Gaussian 09 GINC-KIMIK2076 CBGUSER 000213389 EM64L-G09RevD.01 17-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 286.2194999999998 0 1 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21425.inp" -scrdir="/scratch/" chk=000213389.chk nprocshared=4 mem=3GB #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 000213389 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 9 11 12 17 4 5 8 6 24 25 7 26 27 7 28 29 30 31 9 32 33 10 34 35 36 37 12 13 14 15 38 16 39 16 40 41 18 19 20 21 22 42 23 43 44 45 46 23 47 48 1.4733 1.3683 1.3983 1.396 1.5018 1.5023 1.4964 1.5447 1.1045 1.1114 1.545 1.1111 1.104 1.5398 1.1024 1.1018 1.1018 1.1023 1.5419 1.109 1.1152 1.5205 1.112 1.1007 1.0991 1.0937 1.4213 1.3986 1.3934 1.3998 1.092 1.4009 1.0893 1.3962 1.0898 1.0875 1.417 1.3962 1.397 1.4907 1.3995 1.0868 1.4022 1.0891 1.1032 1.0995 1.0964 1.3952 1.0885 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 3 3 3 9 9 32 1 1 1 8 8 10 9 9 9 35 35 36 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 2 2 18 17 17 20 17 17 22 18 18 23 18 18 18 44 44 45 19 19 23 20 20 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23 11 17 5 8 8 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 8 10 34 10 34 34 35 36 37 36 37 37 12 13 13 11 14 14 15 38 38 16 39 39 16 40 40 15 41 41 18 19 19 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 22 48 48 119.2583 118.0362 105.0127 112.1401 112.1887 108.2248 112.2085 106.3807 112.3066 110.7192 106.8506 108.239 106.4631 112.1212 110.6623 112.218 106.995 105.8337 111.0959 111.0995 111.0012 111.5091 106.3886 105.8598 111.0716 111.1446 111.4721 110.991 106.3886 108.3779 113.5596 109.6423 111.3629 108.2668 105.4872 107.5623 101.361 108.8065 113.869 112.3983 112.0503 110.7105 111.5358 111.7666 105.7373 108.3897 108.4638 114.4447 126.1591 119.3918 122.2722 116.5361 120.8778 119.3259 120.6539 120.0132 119.1511 119.5004 121.3478 121.0612 119.1102 119.8284 120.1903 119.5642 120.2453 113.5904 123.93 122.4097 117.4443 120.7492 121.804 118.54 120.7178 120.7421 120.9514 119.5009 119.5477 111.2314 110.901 112.3115 106.7719 107.5009 107.8769 120.3587 119.4784 120.1624 120.2954 119.5882 120.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 17 17 12 12 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 1 1 13 13 1 1 12 12 2 2 11 11 11 11 38 38 12 12 39 39 13 13 40 40 2 2 19 19 2 2 18 18 17 17 21 21 17 17 17 20 20 20 17 17 42 42 18 18 43 43 19 19 47 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 11 11 12 12 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 10 34 12 13 11 14 18 19 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 1 10 34 1 10 34 1 10 34 35 36 37 35 36 37 35 36 37 2 14 2 14 15 38 15 38 16 39 16 39 16 40 16 40 15 41 15 41 14 41 14 41 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 23 47 23 47 22 48 22 48 20 48 20 48 86.4441 -153.7868 -35.5611 166.0335 -14.7391 -64.2243 122.1622 163.1801 -19.7995 -25.7259 -150.2016 93.2879 96.3639 -28.1118 -144.6223 25.5002 -93.4985 149.8139 -96.5579 144.4433 27.7557 158.1565 -77.5367 40.1694 -83.9411 40.3657 158.0719 16.163 -104.4138 137.3564 140.5802 20.0034 -98.2264 -100.0678 139.3554 21.1256 -15.5846 -136.7336 105.0231 100.7221 -20.4269 -138.6702 -139.8404 99.0105 -19.2327 -0.3407 120.549 -121.0482 120.2977 -118.8126 -0.4098 -121.2689 -0.3792 118.0236 -125.7106 122.8209 -5.964 108.6834 -2.7852 -131.57 -6.8506 -118.3192 112.896 59.1062 -58.3407 -179.9543 174.2864 56.8395 -64.7741 -56.7523 -174.1993 64.1871 5.6595 179.0011 -173.6245 -0.2829 -178.8165 0.2236 0.3762 179.4163 173.6029 -6.0963 -0.1059 -179.8051 -0.0874 179.7571 -179.1338 0.7107 0.3984 -179.7556 -179.9082 -0.0621 -0.3062 179.8488 179.8504 0.0054 176.8595 -2.57 -0.2121 -179.6416 -176.7251 3.3518 0.0402 -179.8829 0.2539 -179.8532 179.677 -0.4301 -23.9414 94.7272 -144.4825 156.6543 -84.677 36.1133 0.0943 179.829 -179.9826 -0.248 -0.1293 179.9938 179.9779 0.1009 -0.0516 179.8247 -179.7844 0.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 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= 17766 NPrTT= 89811 LenC2= 15433 LenP2D= 47855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.74D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00242 0.00309 0.00473 0.00491 0.00618 0.00762 0.01518 0.01551 0.01871 0.01958 0.01970 0.01986 0.02010 0.02041 0.02088 0.02100 0.02101 0.02109 0.02111 0.02113 0.02118 0.02121 0.02129 0.02135 0.02138 0.02214 0.02273 0.02410 0.03899 0.04202 0.04299 0.04338 0.04858 0.04993 0.05153 0.05305 0.05428 0.05671 0.05716 0.05754 0.06020 0.06064 0.06528 0.06895 0.06957 0.07199 0.07408 0.08303 0.08496 0.08658 0.08957 0.09059 0.09556 0.11565 0.13092 0.13766 0.15648 0.15953 0.15977 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16035 0.16057 0.16118 0.16168 0.17299 0.18540 0.20084 0.20726 0.21994 0.22002 0.22401 0.22526 0.23559 0.24414 0.24492 0.24907 0.25013 0.25328 0.25462 0.26353 0.26608 0.27979 0.28392 0.29885 0.30494 0.30712 0.31274 0.31998 0.32208 0.32418 0.32464 0.32644 0.32766 0.33180 0.33213 0.33299 0.33422 0.33430 0.33464 0.33490 0.33546 0.33623 0.33769 0.33885 0.34042 0.34226 0.34424 0.34747 0.34836 0.34907 0.34926 0.34993 0.35099 0.35163 0.35224 0.40648 0.41134 0.41278 0.41776 0.42772 0.44456 0.44607 0.45750 0.45771 0.45887 0.45955 0.45979 0.46283 0.46942 0.48168 0.53468 RFO step: Lambda=-3.76171316D-08. 1 2 3 0.00167682 0.00000143 0.00000000 0.00000038 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.81713 2.64289 2.67966 2.68441 2.82377 2.82838 2.81919 2.96240 2.08432 2.09163 2.96598 2.09046 2.08447 2.95878 2.08730 2.08602 2.08614 2.08725 2.94541 2.10793 2.08657 2.89231 2.09628 2.08395 2.08712 2.08913 2.69552 2.67801 2.65658 2.67419 2.07486 2.67430 2.06844 2.66851 2.07059 2.06888 2.68606 2.66656 2.67328 2.86179 2.67000 2.06887 2.67499 2.07285 2.08844 2.08986 2.08539 2.66957 2.07090 2.06995 2.07180 2.09028 1.79266 1.98018 1.97770 1.86017 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2.66957 2.07090 2.06996 2.07193 2.09015 1.79267 1.98016 1.97758 1.86020 1.93234 1.88725 1.98399 1.91422 1.88391 1.86230 1.88833 1.93750 1.91818 1.97730 1.87876 1.81718 1.93362 1.94570 1.93392 1.95867 1.87575 1.82047 1.93920 1.94001 1.95711 1.93563 1.87273 1.94668 1.96975 1.88187 1.90456 1.89143 1.86615 1.94123 1.81678 1.88605 1.98775 1.89177 1.93759 1.93221 1.92539 1.92574 1.88811 1.89991 1.89148 2.01790 2.18380 2.08147 2.10696 2.06779 2.10452 2.08899 2.09620 2.09737 2.09650 2.06401 2.12267 2.10962 2.07764 2.09588 2.08509 2.09322 2.10487 2.00849 2.14413 2.12974 2.04726 2.10003 2.13589 2.08212 2.09530 2.10576 2.12475 2.06850 2.08993 1.93472 1.94116 1.93787 1.85479 1.89957 1.89314 2.09610 2.08604 2.10103 2.08639 2.09606 2.10073 1.29243 -2.84305 -0.78205 3.01351 -0.13216 -1.20413 2.03197 2.89799 -0.28638 -0.67780 -2.84361 1.37909 1.46344 -0.70237 -2.76286 0.66010 -1.40311 2.82222 -1.48288 2.73709 0.67924 2.92100 -1.21073 0.84636 -1.32674 0.82472 2.88181 0.43315 -1.64657 2.54854 2.56671 0.48699 -1.60109 -1.60588 2.59759 0.50951 -0.38881 -2.50088 1.69808 1.65472 -0.45735 -2.54157 -2.52614 1.64497 -0.43925 -0.02553 2.07457 -2.11538 2.05398 -2.12911 -0.03588 -2.13226 -0.03216 2.06108 -2.15071 2.08625 -0.07966 1.94437 -0.10186 -2.26777 -0.08178 -2.12801 1.98927 1.03174 -1.05764 3.13611 -3.13445 1.05935 -1.03009 -0.99345 -3.08283 1.11092 0.07195 3.11704 -3.06582 -0.02073 -3.12593 -0.02234 0.01145 3.11503 3.06235 -0.08105 0.01513 -3.12828 0.00330 3.13495 -3.10026 0.03139 -0.00020 3.14096 -3.13993 0.00124 -0.00904 3.13299 -3.14059 0.00144 3.10146 -0.04429 0.00226 3.13969 -3.09904 0.03843 -0.00315 3.13432 -0.00015 3.13960 -3.13749 0.00226 -0.95999 1.09957 -3.07369 2.17723 -2.04640 0.06352 0.00189 3.13893 -3.13555 0.00148 -0.00101 -3.14056 -3.14075 0.00289 0.00013 3.13968 -3.13687 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.009539 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.778977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 9 11 12 17 4 5 8 6 24 25 7 26 27 7 28 29 30 31 9 32 33 10 34 35 36 37 12 13 14 15 38 16 39 16 40 41 18 19 20 21 22 42 23 43 44 45 46 23 47 48 1.4908 1.3986 1.418 1.4205 1.4943 1.4967 1.4919 1.5676 1.103 1.1068 1.5695 1.1062 1.1031 1.5657 1.1046 1.1039 1.1039 1.1045 1.5586 1.1155 1.1042 1.5305 1.1093 1.1028 1.1045 1.1055 1.4264 1.4171 1.4058 1.4151 1.098 1.4152 1.0946 1.4121 1.0957 1.0948 1.4214 1.4111 1.4146 1.5144 1.4129 1.0948 1.4155 1.0969 1.1052 1.1059 1.1035 1.4127 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 3 3 3 9 9 32 1 1 1 8 8 10 9 9 9 35 35 36 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 2 2 18 17 17 20 17 17 22 18 18 23 18 18 18 44 44 45 19 19 23 20 20 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23 11 17 5 8 8 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 8 10 34 10 34 34 35 36 37 36 37 37 12 13 13 11 14 14 15 38 38 16 39 39 16 40 40 15 41 41 18 19 19 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 22 48 48 118.7055 119.7642 102.7118 113.4558 113.3136 106.5799 110.7124 108.1364 113.6719 109.6804 107.938 106.6952 108.1992 111.0124 109.9076 113.2896 107.6426 104.1159 110.7943 111.4804 110.8061 112.2155 107.4745 104.3025 111.1175 111.1496 112.1328 110.9012 107.3007 111.5362 112.8599 107.821 109.1233 108.3706 106.9245 111.2243 104.0875 108.061 113.8946 108.3908 111.0187 110.7067 110.3172 110.3358 108.183 108.8567 108.3735 115.6183 125.1213 119.26 120.7197 118.4754 120.5795 119.69 120.1033 120.1705 120.1215 118.2571 121.6214 120.8728 119.0386 120.0862 119.4663 119.9326 120.6012 115.0729 122.8552 122.0252 117.2996 120.3227 122.3773 119.2966 120.052 120.651 121.7394 118.5158 119.7447 110.8511 111.2205 111.0289 106.2729 108.8404 108.4682 120.0983 119.5195 120.3816 119.5407 120.0945 120.3647 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 9 9 17 17 12 12 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 1 1 13 13 1 1 12 12 2 2 11 11 11 11 38 38 12 12 39 39 13 13 40 40 2 2 19 19 2 2 18 18 17 17 21 21 17 17 17 20 20 20 17 17 42 42 18 18 43 43 19 19 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 9 9 9 11 11 12 12 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 10 34 12 13 11 14 18 19 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 1 10 34 1 10 34 1 10 34 35 36 37 35 36 37 35 36 37 2 14 2 14 15 38 15 38 16 39 16 39 16 40 16 40 15 41 15 41 14 41 14 41 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 23 47 23 47 22 48 22 48 20 48 20 74.0044 -162.9394 -44.8535 172.7335 -7.4956 -69.0633 116.3595 166.1075 -16.3324 -38.8406 -162.9268 79.017 83.8518 -40.2344 -158.2906 37.8485 -80.3686 161.7237 -84.9396 156.8433 38.9357 167.3407 -69.3892 48.4749 -76.0323 47.2378 165.102 24.7982 -94.3642 145.9913 147.0366 27.8742 -91.7703 -92.0367 148.8009 29.1564 -22.3147 -143.3296 97.2487 94.7763 -26.2386 -145.6603 -144.7714 94.2138 -25.2079 -1.4294 118.9068 -121.1606 117.7249 -121.9388 -2.0063 -122.131 -1.7948 118.1378 -123.2358 119.5289 -4.5759 111.3934 -5.8419 -129.9466 -4.6981 -121.9334 113.9619 59.1168 -60.5986 179.6863 -179.5905 60.6942 -59.0209 -56.9139 -176.6292 63.6557 4.1426 178.6055 -175.6426 -1.1797 -179.1151 -1.3006 0.648 178.4626 175.4504 -4.6513 0.8654 -179.2363 0.1905 179.6189 -177.6225 1.8059 -0.0171 179.9629 -179.9119 0.0681 -0.5126 179.5076 -179.935 0.0852 177.7111 -2.5255 0.1287 179.8921 -177.5704 2.191 -0.1773 179.5841 -0.0103 179.8847 -179.7685 0.1266 -54.953 63.0524 -176.0609 124.7981 -117.1965 3.6902 0.105 179.8464 -179.6548 0.0865 -0.0568 -179.9414 -179.9506 0.1648 0.0088 179.893 -179.7303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737475 0.000000 3.515850 6.098473 0.000000 4.573847 6.910891 1.501791 0.000000 4.537323 7.247759 1.502296 2.383505 0.000000 5.690173 8.146438 2.468287 1.544684 2.461364 0.000000 5.673979 8.336235 2.469175 2.460685 1.545005 1.539801 0.000000 2.432880 5.028243 1.496426 2.487684 2.488814 3.319844 3.323417 0.000000 1.473309 4.194620 2.464053 3.788102 3.185653 4.705604 4.410359 1.541869 0.000000 2.316256 4.625709 3.605788 4.940927 3.843939 5.532405 4.941232 2.566414 1.520473 0.000000 1.368262 2.469344 3.883120 4.751835 5.102992 6.101803 6.284143 3.188439 2.452200 3.577869 0.000000 2.345577 1.398303 5.281848 6.053579 6.514876 7.417391 7.667762 4.482426 3.703755 4.544647 1.421299 0.000000 2.467102 3.727429 3.475093 4.173219 4.754586 5.650896 5.940806 3.343470 2.934076 4.335808 1.398635 2.434643 0.000000 3.642114 2.374436 6.127714 6.736325 7.428299 8.200400 8.579234 5.554608 4.886469 5.856948 2.448391 1.393448 2.822948 0.000000 3.710299 4.174745 4.659956 5.112767 5.946634 6.647024 7.081062 4.680196 4.326652 5.692532 2.415206 2.781817 1.399758 2.424701 0.000000 4.167744 3.660160 5.860816 6.323769 7.177661 7.853265 8.314501 5.628646 5.131173 6.336447 2.805267 2.409551 2.434246 1.400886 1.396238 0.000000 2.917564 1.395998 6.427210 7.457288 7.356407 8.576834 8.523431 5.291533 4.173904 4.173309 3.096706 2.395639 4.425125 3.445887 5.057283 4.672601 0.000000 3.820618 2.353730 7.264307 8.254648 8.116710 9.232154 9.156519 5.964831 4.973120 4.640230 4.282365 3.625480 5.665569 4.653933 6.360907 5.948057 1.417017 0.000000 3.139856 2.464574 6.408691 7.611678 7.170112 8.731170 8.488796 5.464451 4.090205 4.011833 3.277113 2.863267 4.408609 3.788968 5.046699 4.799090 1.396212 2.465387 0.000000 4.677479 3.633610 7.990073 9.109892 8.641313 9.979691 9.710562 6.703034 5.578453 4.902268 5.300564 4.786359 6.655893 5.817450 7.422040 7.072035 2.405039 1.396988 2.809863 0.000000 4.418925 2.738481 7.698986 8.475109 8.664608 9.412834 9.527707 6.319342 5.643868 5.427478 4.834493 4.096599 6.197564 5.017043 6.828523 6.336896 2.527910 1.490745 3.823808 2.523682 0.000000 4.153656 3.712863 7.235421 8.542634 7.774436 9.526359 9.094144 6.271089 4.823909 4.324111 4.545988 4.254441 5.647145 5.169743 6.355786 6.159095 2.403155 2.824529 1.399503 2.426219 4.315113 0.000000 4.819690 4.163245 7.979356 9.243024 8.485460 10.117806 9.682915 6.842649 5.515665 4.758588 5.412285 5.041121 6.651799 6.034121 7.423779 7.165331 2.771803 2.435731 2.424620 1.402229 3.811877 1.395170 0.000000 4.408400 6.465494 2.174695 1.104522 3.324927 2.213863 3.355770 2.575467 3.947657 5.141393 4.508338 5.670698 4.041661 6.312614 4.898783 5.970180 7.162718 7.899076 7.508353 8.869997 7.946364 8.531406 9.158489 0.000000 5.130179 7.349549 2.105252 1.111422 2.877365 2.199108 3.061667 3.336016 4.406172 5.681562 5.049237 6.329091 4.180185 6.817196 4.887479 6.183805 7.964282 8.890760 8.026392 9.778070 9.168897 9.013938 9.836380 1.779587 0.000000 5.088435 7.740243 2.106577 2.880193 1.111144 3.067158 2.198456 3.336653 3.767136 4.506285 5.456841 6.872753 4.889675 7.656424 5.943603 7.248151 7.845196 8.729863 7.502958 9.233124 9.384413 8.103210 8.947019 3.921860 2.958845 0.000000 4.341384 7.074202 2.173666 3.322224 1.104005 3.351464 2.212650 2.573692 2.881909 3.121215 5.129697 6.495342 5.032666 7.537917 6.322785 7.457459 6.979112 7.646060 6.714519 8.016128 8.290007 7.148317 7.786335 4.122823 3.918428 1.780611 0.000000 5.869650 8.205552 3.104309 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8.608771 9.182281 8.959859 10.038405 9.158365 9.842042 10.353258 2.452565 3.071502 3.958165 3.953810 0.000000 6.718528 9.121729 3.361060 2.223362 3.260593 1.103873 2.230909 4.244436 5.653897 6.367404 7.010382 8.309386 6.392973 8.960612 7.234492 8.485055 9.737619 10.479866 9.916599 11.328902 10.587867 10.820638 11.496833 2.823198 2.401812 3.509847 4.251348 1.780681 0.000000 6.590932 9.290177 3.351242 3.232377 2.220495 2.229924 1.103940 4.255111 5.204860 5.531776 7.148820 8.559119 6.663743 9.399256 7.726464 9.035936 9.570352 10.284105 9.489425 10.868093 10.658116 10.133840 10.807081 4.235942 3.439251 2.390576 2.831359 2.977361 2.399210 0.000000 5.582028 8.254155 3.039677 3.238024 2.221344 2.214810 1.104526 3.288088 4.229691 4.267487 6.400718 7.748434 6.256821 8.767622 7.494562 8.662612 8.468631 9.003481 8.543178 9.565503 9.273991 9.144006 9.639787 4.000255 3.948591 3.067594 2.445222 2.352387 2.958776 1.778731 0.000000 3.190671 5.701229 2.182392 2.879906 2.713906 2.997964 2.912953 1.115468 2.193807 2.570358 4.092942 5.315350 4.309887 6.422888 5.629292 6.562324 6.045474 6.575616 6.359134 7.332454 6.740054 7.147577 7.603084 3.047708 3.915346 3.779001 2.750230 2.764078 4.098164 4.004610 2.657440 0.000000 2.472053 4.625927 2.110228 2.636665 3.413727 3.542276 3.976498 1.104163 2.175623 3.315296 2.833660 3.996351 2.914819 4.914715 4.093467 4.960823 5.323382 6.074384 5.749296 7.084242 6.174429 6.817677 7.423875 2.296509 3.532514 4.213098 3.696893 3.437563 4.525492 5.041621 4.119958 1.783408 0.000000 2.116200 4.687463 2.480893 3.945082 2.937093 4.803559 4.302004 2.179659 1.109302 2.188846 2.657980 3.985371 2.724363 4.995818 4.064583 5.034210 4.742834 5.721419 4.434161 6.307876 6.492080 5.194906 6.090624 4.316426 4.426764 3.418117 2.506007 5.162041 5.775859 5.119550 4.482638 2.968964 2.862591 0.000000 2.614795 4.626728 4.491855 5.878767 4.620547 6.311619 5.583183 3.542103 2.179970 1.102777 3.842891 4.681339 4.677070 5.999015 5.996255 6.566528 4.061879 4.495801 3.824680 4.657006 5.368135 4.034371 4.452804 6.157814 6.604046 5.346698 3.780783 6.341591 7.382861 6.416341 5.249912 3.658358 4.188630 2.518895 0.000000 2.622446 4.713472 4.155424 5.264839 4.465087 5.484404 5.007865 2.852634 2.176295 1.104454 4.011632 4.876153 4.894986 6.247583 6.266471 6.848234 4.505369 4.698919 4.801688 5.144370 5.069100 5.245906 5.408795 5.376216 6.197693 5.436305 3.863328 5.231380 6.584215 5.976214 4.489966 2.540658 3.349566 3.103417 1.787757 0.000000 3.369030 5.891171 3.585958 4.856217 3.325649 4.929786 4.006444 2.840263 2.177332 1.105519 4.587580 5.728455 5.070563 6.998125 6.476119 7.324810 5.617711 6.049735 5.501928 6.326003 6.671507 5.819621 6.226596 5.329111 5.634556 4.191339 2.442078 4.971136 5.969266 4.793939 3.542531 2.593732 3.785797 2.557793 1.796203 1.792130 0.000000 2.779328 4.650575 2.387544 3.264951 3.565372 4.676707 4.825286 2.632055 2.622289 4.135529 2.185100 3.452022 1.097969 3.932032 2.184001 3.451587 5.279919 6.474617 5.175266 7.392346 7.021106 6.309145 7.335163 3.295900 3.430125 3.742068 3.824635 5.133429 5.450802 5.625854 5.365824 3.746263 2.576918 2.245147 4.569737 4.741403 4.595613 0.000000 4.542443 2.616884 7.119206 7.798600 8.384598 9.165571 9.516475 6.493959 5.885642 6.864263 3.438910 2.152055 3.928661 1.094574 3.445928 2.196618 3.626189 4.695370 4.046151 5.842840 4.992037 5.351573 6.130831 7.272983 8.102556 8.724133 8.367625 9.219917 9.987454 10.463313 9.772995 7.354502 5.862217 5.991518 6.741252 6.987265 7.871626 5.026171 0.000000 4.660428 5.326251 4.632433 4.988657 5.795613 6.549487 6.980163 5.006115 5.002561 6.492685 3.436367 3.911021 2.169890 3.437414 1.095709 2.178520 6.211877 7.547301 6.083946 8.577177 8.044101 7.347295 8.505505 4.749888 4.747917 5.678667 6.189084 7.049209 7.073281 7.655316 7.671272 6.102668 4.615271 4.583424 6.756471 7.037099 7.050009 2.498984 4.359703 0.000000 5.330875 4.602615 6.640782 7.072454 7.912508 8.605703 9.086813 6.547896 6.259583 7.585954 3.936502 3.434921 3.452317 2.178879 2.183272 1.094805 5.615809 6.884476 5.671881 7.987081 7.268893 6.990696 8.047619 6.601449 7.035345 7.968928 8.142784 8.894708 9.224565 9.886065 9.616393 7.582702 5.940441 6.059257 7.640032 7.941756 8.398746 4.356863 2.535409 2.518725 0.000000 3.205787 2.741340 6.198908 7.447350 6.940704 8.563356 8.284680 5.527302 4.187659 4.639234 2.929805 2.602868 3.786347 3.290358 4.274314 4.077442 2.176471 3.463386 1.094801 3.913885 4.723191 2.184506 3.444217 7.400007 7.842355 7.282732 6.470524 8.749811 9.535904 9.136104 8.372840 6.287128 5.534258 4.018425 4.027035 5.101728 5.551640 4.495753 3.694096 5.198740 4.905033 0.000000 5.713188 4.559771 9.142348 10.300609 9.736590 10.915365 10.583115 7.851135 6.666169 6.040778 6.368371 5.823387 7.751020 6.831553 8.527061 8.136646 3.415909 2.164719 3.916067 1.096906 2.767256 3.437198 2.178918 10.111935 11.100238 10.496619 9.057424 10.631153 12.012366 11.546189 10.147987 7.951954 7.819084 7.204782 5.359408 5.663672 6.935146 8.353253 6.734121 9.595939 8.966219 5.010784 0.000000 3.944327 2.715573 7.140827 7.932167 8.114473 8.611102 8.745060 5.743606 5.129429 5.053072 4.460444 3.937697 5.818155 4.986816 6.570277 6.229225 2.830079 2.169375 4.178019 3.317543 1.105154 4.866044 4.526649 7.451635 8.798846 8.973880 7.792257 8.167980 9.643695 9.826251 8.412198 5.851646 5.297145 5.980380 5.007711 4.394804 6.082777 6.450108 5.036356 7.629138 7.096631 4.915755 3.576079 0.000000 5.015359 2.792630 8.406438 9.206990 9.462424 10.057839 10.234942 7.115807 6.386164 6.458949 5.141395 4.156655 6.456828 4.824943 6.898386 6.206687 2.889777 2.174584 4.223191 3.279746 1.105905 4.876960 4.503519 8.671714 9.969633 10.223605 9.150675 9.687175 11.066907 11.309679 9.995985 7.392548 6.594716 7.069682 6.237296 5.961162 7.537350 7.288244 4.490986 7.979702 6.888785 4.976886 3.506778 1.768994 0.000000 5.387536 3.880105 8.732662 9.622069 9.584678 10.243059 10.241142 7.327397 6.525134 6.175290 5.936450 5.266567 7.338321 6.216524 8.041995 7.565532 3.463303 2.170384 4.646262 2.673949 1.103538 4.888563 4.086619 9.201313 10.491912 10.441618 9.128721 9.791258 11.299202 11.297078 9.821295 7.373880 6.998147 7.303267 5.885628 5.521032 7.162760 8.004687 6.054424 9.128170 8.365861 5.604593 2.413743 1.796343 1.792769 0.000000 4.949765 4.653349 7.842986 9.245815 8.217113 10.126687 9.526378 7.116474 5.582300 5.369501 5.190639 4.984172 6.085258 5.739626 6.706530 6.564730 3.429004 3.952203 2.173255 3.440973 5.466335 1.095871 2.182319 9.366381 9.697193 8.572015 7.466306 10.295783 11.143613 10.288316 9.430583 7.644008 7.380058 5.394382 4.372023 5.827339 6.097011 6.578752 5.952509 7.555836 7.326276 2.511025 4.348176 5.940309 5.950893 5.966837 0.000000 5.981291 5.325034 9.179246 10.535314 9.539761 11.208578 10.611343 8.143325 6.687407 6.032196 6.561379 6.206225 7.750272 7.141287 8.508198 8.249898 3.907184 3.458967 3.442872 2.181415 4.747079 2.181723 1.095370 10.566644 11.185412 10.112040 8.716707 11.152687 12.290726 11.443696 10.271719 8.389724 8.357296 6.863973 5.042748 6.085102 6.774256 8.260785 7.169567 9.478529 9.057416 4.353671 2.509013 5.439737 5.400291 4.770364 2.520633 0.000000 0.4076035 0.1435039 0.1208472 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= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 17766 NPrTT= 89811 LenC2= 15344 LenP2D= 47375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.15D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.553535748860 -980.671205986387 -0.117670237527 -980.895980145075 -0.224774158688 -980.387768076255 0.508212068820 -980.909725330617 -0.521957254362 -980.967179600449 -0.057454269832 -980.967645061063 -0.000465460614 -980.967665041724 -0.000019980661 -980.967668926400 -0.000003884677 -980.967719511938 -0.000050585537 -980.967726290610 -0.000006778672 -980.967725206878 0.000001083732 -980.967726489583 -0.000001282705 -980.967726496099 -0.000000006516 -980.967726496724 -0.000000000625 -980.967726496846 -0.000000000122 -980.967726496872 -0.000000000025 -980.967726497 17 9.768261846070e+02 -6.142270750271e+03 2.255253933211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53755667e+00 2.53925991e-01 -1.75772148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005331878 0.001973078 -0.009016367 -0.002141381 0.002931965 0.003457440 0.004279675 0.020228344 -0.003961407 -0.000793694 -0.012567649 0.010906535 0.000579266 -0.015883992 0.007371482 -0.004123945 0.009996671 0.005049907 -0.007461501 0.001633889 -0.008236133 -0.003951502 -0.006031198 0.010384393 0.009644827 0.008577647 -0.010347450 0.001660141 -0.005204204 -0.008471340 0.012915388 0.001120139 0.001932519 0.001878879 0.000381578 0.010439268 -0.010457427 -0.002132103 -0.000402733 0.001993896 -0.000187963 0.002561341 -0.006322176 -0.004245849 0.007980353 0.005398944 -0.004659356 0.010234572 0.008462666 0.010716628 -0.008128394 -0.002976033 -0.003978177 0.001300824 -0.002282957 -0.003530742 0.003218351 0.001181168 -0.000075083 -0.006017723 -0.000803053 0.011767104 0.008950747 -0.003933798 -0.009499089 -0.000177976 0.003338733 -0.001077267 -0.011580269 0.002039703 -0.002789721 -0.001832043 -0.001996710 0.003533317 -0.000491659 -0.001838698 0.002302346 -0.002481309 0.003231298 -0.000112347 0.001273029 0.001054701 0.001243490 -0.000995238 -0.001000027 0.000122324 0.001581558 -0.001309262 -0.001330285 -0.000393940 0.000712293 0.001239871 -0.001283294 -0.002051503 -0.000123562 -0.004319469 -0.004517256 -0.006085782 -0.002507382 -0.002944773 0.005437647 0.000198795 0.000194787 -0.003137675 0.000277454 -0.000581524 0.004726221 0.001980789 -0.007412190 -0.000562555 -0.003265337 -0.003213847 0.001489769 -0.001619108 0.003136539 0.000934794 -0.000882410 -0.002516492 -0.001260028 0.002915263 0.001666194 -0.001952346 0.004635200 -0.001785303 -0.002900338 0.003963900 0.002119734 0.003767524 -0.003056658 0.000667008 -0.000794470 -0.000186695 0.005007908 0.001114389 0.001511040 0.000758273 0.001957458 -0.005616356 -0.001526675 -0.004712347 -0.001297547 0.000687828 -0.002362067 -0.005556519 0.020228344 0.005289254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.981796414045 -980.981805363508 -0.000008949463 -980.981805362762 0.000000000746 -980.981805385864 -0.000000023101 -980.981805389985 -0.000000004121 -980.981805390601 -0.000000000616 -980.981805390604 -0.000000000003 -980.981805390657 -0.000000000053 -980.981805391 8 9.759344280439e+02 -6.094838941010e+03 2.232031828871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787096 -18.783687 -13.997412 -9.959946 -9.958836 -9.955309 -9.951135 -9.924591 -9.922852 -9.921244 -9.902465 -9.902106 -9.901389 -9.899716 -9.898693 -9.898607 -9.895764 -9.895274 -9.892678 -9.892653 -9.890049 -9.888711 -9.877235 -0.973633 -0.954583 -0.852737 -0.774964 -0.760595 -0.724256 -0.692567 -0.690534 -0.677114 -0.660437 -0.656041 -0.646596 -0.621750 -0.605658 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0.302987 0.308446 0.316018 0.322296 0.338742 0.340750 0.346526 0.357013 0.360164 0.364983 0.366776 0.371074 0.374602 0.377996 0.383225 0.384525 0.389821 0.394011 0.395309 0.399840 0.405404 0.406825 0.414189 0.419692 0.422150 0.426140 0.426665 0.432770 0.435187 0.441825 0.447473 0.451880 0.462041 0.465500 0.474173 0.483022 0.491489 0.503406 0.513548 0.523835 0.530573 0.538296 0.550930 0.554164 0.562959 0.589535 0.606993 0.613782 0.620554 0.638370 0.651410 0.652694 0.663828 0.674396 0.681603 0.693837 0.712186 0.720155 0.740588 0.759243 0.777154 0.792167 0.838788 0.858008 0.873830 0.890333 0.898447 0.914863 0.915788 0.926100 0.933447 0.940592 0.951573 0.956978 0.967018 0.980107 0.990953 0.996602 1.002399 1.016851 1.024921 1.036634 1.052563 1.055798 1.070241 1.080372 1.088795 1.110765 1.113214 1.119191 1.146827 1.150527 1.155083 1.160342 1.170701 1.183910 1.193657 1.213644 1.224882 1.228576 1.235335 1.254036 1.264270 1.306129 1.317813 1.352201 1.374438 1.397684 1.412890 1.481917 1.491724 1.522617 1.554910 1.837739 1.850742 22.291193 22.323403 22.469478 22.515050 22.541893 22.547994 22.588841 22.592589 22.595163 22.606348 22.646141 22.646457 22.653942 22.661322 22.671173 22.671509 22.681159 22.710885 22.785483 22.797896 31.529907 41.589040 41.603000 29.115545 29.115662 22.049534 15.955404 15.959529 15.955323 15.956075 15.957292 15.957858 15.958032 15.955067 15.954545 15.955843 15.958551 15.956129 15.958397 15.953991 15.956184 15.953544 15.956117 15.956192 15.955560 15.956098 2.469807 2.587903 1.666110 1.552760 1.556157 1.495009 1.562140 1.548647 1.660709 1.685690 1.461391 1.743092 1.449138 1.517327 1.541059 1.663199 1.463554 1.425361 1.427285 1.538467 1.458515 1.363368 1.430644 1.132705 0.999467 1.278705 1.353540 1.307716 1.277857 1.232237 1.202657 1.244029 1.249070 1.285330 1.152989 1.016800 1.297503 1.176723 1.276487 1.327701 1.429743 1.219614 1.437602 1.443911 1.348203 1.411680 1.281935 1.240107 1.302557 1.347196 1.392686 1.454225 1.390883 1.657793 1.589837 1.839417 1.329525 1.178094 1.714147 1.677452 1.795287 1.469658 1.505364 1.510001 1.586315 1.999348 1.307580 1.352930 1.603549 1.166429 1.140966 1.607587 1.458913 1.453519 1.359665 1.436815 1.512088 1.216022 1.347169 1.233739 1.358041 1.311969 1.236910 1.369089 1.265952 1.273361 1.184258 1.231679 1.172245 1.297618 1.207383 1.407220 1.309863 1.280810 1.260668 1.116451 1.819409 1.368057 1.824652 1.794200 1.503252 1.241901 1.274073 1.212486 1.279237 1.310968 1.430990 1.213058 1.228691 1.591517 1.336469 1.385878 1.387625 1.563619 1.466014 1.484391 1.374404 1.510314 1.179466 1.419738 1.389749 1.498773 1.727455 1.659797 1.506041 1.645371 1.486859 1.719327 1.650748 1.665051 2.200716 2.238071 1.989920 1.842945 2.082176 2.129578 1.854069 1.852897 2.273870 1.855050 1.765811 2.057057 1.878379 1.921598 2.145832 2.253968 1.779688 2.022912 1.716748 2.212272 1.723171 1.993538 2.224470 1.980405 1.728953 1.970063 1.900451 1.811401 1.940909 1.953578 2.049801 2.116611 1.755389 1.827872 2.143726 2.188282 2.696035 2.431352 2.988247 1.950022 2.123511 1.907215 2.124110 1.999744 2.406717 2.832924 2.285377 2.545057 2.420116 2.493721 2.369233 2.696537 2.673391 2.706742 2.896146 3.073239 2.915602 2.969745 2.927135 2.945936 2.982684 2.957362 2.913346 2.910427 2.929292 2.944437 2.831977 2.966309 2.869568 2.858331 2.881688 2.710775 2.702723 2.803147 2.746353 2.621867 2.692130 2.728273 2.721912 2.651214 2.655154 2.652342 2.715932 2.770344 2.766793 2.685738 2.827686 2.767739 2.801919 2.802921 2.738335 2.840295 2.965738 2.743291 2.963677 3.031658 3.180923 2.917120 3.196922 2.900405 3.038609 3.660054 5.514437 5.466654 57.407957 57.407995 57.410844 57.415056 57.406293 57.409084 57.409595 57.406981 57.404866 57.389863 57.393603 57.396213 57.384979 57.391658 57.385654 57.383467 57.396911 57.396793 57.382993 57.383465 80.072225 105.840416 105.839281 9.759344280439D+02 PT9767.500S 2017-11-17T04:43:02.000+01:00 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.271184 -0.299080 -0.119710 -0.405131 -0.407166 -0.461854 -0.455080 -0.415474 0.034913 -0.757897 0.243606 0.146283 -0.359190 -0.358428 -0.251691 -0.236370 0.231433 0.298293 -0.351524 -0.363400 -0.814727 -0.252247 -0.256139 0.223837 0.220675 0.226386 0.217204 0.230848 0.230730 0.230805 0.226782 0.215699 0.247557 0.242379 0.254011 0.234326 0.199977 0.302795 0.260494 0.226428 0.229664 0.260411 0.234886 0.259084 0.235670 0.218062 0.228041 0.225010 0.00000 -9.95531 -9.95114 -9.92459 -9.92285 -9.92124 -9.90247 -9.90211 -9.90139 -9.89972 -9.89869 -9.89861 -9.89576 -9.89527 -9.89268 -9.89265 -9.89005 -9.88871 -9.87723 -0.97363 -0.95458 -0.85274 -0.77496 -0.76060 -0.72426 -0.69257 -0.69053 -0.67711 -0.66044 -0.65604 -0.64660 -0.62175 -0.60566 -0.57077 -0.56357 -0.53177 -0.52511 -0.52410 -0.51400 -0.50851 -0.48310 -0.46593 -0.44805 -0.43264 -0.42719 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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 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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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13234 0.85932 0.94346 0.91770 1.06397 1.26060 1.10236 0.26008 0.44079 0.29349 1.13226 0.85942 0.93639 0.91998 1.20873 1.21289 1.02896 0.38332 0.40892 0.22060 1.15951 0.83076 0.84110 0.75281 0.94642 1.08477 0.94861 0.12081 0.30564 0.11615 1.17438 0.81416 0.73530 0.62932 0.88234 0.87312 0.86301 0.18337 0.15159 0.11846 1.17437 0.81414 0.73425 0.63559 0.82707 0.90037 0.89207 0.11788 0.14108 0.18251 1.17433 0.81427 0.72661 0.61108 0.88934 0.89773 0.85999 0.16972 0.18265 0.12638 1.17433 0.81427 0.72628 0.61136 0.90240 0.85995 0.88473 0.18740 0.11793 0.16650 1.17434 0.81414 0.73218 0.65177 0.85129 0.87058 0.90951 0.09833 0.13179 0.17157 1.17450 0.81396 0.74933 0.54832 0.69593 0.93857 0.89233 0.02268 0.12990 0.00822 1.17422 0.81426 0.72525 0.71066 0.92448 0.93399 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1.17439 0.81419 0.75213 0.52002 0.80294 0.89546 0.91314 0.20213 0.03226 0.14443 0.51612 0.24948 0.51673 0.26627 0.51688 0.25770 0.51832 0.26065 0.51612 0.25191 0.51457 0.26356 0.51452 0.26336 0.51603 0.25872 0.51447 0.27138 0.51332 0.22820 0.51445 0.25600 0.50822 0.24400 0.50809 0.26045 0.50934 0.29124 0.50486 0.18111 0.51189 0.23345 0.51612 0.25965 0.51565 0.25746 0.51284 0.23454 0.51684 0.25471 0.50660 0.25022 0.50703 0.25464 0.51179 0.27859 0.51636 0.26068 0.51632 0.26177 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.274129 -0.311466 -0.106584 -0.425038 -0.419329 -0.452096 -0.445144 -0.405501 0.026273 -0.742024 0.234034 0.154641 -0.349116 -0.341995 -0.261016 -0.236526 0.237006 0.318446 -0.342624 -0.389475 -0.790291 -0.243760 -0.251100 0.234392 0.216998 0.225425 0.221035 0.231974 0.221864 0.222116 0.225256 0.214157 0.258476 0.229559 0.247782 0.231455 0.199424 0.314033 0.254664 0.224233 0.226886 0.252621 0.228444 0.243189 0.238331 0.209620 0.222966 0.221913 0.00000 -1.63721385e+00 2.03194354e-01 -7.26492006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1614 0.5165 -0.1847 4.1974 -127.4552 -134.2271 -130.3244 -1.8207 -1.6685 -1.3515 3.2137 -3.5582 0.3445 -1.8207 -1.6685 -1.3515 -112.2093 -29.0162 -41.7754 -13.4687 14.4220 -4.5783 4.4198 -25.7545 -25.3267 -12.6324 -7918.1121 -1293.6915 -3098.4147 752.9518 843.4335 670.7733 36.0245 818.9221 -52.3984 -1569.0165 -1751.8001 -723.7320 -33.9556 264.2188 194.7894 0 -980.9818054 4.662E-9 1.449E-5 2.3893235,-2.6454324,0.2561088,-1.3536283,-1.2405165,-1.004843 C01 [X(C20H25N1O2)] -1.6372138 0.2031944 -0.0726492 @ -0.000034403 0.000011748 -0.000000583 0.000030114 -0.000022454 0.000046916 0.000004775 -0.000058291 0.000026961 -0.000020366 0.000045169 0.000027053 -0.000027958 -0.000013981 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-0.000006028 0.000008570 -0.000006269 -0.000006951 0.000005675 -0.000007445 0.000001676 -0.000008203 0.000002813 0.000004872 -0.000000423 0.000004021 0.000006442 0.000004051 0.000000404 0.000005246 -0.000000244 -0.000001701 -0.000010255 0.000002287 -0.000001341 -0.000007559 0.000001743 -0.000001998 -0.000009598 -0.000003527 -0.000001160 -0.000009579 -0.000000610 -0.000003651 -0.000000120 -0.000001894 0.000003792 0.000008132 0.000001928 -0.000000906 0.000005102 0.000000139 0.000003429 -0.000001908 0.000003535 0.000001070 0.000011340 0.000005949 0.000000760 0.000003766 -0.000008232 0.000002003 0.000005222 -0.000003406 286.2194999999998 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000213389 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22332.inp" -scrdir="/scratch/" chk=000213389-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213389 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000067 0.090793 0.024959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.8908533241 280 652 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 286.2194999999998 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757263 0.000000 3.601644 6.143545 0.000000 4.744811 7.056637 1.494275 0.000000 4.552188 7.252520 1.496717 2.336085 0.000000 5.681362 8.136743 2.455033 1.567632 2.475695 0.000000 5.590053 8.266972 2.460346 2.471064 1.569529 1.565717 0.000000 2.516760 5.092185 1.491852 2.496626 2.496631 3.180926 3.196153 0.000000 1.490759 4.244182 2.522331 3.863744 3.175769 4.597822 4.244985 1.558643 0.000000 2.382363 4.799569 3.637375 4.942433 3.810591 5.282725 4.630126 2.589307 1.530543 0.000000 1.398557 2.472232 3.876718 4.850127 5.041029 6.076765 6.191458 3.173114 2.486186 3.690077 0.000000 2.390754 1.418017 5.274908 6.145216 6.465566 7.390042 7.583350 4.489678 3.763049 4.722808 1.426409 0.000000 2.498946 3.755703 3.356414 4.173866 4.582030 5.593014 5.809378 3.222891 2.938043 4.397333 1.417142 2.453359 0.000000 3.694427 2.426505 6.054657 6.757013 7.317354 8.142106 8.470103 5.507178 4.942096 6.039812 2.459916 1.405799 2.834480 0.000000 3.764843 4.230799 4.494551 5.045304 5.732405 6.569158 6.940129 4.543495 4.351115 5.792482 2.448972 2.815327 1.415120 2.441900 0.000000 4.236537 3.726880 5.736031 6.288653 7.010090 7.786592 8.194802 5.535794 5.185422 6.497052 2.841712 2.444537 2.459156 1.415178 1.412118 0.000000 3.040367 1.420529 6.622264 7.732668 7.509172 8.699373 8.583610 5.532701 4.368594 4.537790 3.174402 2.455329 4.506720 3.493461 5.136555 4.738927 0.000000 3.950123 2.397832 7.526260 8.605501 8.346721 9.411402 9.272821 6.276989 5.173715 4.994702 4.373527 3.699359 5.766602 4.721609 6.462069 6.035647 1.421402 0.000000 3.301260 2.486765 6.634789 7.891685 7.352416 8.892791 8.591574 5.751399 4.373628 4.526098 3.364708 2.910676 4.481568 3.800542 5.092803 4.821461 1.411084 2.477656 0.000000 4.843792 3.689001 8.331672 9.525984 8.961339 10.239253 9.910840 7.110218 5.853378 5.377880 5.410935 4.867785 6.766625 5.878067 7.517937 7.147084 2.421993 1.414642 2.819162 0.000000 4.501548 2.788614 7.916951 8.803250 8.854619 9.542405 9.594616 6.562833 5.755989 5.621065 4.913289 4.176891 6.302895 5.117750 6.956110 6.462643 2.547018 1.514394 3.857159 2.566905 0.000000 4.349106 3.759684 7.553096 8.899944 8.061827 9.775285 9.289819 6.663764 5.178683 4.961231 4.655291 4.318480 5.734891 5.187064 6.403532 6.178371 2.436930 2.856350 1.412902 2.443621 4.370537 0.000000 5.024263 4.230070 8.355490 9.670761 8.841704 10.417093 9.928226 7.294060 5.867785 5.372407 5.541343 5.129946 6.768085 6.084764 7.508172 7.222518 2.811838 2.472209 2.448233 1.415543 3.871266 1.412675 0.000000 4.623243 6.637833 2.148310 1.102974 3.313073 2.249989 3.409289 2.631167 4.055271 5.218168 4.597918 5.751004 3.986308 6.285854 4.739314 5.851842 7.476530 8.318835 7.804631 9.358885 8.361859 8.915746 9.639321 0.000000 5.435125 7.663036 2.118404 1.106845 2.711798 2.202558 2.982803 3.401763 4.582209 5.751245 5.330875 6.607892 4.395504 7.044314 5.041695 6.365951 8.365316 9.347882 8.410496 10.268046 9.622622 9.438890 10.321284 1.787080 0.000000 5.234220 7.853299 2.120875 2.725780 1.106222 3.014860 2.206706 3.398032 3.931096 4.670776 5.514446 6.930837 4.820651 7.636424 5.799964 7.153352 8.117841 9.065599 7.823788 9.663314 9.663635 8.530913 9.429881 3.774025 2.640147 0.000000 4.266734 7.010250 2.154265 3.311881 1.103054 3.400515 2.247035 2.627968 2.792660 3.080245 4.959734 6.356071 4.732067 7.332373 5.988551 7.181844 7.062391 7.834939 6.806080 8.303575 8.457427 7.360599 8.095588 4.176217 3.765740 1.783283 0.000000 5.683655 8.021097 3.006017 2.215162 3.216068 1.104552 2.213618 3.231716 4.719224 5.256302 6.197938 7.426522 5.920149 8.252429 6.942524 8.043939 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1.115467 2.193807 2.570358 4.092942 5.315351 4.309886 6.422887 5.629292 6.562323 6.045475 6.575617 6.359134 7.332454 6.740054 7.147577 7.603085 3.047708 3.915346 3.779000 2.750229 2.764077 4.098163 4.004610 2.657440 0.000000 2.472054 4.625927 2.110228 2.636665 3.413728 3.542276 3.976498 1.104164 2.175623 3.315297 2.833660 3.996352 2.914819 4.914715 4.093467 4.960823 5.323383 6.074385 5.749296 7.084242 6.174429 6.817678 7.423876 2.296509 3.532514 4.213098 3.696894 3.437563 4.525493 5.041622 4.119958 1.783408 0.000000 2.116201 4.687463 2.480893 3.945082 2.937093 4.803559 4.302004 2.179659 1.109302 2.188847 2.657980 3.985371 2.724362 4.995818 4.064582 5.034210 4.742835 5.721420 4.434161 6.307877 6.492080 5.194907 6.090624 4.316426 4.426764 3.418116 2.506008 5.162041 5.775859 5.119550 4.482638 2.968964 2.862592 0.000000 2.614795 4.626728 4.491855 5.878767 4.620547 6.311619 5.583183 3.542102 2.179970 1.102776 3.842891 4.681339 4.677070 5.999014 5.996254 6.566527 4.061879 4.495801 3.824680 4.657006 5.368135 4.034371 4.452805 6.157814 6.604046 5.346698 3.780783 6.341590 7.382861 6.416341 5.249912 3.658358 4.188630 2.518895 0.000000 2.622447 4.713472 4.155425 5.264840 4.465088 5.484405 5.007865 2.852634 2.176295 1.104454 4.011632 4.876153 4.894986 6.247583 6.266471 6.848234 4.505369 4.698919 4.801687 5.144370 5.069100 5.245906 5.408795 5.376217 6.197693 5.436305 3.863328 5.231380 6.584216 5.976215 4.489966 2.540659 3.349567 3.103418 1.787756 0.000000 3.369030 5.891171 3.585958 4.856217 3.325649 4.929786 4.006444 2.840262 2.177332 1.105519 4.587580 5.728455 5.070563 6.998124 6.476118 7.324810 5.617712 6.049736 5.501928 6.326003 6.671507 5.819621 6.226596 5.329111 5.634556 4.191339 2.442078 4.971135 5.969266 4.793939 3.542531 2.593732 3.785797 2.557793 1.796203 1.792130 0.000000 2.779328 4.650575 2.387544 3.264951 3.565372 4.676707 4.825287 2.632055 2.622288 4.135529 2.185101 3.452022 1.097969 3.932031 2.184001 3.451587 5.279920 6.474618 5.175266 7.392347 7.021106 6.309145 7.335163 3.295901 3.430125 3.742068 3.824636 5.133430 5.450803 5.625855 5.365824 3.746263 2.576919 2.245147 4.569737 4.741403 4.595613 0.000000 4.542443 2.616884 7.119206 7.798600 8.384599 9.165571 9.516476 6.493959 5.885642 6.864263 3.438910 2.152055 3.928661 1.094574 3.445928 2.196618 3.626190 4.695370 4.046151 5.842840 4.992037 5.351573 6.130831 7.272983 8.102557 8.724133 8.367626 9.219917 9.987455 10.463314 9.772995 7.354502 5.862218 5.991518 6.741252 6.987265 7.871627 5.026170 0.000000 4.660428 5.326251 4.632433 4.988657 5.795613 6.549487 6.980163 5.006115 5.002561 6.492685 3.436367 3.911021 2.169891 3.437414 1.095709 2.178521 6.211877 7.547301 6.083945 8.577178 8.044100 7.347295 8.505506 4.749887 4.747917 5.678667 6.189084 7.049209 7.073282 7.655316 7.671272 6.102668 4.615271 4.583424 6.756471 7.037099 7.050009 2.498984 4.359703 0.000000 5.330874 4.602615 6.640782 7.072453 7.912508 8.605703 9.086813 6.547896 6.259582 7.585954 3.936501 3.434921 3.452316 2.178879 2.183272 1.094805 5.615809 6.884476 5.671881 7.987082 7.268893 6.990695 8.047619 6.601449 7.035345 7.968928 8.142784 8.894708 9.224566 9.886065 9.616393 7.582701 5.940441 6.059257 7.640031 7.941756 8.398745 4.356862 2.535408 2.518725 0.000000 3.205786 2.741340 6.198908 7.447350 6.940704 8.563356 8.284679 5.527301 4.187658 4.639234 2.929805 2.602868 3.786346 3.290358 4.274313 4.077442 2.176471 3.463386 1.094800 3.913885 4.723190 2.184506 3.444217 7.400007 7.842356 7.282732 6.470524 8.749810 9.535904 9.136104 8.372839 6.287127 5.534258 4.018424 4.027035 5.101728 5.551640 4.495753 3.694096 5.198740 4.905033 0.000000 5.713188 4.559770 9.142348 10.300608 9.736590 10.915365 10.583115 7.851134 6.666169 6.040777 6.368370 5.823387 7.751019 6.831553 8.527060 8.136645 3.415908 2.164719 3.916067 1.096906 2.767256 3.437198 2.178918 10.111935 11.100238 10.496618 9.057424 10.631152 12.012366 11.546190 10.147987 7.951954 7.819084 7.204783 5.359408 5.663671 6.935146 8.353253 6.734121 9.595939 8.966218 5.010784 0.000000 3.944328 2.715573 7.140828 7.932167 8.114474 8.611103 8.745060 5.743606 5.129430 5.053072 4.460444 3.937697 5.818155 4.986816 6.570277 6.229224 2.830079 2.169375 4.178019 3.317543 1.105153 4.866044 4.526649 7.451635 8.798847 8.973880 7.792258 8.167980 9.643696 9.826252 8.412199 5.851646 5.297145 5.980381 5.007711 4.394804 6.082777 6.450109 5.036357 7.629138 7.096630 4.915755 3.576079 0.000000 5.015359 2.792630 8.406438 9.206989 9.462424 10.057838 10.234942 7.115807 6.386164 6.458949 5.141395 4.156655 6.456827 4.824943 6.898386 6.206687 2.889777 2.174584 4.223192 3.279747 1.105905 4.876960 4.503520 8.671714 9.969633 10.223604 9.150676 9.687174 11.066907 11.309679 9.995985 7.392548 6.594716 7.069682 6.237296 5.961162 7.537351 7.288244 4.490987 7.979702 6.888785 4.976886 3.506778 1.768994 0.000000 5.387536 3.880105 8.732663 9.622069 9.584679 10.243060 10.241142 7.327397 6.525134 6.175290 5.936449 5.266567 7.338321 6.216524 8.041995 7.565531 3.463303 2.170384 4.646263 2.673949 1.103538 4.888563 4.086619 9.201313 10.491912 10.441618 9.128722 9.791258 11.299202 11.297079 9.821296 7.373881 6.998148 7.303267 5.885628 5.521032 7.162761 8.004687 6.054424 9.128170 8.365860 5.604593 2.413743 1.796343 1.792769 0.000000 4.949766 4.653349 7.842987 9.245816 8.217114 10.126687 9.526379 7.116474 5.582301 5.369501 5.190639 4.984173 6.085259 5.739627 6.706530 6.564730 3.429005 3.952203 2.173255 3.440973 5.466336 1.095871 2.182319 9.366381 9.697194 8.572015 7.466307 10.295784 11.143613 10.288317 9.430584 7.644009 7.380059 5.394383 4.372024 5.827339 6.097012 6.578753 5.952509 7.555836 7.326276 2.511025 4.348176 5.940309 5.950894 5.966837 0.000000 5.981291 5.325034 9.179247 10.535314 9.539761 11.208578 10.611343 8.143325 6.687408 6.032196 6.561378 6.206225 7.750272 7.141287 8.508198 8.249897 3.907184 3.458967 3.442873 2.181414 4.747079 2.181723 1.095370 10.566644 11.185413 10.112040 8.716707 11.152688 12.290727 11.443696 10.271720 8.389724 8.357296 6.863974 5.042749 6.085102 6.774256 8.260785 7.169567 9.478530 9.057416 4.353671 2.509013 5.439737 5.400291 4.770364 2.520633 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:21,10,23,22,15,16,6,7,20,19,13,14,4,5,8,18,9,17,11,12,3,1,2/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3/rA:48OONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s9;s1;s2s11;s11;s12;s13;s14s15;s2;s17;s17;s18;s18;s19;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076035 0.1435039 0.1208472 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= 17766 NPrTT= 89811 LenC2= 15344 LenP2D= 47375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.15D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.593435777158 -980.699445160260 -0.106009383102 -980.906907005882 -0.207461845621 -980.350812191203 0.556094814679 -980.917494951811 -0.566682760609 -980.981206138743 -0.063711186931 -980.981703405145 -0.000497266402 -980.981726218337 -0.000022813192 -980.981731362072 -0.000005143735 -980.981722200738 0.000009161333 -980.981728653585 -0.000006452847 -980.981727120288 0.000001533298 -980.981728931946 -0.000001811658 -980.981728942824 -0.000000010878 -980.981728943387 -0.000000000563 -980.981728943488 -0.000000000101 -980.981728943476 0.000000000012 -980.981728943 17 9.759347661355e+02 -6.094839341216e+03 2.232031992813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 146 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.90D+02 7.15D+00. AX will form 146 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 8.42D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 3.93D-01 5.48D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.25D-04 6.69D-04. 76 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.83D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.75D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.45D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.431 25.697 246.425 -9.355 0.221 184.131 383.764 60.078 445.944 -37.364 -4.442 353.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9237.600S 2017-11-17T05:22:37.000+01:00 -18.78709 -18.78367 -13.99739 -9.95995 -9.95884 -9.95531 -9.95114 -9.92460 -9.92284 -9.92123 -9.90247 -9.90211 -9.90140 -9.89971 -9.89870 -9.89859 -9.89576 -9.89528 -9.89268 -9.89265 -9.89005 -9.88871 -9.87724 -0.97363 -0.95458 -0.85272 -0.77497 -0.76060 -0.72426 -0.69257 -0.69053 -0.67712 -0.66044 -0.65604 -0.64660 -0.62175 -0.60566 -0.57078 -0.56357 -0.53177 -0.52511 -0.52410 -0.51400 -0.50851 -0.48310 -0.46593 -0.44804 -0.43262 -0.42719 -0.42349 -0.41274 -0.41071 -0.40463 -0.39179 -0.38431 -0.37868 -0.37579 -0.36826 -0.36182 -0.35793 -0.35061 -0.34724 -0.34022 -0.33930 -0.33130 -0.32584 -0.32219 -0.31662 -0.31249 -0.30871 -0.30632 -0.30496 -0.30068 -0.29720 -0.28432 -0.28236 -0.27429 -0.27023 -0.26755 -0.21588 -0.20813 -0.18989 -0.18036 -0.17495 -0.03309 -0.02549 -0.01979 -0.01359 0.04020 0.06061 0.07273 0.07988 0.08473 0.08986 0.10112 0.10598 0.10764 0.11050 0.11332 0.11660 0.12552 0.12746 0.12931 0.13505 0.14021 0.14420 0.14651 0.14917 0.15268 0.15510 0.15571 0.16087 0.16487 0.17190 0.17627 0.18013 0.18264 0.19138 0.19566 0.19757 0.20141 0.20596 0.20793 0.21818 0.23264 0.23631 0.24010 0.24438 0.24578 0.25304 0.25697 0.25890 0.26780 0.27218 0.27406 0.27831 0.27984 0.28362 0.28815 0.29165 0.29459 0.29930 0.30297 0.30843 0.31603 0.32232 0.33875 0.34075 0.34653 0.35703 0.36018 0.36496 0.36676 0.37108 0.37460 0.37800 0.38323 0.38452 0.38984 0.39400 0.39532 0.39983 0.40542 0.40680 0.41418 0.41970 0.42214 0.42612 0.42668 0.43277 0.43518 0.44179 0.44747 0.45188 0.46203 0.46549 0.47414 0.48304 0.49148 0.50341 0.51352 0.52383 0.53057 0.53832 0.55093 0.55413 0.56290 0.58951 0.60698 0.61377 0.62053 0.63835 0.65145 0.65270 0.66378 0.67439 0.68159 0.69383 0.71217 0.72015 0.74055 0.75920 0.77716 0.79220 0.83880 0.85805 0.87382 0.89035 0.89845 0.91487 0.91580 0.92610 0.93344 0.94059 0.95157 0.95697 0.96704 0.98014 0.99096 0.99660 1.00242 1.01686 1.02495 1.03661 1.05254 1.05579 1.07023 1.08040 1.08879 1.11077 1.11322 1.11920 1.14684 1.15054 1.15509 1.16034 1.17071 1.18391 1.19367 1.21364 1.22492 1.22864 1.23534 1.25402 1.26427 1.30614 1.31783 1.35219 1.37444 1.39770 1.41290 1.48193 1.49173 1.52262 1.55494 1.83773 1.85073 22.29119 22.32340 22.46949 22.51505 22.54189 22.54799 22.58885 22.59259 22.59517 22.60635 22.64614 22.64646 22.65394 22.66132 22.67118 22.67151 22.68116 22.71088 22.78548 22.79789 31.52993 41.58905 41.60301 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.274056 -0.311509 -0.106368 -0.425031 -0.419683 -0.451845 -0.444969 -0.405635 0.026149 -0.741959 0.233909 0.154669 -0.349016 -0.342063 -0.261018 -0.236488 0.236998 0.318531 -0.342683 -0.389522 -0.790260 -0.243749 -0.251057 0.234373 0.216975 0.225504 0.221072 0.231864 0.221801 0.222081 0.225201 0.214121 0.258521 0.229671 0.247748 0.231435 0.199412 0.314041 0.254686 0.224215 0.226869 0.252587 0.228473 0.243169 0.238328 0.209625 0.222964 0.221920 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 N C C C C C C C C C C C C C C C C C C C C -0.274056 -0.311509 -0.106368 0.026317 0.026893 0.001819 0.002312 0.067007 0.255821 -0.063363 0.233909 0.154669 -0.034975 -0.087377 -0.036803 -0.009619 0.236998 0.318531 -0.090096 -0.161049 -0.099138 -0.020784 -0.029137 0.00000 1.55347059e+00 -5.28248016e-01 -1.82718919e-01 2.51431206e+02 2.56969139e+01 2.46425095e+02 -9.35482131e+00 2.21081013e-01 1.84130563e+02 -17.3685 -10.8802 -0.0005 0.0004 0.0006 0.5081 12.7834 13.8825 25.6183 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 2.6699 13.5777 24.9850 32.0044 32.7339 49.0247 73.6335 80.2841 113.9662 116.1565 129.0142 150.3804 176.1062 193.5817 207.1895 222.4783 248.7493 272.2522 287.9171 304.4988 359.9423 377.4009 403.8536 422.2744 437.5870 444.5957 458.9599 503.6328 526.9685 539.3003 546.4685 569.7951 593.9779 615.2291 632.0087 637.0370 708.5201 715.4982 736.3164 747.3732 756.3150 765.4949 774.1968 792.2380 828.6743 833.1678 851.8604 855.6229 873.6262 876.9192 884.2837 897.4832 921.4295 929.4983 931.2997 943.8686 946.0941 970.9918 984.2644 985.1585 1019.7912 1031.0747 1039.9545 1043.0920 1045.5425 1055.5855 1064.8877 1089.8064 1107.5117 1112.1249 1120.0858 1143.3269 1163.0714 1166.8784 1172.3131 1174.4898 1186.6252 1192.4751 1218.2439 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