.5677 67.9419 61.5628 -178.5042 -58.4317 -61.5132 58.4198 178.4923 -179.9666 -60.0336 60.0388 -56.9279 -175.0865 67.7638 179.905 61.7464 -55.4033 63.7991 -54.3595 -171.5092 56.7749 -67.9636 174.7879 -64.0116 171.2499 54.0014 179.98 55.2416 -62.007 174.9087 -62.7442 52.3508 -59.9194 62.4277 177.5227 55.6707 178.0179 -66.8872 2.3287 -178.1951 -121.0627 58.4135 124.7706 -55.7532 110.8212 -66.5669 -68.6603 113.9516 4.0978 -176.1504 -178.401 1.3508 -5.8359 176.1756 176.6729 -1.3156 179.3976 -0.847 -0.327 179.4285 -177.5118 2.5785 0.2585 -179.6512 179.6315 -0.8246 -0.1337 179.4102 -179.6586 0.8561 0.2508 -179.2345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15027 LenP2D= 45822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00332 0.00386 0.00463 0.00475 0.00530 0.00684 0.00812 0.01008 0.01024 0.01028 0.01533 0.01626 0.01925 0.02012 0.02030 0.02037 0.02051 0.02058 0.02062 0.02079 0.02102 0.02113 0.02138 0.02213 0.03080 0.03318 0.03945 0.04013 0.04178 0.04301 0.04328 0.04526 0.04850 0.04971 0.05195 0.05356 0.05381 0.05397 0.05535 0.05794 0.06018 0.07338 0.08204 0.08235 0.08362 0.09068 0.09091 0.09241 0.09454 0.09615 0.09891 0.09929 0.09941 0.10595 0.10599 0.10615 0.12224 0.12717 0.13089 0.13790 0.15122 0.15716 0.15877 0.15974 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16045 0.16049 0.16145 0.16906 0.18847 0.19979 0.20501 0.22056 0.23496 0.23562 0.24303 0.24728 0.24894 0.24975 0.24997 0.25195 0.25347 0.25873 0.27068 0.27450 0.27650 0.28140 0.28930 0.29041 0.29290 0.29996 0.30762 0.30998 0.31699 0.31918 0.31975 0.32261 0.32337 0.32385 0.32414 0.32453 0.32574 0.32594 0.32712 0.32775 0.32923 0.33200 0.33244 0.33774 0.33892 0.33926 0.34250 0.34269 0.34289 0.34329 0.34370 0.34381 0.34392 0.34417 0.34534 0.34946 0.35762 0.37069 0.38126 0.38187 0.39048 0.40789 0.41478 0.44203 0.44403 0.45263 0.46556 0.50754 0.51053 0.51498 0.90184 RFO step: Lambda=-9.09675451D-08. 1 2 3 0.00222826 0.00000203 0.00000000 0.00000088 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.38146 2.65633 2.76838 2.64554 2.76396 2.65191 2.76707 2.80618 2.80891 2.80610 2.93521 2.93501 2.92664 2.09732 2.91654 2.09429 2.09292 2.91390 2.09299 2.09391 2.08830 2.12246 2.12058 2.09047 2.90615 2.11623 2.08775 2.08832 2.09085 2.09101 2.88310 2.08840 2.09903 2.86573 2.68887 2.68298 2.66515 2.68150 2.66994 2.06270 2.67064 2.06201 2.09127 2.07844 2.09218 2.07795 2.09231 2.09399 2.07832 2.09304 2.09271 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2.09898 2.86561 2.68871 2.68290 2.66515 2.68148 2.66994 2.06267 2.67066 2.06199 2.09125 2.07844 2.09216 2.07795 2.09228 2.09397 2.07831 2.09302 2.09268 2.05655 2.06583 2.05582 1.93515 1.97037 1.94445 1.89530 1.96362 1.88318 1.96471 1.88351 1.87011 1.96411 1.92295 1.90306 1.90862 1.88471 1.87804 1.96123 1.90324 1.92371 1.88555 1.90927 1.87863 1.93939 1.89847 1.93508 1.90415 1.92176 1.86302 1.93894 1.94239 1.88635 1.91844 1.91196 1.86380 1.96134 1.95447 1.88875 1.91067 1.88906 1.85521 1.95879 1.93346 1.93309 1.87662 1.87689 1.88192 1.97933 1.96801 1.90233 1.88113 1.87382 1.85279 2.13680 2.10883 2.03669 2.12709 2.10428 2.05095 2.00990 2.14573 2.12720 2.00864 2.14462 2.12924 2.07395 2.14366 2.06551 2.06608 2.10446 2.11259 2.00145 2.16286 2.11887 1.93924 1.83328 1.94316 1.91582 1.91416 1.91674 1.83042 1.94248 1.94580 1.91367 1.91308 1.91652 1.83440 1.94338 1.94268 1.91320 1.91423 1.91438 -3.08838 0.02543 1.05193 3.12239 -1.08720 3.08300 -0.09747 -3.09809 -1.03019 1.11618 -3.12718 0.01770 3.13163 -1.08140 1.06061 1.02843 3.12489 -1.11484 -3.05892 -0.96246 1.08099 -1.03341 1.11046 -3.13147 3.03954 -1.09978 0.94148 1.23156 -0.92757 -2.96673 -2.86080 1.26325 -0.77591 0.89975 3.03478 -1.19098 -1.28696 0.84807 2.90549 2.93701 -1.21114 0.84628 -0.90321 1.18687 -3.03762 1.28287 -2.91024 -0.85154 -2.94026 -0.85018 1.20851 1.06557 -3.11979 -1.03234 -1.08277 1.01506 3.10251 3.13248 -1.05288 1.03457 -0.97997 -3.07306 1.17096 -3.12307 1.06703 -0.97213 1.12136 -0.97172 -3.01089 0.98785 -1.16975 3.07066 -1.11248 3.01309 0.97032 3.13042 0.97282 -1.06996 2.91143 -1.22760 0.82520 -1.18842 0.95574 3.00854 0.82672 2.97087 -1.25951 -0.13953 3.04645 -2.33091 0.85507 1.96292 -1.13428 2.04138 -1.05422 -1.14384 2.04375 0.03065 -3.08349 3.12760 0.01346 -0.09240 3.08769 3.09322 -0.00987 -3.11818 0.01132 -0.00620 3.12330 -3.10090 0.02959 -0.00082 3.12966 3.13961 -0.00518 0.00956 -3.13523 -3.13651 0.00858 0.01625 -3.12185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.008888 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 16 21 17 22 20 23 9 10 11 7 8 12 24 9 25 26 10 27 28 29 30 31 32 13 33 34 35 36 37 14 38 39 15 16 17 18 19 20 40 20 41 42 43 44 45 46 47 48 49 50 1.2602 1.4057 1.465 1.4 1.4626 1.4033 1.4643 1.485 1.4864 1.4849 1.5532 1.5531 1.5487 1.1099 1.5434 1.1083 1.1075 1.542 1.1076 1.1081 1.1051 1.1232 1.1222 1.1062 1.5379 1.1199 1.1048 1.1051 1.1064 1.1065 1.5257 1.1051 1.1108 1.5165 1.4229 1.4198 1.4103 1.419 1.4129 1.0915 1.4132 1.0912 1.1067 1.0999 1.1071 1.0996 1.1072 1.1081 1.0998 1.1076 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 20 9 9 10 7 7 7 8 8 12 6 6 6 9 9 25 6 6 6 10 10 27 5 5 5 7 7 29 5 5 5 8 8 31 5 5 5 13 13 33 6 6 6 35 35 36 11 11 11 14 14 38 1 1 13 14 14 16 2 2 15 3 3 15 16 16 20 17 17 20 4 4 18 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 10 11 11 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 13 15 15 16 17 17 15 18 18 15 19 19 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.8226 118.3582 117.7837 110.8897 112.891 111.3864 108.5856 112.5084 107.9032 112.568 107.9207 107.1485 112.5348 110.1845 109.0386 109.3517 107.9874 107.5974 112.3686 109.0468 110.2238 108.0469 109.3845 107.6323 111.1239 108.7733 110.8699 109.0993 110.105 106.7453 111.1063 111.2842 108.079 109.9125 109.5484 106.7864 112.3893 111.9704 108.2202 109.4707 108.2373 106.2933 112.2308 110.777 110.7586 107.5212 107.5391 107.8268 113.3946 112.7661 109.0036 107.7851 107.3572 106.1545 122.424 120.8208 116.7063 121.8864 120.5608 117.5016 115.1709 122.9251 121.8834 115.092 122.8672 122.0017 118.8287 122.8252 118.3425 118.3771 120.5769 121.0429 114.6764 123.921 121.4023 111.1114 105.0362 111.3349 109.7686 109.6753 109.8203 104.8718 111.2961 111.4875 109.6442 109.6113 109.8114 105.1025 111.3489 111.3083 109.617 109.676 109.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 21 21 16 16 16 22 22 17 17 17 23 23 20 20 20 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 8 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 11 11 38 38 39 39 1 1 13 13 14 14 17 17 14 14 16 16 2 2 15 15 3 3 15 15 16 16 40 40 17 17 41 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 21 21 21 17 17 22 22 22 20 20 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 42 43 44 15 19 45 46 47 18 19 48 49 50 7 29 30 7 29 30 8 31 32 8 31 32 13 33 34 13 33 34 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 35 36 37 35 36 37 35 36 37 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 38 39 14 38 39 14 38 39 1 15 1 15 1 15 16 17 16 17 2 18 2 18 3 19 3 19 20 40 20 40 20 41 20 41 4 19 4 19 4 18 4 -176.9134 1.4633 60.2564 178.8846 -62.3095 176.6627 -5.5726 -177.5171 -59.0382 63.9446 -179.1803 1.0015 179.4296 -61.9605 60.7704 58.8849 179.0048 -63.913 -175.3244 -55.2045 61.8777 -59.1683 63.6632 -179.3867 174.2049 -62.9636 53.9865 70.4935 -53.2118 -170.0384 -163.9835 72.3111 -44.5154 51.5787 173.9069 -68.2141 -73.7048 48.6234 166.5025 168.3082 -69.3636 48.5154 -51.7698 67.9978 -174.0528 73.4787 -166.7537 -48.8043 -168.4881 -48.7205 69.2289 61.0572 -178.749 -59.1468 -62.0244 58.1695 177.7717 179.4885 -60.3176 59.2846 -56.1467 -176.073 67.0911 -178.9435 61.1302 -55.7057 64.2534 -55.6729 -172.5088 56.5869 -67.0317 175.9304 -63.7604 172.6209 55.5831 179.3439 55.7253 -61.3125 166.8518 -70.2954 47.3282 -68.0615 54.7913 172.4149 47.3937 170.2465 -72.1299 -7.9354 174.5915 -133.4964 49.0305 112.525 -64.9481 116.9766 -60.3553 -65.5071 117.161 1.7615 -176.6339 179.1714 0.7761 -5.3349 176.879 177.2191 -0.567 -178.6292 0.6706 -0.3594 178.9404 -177.6627 1.7031 -0.0498 179.316 179.8798 -0.2969 0.5483 -179.6285 -179.6982 0.4953 0.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555185 0.000000 3.033462 4.641404 0.000000 6.369300 4.751072 4.891040 0.000000 4.258207 5.048294 5.803615 8.837875 0.000000 7.145238 7.440278 8.712241 11.431573 2.963146 0.000000 6.471107 6.160558 7.981861 10.185466 2.487162 1.541569 0.000000 6.547334 7.477469 7.896383 11.160641 2.486935 1.541436 2.513776 0.000000 5.009428 4.912089 6.796464 9.128317 1.500125 2.558192 1.536403 2.925726 0.000000 5.105561 6.462320 6.696664 10.185607 1.500772 2.560001 2.927933 1.536635 2.468574 0.000000 2.779873 4.212798 4.700743 7.953099 1.500194 4.375909 3.826937 3.822526 2.471206 2.464887 0.000000 7.573270 7.997843 9.550508 12.299228 3.778238 1.532641 2.548040 2.547840 3.177851 3.180120 4.933415 0.000000 2.398010 2.992819 3.720463 6.466282 2.470385 5.334509 4.430158 4.913999 3.126361 3.769770 1.534977 6.083523 0.000000 1.209596 2.730943 2.737266 5.664853 3.824089 6.741475 5.886198 6.237167 4.495140 4.937642 2.523632 7.356964 1.509860 0.000000 2.374222 2.324681 2.319159 4.172731 4.990551 7.833092 6.810599 7.404275 5.523209 6.227684 3.877938 8.564077 2.523085 1.494786 0.000000 3.412910 1.370687 3.610036 3.591540 5.570364 8.192160 6.979373 8.015193 5.747631 6.948294 4.617322 8.885902 3.201166 2.533514 1.412353 0.000000 3.133416 3.614258 1.365818 3.691707 5.946072 8.826238 7.886990 8.228427 6.675395 7.067570 4.858271 9.653386 3.580738 2.536138 1.410050 2.407863 0.000000 4.644918 2.445378 4.169065 2.306085 6.865338 9.416777 8.142136 9.266942 7.005691 8.264162 5.977776 10.170479 4.515325 3.829248 2.463873 1.397002 2.808109 0.000000 4.446485 4.178112 2.447238 2.455579 7.187425 9.992260 8.955783 9.463034 7.808422 8.374262 6.177459 10.869397 4.805029 3.838452 2.469162 2.811505 1.405061 2.463654 0.000000 5.027127 3.689507 3.681953 1.368907 7.554286 10.229026 9.039794 9.902893 7.919357 8.874345 6.615844 11.071371 5.148381 4.302925 2.809612 2.398394 2.397019 1.407047 1.400140 0.000000 4.926093 1.451460 5.976305 4.988797 6.085059 8.132976 6.740647 8.403713 5.639937 7.519222 5.428203 8.611959 4.308808 4.175016 3.671256 2.423566 4.829013 2.847038 5.096935 4.251477 0.000000 4.337747 5.980126 1.450420 5.209521 7.057718 9.910607 9.256394 8.981380 8.139235 7.829646 6.017312 10.799922 5.118090 4.178285 3.668635 4.830213 2.424851 5.098118 2.856371 4.253486 7.246523 0.000000 7.193381 6.070455 5.210558 1.450209 9.806023 12.460902 11.283529 12.062912 10.244621 11.081266 8.901008 13.389798 7.443275 6.574717 5.105533 4.816789 4.266384 3.656674 2.864973 2.422706 6.418062 5.119931 0.000000 8.149057 8.272619 9.513308 12.112859 3.906389 1.119349 2.165468 2.165205 3.497757 3.498945 5.374728 2.155843 6.219106 7.671769 8.679778 9.001008 9.624929 10.162645 10.737820 10.955458 8.900362 10.663122 13.121851 0.000000 7.137414 6.394471 8.766992 10.558477 3.442865 2.187180 1.104251 3.481199 2.171394 3.927763 4.633684 2.732912 5.128613 6.535066 7.378602 7.356447 8.538864 8.464203 9.538293 9.475557 6.746959 10.085404 11.733764 2.555932 0.000000 6.681627 6.184607 7.775238 9.834930 2.754016 2.170027 1.108643 2.809155 2.166937 3.352767 4.117431 3.484523 4.438888 5.944912 6.701770 6.864650 7.668636 7.926561 8.653300 8.741921 6.776558 8.981710 10.876993 2.406234 1.772817 0.000000 6.760309 7.563047 7.683455 10.894614 2.754706 2.170119 2.809792 1.108750 3.352214 2.166696 4.113973 3.484451 4.947694 6.311848 7.336530 7.969568 8.038857 9.137464 9.205766 9.678658 8.514239 8.683054 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7.181543 3.633139 8.347809 8.848212 8.413102 0.000000 4.646202 6.354147 2.131074 5.009332 8.036809 10.934751 10.143851 10.090854 8.977088 8.924047 6.925461 11.846896 5.938184 4.728202 4.075143 5.099710 2.770136 5.173700 2.863876 4.210758 7.513363 1.107202 4.727641 11.678689 10.895257 9.844068 9.782995 10.809935 8.534734 9.481993 9.435865 8.423789 7.436190 6.520378 11.359877 12.509372 12.550466 6.548594 5.744084 6.184679 2.371859 7.514199 8.354419 7.799663 1.803776 0.000000 5.114693 6.417182 2.134120 4.992988 7.616339 10.334695 9.477246 9.547746 8.505123 8.586897 6.768023 11.423910 5.666112 4.830572 4.133510 5.145178 2.807745 5.198344 2.860153 4.213706 7.583717 1.108089 4.691443 10.949383 10.223369 9.000941 9.075539 10.335397 8.004153 9.191446 9.277349 8.139803 7.491965 6.459415 11.090326 12.113323 12.083164 6.240531 5.153296 6.209188 2.314926 7.793880 8.436512 7.653684 1.804136 1.812567 0.000000 8.253784 6.891383 6.322639 2.047635 10.958028 13.553840 12.256892 13.312191 11.180464 12.299939 10.012495 14.405561 8.531590 7.632317 6.129471 5.703514 5.359877 4.417886 3.949361 3.330040 7.014657 6.154383 1.099799 14.225875 12.560024 11.914108 13.048065 14.293239 10.267156 11.618710 12.764680 12.262828 10.334696 10.228149 13.947640 15.350036 14.724045 8.355189 8.406677 4.456757 3.657797 6.665772 8.111799 6.699192 7.223036 5.768183 5.730733 0.000000 7.312184 6.448044 4.992076 2.133463 9.812383 12.408663 11.172921 12.062366 10.168959 11.116004 8.947538 13.382798 7.473722 6.652021 5.216528 5.126382 4.229269 4.097357 2.867969 2.785691 6.896878 4.710189 1.107590 13.029318 11.579921 10.733632 11.699541 13.028263 9.309673 10.733072 11.689459 11.005118 9.428888 9.080774 13.000150 14.283774 13.770940 7.444670 7.173364 4.509499 2.351944 6.791968 7.980123 6.593394 5.749100 4.532724 4.111018 1.803951 0.000000 7.025383 6.421045 5.001363 2.132825 10.182981 12.956618 11.786171 12.538578 10.609872 11.420535 9.107309 13.792976 7.718529 6.611211 5.197136 5.109040 4.217346 4.083119 2.864088 2.776594 6.854370 4.703353 1.107412 13.690860 12.220722 11.489052 12.295164 13.450532 9.810945 11.028645 11.860372 11.256469 9.427618 9.162088 13.279073 14.668913 14.230783 7.742794 7.641165 4.491898 2.372175 6.501160 7.932360 6.793482 5.746256 4.138479 4.476896 1.804461 1.810942 0.000000 0.4912116 0.0984503 0.0885174 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= 271 272 273 273 273 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 14887 LenP2D= 45340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.20D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.88704792935 -1055.96645901427 -0.079411084912 -1056.22566331336 -0.259204299091 -1056.16882180966 0.056841503691 -1056.31097011082 -0.142148301153 -1056.31548132612 -0.004511215307 -1056.31575701474 -0.000275688612 -1056.31590322232 -0.000146207584 -1056.31590892802 -0.000005705700 -1056.31576639862 0.000142529397 -1056.31576698399 -0.000000585364 -1056.31576701052 -0.000000026528 -1056.31576735221 -0.000000341698 -1056.31576738090 -0.000000028686 -1056.31576738229 -0.000000001389 -1056.31576738243 -0.000000000138 -1056.31576738246 -0.000000000033 -1056.31576738 17 1.052094855797e+03 -6.385978131123e+03 2.317289107880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26532315e+00 7.56776052e-02 -1.13130279e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006571198 0.019918376 0.072670502 -0.011803116 -0.011322487 0.004903491 -0.009526912 0.013557829 0.005785403 0.014473938 -0.006929021 -0.007122920 -0.005104419 -0.002711423 0.016961127 -0.006190277 0.000067361 -0.007858716 0.002747283 -0.001157642 -0.006719448 -0.000650068 0.006265962 -0.003762415 0.006873199 0.006713835 -0.008752050 0.005492202 0.003804594 -0.008821211 -0.000652486 0.006494650 -0.009874633 -0.000453550 -0.000727134 0.001753122 -0.009591900 -0.001403843 -0.003190144 0.003704555 -0.020028899 -0.066795094 0.017615374 0.000561338 -0.004400914 -0.000510899 0.011428920 -0.000479784 -0.006349272 -0.014013029 0.001058834 -0.003853949 0.003704031 0.002308967 0.001462523 -0.000457827 -0.000232357 -0.007965920 -0.009247722 0.001609005 -0.011892412 0.002317394 0.005446489 -0.014367888 0.001208657 0.006043407 0.003387222 -0.012879797 -0.003571007 0.002957588 -0.000405630 0.004450181 -0.001256095 -0.002843459 0.000551905 0.001373160 0.000683437 0.001460270 0.001943409 -0.000453581 0.001098711 -0.002496520 0.000402442 0.001534234 -0.003556396 0.000772977 0.001364551 -0.000544650 0.000127582 0.005579565 0.000141715 -0.002985365 0.004453864 -0.000334622 -0.003590325 -0.000025005 -0.002418338 -0.002227224 0.000813217 -0.001444538 -0.004099299 -0.003326213 0.002664664 -0.000723319 0.005459333 -0.006132078 0.004031319 0.001414063 -0.001654902 -0.007009727 -0.002412373 0.002490976 0.003506833 0.003202963 0.000343796 0.000650617 0.003397180 0.002974592 -0.004522059 -0.001885933 0.005422626 0.006883442 -0.001403426 0.006133839 -0.005201369 0.001782035 0.002226952 -0.007824838 -0.002203373 0.002880774 -0.004491575 -0.007144775 0.005571915 0.006282841 -0.001076460 0.008037455 0.002343759 0.002939648 0.004895846 0.004730323 -0.006856292 0.005242751 0.006300104 -0.000961878 0.000265405 0.008212544 -0.004369358 0.003998646 0.006285430 0.005203714 0.072670502 0.010086708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.33086741233 -1056.33095022501 -0.000082812678 -1056.33080261740 0.000147607605 -1056.33080138547 0.000001231932 -1056.33080355086 -0.000002165389 -1056.33080372886 -0.000000178001 -1056.33080379840 -0.000000069534 -1056.33080380590 -0.000000007508 -1056.33080380594 -0.000000000036 -1056.33080380602 -0.000000000076 -1056.33080381 10 1.051139102010e+03 -6.336561062015e+03 2.293106662831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799003 -18.796771 -18.792949 -18.738637 -13.971259 -9.977593 -9.974294 -9.974032 -9.973350 -9.957436 -9.953695 -9.952742 -9.906975 -9.905485 -9.901860 -9.901153 -9.900914 -9.898953 -9.890448 -9.882665 -9.878560 -9.877340 -9.871910 -0.975464 -0.972785 -0.971177 -0.933254 -0.824531 -0.780494 -0.721187 -0.708688 -0.692309 -0.676391 -0.664417 -0.656493 -0.642019 -0.631862 -0.614964 -0.575122 -0.550804 -0.544857 -0.539124 -0.520572 -0.499284 -0.476180 -0.466547 -0.458126 -0.447022 -0.442394 -0.434526 -0.421681 -0.415872 -0.415342 -0.412893 -0.401575 -0.397332 -0.390884 -0.388373 -0.387473 -0.375588 -0.370665 -0.367688 -0.359946 -0.354364 -0.349232 -0.348750 -0.338212 -0.322976 -0.319276 -0.313738 -0.307489 -0.302623 -0.301216 -0.297815 -0.294321 -0.289224 -0.286103 -0.279201 -0.274284 -0.263980 -0.254031 -0.251019 -0.232691 -0.197748 -0.189257 -0.181955 -0.148197 -0.058676 -0.023245 -0.016149 0.030749 0.038194 0.049890 0.080959 0.082966 0.085042 0.093074 0.097336 0.098800 0.106467 0.111760 0.114522 0.121784 0.126851 0.134082 0.134993 0.144882 0.147387 0.156738 0.158187 0.159541 0.162978 0.164336 0.167069 0.170097 0.170530 0.172137 0.179383 0.180757 0.184667 0.186735 0.191311 0.196162 0.201427 0.203800 0.206380 0.209940 0.212420 0.217980 0.224245 0.227826 0.232635 0.234694 0.242432 0.243608 0.248824 0.251121 0.258011 0.258466 0.266869 0.278367 0.281913 0.285882 0.290582 0.297214 0.299391 0.304139 0.308458 0.314801 0.319289 0.322704 0.329238 0.332959 0.343085 0.353241 0.357073 0.358987 0.367292 0.368108 0.368455 0.381023 0.385578 0.387387 0.397290 0.410940 0.414978 0.416762 0.424405 0.432130 0.442446 0.443331 0.448710 0.453236 0.458060 0.471736 0.472844 0.484436 0.494154 0.497993 0.502908 0.514111 0.518578 0.534873 0.539815 0.554874 0.568177 0.580785 0.586953 0.590158 0.602910 0.608263 0.625924 0.647717 0.671582 0.688185 0.694618 0.720682 0.743855 0.765846 0.770737 0.782034 0.784104 0.817228 0.822544 0.838972 0.844431 0.855291 0.859592 0.868610 0.884508 0.896184 0.907983 0.913648 0.923469 0.943686 0.966569 0.973178 0.981320 0.993125 1.001497 1.025338 1.031572 1.033938 1.037944 1.043737 1.048727 1.057774 1.060869 1.071788 1.072402 1.090505 1.096128 1.106854 1.110410 1.114555 1.124927 1.141738 1.144242 1.164191 1.173750 1.180967 1.187362 1.197662 1.219954 1.233059 1.239373 1.241267 1.265913 1.293420 1.328491 1.347638 1.363659 1.407988 1.439800 1.455326 1.491535 1.610478 1.710154 1.731611 1.822857 1.835325 22.308567 22.494926 22.503173 22.510307 22.514847 22.534033 22.578487 22.601395 22.605188 22.608535 22.626563 22.663572 22.687415 22.690741 22.694977 22.709885 22.732161 22.805796 31.576138 41.522497 41.559251 41.575764 41.582062 29.116436 29.116321 29.116085 29.116765 22.049095 15.956023 15.955727 15.956318 15.955888 15.958304 15.958219 15.958210 15.952778 15.951429 15.958124 15.952603 15.958237 15.958023 15.959932 15.954554 15.957408 15.957372 15.957193 2.515520 2.539419 2.544655 2.647887 1.688122 1.648551 1.385231 1.684525 1.733338 1.545067 1.433307 1.584601 1.637847 1.638026 1.486479 1.568425 1.527162 1.514984 1.686830 1.457688 1.452505 1.741153 1.413948 1.264501 1.601742 1.553206 1.123320 1.152369 1.256999 1.178408 1.202551 1.095216 1.280800 1.247731 1.218341 1.208464 1.370988 1.295793 1.375888 1.274167 1.208749 1.388432 1.362920 1.489287 1.178049 1.217618 1.534400 1.340564 1.602807 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13255 0.85912 0.97861 0.87298 1.35184 0.96486 1.04448 0.43522 0.32144 0.23291 1.13231 0.85938 0.94222 0.90832 1.17502 0.96168 1.29651 0.38968 0.15029 0.46839 1.13232 0.85936 0.94537 0.90274 1.17323 0.95663 1.30220 0.36722 0.14787 0.46185 1.13233 0.85936 0.94524 0.90303 1.00813 1.14805 1.27311 0.20550 0.34329 0.44825 1.15942 0.83083 0.83110 0.76752 0.90931 1.01718 1.07694 0.06693 0.14991 0.25888 1.17436 0.81419 0.72361 0.56110 0.87038 0.85278 0.87889 0.06597 0.02003 0.07899 1.17430 0.81418 0.72303 0.63969 0.86137 0.91289 0.88282 0.06484 0.18292 0.16824 1.17430 0.81418 0.72307 0.63879 0.88833 0.88079 0.88832 0.12687 0.14323 0.13978 1.17433 0.81420 0.73019 0.63332 0.91800 0.81266 0.89842 0.13634 0.10583 0.14552 1.17434 0.81419 0.73101 0.62673 0.82375 0.92013 0.88118 0.06518 0.20595 0.14375 1.17432 0.81419 0.73177 0.62487 0.81568 0.95416 0.86259 0.01760 0.23567 0.10799 1.17426 0.81434 0.72456 0.69325 0.90505 0.89522 0.90136 0.23082 0.19962 0.20229 1.17424 0.81408 0.72658 0.64353 0.86104 0.93231 0.89801 0.06290 0.22323 0.18049 1.17466 0.81371 0.78904 0.40158 0.92583 0.68456 0.82913 0.06709 0.15836 0.03852 1.17419 0.81384 0.73872 0.47464 0.89399 0.89076 0.86643 -0.02367 -0.09488 0.20412 1.17446 0.81379 0.77228 0.34905 0.86476 0.84022 0.82226 0.01579 -0.09996 0.17168 1.17446 0.81375 0.77103 0.37271 0.91423 0.79111 0.81850 0.01604 -0.08570 0.17101 1.17420 0.81407 0.73547 0.55990 0.88809 0.92791 0.85967 0.14016 0.17141 0.27259 1.17418 0.81406 0.73325 0.54923 0.90000 0.91307 0.86691 0.16245 0.14457 0.30618 1.17447 0.81387 0.77415 0.34137 0.77514 0.95330 0.79591 -0.03811 -0.10820 0.15746 1.17435 0.81430 0.74866 0.68902 0.96135 0.71116 0.96200 0.21075 0.07567 0.18632 1.17435 0.81430 0.74865 0.68752 0.88460 0.78848 0.96283 0.16649 0.12317 0.18197 1.17435 0.81432 0.74840 0.68758 0.84362 0.83256 0.95910 0.15253 0.13483 0.18826 0.51893 0.27631 0.51364 0.30428 0.51309 0.27964 0.51312 0.27987 0.51358 0.30245 0.51919 0.27246 0.51125 0.31229 0.51196 0.31051 0.51711 0.26813 0.51059 0.30328 0.51332 0.25003 0.51252 0.26784 0.51128 0.27653 0.51137 0.27790 0.50785 0.22308 0.50222 0.24526 0.51027 0.22456 0.51444 0.22861 0.51129 0.26035 0.51290 0.24203 0.51172 0.26605 0.51234 0.23569 0.51147 0.26666 0.51219 0.27384 0.51280 0.23979 0.51187 0.26822 0.51164 0.26590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194009 -0.283795 -0.248774 -0.266288 -0.068041 -0.040301 -0.424260 -0.417656 -0.368807 -0.386212 -0.338841 -0.740775 -0.516402 0.117524 0.061839 0.275668 0.242865 -0.543467 -0.563914 0.360634 -0.533581 -0.532349 -0.535557 0.204763 0.182075 0.207270 0.207009 0.183977 0.208351 0.176459 0.177522 0.214762 0.186131 0.236649 0.219635 0.212189 0.210727 0.269073 0.252520 0.265173 0.256952 0.228359 0.245072 0.222234 0.251975 0.221872 0.213974 0.247403 0.219907 0.222465 0.00000 1.39755877e+00 -1.24566168e-01 -1.20916633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5522 -0.3166 -3.0734 4.7079 -110.2496 -117.9054 -148.2964 13.5983 -5.9134 -3.7777 15.2342 7.5784 -22.8126 13.5983 -5.9134 -3.7777 198.9133 -37.4857 -2.8303 80.1833 70.4029 -22.4925 13.6428 -22.0620 4.0559 -16.1028 -12010.2099 -1880.1950 -856.5788 -32.8673 -144.5701 -344.6539 -117.0505 81.8334 -170.1375 -2410.3656 -2311.2046 -518.1576 -80.6562 34.1207 -129.8815 0 -1056.3308038 9.445E-9 1.358E-5 11.3262433,5.6343363,-16.9605795,10.1100293,-4.3964958,-2.808664 C01 [X(C18H27N1O4)] 1.3975588 -0.1245662 -1.2091663 @ 0.000006786 -0.000001466 0.000001284 -0.000020689 0.000018553 0.000001468 -0.000012933 -0.000003957 0.000006031 -0.000004718 0.000000716 -0.000003601 0.000021781 0.000044984 0.000011805 -0.000011422 -0.000011344 0.000028280 0.000011620 -0.000002202 -0.000020051 -0.000034795 0.000020081 -0.000013584 -0.000022853 -0.000011046 0.000018080 0.000019455 -0.000026175 -0.000000710 -0.000020317 -0.000031441 -0.000001249 -0.000001413 0.000010345 -0.000006716 0.000059513 0.000039181 0.000012790 -0.000021466 -0.000026447 -0.000011847 0.000029861 0.000021979 -0.000016671 0.000004522 0.000007765 0.000032666 0.000005649 -0.000034959 -0.000024432 0.000017774 -0.000006261 -0.000011596 -0.000003277 0.000002757 -0.000006043 -0.000023665 0.000003760 0.000013472 -0.000014804 -0.000014174 0.000000925 0.000002335 0.000008538 0.000004704 0.000021179 0.000005697 -0.000004990 0.000001044 0.000004701 -0.000010678 -0.000009030 0.000007109 0.000006244 0.000000464 -0.000001123 0.000004617 0.000011513 -0.000005254 0.000009315 -0.000000030 0.000000109 -0.000009007 0.000002344 0.000000330 0.000003512 0.000000755 0.000003828 -0.000009207 -0.000000198 0.000011340 0.000004452 0.000002233 0.000000698 -0.000000955 0.000011990 0.000010999 -0.000004167 0.000000281 0.000004588 -0.000000662 -0.000003487 0.000002840 -0.000004208 0.000007840 -0.000002611 -0.000003961 0.000000073 0.000010102 0.000006802 -0.000000181 -0.000020138 -0.000008744 -0.000009050 -0.000005250 0.000002901 -0.000006656 0.000009437 0.000004176 -0.000007612 -0.000015066 0.000001749 -0.000011371 0.000000089 -0.000003865 0.000001539 -0.000006461 -0.000000054 -0.000002445 0.000000204 0.000009073 0.000006251 0.000004695 -0.000002293 -0.000005611 -0.000001236 -0.000008204 -0.000001508 -0.000004667 0.000007481 0.000000274 -0.000002645 -0.000000666 0.000003653 -0.000011782 0.000005208 -0.000001197 -0.000009719 -0.000008871 294.1968999999998 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000205821 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8368.inp" -scrdir="/scratch/" chk=000205821-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 000205821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000058 0.076602 0.024463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1935.9845281285 284 660 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730235 0.000000 2.985382 4.766415 0.000000 6.469698 4.844663 4.956181 0.000000 4.280885 5.203815 5.943995 9.062435 0.000000 7.232945 7.632039 8.837822 11.663220 2.985313 0.000000 6.597959 6.412732 8.015651 10.368091 2.497803 1.553245 0.000000 6.513749 7.657588 8.068133 11.467354 2.497558 1.553140 2.522416 0.000000 5.174652 5.057964 6.853878 9.232158 1.484969 2.575267 1.543367 2.925633 0.000000 5.073236 6.526975 6.918386 10.421279 1.486413 2.571525 2.923330 1.541970 2.447173 0.000000 2.838483 4.241765 4.882864 8.097350 1.484924 4.399169 3.837675 3.822508 2.474991 2.454418 0.000000 7.771891 8.064852 9.759899 12.445030 3.825234 1.548713 2.579310 2.580120 3.229409 3.224168 5.001967 0.000000 2.444914 3.091884 3.841866 6.618287 2.511909 5.380116 4.443083 4.980539 3.099660 3.814076 1.537867 6.132328 0.000000 1.260214 2.822126 2.787345 5.758437 3.863948 6.811502 5.949535 6.276597 4.553632 4.964837 2.560456 7.470507 1.525669 0.000000 2.417884 2.387865 2.379374 4.243434 5.096627 7.949363 6.898439 7.540293 5.573865 6.332996 3.946480 8.672205 2.589780 1.516480 0.000000 3.508175 1.405670 3.678104 3.671478 5.695430 8.339357 7.132255 8.180435 5.818936 7.033822 4.651610 8.954985 3.267508 2.569819 1.422890 0.000000 3.110421 3.683910 1.399959 3.750170 6.067819 8.943530 7.936348 8.395002 6.706913 7.232912 4.969206 9.790335 3.663787 2.550472 1.419770 2.430245 0.000000 4.729985 2.473877 4.221545 2.370886 7.019938 9.591660 8.309154 9.481830 7.078768 8.390751 6.034396 10.245373 4.600285 3.871059 2.476604 1.410336 2.824156 0.000000 4.448449 4.233204 2.475797 2.485977 7.336277 10.134438 9.023351 9.676663 7.840924 8.567988 6.293655 10.999376 4.900763 3.866711 2.482857 2.829446 1.418991 2.464593 0.000000 5.091593 3.741526 3.738368 1.403332 7.729975 10.408329 9.171463 10.148500 7.982767 9.061466 6.722407 11.184905 5.259817 4.358657 2.843338 2.430415 2.432484 1.412872 1.413240 0.000000 5.132918 1.464962 6.092575 5.044198 6.292597 8.402229 7.104239 8.648258 5.858766 7.611912 5.479235 8.701149 4.432498 4.283945 3.732281 2.458510 4.887328 2.858360 5.127697 4.270235 0.000000 4.299572 6.096329 1.462624 5.225903 7.234881 10.065298 9.288693 9.208422 8.207873 8.125015 6.243974 11.058034 5.261949 4.243355 3.726482 4.887907 2.458519 5.128447 2.868868 4.281040 7.343127 0.000000 7.234913 6.161177 5.224531 1.464267 10.005929 12.662284 11.413224 12.351325 10.313033 11.317630 9.037446 13.532131 7.573626 6.636121 5.152074 4.884197 4.294759 3.716461 2.877236 2.455422 6.480382 5.076933 0.000000 8.196150 8.523236 9.592151 12.383716 3.918066 1.109855 2.168922 2.169062 3.503687 3.501023 5.380716 2.154969 6.261934 7.724452 8.798560 9.185506 9.728666 10.385671 10.880962 11.163407 9.258949 10.758939 13.348876 0.000000 7.323428 6.617944 8.766707 10.660607 3.448215 2.197431 1.108253 3.493224 2.178021 3.921009 4.644286 2.748624 5.111781 6.601558 7.432355 7.466564 8.541520 8.571759 9.540008 9.535297 7.091429 10.071364 11.780440 2.570398 0.000000 6.732495 6.569159 7.739348 10.109665 2.760384 2.182085 1.107526 2.815164 2.159699 3.341603 4.106796 3.513291 4.466790 5.986068 6.812718 7.109032 7.711111 8.204487 8.742909 8.948314 7.319631 8.923793 11.071747 2.415536 1.788017 0.000000 6.641996 7.844383 7.792850 11.286566 2.756572 2.182127 2.813360 1.107560 3.338854 2.159285 4.088283 3.514383 5.024449 6.324091 7.490722 8.208014 8.202644 9.444762 9.445989 9.993308 8.894821 8.832255 12.081395 2.417102 3.839330 2.653577 0.000000 7.193023 8.603744 8.849301 12.452103 3.448495 2.197692 3.493487 1.108051 3.924954 2.177068 4.623536 2.751589 5.905271 7.105373 8.439929 9.134833 9.267153 10.462828 10.587059 11.112431 9.605216 9.943129 13.312855 2.570077 4.351200 3.840176 1.788279 0.000000 5.004638 4.246910 6.421361 8.323074 2.117209 3.519809 2.172400 3.919276 1.105081 3.398328 2.679612 4.211922 2.710240 4.161388 4.934126 5.007153 6.093191 6.185392 7.110308 7.130180 4.978052 7.788241 9.442855 4.314905 2.508445 2.451194 4.145412 4.965189 0.000000 5.337045 5.106188 7.396398 9.616899 2.157534 2.892542 2.198905 3.371330 1.123158 2.753338 2.772042 2.967947 3.572583 4.856491 5.931647 6.061887 7.176328 7.353314 8.314895 8.370513 5.774856 8.801690 10.772176 3.915573 2.497548 3.095915 4.054636 4.185057 1.788267 0.000000 5.241628 6.644491 7.466409 10.831634 2.163243 2.884404 3.367099 2.194442 2.757366 1.122163 2.760643 2.957009 4.247474 5.272927 6.695802 7.304099 7.704300 8.696929 9.048108 9.466921 7.642158 8.726534 11.796508 3.907514 4.177947 4.054888 3.092963 2.493298 3.759583 2.587325 0.000000 4.806583 6.869555 6.524742 10.452794 2.110383 3.521724 3.918346 2.177826 3.393266 1.106228 2.632557 4.212114 3.968394 4.890140 6.303810 7.196075 7.039569 8.544223 8.418686 9.070291 8.080397 7.622909 11.238482 4.319512 4.962862 4.149908 2.457806 2.516154 4.212627 3.749917 1.788858 0.000000 2.958631 4.110655 5.483020 8.363164 2.168723 4.682558 4.189213 4.274044 2.721455 2.846616 1.119859 4.940205 2.183396 2.881956 4.257868 4.766272 5.425698 6.175163 6.712448 7.006435 5.217171 6.883194 9.394214 5.750483 4.837928 4.699329 4.775836 4.965694 2.974708 2.544807 2.694819 3.157705 0.000000 2.566187 4.943878 4.587348 8.395456 2.109847 4.911186 4.605646 4.001906 3.405733 2.563932 1.104791 5.544679 2.156160 2.696211 4.171421 5.132573 4.964863 6.488390 6.363062 6.995688 6.277256 5.837272 9.203074 5.850246 5.518868 4.793753 4.181016 4.636918 3.720031 3.711338 2.917367 2.258574 1.780129 0.000000 7.081846 7.422032 9.301798 11.952954 3.513648 2.216930 2.871519 2.880151 2.959715 2.961290 4.436401 1.105094 5.639463 6.867482 8.111482 8.371432 9.288614 9.695151 10.514981 10.676049 8.056779 10.643595 13.071539 3.098937 3.086432 3.915479 3.921796 3.102506 3.948798 2.375297 2.374611 3.955427 4.167265 4.999887 0.000000 8.429762 9.036055 10.458001 13.397908 4.557527 2.199636 3.539431 2.828394 4.207172 3.641820 5.711902 1.106431 6.960240 8.245480 9.521040 9.892312 10.594435 11.210442 11.849827 12.110295 9.721093 11.712667 14.449692 2.500824 3.779666 4.351777 3.765917 2.546576 5.238144 3.956042 3.304659 4.458271 5.649775 6.092995 1.783714 0.000000 8.488574 8.332774 10.439819 12.757730 4.566724 2.199463 2.834704 3.539679 3.658947 4.207469 5.730409 1.106512 6.708219 8.083617 9.181046 9.311086 10.351736 10.541396 11.489319 11.555500 8.801474 11.767507 13.902442 2.493743 2.552127 3.767938 4.351122 3.778193 4.469122 3.331554 3.952599 5.241947 5.617463 6.399046 1.783984 1.788341 0.000000 3.197827 2.394161 4.505928 6.375912 2.895966 5.431773 4.273803 5.347041 2.924206 4.311532 2.213977 6.092487 1.105132 2.139858 2.747548 2.908662 4.000721 4.203248 5.037761 5.097444 3.562458 5.933565 7.480453 6.299821 4.723031 4.358419 5.461177 6.334423 2.214630 3.303452 4.645285 4.700171 2.526360 3.096616 5.595351 7.029955 6.499415 0.000000 3.087780 3.763995 3.617163 6.602578 2.666533 5.386290 4.419856 4.919175 3.353446 3.975573 2.170549 6.381065 1.110757 2.138357 2.861334 3.659394 3.606356 4.825766 4.791143 5.282675 5.071304 4.915481 7.433404 6.127996 5.160394 4.169975 4.718122 5.888354 2.928525 4.103307 4.659038 4.041102 3.095442 2.563021 6.064966 7.187785 6.963167 1.771487 0.000000 5.635602 2.778540 5.312946 2.536544 7.673243 10.082751 8.735496 10.117873 7.545175 9.070072 6.755442 10.658370 5.360834 4.768969 3.478426 2.202151 3.915074 1.091532 3.436670 2.156835 2.565202 6.188662 3.998411 10.864411 8.868082 8.673271 10.128426 11.117986 6.593102 7.742682 9.319102 9.321491 6.798361 7.314974 10.101933 11.663652 10.853887 4.786436 5.641089 0.000000 5.191884 5.324083 2.744194 2.768653 8.138349 10.935812 9.864669 10.394725 8.734340 9.316559 7.124023 11.867460 5.777353 4.735793 3.468115 3.920525 2.186201 3.455169 1.091171 2.185943 6.196148 2.539098 2.563863 11.643690 10.426606 9.513831 10.086698 11.279833 8.034154 9.263362 9.851247 9.077446 7.609827 7.082368 11.416309 12.686207 12.392941 6.009953 5.552442 4.335046 0.000000 5.461064 2.130412 6.350725 4.783259 7.194477 9.402723 8.149610 9.586495 6.852117 8.467466 6.245661 9.646632 5.209309 4.776538 4.079956 2.772431 5.086626 2.838504 5.150539 4.174945 1.106654 7.506906 6.212067 10.291440 8.155225 8.386565 9.853504 10.511353 6.018820 6.708090 8.441822 8.868870 5.911110 6.944917 8.940715 10.641516 9.768202 4.461500 5.885105 2.365273 6.174039 0.000000 5.428865 2.047397 6.811652 6.143806 6.073660 7.932462 6.684965 8.303806 5.464057 7.307669 5.368234 8.064181 4.580099 4.657560 4.433950 3.332403 5.712256 3.930928 6.109384 5.337499 1.099865 8.138951 7.577777 8.808607 6.570675 7.045609 8.667518 9.222216 4.664035 5.203668 7.214425 7.884579 4.944262 6.254645 7.381107 9.083319 8.093227 3.639166 5.331654 3.658731 7.191945 1.804919 0.000000 5.843962 2.133547 6.394111 4.806870 6.651163 8.608808 7.204022 8.948113 6.115528 8.047098 6.006290 9.014820 4.839080 4.846115 4.123767 2.790555 5.137819 2.850235 5.196846 4.206979 1.107133 7.572549 6.251734 9.372421 7.113898 7.297859 9.102207 9.960619 5.122102 6.165205 8.186038 8.555256 5.895099 6.847739 8.481758 10.073643 9.038809 3.896694 5.276891 2.350694 6.219832 1.809822 1.805884 0.000000 4.467187 6.805503 2.043028 6.323506 7.210140 9.976772 9.352176 8.980138 8.329748 7.928110 6.280105 10.989921 5.522408 4.602661 4.419879 5.705064 3.327229 6.103930 3.939540 5.345150 8.131586 1.099603 6.154982 10.644856 10.218055 8.979462 8.567039 9.624814 8.043914 8.943652 8.555359 7.297437 6.971107 5.703886 10.604980 11.556732 11.773663 6.340228 5.131931 7.181543 3.633139 8.347809 8.848212 8.413102 0.000000 4.646202 6.354148 2.131073 5.009332 8.036809 10.934752 10.143850 10.090854 8.977088 8.924047 6.925462 11.846896 5.938184 4.728202 4.075143 5.099711 2.770136 5.173700 2.863877 4.210759 7.513363 1.107202 4.727640 11.678689 10.895257 9.844068 9.782996 10.809936 8.534734 9.481993 9.435866 8.423789 7.436190 6.520378 11.359877 12.509372 12.550467 6.548595 5.744084 6.184680 2.371859 7.514199 8.354419 7.799663 1.803776 0.000000 5.114693 6.417182 2.134119 4.992988 7.616338 10.334695 9.477246 9.547745 8.505123 8.586896 6.768023 11.423911 5.666111 4.830571 4.133510 5.145178 2.807745 5.198344 2.860154 4.213706 7.583717 1.108089 4.691443 10.949383 10.223368 9.000940 9.075539 10.335396 8.004153 9.191445 9.277349 8.139803 7.491965 6.459414 11.090325 12.113323 12.083164 6.240531 5.153296 6.209189 2.314925 7.793880 8.436512 7.653684 1.804136 1.812567 0.000000 8.253784 6.891383 6.322640 2.047635 10.958029 13.553841 12.256892 13.312191 11.180464 12.299939 10.012495 14.405562 8.531590 7.632318 6.129471 5.703514 5.359878 4.417887 3.949362 3.330040 7.014657 6.154384 1.099800 14.225876 12.560024 11.914108 13.048066 14.293239 10.267157 11.618710 12.764681 12.262829 10.334696 10.228149 13.947641 15.350036 14.724045 8.355190 8.406678 4.456757 3.657798 6.665772 8.111799 6.699192 7.223037 5.768184 5.730734 0.000000 7.312184 6.448044 4.992075 2.133462 9.812383 12.408663 11.172921 12.062365 10.168959 11.116003 8.947538 13.382798 7.473722 6.652020 5.216528 5.126381 4.229269 4.097357 2.867969 2.785691 6.896878 4.710189 1.107591 13.029318 11.579921 10.733631 11.699541 13.028263 9.309673 10.733072 11.689459 11.005118 9.428887 9.080773 13.000150 14.283774 13.770940 7.444670 7.173363 4.509499 2.351944 6.791967 7.980123 6.593394 5.749100 4.532724 4.111018 1.803951 0.000000 7.025383 6.421045 5.001363 2.132826 10.182982 12.956619 11.786171 12.538578 10.609873 11.420535 9.107310 13.792977 7.718529 6.611211 5.197137 5.109041 4.217346 4.083120 2.864088 2.776595 6.854370 4.703354 1.107413 13.690860 12.220723 11.489053 12.295165 13.450532 9.810945 11.028645 11.860373 11.256470 9.427618 9.162088 13.279074 14.668914 14.230784 7.742795 7.641166 4.491898 2.372175 6.501160 7.932361 6.793482 5.746256 4.138479 4.476897 1.804462 1.810943 0.000000 C18H27NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:12,23,21,22,7,8,13,9,10,11,18,19,6,20,14,16,17,15,5,1,4,2,3/E:(3,4)(5,6)(8,9)(11,12)(16,17)(22,23)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s6;s11;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4912116 0.0984503 0.0885174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 14887 LenP2D= 45340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.20D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.91155943989 -1056.05360438161 -0.142044941722 -1056.17409709411 -0.120492712501 -1054.54691432927 1.627182764841 -1056.12878582739 -1.581871498123 -1056.31819743012 -0.189411602724 -1056.32844329394 -0.010245863820 -1056.33051539619 -0.002072102248 -1056.33079380975 -0.000278413568 -1056.33081133393 -0.000017524179 -1056.33078736199 0.000023971943 -1056.33078678067 0.000000581321 -1056.33078798645 -0.000001205779 -1056.33078820839 -0.000000221939 -1056.33078832307 -0.000000114687 -1056.33078832539 -0.000000002315 -1056.33078832555 -0.000000000160 -1056.33078832557 -0.000000000017 -1056.33078832556 0.000000000003 -1056.33078833 19 1.051139216941e+03 -6.336561313057e+03 2.293106779662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519791. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.69D+02 7.90D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.47D+02 3.37D+00. 150 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 6.81D-01 7.34D-02. 150 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.24D-04 1.20D-03. 82 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.99D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.17D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 8.74D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.725 2.482 226.481 22.349 -1.329 157.632 414.207 -9.504 411.477 55.224 -13.516 283.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5151.300S 2017-11-15T14:59:19.000+01:00 -18.79900 -18.79678 -18.79295 -18.73864 -13.97124 -9.97759 -9.97429 -9.97404 -9.97335 -9.95743 -9.95370 -9.95274 -9.90697 -9.90549 -9.90186 -9.90116 -9.90092 -9.89895 -9.89045 -9.88266 -9.87856 -9.87734 -9.87190 -0.97546 -0.97279 -0.97118 -0.93325 -0.82453 -0.78050 -0.72119 -0.70869 -0.69231 -0.67639 -0.66442 -0.65649 -0.64202 -0.63186 -0.61496 -0.57512 -0.55080 -0.54486 -0.53912 -0.52057 -0.49929 -0.47618 -0.46655 -0.45812 -0.44702 -0.44239 -0.43452 -0.42168 -0.41587 -0.41534 -0.41289 -0.40157 -0.39733 -0.39088 -0.38837 -0.38747 -0.37559 -0.37066 -0.36769 -0.35995 -0.35436 -0.34923 -0.34875 -0.33821 -0.32298 -0.31927 -0.31374 -0.30748 -0.30262 -0.30121 -0.29781 -0.29432 -0.28923 -0.28610 -0.27920 -0.27428 -0.26398 -0.25403 -0.25102 -0.23269 -0.19774 -0.18926 -0.18196 -0.14819 -0.05867 -0.02324 -0.01614 0.03075 0.03819 0.04990 0.08097 0.08297 0.08504 0.09309 0.09733 0.09879 0.10647 0.11176 0.11452 0.12179 0.12685 0.13409 0.13499 0.14488 0.14738 0.15674 0.15819 0.15955 0.16299 0.16434 0.16708 0.17010 0.17053 0.17214 0.17939 0.18076 0.18467 0.18674 0.19132 0.19615 0.20142 0.20380 0.20638 0.20995 0.21242 0.21798 0.22425 0.22784 0.23267 0.23471 0.24243 0.24361 0.24883 0.25112 0.25802 0.25847 0.26686 0.27839 0.28192 0.28587 0.29057 0.29720 0.29934 0.30415 0.30845 0.31480 0.31930 0.32274 0.32929 0.33298 0.34307 0.35324 0.35709 0.35900 0.36732 0.36814 0.36852 0.38102 0.38558 0.38740 0.39729 0.41095 0.41497 0.41677 0.42442 0.43214 0.44248 0.44338 0.44873 0.45325 0.45806 0.47174 0.47286 0.48446 0.49416 0.49799 0.50293 0.51410 0.51858 0.53487 0.53982 0.55490 0.56820 0.58081 0.58696 0.59015 0.60290 0.60827 0.62594 0.64771 0.67160 0.68820 0.69463 0.72065 0.74388 0.76586 0.77074 0.78203 0.78409 0.81724 0.82257 0.83898 0.84444 0.85530 0.85959 0.86860 0.88450 0.89618 0.90797 0.91367 0.92349 0.94370 0.96657 0.97318 0.98132 0.99315 1.00150 1.02531 1.03156 1.03391 1.03792 1.04374 1.04873 1.05778 1.06087 1.07179 1.07240 1.09048 1.09612 1.10684 1.11039 1.11452 1.12498 1.14174 1.14424 1.16419 1.17375 1.18094 1.18737 1.19770 1.21994 1.23306 1.23939 1.24129 1.26590 1.29342 1.32848 1.34762 1.36367 1.40799 1.43979 1.45532 1.49154 1.61049 1.71017 1.73159 1.82287 1.83534 22.30856 22.49493 22.50317 22.51031 22.51485 22.53403 22.57849 22.60140 22.60519 22.60853 22.62657 22.66358 22.68742 22.69074 22.69498 22.70989 22.73215 22.80579 31.57616 41.52250 41.55925 41.57576 41.58207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193984 -0.283831 -0.248848 -0.266271 -0.067952 -0.040480 -0.424151 -0.417480 -0.368945 -0.386331 -0.338839 -0.740531 -0.516408 0.117542 0.061844 0.275724 0.243241 -0.543685 -0.564073 0.360591 -0.533520 -0.532319 -0.535556 0.204750 0.182089 0.207224 0.206935 0.183980 0.208386 0.176489 0.177552 0.214783 0.186104 0.236659 0.219588 0.212142 0.210669 0.269076 0.252505 0.265251 0.256907 0.228348 0.245066 0.222231 0.251965 0.221858 0.213948 0.247396 0.219902 0.222459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.193984 -0.283831 -0.248848 -0.266271 -0.067952 0.164269 -0.034839 -0.026564 0.015930 0.006004 0.083924 -0.098131 0.005172 0.117542 0.061844 0.275724 0.243241 -0.278434 -0.307166 0.360591 0.162125 0.155452 0.154200 0.00000 -1.40132146e+00 4.60600636e-01 -1.12034381e+00 2.83725261e+02 2.48214627e+00 2.26480734e+02 2.23491445e+01 -1.32860282e+00 1.57632443e+02 -10.2676 -8.5223 0.0001 0.0004 0.0008 3.6300 9.9045 15.9499 25.9153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2680 14.7053 25.7794 49.5442 54.2723 71.9519 78.1156 89.3862 103.5412 120.9831 145.0608 163.4481 164.9673 176.5458 180.1524 193.6110 197.9273 201.4154 226.4723 236.8819 256.6636 266.5538 275.5870 279.9991 307.2236 348.3481 351.4620 362.5428 372.0235 398.2268 440.8750 447.8215 461.7280 493.4575 501.9513 530.0269 559.0964 585.1069 599.8123 628.0200 635.0554 657.3410 732.0201 744.7796 764.6705 787.6747 795.3876 802.3263 816.6678 839.7410 872.9022 880.0361 899.9439 954.1707 965.7253 973.5570 977.7725 989.9225 1001.5581 1017.3063 1034.5938 1036.4767 1072.9625 1077.5701 1091.6675 1102.6736 1109.9090 1112.2381 1113.1527 1113.5715 1139.9005 1152.2555 1152.9994 1155.0934 1159.1896 1165.2208 1171.5202 1188.5956 1193.4985 1216.3617 1235.0375 1253.4971 1283.0080 1292.8323 1303.6525 1306.7821 1312.5076 1330.7232 1337.1505 1350.4404 1354.7028 1370.2211 1384.8888 1388.1075 1395.8139 1409.1266 1431.1198 1431.4096 1445.5793 1446.9682 1448.0814 1454.7344 1462.9811 1464.6543 1466.8609 1467.1641 1469.0430 1470.2229 1472.9151 1474.7239 1475.0271 1487.8271 1488.0236 1489.6508 1587.3695 1601.1829 1613.4662 2825.3262 2836.4089 2863.5565 2957.2479 2960.0902 2962.4582 2964.7173 2972.3069 2974.1225 2977.4615 2988.8990 3020.5910 3029.9951 3036.7855 3037.4575 3041.8180 3046.1418 3047.9139 3055.0796 3055.3924 3063.0885 3070.7398 3125.8107 3126.2779 3127.2187 3186.7378 3188.5632 3.2764 3.8092 4.8742 4.2391 3.3511 3.6556 3.0726 3.4191 3.4586 3.7906 3.9639 3.2408 2.8484 1.1876 1.8858 2.6230 2.4236 2.7548 1.8485 1.2468 1.9135 2.4780 2.4552 2.4026 3.6916 2.1897 4.4694 2.3250 2.2367 2.5245 4.2525 3.8681 3.1638 4.2530 4.6688 4.3709 4.4831 4.2342 4.5665 2.6597 2.0046 3.1228 3.7324 2.4574 2.9520 1.6806 1.7175 1.6419 2.7859 2.4855 6.3028 2.2603 7.0687 2.2055 2.0665 1.4829 2.3660 8.3253 2.8678 1.6833 3.1515 1.9242 2.3409 1.9320 4.1655 2.1525 1.2574 1.2588 1.2673 2.2857 1.9033 1.8756 1.5488 2.0470 1.4095 1.6586 1.2803 1.8840 1.2567 1.5576 1.8698 1.2578 1.2572 1.4002 4.1190 1.9361 1.5082 1.5903 1.3725 1.4372 1.3637 1.4350 5.9555 1.2769 1.3914 2.4229 1.1121 1.1736 1.2517 1.0886 1.4663 1.0826 1.4441 1.0866 1.0565 1.0503 1.0554 1.0735 1.0537 1.0657 1.0723 1.7129 1.1155 1.0601 8.6905 7.1923 8.4462 1.0714 1.0702 1.0704 1.0333 1.0330 1.0756 1.0326 1.0368 1.0646 1.0597 1.0691 1.0866 1.0877 1.0954 1.0943 1.1019 1.1036 1.1040 1.1037 1.0924 1.0991 1.0984 1.0993 1.1001 1.0990 1.0900 1.0913 0.0001 0.0005 0.0019 0.0061 0.0058 0.0112 0.0110 0.0161 0.0218 0.0327 0.0491 0.0510 0.0457 0.0218 0.0361 0.0579 0.0559 0.0658 0.0559 0.0412 0.0743 0.1037 0.1099 0.1110 0.2053 0.1566 0.3253 0.1801 0.1824 0.2359 0.4870 0.4570 0.3974 0.6102 0.6931 0.7235 0.8257 0.8541 0.9680 0.6181 0.4763 0.7950 1.1784 0.8031 1.0170 0.6143 0.6402 0.6227 1.0947 1.0327 2.8296 1.0314 3.3730 1.1830 1.1355 0.8281 1.3327 4.8068 1.6949 1.0264 1.9875 1.2179 1.5878 1.3217 2.9248 1.5420 0.9126 0.9175 0.9252 1.6700 1.4571 1.4672 1.2131 1.6092 1.1159 1.3268 1.0353 1.5682 1.0547 1.3578 1.6804 1.1644 1.2193 1.3789 4.1244 1.9480 1.5308 1.6593 1.4458 1.5442 1.4746 1.5874 6.7297 1.4496 1.5972 2.8345 1.3420 1.4167 1.5411 1.3429 1.8116 1.3499 1.8211 1.3733 1.3393 1.3320 1.3419 1.3672 1.3468 1.3656 1.3745 2.2340 1.4553 1.3861 12.9019 10.8643 12.9548 5.0389 5.0731 5.1714 5.3239 5.3331 5.5617 5.3472 5.3966 5.5482 5.5351 5.6271 5.8414 5.8834 5.9521 5.9486 6.0069 6.0336 6.0424 6.0694 6.0084 6.0757 6.1026 6.3285 6.3348 6.3325 6.5216 6.5369 0.5865 0.3072 1.0807 1.4217 4.6650 5.8044 6.0279 2.5440 0.5457 0.1564 1.0372 0.7647 1.6903 0.2860 1.7138 1.9628 5.4527 4.4954 0.3363 0.1483 2.4816 0.9939 1.5449 2.1686 4.8504 3.6894 1.9874 3.8400 1.8081 1.5074 14.0642 1.1364 1.0737 1.6517 7.5936 9.8222 2.0312 1.9431 20.5061 13.3778 8.5795 1.8954 5.1067 10.1079 1.6747 3.9293 3.3303 3.4637 21.5859 57.4337 0.9327 4.7087 13.2038 3.3549 41.7600 0.7228 54.6235 10.6042 0.4602 3.1737 22.7302 15.3755 10.7090 15.0680 218.3908 65.3638 0.1739 0.0830 0.5822 70.1942 142.3824 9.1566 46.7662 4.8857 21.9579 37.3937 33.1290 18.3277 1.4063 77.9482 54.2661 2.7102 18.5777 12.6362 95.9557 41.7303 2.5248 45.4018 8.6884 20.6888 1.2673 27.4099 35.3399 31.0655 5.9675 73.6260 14.9935 20.0432 11.0956 8.9829 55.3782 5.1358 22.7297 1.7733 2.1628 10.1924 27.1606 6.9149 60.8199 2.9198 23.5923 6.9503 21.0202 3.7089 137.8998 423.7780 186.3051 44.4710 106.3995 126.9382 40.7786 96.8559 7.6024 58.1115 40.5562 19.5487 48.2794 89.2731 55.6223 37.0635 0.8842 6.6414 90.2890 34.7919 56.5298 42.4225 17.4318 44.7185 56.9276 28.7003 19.9973 13.8334 4.9549 1.5098 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 -0.06 0.05 -0.05 -0.02 -0.05 -0.02 -0.03 0.00 0.05 0.05 0.02 -0.03 0.00 0.02 0.02 0.04 -0.01 -0.09 -0.09 0.08 0.04 0.16 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