Gaussian 09 GINC-KIMIK2033 CBGUSER 000242466 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15651.inp" -scrdir="/scratch/" chk=000242466.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 000242466 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 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 11 3 4 7 8 5 22 23 6 24 25 9 26 10 27 12 14 13 15 28 29 30 31 32 33 34 35 36 16 37 17 38 18 39 19 40 20 41 21 42 20 43 21 44 45 46 1.5007 1.5056 1.4933 1.5504 1.5485 1.5371 1.5299 1.5438 1.1051 1.1137 1.5455 1.1108 1.105 1.5362 1.1263 1.5364 1.1225 1.4044 1.4034 1.4078 1.402 1.0935 1.095 1.0971 1.0943 1.0947 1.0978 1.0997 1.1011 1.1023 1.3973 1.0905 1.395 1.0902 1.397 1.0925 1.3992 1.0894 1.3979 1.0887 1.3994 1.0886 1.3977 1.0885 1.3962 1.0886 1.0873 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 22 2 2 2 6 6 24 1 1 1 3 3 9 1 1 1 4 4 10 2 2 12 2 2 13 5 5 5 28 28 29 6 6 6 31 31 32 1 1 1 34 34 35 7 7 16 8 8 17 7 7 18 8 8 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 11 11 4 7 8 7 8 8 5 22 23 22 23 23 6 24 25 24 25 25 3 9 26 9 26 26 4 10 27 10 27 27 12 14 14 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 20 43 43 21 44 44 18 45 45 19 46 46 111.891 111.0164 112.4584 107.5635 111.0681 110.0496 106.0481 114.0294 108.0443 114.8366 110.4368 108.5794 109.5843 107.1257 105.8345 113.5975 108.4418 110.2989 108.5318 109.9502 105.688 108.8461 115.0151 105.5943 112.4406 106.7968 107.6008 108.1064 110.8803 110.9318 108.9872 109.3865 108.5186 120.3611 120.9967 118.5825 118.9505 122.5049 118.5124 111.6307 111.3143 112.0283 107.5391 107.5079 106.547 111.9228 111.2224 111.171 107.2796 107.5128 107.5091 114.7125 109.8165 108.4721 108.2627 108.594 106.6819 120.6244 120.2955 119.0797 120.8088 119.5932 119.5971 120.805 119.8176 119.3766 120.6412 120.4964 118.8615 120.3237 119.7163 119.96 120.192 119.8855 119.9222 120.1883 119.7921 120.0195 120.3788 119.6413 119.9796 119.4663 120.2625 120.271 119.4503 120.203 120.346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 3 3 3 26 26 26 1 1 1 4 4 4 27 27 27 2 2 14 14 2 2 12 12 2 2 15 15 2 2 13 13 7 7 37 37 8 8 38 38 7 7 39 39 8 8 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 9 26 3 9 26 4 10 27 4 10 27 34 35 36 34 35 36 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 12 14 12 14 12 14 13 15 13 15 13 15 1 9 26 1 9 26 1 9 26 1 10 27 1 10 27 1 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 37 16 37 18 39 18 39 17 38 17 38 19 40 19 40 20 41 20 41 21 42 21 42 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17 46 -59.745 67.4387 -174.0932 173.7131 -59.1032 59.3649 61.6936 -178.8937 -58.2387 -172.5516 -53.1388 67.5161 76.6267 -45.5489 -161.7853 -49.6013 -171.7769 71.9867 -50.8067 -175.3224 69.0544 -166.4434 69.0408 -46.5824 73.9564 -50.5593 -166.1825 52.5298 -68.2193 176.4871 171.437 50.6879 -64.6057 -69.8029 169.448 54.1544 -153.0498 29.8001 90.3792 -86.7708 -32.2598 150.5901 50.6241 -131.4693 171.5829 -10.5104 -70.7991 107.1076 54.9941 -73.6428 168.5561 179.9575 51.3206 -66.4804 -65.6694 165.6936 47.8926 -58.692 -179.2936 62.2067 62.0065 -58.5951 -177.0948 177.1617 56.5601 -61.9396 66.8304 -172.9902 -53.8039 -167.8326 -47.6532 71.5332 -50.5083 69.6711 -171.1426 72.045 -167.9704 -48.2016 -169.0722 -49.0875 70.6812 -50.0296 69.955 -170.2762 -178.3027 1.9207 -1.0847 179.1387 178.3126 -1.3741 1.113 -178.5738 179.3435 -0.2935 1.3525 -178.2844 -179.3547 0.3039 -1.4393 178.2193 0.394 -179.6392 -179.8267 0.1401 -0.4041 179.825 179.2329 -0.538 -0.4483 179.7134 179.2399 -0.5985 0.584 -179.6173 -179.0802 0.7186 0.291 -179.873 -179.6758 0.1602 -0.4794 179.8296 179.2914 -0.3996 -0.2645 179.8995 179.5735 -0.2625 0.3914 -179.918 -179.4066 0.2839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14355 LenP2D= 46237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.09D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00265 0.00309 0.00425 0.00538 0.00673 0.00748 0.01103 0.01263 0.01531 0.01744 0.02004 0.02038 0.02076 0.02082 0.02096 0.02099 0.02113 0.02116 0.02120 0.02121 0.02124 0.02127 0.02133 0.02135 0.02147 0.02179 0.02254 0.03481 0.04087 0.04175 0.04361 0.04644 0.04988 0.05188 0.05294 0.05359 0.05494 0.05570 0.05651 0.05841 0.06068 0.06690 0.06909 0.07284 0.07636 0.07981 0.08751 0.08893 0.10342 0.12497 0.14453 0.14722 0.15273 0.15409 0.15911 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16018 0.16031 0.16053 0.16064 0.16110 0.16156 0.16333 0.17442 0.17935 0.19533 0.21819 0.21947 0.22003 0.22006 0.22039 0.23644 0.23819 0.25921 0.26248 0.27028 0.27945 0.28388 0.28825 0.28939 0.29294 0.30492 0.31085 0.31381 0.31483 0.32093 0.32461 0.32762 0.32952 0.33213 0.33428 0.33556 0.33618 0.33915 0.33953 0.34109 0.34144 0.34272 0.34348 0.34423 0.34797 0.34958 0.34969 0.34972 0.34988 0.35007 0.35113 0.35131 0.35222 0.35987 0.40445 0.41486 0.41745 0.42446 0.43094 0.45121 0.45497 0.45533 0.45947 0.45974 0.46211 0.47771 0.49712 RFO step: Lambda=-5.63286529D-08. 1 2 0.00035315 0.00000006 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.82756 2.81714 2.79139 2.94883 2.95160 2.94526 2.93681 2.92720 2.09027 2.09094 2.93101 2.09225 2.09038 2.94258 2.09930 2.91734 2.11605 2.68743 2.67942 2.68594 2.67956 2.08913 2.08933 2.08232 2.08580 2.08924 2.08973 2.11305 2.08915 2.08438 2.66375 2.07206 2.66402 2.07180 2.67477 2.06729 2.67357 2.06822 2.67430 2.07142 2.67424 2.07146 2.66676 2.07182 2.66752 2.07172 2.07078 2.07068 1.97832 1.96557 2.00143 1.84486 1.94298 1.95404 1.87919 1.98737 1.85567 2.01509 1.93920 1.87477 1.90128 1.84921 1.87732 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2.07178 2.67477 2.06727 2.67356 2.06823 2.67425 2.07141 2.67424 2.07146 2.66675 2.07181 2.66751 2.07172 2.07077 2.07067 1.97824 1.96567 2.00137 1.84477 1.94300 1.95404 1.87934 1.98722 1.85575 2.01512 1.93916 1.87481 1.90131 1.84917 1.87730 2.01879 1.87163 1.93235 1.86863 1.90498 1.85952 1.90426 2.00846 1.83843 1.99840 1.84100 1.85767 1.90724 1.94410 1.93019 1.89547 1.90876 1.87738 2.07395 2.15435 2.05488 2.07720 2.15235 2.05193 1.92816 1.91995 1.96944 1.87925 1.89072 1.87332 1.96352 1.91630 1.92216 1.87536 1.89472 1.88978 1.99581 1.89825 1.92752 1.88041 1.88208 1.87570 2.11902 2.08457 2.07938 2.12046 2.08529 2.07726 2.11314 2.10199 2.06805 2.11622 2.09829 2.06868 2.09797 2.09000 2.09519 2.09841 2.09003 2.09471 2.10250 2.08636 2.09433 2.10143 2.08703 2.09472 2.07876 2.10202 2.10238 2.07769 2.10250 2.10296 -1.01162 1.26233 -2.98077 2.96334 -1.04589 0.99419 1.00403 3.09834 -1.09805 -2.98845 -0.89414 1.19266 1.32531 -0.77713 -2.83149 -0.97144 -3.07388 1.15495 -0.89666 -3.07279 1.16154 -2.93237 1.17469 -0.87417 1.27619 -0.89994 -2.94880 0.88910 -1.19379 3.06739 2.96747 0.88458 -1.13743 -1.26288 2.93742 0.91541 3.12692 -0.01246 1.11243 -2.02695 -1.02375 2.12005 0.96680 -2.23906 3.05808 -0.14777 -1.15871 1.91862 0.97991 -1.29949 2.94738 -3.10763 0.89616 -1.14016 -1.09254 2.91125 0.87493 -0.96597 -3.08992 1.14917 1.11856 -1.00539 -3.04949 3.12485 1.00090 -1.04319 1.07137 -3.13945 -1.04808 -2.98448 -0.91211 1.17926 -0.95776 1.11461 -3.07721 1.19017 -3.00544 -0.92607 -2.99176 -0.90418 1.17519 -0.92770 1.15988 -3.04394 -3.12480 0.03948 0.01471 -3.10420 3.12982 -0.01463 -0.00959 3.12915 3.10275 -0.01852 0.02173 -3.09954 -3.09763 0.04523 -0.01944 3.12343 -0.00846 3.14149 3.11052 -0.02272 -0.00852 -3.14064 3.11284 -0.01928 -0.00176 3.13971 -3.14056 0.00091 0.00400 -3.13845 -3.13885 0.00189 -0.00328 -3.13833 3.12994 -0.00512 -0.00758 -3.14037 3.12451 -0.00827 0.00831 -3.13983 -3.13316 0.00189 0.00981 -3.14060 -3.13093 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.001780 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.528723e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 11 3 4 7 8 5 22 23 6 24 25 9 26 10 27 12 14 13 15 28 29 30 31 32 33 34 35 36 16 37 17 38 18 39 19 40 20 41 21 42 20 43 21 44 45 46 1.4963 1.4908 1.4771 1.5605 1.5619 1.5586 1.5541 1.549 1.1061 1.1065 1.551 1.1072 1.1062 1.5571 1.1109 1.5438 1.1198 1.4221 1.4179 1.4213 1.418 1.1055 1.1056 1.1019 1.1038 1.1056 1.1058 1.1182 1.1055 1.103 1.4096 1.0965 1.4097 1.0963 1.4154 1.094 1.4148 1.0945 1.4152 1.0961 1.4151 1.0962 1.4112 1.0964 1.4116 1.0963 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 22 2 2 2 6 6 24 1 1 1 3 3 9 1 1 1 4 4 10 2 2 12 2 2 13 5 5 5 28 28 29 6 6 6 31 31 32 1 1 1 34 34 35 7 7 16 8 8 17 7 7 18 8 8 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 11 11 4 7 8 7 8 8 5 22 23 22 23 23 6 24 25 24 25 25 3 9 26 9 26 26 4 10 27 10 27 27 12 14 14 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 20 43 43 21 44 44 18 45 45 19 46 46 113.3496 112.6191 114.6734 105.7029 111.3244 111.958 107.6699 113.8682 106.3222 115.4563 111.1079 107.4165 108.9353 105.9519 107.5626 115.6676 107.236 110.7156 107.063 109.1505 106.5427 109.1099 115.0748 105.3314 114.5011 105.4796 106.4374 109.2774 111.3941 110.5932 108.5954 109.3623 107.5672 118.8193 123.4398 117.7407 119.0095 123.3255 117.5673 110.4759 110.0072 112.8364 107.6748 108.3307 107.3324 112.5032 109.7959 110.1318 107.4484 108.5611 108.2754 114.3485 108.7571 110.4388 107.7423 107.8386 107.4713 121.4086 119.4317 119.1474 121.4941 119.4771 119.0187 121.0716 120.4384 118.4899 121.2496 120.2244 118.5259 120.204 119.7496 120.0447 120.2293 119.7507 120.0177 120.465 119.5367 119.9984 120.4033 119.5773 120.0193 119.1045 120.4357 120.4587 119.0434 120.463 120.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 3 3 3 26 26 26 1 1 1 4 4 4 27 27 27 2 2 14 14 2 2 12 12 2 2 15 15 2 2 13 13 7 7 37 37 8 8 38 38 7 7 39 39 8 8 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 9 26 3 9 26 4 10 27 4 10 27 34 35 36 34 35 36 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 12 14 12 14 12 14 13 15 13 15 13 15 1 9 26 1 9 26 1 9 26 1 10 27 1 10 27 1 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 37 16 37 18 39 18 39 17 38 17 38 19 40 19 40 20 41 20 41 21 42 21 42 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17 -57.9485 72.3432 -170.7708 169.7961 -59.9122 56.9739 57.515 177.5051 -62.9243 -171.2374 -51.2473 68.3233 75.9392 -44.5202 -162.2255 -55.6596 -176.119 66.1757 -51.3761 -176.057 66.5504 -168.0059 67.3133 -50.0794 73.1335 -51.5473 -168.9399 50.9465 -68.3907 175.7571 170.0253 50.6881 -65.1641 -72.362 168.3008 52.4487 179.1757 -0.6967 63.7535 -116.1189 -58.6441 121.4835 55.4022 -128.2814 175.2371 -8.4465 -66.3754 109.941 56.1358 -74.4667 168.8607 -178.0627 51.3347 -65.3378 -62.6049 166.7926 50.12 -55.3422 -177.0379 65.8474 64.0899 -57.6059 -174.7206 179.0429 57.3472 -59.7676 61.3913 -179.8666 -60.0421 -170.9861 -52.2441 67.5805 -54.8654 63.8766 -176.2989 68.2138 -172.1784 -53.0404 -171.3939 -51.7861 67.3519 -53.1367 66.4711 -174.3909 -179.0346 2.253 0.845 -177.8674 179.3232 -0.8376 -0.5504 179.2888 177.7742 -1.0608 1.246 -177.589 -177.4811 2.5944 -1.115 178.9604 -0.4836 179.9845 178.2324 -1.2995 -0.4882 -179.9451 178.3521 -1.1049 -0.1044 179.8948 -179.9467 0.0525 0.2301 -179.819 -179.8441 0.1068 -0.193 -179.8175 179.3375 -0.287 -0.4347 -179.9289 179.0207 -0.4734 0.4826 -179.893 -179.5166 0.1078 0.5617 -179.9443 -179.389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980825 0.000000 2.476331 1.550390 0.000000 2.470189 1.548456 2.500063 0.000000 1.500701 2.607248 1.543807 2.938756 0.000000 1.505585 2.588912 2.930336 1.545544 2.490724 0.000000 4.288569 1.537080 2.545515 2.465007 3.936669 3.878715 0.000000 3.801263 1.529871 2.523993 2.582151 3.214320 3.221276 2.481915 0.000000 2.561592 3.256811 2.560058 3.761338 1.536212 3.122549 4.695340 3.114321 0.000000 2.505230 3.917967 4.341395 2.508855 3.850059 1.536389 4.962385 4.593325 4.508057 0.000000 1.493272 4.415283 3.814747 3.823313 2.467658 2.492862 5.774055 5.013580 3.016931 2.910632 0.000000 5.437439 2.552841 3.814542 3.295787 5.129709 4.743246 1.404365 2.829466 5.642865 5.703731 6.889090 0.000000 4.732269 2.531270 2.980836 3.878203 3.749484 4.457283 3.113104 1.407767 3.373051 5.907825 5.866995 3.348132 0.000000 4.703842 2.560052 2.907916 3.268726 4.360494 4.616360 1.403380 3.752981 5.405186 5.579222 6.176107 2.414027 4.196577 0.000000 4.265050 2.571225 3.704431 2.932590 4.030760 3.288233 3.487781 1.401976 3.679266 4.394656 5.270886 3.478837 2.414869 4.849282 0.000000 6.651970 3.842256 4.941420 4.494236 6.353654 6.005037 2.433932 4.196968 6.959361 6.843625 8.128309 1.397322 4.520089 2.787838 4.819431 0.000000 5.806655 3.825046 4.305624 5.015444 4.838194 5.434039 4.377356 2.437116 4.085356 6.825029 6.775028 4.309326 1.395012 5.515282 2.791841 5.381656 0.000000 6.067469 3.847957 4.281055 4.475359 5.750874 5.905953 2.434985 4.868333 6.768310 6.740864 7.533811 2.790993 5.180563 1.397006 5.886325 2.414543 6.388751 0.000000 5.433805 3.853192 4.836025 4.328148 5.059856 4.526180 4.653505 2.433672 4.340657 5.568766 6.266585 4.413796 2.787446 6.029353 1.399180 5.637795 2.414311 6.976033 0.000000 6.925919 4.355194 5.135176 4.985504 6.620562 6.507278 2.818531 5.051887 7.450173 7.307142 8.416243 2.424712 5.319268 2.422557 5.879543 1.397947 6.335112 1.397674 6.815024 0.000000 6.109968 4.349076 5.084642 5.202434 5.406045 5.466543 5.022905 2.819806 4.521221 6.684535 6.953979 4.774071 2.422374 6.316491 2.425457 5.894533 1.399405 7.201335 1.396176 7.024048 0.000000 3.437122 2.195788 1.105108 3.475058 2.179068 3.935371 2.874239 2.702257 2.739618 5.398468 4.632185 4.005238 2.590937 3.172530 4.032430 5.040638 3.862695 4.408463 4.947132 5.211480 4.884999 0.000000 2.730837 2.178130 1.113675 2.794327 2.153178 3.356985 2.670386 3.468387 3.481375 4.538353 4.062392 4.067301 3.945997 2.482007 4.629753 4.985665 5.312897 3.805086 5.840492 4.887293 6.130235 1.770076 0.000000 2.709731 2.172542 2.783059 1.110837 3.332920 2.171174 2.593206 3.510363 4.470426 2.716240 4.056321 3.566794 4.690824 2.918346 4.005981 4.528911 5.928179 4.039072 5.405150 4.730573 6.231525 3.803375 2.615850 0.000000 3.436577 2.192216 3.474912 1.104967 3.956976 2.185190 2.738086 2.803074 4.560625 2.719295 4.654519 3.092919 4.176841 3.718003 2.727426 4.237570 5.147242 4.714282 4.062741 4.935388 5.107529 4.341707 3.807871 1.765987 0.000000 2.104632 3.531167 2.157987 3.888356 1.126323 3.425796 4.671366 4.226308 2.162165 4.607964 2.655155 5.957353 4.558535 4.812201 5.130276 7.083555 5.637538 6.151911 6.109717 7.172167 6.332976 2.523293 2.363100 4.056073 4.957784 0.000000 2.175886 2.859209 3.317226 2.191028 2.753756 1.122545 4.271572 2.914511 2.783765 2.171669 2.834245 4.943773 4.099640 5.236672 2.644312 6.292594 4.840279 6.525799 3.690034 6.983234 4.675382 4.137044 4.022785 3.101077 2.536374 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2.404632 3.972067 3.137075 2.788057 4.176251 3.759761 0.000000 2.110536 4.967460 3.999235 4.589594 2.596285 3.433269 6.284081 5.665941 3.186605 3.965709 1.105529 7.395302 6.406475 6.694931 6.108637 8.634292 7.388721 8.046698 7.135410 8.929976 7.721991 4.646018 4.081978 4.700004 5.522054 2.287719 3.804699 2.745118 3.995667 3.884579 3.784164 5.045208 4.015219 1.796090 0.000000 2.129904 5.068238 4.571758 4.155198 3.411393 2.818801 6.333096 5.852731 4.129893 2.641509 1.103005 7.202503 6.902531 6.952186 6.014710 8.435996 7.896585 8.229004 7.135219 8.902424 8.005693 5.485500 4.571359 4.182941 4.872622 3.545817 3.329257 3.854568 5.139578 4.439033 2.256080 3.720935 2.630398 1.795157 1.780734 0.000000 5.350076 2.743492 4.264687 2.963272 5.316165 4.345385 2.181101 2.814690 5.802579 5.082280 6.720315 1.096487 3.668842 3.427996 2.966611 2.166759 4.468330 3.906870 3.910052 3.436059 4.580873 4.704910 4.601039 3.391036 2.367251 6.253504 4.462128 6.789237 6.105531 5.253179 6.056858 4.674597 5.424963 6.994533 7.441842 7.096720 0.000000 5.041957 2.744571 2.880285 4.275368 3.898026 5.027579 2.977090 2.180773 3.804781 6.506633 6.262260 3.795904 1.096349 3.316095 3.425949 4.699290 2.165374 4.317946 3.906187 4.929409 3.435351 2.205991 3.695546 4.868837 4.723480 4.489211 4.926365 4.872040 3.310215 3.698108 7.210522 6.755626 6.910235 6.438032 6.473688 7.147145 4.117728 0.000000 4.717888 2.853480 2.528279 3.901049 3.999750 4.984658 2.186042 3.939421 5.040364 6.109734 6.078476 3.433112 4.024483 1.093961 5.268257 3.910871 5.367358 2.162728 6.358705 3.432203 6.410778 2.389456 2.101032 3.645741 4.602294 4.184974 5.585733 5.996622 4.922306 5.355541 7.024606 6.483045 5.954547 6.782873 6.156178 6.642925 4.347686 3.326956 0.000000 4.073833 2.845123 4.058086 2.595190 4.226980 2.858828 3.803915 2.184233 4.125238 3.703557 5.049737 3.748651 3.429861 5.185505 1.094458 5.076469 3.908842 6.218073 2.162961 6.182965 3.432284 4.654959 4.818821 3.655887 2.133524 5.337312 2.241923 4.853553 4.724161 3.220229 4.276173 3.398860 4.571064 4.892076 5.929973 5.525340 2.964619 4.345092 5.648635 0.000000 7.444844 4.739710 6.021144 5.077462 7.338683 6.588235 3.456900 5.001151 7.992958 7.170863 8.876310 2.172999 5.422384 3.913332 5.350364 1.096150 6.127258 3.432931 6.062663 2.181196 6.431739 6.269148 6.059748 5.082792 4.572060 8.113236 6.875681 9.031607 8.138865 7.573355 8.221496 6.714745 7.260424 9.297379 9.503576 9.179093 2.487672 5.532068 5.006993 5.432073 0.000000 6.809250 4.737573 5.107946 6.052486 5.715778 6.585687 5.064888 3.457018 4.988864 8.022603 7.819194 5.389091 2.173159 5.618845 3.910765 6.192386 1.096172 6.390862 3.432545 6.661631 2.180898 4.499593 6.065557 6.882689 6.215095 6.383312 6.089799 5.866707 4.381204 4.541183 8.568526 8.117675 8.667697 7.667194 8.100759 8.766205 5.339124 2.485603 5.776326 5.004942 6.718127 0.000000 7.003369 4.796286 4.937800 5.675702 6.442520 7.025407 3.453312 5.695448 7.445855 7.936393 8.400359 3.907071 5.647649 2.176114 6.884290 3.433464 6.786572 1.096359 7.850338 2.177279 7.819002 4.769279 4.466909 5.261989 6.039738 6.645302 7.647812 8.440916 7.277462 7.631504 8.961645 8.083072 7.672625 9.135874 8.533559 8.836171 5.003127 4.948288 2.477746 7.245190 4.344222 7.043448 0.000000 6.130150 4.790738 5.852110 5.003195 5.948900 5.125727 5.580158 3.454633 5.246327 5.978092 6.893319 5.340565 3.906494 6.879125 2.175942 6.465913 3.433283 7.788455 1.096310 7.619886 2.177825 6.085964 6.805467 6.078501 4.559251 7.010322 4.227855 5.863234 5.536446 4.171192 6.304879 5.637036 6.945897 6.434090 7.680784 7.508517 4.493347 5.002391 7.354828 2.478608 6.616668 4.344229 8.797726 0.000000 8.124053 5.516031 6.292654 6.144894 7.798141 7.680562 3.958509 6.124748 8.668974 8.389142 9.588108 3.443545 6.231775 3.448331 6.943192 2.185101 7.128705 2.181749 7.760491 1.095808 7.855930 6.311169 6.027635 5.845065 6.049291 8.287885 8.181937 9.725474 8.627578 8.547400 9.478730 8.196965 8.233271 10.207698 9.974175 9.928145 4.341247 5.877849 4.335214 7.187945 2.519105 7.476092 2.514830 8.527465 0.000000 7.261619 5.513007 6.272027 6.346642 6.559024 6.642481 6.088248 3.960533 5.619234 7.832924 8.097871 6.029320 3.444019 7.075686 3.447686 6.963777 2.185325 7.887583 2.182420 7.848592 1.095758 6.048263 7.311523 7.370910 6.173480 7.452049 5.837316 6.316273 5.402428 4.754418 8.220315 7.696619 8.702586 7.680080 8.629718 8.934231 5.507590 4.340287 7.431528 4.335915 7.210375 2.519074 8.744870 2.516071 8.680005 0.000000 0.3837789 0.2660958 0.2037204 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= 251 252 252 253 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14311 LenP2D= 45928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.28D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 254 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -830.310579599681 -830.451589960829 -0.141010361148 -830.690392549080 -0.238802588251 -830.689169908410 0.001222640670 -830.696242216003 -0.007072307593 -830.697215491520 -0.000973275516 -830.697261907110 -0.000046415590 -830.697266570028 -0.000004662919 -830.697404078378 -0.000137508349 -830.697404965834 -0.000000887456 -830.697404803038 0.000000162796 -830.697405231876 -0.000000428838 -830.697405241335 -0.000000009460 -830.697405242670 -0.000000001334 -830.697405242833 -0.000000000164 -830.697405242857 -0.000000000023 -830.697405243 16 8.269252334688e+02 -5.371351897870e+03 1.992160142574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99583930e-01 2.57341569e-01 1.93758500e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.008767520 0.006417905 0.001376725 -0.002467662 -0.002811729 -0.000884805 -0.001323956 -0.011442651 -0.007301428 0.003423946 -0.001732234 0.002074927 -0.002925568 -0.008164958 -0.007583478 -0.001875283 -0.006150548 -0.002242743 0.006528699 0.002784578 -0.004770804 0.002080892 -0.007217730 -0.000242271 0.004432408 0.004578935 0.002573459 0.003243357 -0.000118731 -0.002119608 -0.009120015 -0.011996391 0.001205761 0.000412083 0.005467903 0.005396146 -0.002307602 -0.002077339 -0.003355184 0.003527375 -0.006351991 -0.004581126 0.001174310 -0.002402787 0.005714676 -0.005091498 0.004725697 0.006159678 -0.003812703 0.004791078 -0.007667066 -0.003185623 -0.007751035 -0.004379065 0.003302005 0.003661277 0.009081045 -0.010014267 -0.002378082 0.000439558 0.001224423 0.010220352 0.000843821 0.000892854 -0.000645064 -0.000292937 0.006395610 0.005508803 0.002075126 0.002500036 0.002495149 -0.001202870 -0.000266801 0.000625838 0.001193892 -0.003251712 0.003944323 0.007848699 -0.000091295 -0.003959139 -0.000201075 0.007756998 -0.001214197 -0.002086676 -0.002982855 0.002284890 -0.005055138 0.000026501 0.002264604 0.002217418 0.006614678 0.001015641 0.001349290 -0.003857204 0.003252698 0.005203730 -0.002448079 -0.004447645 -0.002661204 0.004281335 0.008063302 0.002801687 -0.001400084 0.000439406 -0.003164024 0.002364835 0.000365980 0.001130404 0.001512301 0.002577488 0.000439183 -0.002095854 -0.000336171 -0.002655019 -0.002563687 -0.001465129 -0.000634907 0.000830652 -0.001290796 0.002091408 -0.003122216 0.002750261 0.003056909 -0.001638421 0.003054696 -0.003804592 -0.002021570 -0.004133953 -0.002669140 0.001821864 0.002205051 0.004417741 -0.005814684 -0.001274024 0.000210918 0.000563959 0.005866469 0.000652958 0.011996391 0.004251971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.706076869906 -830.706089404820 -0.000012534913 -830.706089404565 0.000000000255 -830.706089449399 -0.000000044834 -830.706089460648 -0.000000011249 -830.706089462118 -0.000000001471 -830.706089462172 -0.000000000054 -830.706089462178 -0.000000000005 -830.706089462 8 8.261669388468e+02 -5.328547543449e+03 1.971206059754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.976513 -9.920876 -9.920145 -9.919966 -9.911036 -9.909786 -9.902901 -9.902235 -9.902103 -9.901728 -9.900777 -9.900156 -9.899626 -9.899068 -9.897735 -9.897658 -9.896015 -9.887821 -9.887248 -9.878806 -9.870055 -0.831617 -0.783275 -0.766778 -0.732363 -0.703611 -0.673109 -0.670541 -0.667481 -0.665019 -0.633088 -0.607795 -0.601276 -0.562398 -0.546736 -0.537042 -0.534488 -0.523886 -0.502304 -0.475903 -0.458384 -0.448253 -0.420870 -0.420256 -0.410581 -0.404917 -0.396339 -0.390363 -0.387059 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-1.51036 -1.29904 0.09642 -0.05629 -0.06529 -0.09159 0.00456 -0.03177 -0.06103 -0.01372 -0.07888 -0.02580 -0.00779 0.03121 0.02036 -0.01132 -0.02701 0.00942 -0.05668 0.00401 -0.02477 -0.04225 0.05232 0.00835 -0.00821 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15939 0.83088 0.82643 0.76791 0.94918 1.16452 0.89789 0.09572 0.34922 0.04709 1.17434 0.81373 0.71443 0.63736 0.85561 0.85092 0.87756 -0.00922 -0.02105 -0.00526 1.17427 0.81404 0.71889 0.68757 0.86861 0.92100 0.87558 0.08144 0.18977 0.17304 1.17430 0.81401 0.72102 0.67376 0.86093 0.91219 0.88564 0.07126 0.23544 0.17496 1.17440 0.81399 0.72782 0.60697 0.86564 0.86145 0.84374 0.05898 0.10657 0.05670 1.17438 0.81405 0.72899 0.56342 0.87274 0.90224 0.80573 0.04865 0.12604 -0.00826 1.17444 0.81379 0.75144 0.44396 0.88663 0.79028 0.88791 -0.12578 0.11385 -0.16600 1.17443 0.81381 0.75114 0.45606 0.78345 0.89622 0.88956 0.13955 -0.14195 -0.21134 1.17423 0.81430 0.72262 0.69860 0.91034 0.87989 0.92179 0.20334 0.14802 0.25924 1.17424 0.81427 0.72359 0.71320 0.91770 0.90402 0.88865 0.21995 0.21056 0.19762 1.17427 0.81431 0.73329 0.70023 0.80273 0.93234 0.94533 0.10010 0.22654 0.23098 1.17437 0.81398 0.75158 0.54674 0.91611 0.80630 0.89584 0.04253 0.22202 0.19456 1.17437 0.81399 0.75076 0.55456 0.79541 0.92346 0.90024 0.21965 0.04805 0.21588 1.17437 0.81400 0.74865 0.57334 0.91436 0.80053 0.90460 0.03715 0.22481 0.23084 1.17436 0.81400 0.74786 0.57049 0.79750 0.92454 0.90071 0.24548 0.03986 0.20768 1.17441 0.81410 0.75349 0.53892 0.91416 0.79285 0.89887 0.04283 0.19498 0.13368 1.17441 0.81410 0.75380 0.53724 0.78547 0.92421 0.89594 0.21688 0.04267 0.10393 1.17441 0.81409 0.75289 0.53671 0.91105 0.79535 0.89780 0.04671 0.22759 0.09237 1.17441 0.81409 0.75268 0.53959 0.78475 0.92004 0.90086 0.22476 0.02797 0.12157 1.17441 0.81415 0.75422 0.53993 0.92746 0.79400 0.88306 0.14473 0.19182 0.02213 1.17441 0.81416 0.75394 0.54281 0.78490 0.93680 0.88292 0.19995 0.13708 0.02062 0.51581 0.28379 0.51395 0.27550 0.51101 0.25521 0.51644 0.28959 0.51911 0.28119 0.51662 0.27355 0.51308 0.26840 0.50979 0.27317 0.51195 0.23954 0.51326 0.26129 0.51066 0.27828 0.50837 0.26576 0.51072 0.29660 0.51354 0.26897 0.51561 0.24529 0.51729 0.24663 0.51763 0.25117 0.51992 0.23219 0.51946 0.23894 0.51659 0.26121 0.51654 0.26092 0.51667 0.26203 0.51676 0.26050 0.51618 0.25748 0.51606 0.25774 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 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 -0.088230 0.111589 -0.504204 -0.523518 -0.116253 -0.027973 0.429475 0.449071 -0.732384 -0.763792 -0.660126 -0.364032 -0.396366 -0.422641 -0.422481 -0.258304 -0.248657 -0.248977 -0.260718 -0.245919 -0.247588 0.200396 0.210550 0.233783 0.193962 0.199698 0.209837 0.218520 0.217040 0.248507 0.225447 0.211054 0.225871 0.192687 0.217489 0.239092 0.236087 0.231198 0.247891 0.241598 0.222209 0.222535 0.221298 0.222742 0.226338 0.226199 0.00000 2.37911727e-01 1.77609954e-01 -2.24639544e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6047 0.4514 -0.0571 0.7568 -122.3832 -127.2069 -118.6903 0.7774 2.0027 2.6053 0.3769 -4.4468 4.0698 0.7774 2.0027 2.6053 -55.8111 56.2750 -3.8923 -13.8141 -22.5441 3.0363 -18.0324 6.9841 -5.6332 0.2825 -4097.0248 -2609.9238 -1181.7831 112.6468 -22.6333 54.0167 22.4086 19.0917 38.6696 -1218.0537 -894.0490 -634.1988 39.1783 65.4415 24.7438 0 -830.7060895 6.227E-9 1.056E-5 0.2802327,-3.3060621,3.0258294,0.578002,1.4889227,1.9369478 C01 [X(C20H25N1)] 0.2379117 0.17761 -0.022464 @ 0.000001115 0.000007706 0.000015090 -0.000016361 0.000001273 -0.000017275 0.000010253 -0.000002953 0.000014207 0.000009832 0.000003320 -0.000016942 0.000012106 -0.000013306 0.000022342 0.000007937 0.000009287 -0.000037563 0.000004369 0.000024020 0.000018896 0.000012515 0.000010036 0.000003124 -0.000014261 0.000002730 0.000015672 0.000011645 -0.000014839 0.000012566 -0.000050287 0.000023362 0.000010263 0.000005157 -0.000015290 0.000004172 0.000000619 0.000006399 -0.000016125 -0.000020834 -0.000007246 -0.000011414 0.000006843 -0.000006918 -0.000009218 -0.000011846 -0.000011819 0.000003262 0.000003977 0.000001901 0.000002674 -0.000004223 -0.000008037 -0.000005692 0.000002008 0.000003730 -0.000001085 0.000007246 0.000021670 0.000010883 -0.000000450 0.000003818 -0.000001813 -0.000003742 -0.000008579 0.000007496 -0.000005014 -0.000003519 -0.000007364 -0.000002737 0.000002999 0.000004162 0.000007410 -0.000002116 0.000002811 0.000003707 -0.000002945 -0.000010648 0.000000537 0.000000462 -0.000001728 -0.000003350 0.000001241 0.000000083 0.000003472 -0.000004613 0.000000267 0.000006527 -0.000006335 -0.000013538 0.000008175 -0.000006630 -0.000008719 0.000003162 -0.000002095 -0.000010769 0.000003956 0.000006535 0.000004553 0.000001810 -0.000012010 -0.000003947 0.000008415 -0.000004828 0.000003985 0.000007433 -0.000014266 0.000012782 -0.000032919 -0.000000738 -0.000008686 0.000005316 0.000005067 0.000005211 0.000004137 0.000005039 0.000010293 0.000000539 -0.000002349 -0.000001968 0.000001737 0.000006637 -0.000003492 0.000002975 -0.000001864 0.000000227 -0.000007250 0.000004615 0.000008752 0.000001789 0.000002106 -0.000004417 0.000000858 0.000002476 -0.000001093 0.000005697 -0.000003135 -0.000000271 254.22069999999985 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242466 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28686.inp" -scrdir="/scratch/" chk=000242466-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 000242466 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 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 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 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 (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| 0.000266 0.000074 0.106332 0.025533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.4684166162 260 604 260 76 76 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 46 46 46 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 0 254.22069999999985 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017595 0.000000 2.481102 1.560454 0.000000 2.480883 1.561920 2.488758 0.000000 1.496282 2.629134 1.549010 2.934067 0.000000 1.490766 2.635137 2.935896 1.551025 2.495877 0.000000 4.355812 1.558565 2.575457 2.519231 3.979644 3.946624 0.000000 3.865515 1.554093 2.581440 2.611357 3.277984 3.311266 2.491138 0.000000 2.576514 3.336860 2.612418 3.818743 1.557147 3.199652 4.788451 3.240625 0.000000 2.506930 3.954073 4.334120 2.513179 3.860722 1.543790 5.012189 4.684828 4.600116 0.000000 1.477142 4.455899 3.813455 3.832911 2.474050 2.498564 5.831004 5.110805 3.056486 2.929874 0.000000 5.351726 2.566801 3.897737 3.084768 5.174125 4.595618 1.422126 3.004989 5.839374 5.427871 6.798771 0.000000 4.856731 2.564729 3.096434 3.923228 3.891886 4.587969 3.079299 1.421338 3.585320 6.034822 6.038083 3.646999 0.000000 5.001529 2.622037 2.919959 3.617140 4.451812 4.939508 1.417888 3.630074 5.415752 5.988928 6.445626 2.431052 3.834287 0.000000 4.319197 2.616710 3.758923 2.981269 4.080683 3.387509 3.539630 1.417962 3.784948 4.516117 5.368782 3.604544 2.428217 4.845612 0.000000 6.623809 3.879916 5.043818 4.379279 6.425977 5.920580 2.469570 4.321785 7.155953 6.635610 8.083158 1.409597 4.719149 2.817242 4.917748 0.000000 5.960449 3.877355 4.438097 5.080682 5.010874 5.599883 4.355400 2.470041 4.338698 6.997664 6.998978 4.641723 1.409740 5.130603 2.814685 5.604332 0.000000 6.348734 3.918951 4.334003 4.774183 5.862665 6.196791 2.466865 4.779249 6.817007 7.108557 7.793412 2.810769 4.864417 1.415428 5.891421 2.436587 6.014470 0.000000 5.533743 3.914301 4.927773 4.394742 5.162932 4.667527 4.694697 2.468538 4.508486 5.738614 6.432680 4.608664 2.810249 5.928785 1.414793 5.773038 2.436144 6.875535 0.000000 7.060323 4.420319 5.228473 5.091927 6.725070 6.620959 2.862702 5.070150 7.586701 7.396980 8.530073 2.448839 5.250598 2.453637 5.932110 1.415178 6.233684 1.411188 6.819900 0.000000 6.256793 4.417380 5.211826 5.280551 5.564347 5.640622 5.038177 2.864778 4.755908 6.878980 7.178897 5.063967 2.449250 6.059126 2.452678 6.090149 1.415150 6.940370 1.411589 6.965155 0.000000 3.435088 2.213984 1.106126 3.477539 2.175993 3.956836 2.897507 2.782740 2.787722 5.406023 4.627846 4.238463 2.745658 2.947516 4.112403 5.261369 4.033702 4.288951 5.069480 5.290843 5.046525 0.000000 2.689981 2.166312 1.106477 2.732835 2.136775 3.288154 2.701668 3.506214 3.509838 4.437226 3.994386 4.063470 4.051168 2.665426 4.659214 5.035630 5.435344 3.994731 5.907289 5.016155 6.239646 1.785055 0.000000 2.721493 2.165698 2.748027 1.107173 3.316404 2.153898 2.630173 3.525007 4.509738 2.685167 4.045518 3.257063 4.715517 3.407669 4.047330 4.334127 5.971933 4.453460 5.461178 4.846425 6.292643 3.772249 2.525519 0.000000 3.435372 2.210328 3.474253 1.106180 3.951151 2.180594 2.805703 2.822209 4.619523 2.715281 4.657115 2.825148 4.201030 4.082710 2.767593 4.083476 5.186959 5.041505 4.110973 5.050313 5.160466 4.362941 3.760242 1.773951 0.000000 2.086135 3.524595 2.133563 3.858479 1.110904 3.403579 4.681957 4.269703 2.153553 4.586282 2.641096 5.983300 4.689858 4.861119 5.164253 7.139288 5.808088 6.230863 6.202472 7.253227 6.487341 2.483073 2.331994 4.010776 4.928347 0.000000 2.156514 2.938492 3.373158 2.193443 2.795328 1.119767 4.367214 3.050733 2.910365 2.163489 2.849089 4.894783 4.292501 5.493951 2.771268 6.283349 5.074308 6.765872 3.871846 7.110190 4.908258 4.225726 4.004914 3.084292 2.513615 3.806398 0.000000 2.865532 4.347461 3.554109 4.594566 2.202557 3.657843 5.828768 4.278821 1.105519 4.842752 2.771137 6.872687 4.639894 6.434551 4.637370 8.205497 5.260765 7.845028 5.261609 8.641193 5.549838 3.767104 4.308237 5.232159 5.387590 2.457100 3.320914 0.000000 3.512067 3.665112 2.813886 4.508120 2.196630 4.160547 4.929717 3.401558 1.105626 5.622675 4.053251 6.034806 3.288110 5.381216 4.149435 7.266262 3.942029 6.734128 4.689147 7.577582 4.602755 2.534714 3.743760 5.168998 5.303963 2.510238 3.889316 1.785158 0.000000 2.890033 3.152739 2.971260 3.552947 2.229525 2.971184 4.644949 2.664967 1.101918 4.363336 3.463052 5.476356 3.169180 5.517893 2.871514 6.843111 3.747241 6.879295 3.500564 7.461100 3.897068 3.234884 3.976348 4.448205 4.131871 3.100379 2.349352 1.789592 1.778353 0.000000 2.866382 4.822740 5.042864 3.495840 4.263015 2.214930 6.008996 5.389636 4.784134 1.103759 2.719510 6.458173 6.692270 6.981759 5.093714 7.700301 7.551132 8.151270 6.177528 8.475605 7.333976 6.071441 5.213025 3.742547 3.702895 4.900720 2.486514 4.781235 5.871624 4.559089 0.000000 3.454162 4.185879 4.910900 2.678224 4.664754 2.182122 5.066608 4.766740 5.296535 1.105576 3.990585 5.185015 6.178429 6.176881 4.367975 6.333521 7.050238 7.175214 5.530103 7.249887 6.782361 5.959044 5.062551 2.928138 2.409115 5.498565 2.534856 5.635725 6.278963 4.869315 1.781118 0.000000 2.713611 4.256600 4.473807 2.813384 4.118010 2.186626 5.112202 5.273672 5.145083 1.105839 3.142655 5.597542 6.586283 5.891397 5.321565 6.679633 7.678400 6.934396 6.625639 7.288602 7.703488 5.577464 4.298579 2.524949 3.149672 4.654905 3.089045 5.393892 6.119463 5.095489 1.793940 1.792191 0.000000 2.189572 4.847017 4.354588 4.273684 2.929182 2.805693 6.333870 5.177088 2.930097 3.246866 1.118179 7.211564 6.070330 7.089521 5.207459 8.562074 6.840174 8.464635 6.088624 9.128202 6.852677 5.077574 4.763485 4.718508 4.955220 3.251415 2.708830 2.404632 3.972066 3.137074 2.788056 4.176250 3.759760 0.000000 2.110536 4.967460 3.999236 4.589595 2.596285 3.433270 6.284081 5.665942 3.186606 3.965709 1.105529 7.395303 6.406475 6.694932 6.108637 8.634293 7.388722 8.046698 7.135410 8.929977 7.721991 4.646019 4.081979 4.700005 5.522055 2.287719 3.804700 2.745118 3.995668 3.884579 3.784164 5.045207 4.015220 1.796090 0.000000 2.129903 5.068237 4.571757 4.155198 3.411392 2.818801 6.333095 5.852731 4.129892 2.641509 1.103005 7.202504 6.902531 6.952186 6.014709 8.435997 7.896585 8.229004 7.135218 8.902424 8.005693 5.485500 4.571359 4.182940 4.872622 3.545817 3.329256 3.854567 5.139577 4.439032 2.256080 3.720935 2.630398 1.795157 1.780734 0.000000 5.350076 2.743492 4.264686 2.963272 5.316165 4.345385 2.181101 2.814690 5.802578 5.082279 6.720315 1.096487 3.668841 3.427995 2.966611 2.166760 4.468329 3.906871 3.910051 3.436059 4.580873 4.704910 4.601038 3.391036 2.367250 6.253503 4.462128 6.789237 6.105530 5.253178 6.056858 4.674598 5.424963 6.994533 7.441842 7.096720 0.000000 5.041958 2.744572 2.880285 4.275369 3.898027 5.027579 2.977090 2.180774 3.804781 6.506633 6.262260 3.795905 1.096350 3.316095 3.425949 4.699290 2.165374 4.317947 3.906187 4.929409 3.435351 2.205992 3.695547 4.868838 4.723481 4.489212 4.926367 4.872040 3.310215 3.698109 7.210523 6.755626 6.910236 6.438032 6.473689 7.147145 4.117728 0.000000 4.717888 2.853480 2.528279 3.901048 3.999749 4.984658 2.186042 3.939421 5.040363 6.109734 6.078475 3.433112 4.024483 1.093961 5.268257 3.910872 5.367358 2.162729 6.358704 3.432204 6.410778 2.389455 2.101032 3.645741 4.602294 4.184973 5.585733 5.996621 4.922306 5.355540 7.024605 6.483044 5.954547 6.782872 6.156178 6.642924 4.347685 3.326956 0.000000 4.073833 2.845124 4.058086 2.595190 4.226980 2.858828 3.803915 2.184232 4.125237 3.703556 5.049738 3.748651 3.429860 5.185505 1.094458 5.076469 3.908843 6.218074 2.162961 6.182965 3.432284 4.654960 4.818821 3.655887 2.133523 5.337311 2.241924 4.853553 4.724161 3.220229 4.276173 3.398859 4.571064 4.892075 5.929974 5.525339 2.964619 4.345092 5.648634 0.000000 7.444845 4.739710 6.021144 5.077461 7.338683 6.588235 3.456899 5.001151 7.992958 7.170863 8.876310 2.172999 5.422384 3.913331 5.350365 1.096149 6.127258 3.432931 6.062663 2.181196 6.431740 6.269148 6.059747 5.082792 4.572059 8.113236 6.875682 9.031607 8.138865 7.573355 8.221496 6.714746 7.260424 9.297379 9.503576 9.179093 2.487672 5.532068 5.006993 5.432074 0.000000 6.809250 4.737573 5.107945 6.052486 5.715778 6.585687 5.064888 3.457017 4.988863 8.022602 7.819194 5.389091 2.173159 5.618845 3.910765 6.192386 1.096171 6.390862 3.432545 6.661631 2.180899 4.499593 6.065556 6.882689 6.215095 6.383312 6.089800 5.866707 4.381204 4.541184 8.568526 8.117675 8.667696 7.667193 8.100760 8.766205 5.339123 2.485602 5.776325 5.004942 6.718127 0.000000 7.003370 4.796286 4.937800 5.675702 6.442520 7.025408 3.453312 5.695448 7.445855 7.936393 8.400359 3.907071 5.647649 2.176114 6.884291 3.433464 6.786572 1.096358 7.850338 2.177279 7.819003 4.769278 4.466909 5.261989 6.039738 6.645302 7.647813 8.440915 7.277462 7.631504 8.961645 8.083072 7.672625 9.135874 8.533560 8.836170 5.003128 4.948288 2.477747 7.245190 4.344222 7.043447 0.000000 6.130150 4.790738 5.852110 5.003195 5.948901 5.125726 5.580158 3.454632 5.246327 5.978091 6.893319 5.340564 3.906494 6.879124 2.175942 6.465913 3.433284 7.788456 1.096310 7.619886 2.177825 6.085964 6.805467 6.078501 4.559250 7.010322 4.227855 5.863235 5.536446 4.171192 6.304879 5.637036 6.945897 6.434090 7.680785 7.508517 4.493346 5.002392 7.354827 2.478608 6.616668 4.344230 8.797726 0.000000 8.124053 5.516031 6.292654 6.144894 7.798141 7.680562 3.958509 6.124748 8.668974 8.389142 9.588108 3.443545 6.231775 3.448330 6.943193 2.185100 7.128704 2.181749 7.760490 1.095807 7.855930 6.311169 6.027634 5.845066 6.049290 8.287885 8.181938 9.725474 8.627578 8.547400 9.478730 8.196966 8.233271 10.207698 9.974175 9.928145 4.341247 5.877849 4.335214 7.187944 2.519105 7.476091 2.514830 8.527465 0.000000 7.261620 5.513008 6.272027 6.346643 6.559024 6.642480 6.088249 3.960533 5.619234 7.832924 8.097872 6.029320 3.444019 7.075686 3.447686 6.963777 2.185326 7.887584 2.182420 7.848592 1.095757 6.048263 7.311523 7.370911 6.173480 7.452049 5.837316 6.316273 5.402428 4.754418 8.220315 7.696620 8.702586 7.680080 8.629719 8.934231 5.507590 4.340287 7.431528 4.335916 7.210376 2.519075 8.744871 2.516071 8.680006 0.000000 C20H25N 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 0 254.22069999999985 AuxInfo=1/0/N:9,10,11,20,21,16,18,17,19,12,14,13,15,3,4,5,6,7,8,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:46NCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s6;s1;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3837789 0.2660958 0.2037204 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= 15576 NPrTT= 78331 LenC2= 14311 LenP2D= 45928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.28D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 252 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -830.336510449306 -830.475348520463 -0.138838071157 -830.700811161720 -0.225462641258 -830.700578860743 0.000232300977 -830.705702605955 -0.005123745212 -830.706005603417 -0.000302997462 -830.706043946726 -0.000038343309 -830.706049068519 -0.000005121793 -830.706073511250 -0.000024442731 -830.706073871287 -0.000000360037 -830.706073874665 -0.000000003378 -830.706074178592 -0.000000303927 -830.706074191729 -0.000000013137 -830.706074192249 -0.000000000520 -830.706074192273 -0.000000000024 -830.706074192289 -0.000000000016 -830.706074192 16 8.261668940058e+02 -5.328547135646e+03 1.971205750831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542437. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.15D+02 7.67D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.45D+01 1.57D+00. 138 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.02D-01 5.13D-02. 138 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.98D-05 6.76D-04. 69 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.20D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.19D-12 7.15D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 9.46D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 626 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.134 9.647 213.745 6.934 11.007 194.773 358.034 21.209 372.727 26.371 45.092 399.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5686.500S 2018-01-17T09:39:00.000+01:00 -13.97650 -9.92089 -9.92013 -9.91997 -9.91105 -9.90981 -9.90291 -9.90224 -9.90210 -9.90173 -9.90077 -9.90016 -9.89963 -9.89908 -9.89774 -9.89766 -9.89602 -9.88782 -9.88725 -9.87880 -9.87006 -0.83161 -0.78328 -0.76678 -0.73237 -0.70361 -0.67311 -0.67054 -0.66748 -0.66502 -0.63309 -0.60780 -0.60128 -0.56240 -0.54674 -0.53704 -0.53449 -0.52389 -0.50231 -0.47591 -0.45839 -0.44825 -0.42087 -0.42026 -0.41058 -0.40492 -0.39633 -0.39036 -0.38706 -0.38393 -0.37348 -0.36750 -0.36570 -0.35993 -0.35483 -0.33906 -0.33573 -0.33060 -0.32746 -0.32031 -0.31683 -0.31435 -0.31019 -0.30355 -0.29879 -0.29575 -0.29344 -0.28390 -0.27418 -0.26626 -0.25857 -0.22256 -0.22130 -0.21950 -0.20352 -0.15125 -0.03998 -0.03670 -0.03134 -0.02222 0.06955 0.08190 0.09097 0.09314 0.09921 0.10136 0.10650 0.10744 0.11838 0.12177 0.12659 0.13060 0.13502 0.13648 0.13802 0.13890 0.14440 0.14603 0.14818 0.15539 0.16136 0.16395 0.16848 0.17558 0.18041 0.18529 0.18926 0.19352 0.19543 0.20190 0.20591 0.21394 0.21873 0.22123 0.22466 0.22918 0.23593 0.23913 0.24069 0.25334 0.25860 0.26470 0.27002 0.27381 0.28037 0.28275 0.29349 0.29952 0.30629 0.31191 0.31616 0.31822 0.32755 0.33301 0.34202 0.35099 0.35209 0.35681 0.36700 0.36860 0.37166 0.37360 0.37454 0.38032 0.38360 0.39527 0.40260 0.40769 0.41196 0.41599 0.41818 0.42499 0.42765 0.42970 0.43106 0.43897 0.44263 0.45547 0.46178 0.46786 0.47905 0.48805 0.49138 0.50222 0.50570 0.50770 0.51504 0.53047 0.54213 0.54868 0.57381 0.57786 0.58533 0.60939 0.61525 0.62068 0.62636 0.63243 0.63860 0.65161 0.65914 0.66453 0.68743 0.69049 0.69872 0.72696 0.73115 0.76963 0.78537 0.81666 0.85900 0.87444 0.88399 0.89058 0.90882 0.91560 0.91841 0.93327 0.94621 0.95725 0.97352 0.97848 0.99502 1.01079 1.02252 1.02990 1.04429 1.04890 1.05656 1.06452 1.07391 1.08904 1.09576 1.09768 1.11469 1.13419 1.13754 1.14655 1.16092 1.17738 1.19648 1.21325 1.21964 1.22995 1.25877 1.26844 1.28174 1.30243 1.31543 1.33445 1.35363 1.37825 1.40087 1.46490 1.50744 1.51454 1.54128 1.59730 1.60130 22.32189 22.39745 22.52662 22.56130 22.56615 22.57223 22.58918 22.59474 22.61169 22.64793 22.65868 22.66708 22.68822 22.69322 22.69840 22.70157 22.74399 22.77935 22.78855 22.80091 31.57123 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 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 -0.088152 0.110999 -0.503828 -0.523412 -0.116194 -0.027959 0.429258 0.449281 -0.732474 -0.763803 -0.660279 -0.363943 -0.396438 -0.422650 -0.422445 -0.258275 -0.248630 -0.248993 -0.260800 -0.245918 -0.247559 0.200294 0.210539 0.233789 0.194003 0.199638 0.209841 0.218574 0.217033 0.248526 0.225436 0.211055 0.225867 0.192698 0.217509 0.239114 0.236167 0.231244 0.247913 0.241619 0.222217 0.222524 0.221302 0.222780 0.226346 0.226186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.088152 0.110999 -0.092995 -0.095620 0.083444 0.181882 0.429258 0.449281 -0.048340 -0.101446 -0.010958 -0.127776 -0.165194 -0.174737 -0.180826 -0.036059 -0.026106 -0.027691 -0.038020 -0.019572 -0.021372 0.00000 2.19204261e-01 2.00950898e-01 -1.67451127e-02 2.28134107e+02 9.64718639e+00 2.13745425e+02 6.93366455e+00 1.10069924e+01 1.94773040e+02 -14.5069 -6.8180 -3.9642 -0.0009 -0.0008 0.0005 33.4664 52.4960 60.3304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0267 52.4256 60.3262 67.6837 77.7306 103.0074 131.8239 163.0669 202.3796 203.3530 217.0549 229.3305 245.9298 254.3804 263.6399 292.6715 309.9875 325.7543 364.1221 379.5054 395.8820 402.7432 406.3231 457.1126 464.2303 501.4171 516.8005 537.3179 583.2131 592.2386 616.9028 619.0151 660.7616 686.4614 703.8337 706.7333 713.9017 758.9950 777.0427 831.5605 848.9855 851.2884 857.7070 869.8862 890.1741 905.8284 925.3436 931.4055 950.2955 972.7869 975.4007 986.3308 990.3561 990.6954 992.3758 994.3478 1013.6187 1027.6789 1030.5372 1059.4123 1071.1668 1083.3370 1088.1481 1090.0071 1103.0072 1106.2325 1125.8063 1164.4660 1172.0448 1172.6131 1177.7167 1185.5356 1188.8569 1197.5050 1201.4299 1202.5277 1269.1196 1295.4961 1301.5310 1309.6260 1320.5676 1325.7218 1337.3711 1344.8449 1354.1469 1361.3891 1374.3112 1376.0478 1379.0548 1381.8214 1431.2179 1431.9249 1434.7485 1451.3990 1460.4743 1462.4130 1469.2067 1471.1998 1475.0578 1482.0930 1484.7762 1487.9261 1496.6806 1587.2685 1588.8812 1607.5978 1611.4320 2852.0318 2869.5755 2952.4988 2978.7714 2984.7091 2989.9966 2994.6439 3022.4079 3044.7538 3049.6678 3069.2965 3073.5750 3077.3334 3085.6556 3099.4864 3117.2588 3117.9500 3123.2853 3125.0567 3137.6413 3138.8086 3148.1975 3153.9576 3162.0378 3165.5139 3.7549 3.6039 4.5398 3.5131 3.4194 3.0389 3.4240 1.3599 2.4215 1.3525 2.1046 2.2352 2.9216 2.1429 2.6226 3.7020 3.2057 2.7583 1.7558 2.3689 2.5897 2.7834 2.8195 3.4610 3.3210 2.7038 2.3817 3.0630 3.2100 4.0491 6.3934 6.2692 3.8921 3.2643 1.7150 1.6387 3.5697 1.9126 2.1491 2.3837 1.2943 1.3150 2.4325 1.7951 2.1556 1.5252 1.5533 1.7723 1.7053 1.4462 1.3917 2.0181 3.4233 2.7045 1.5803 1.7151 1.8728 2.4270 2.2638 1.7237 1.9567 2.0153 1.9529 2.1084 1.9205 1.5816 1.7391 2.6640 1.0817 1.0591 2.4444 2.9774 2.2028 1.2672 1.2621 1.7311 1.6674 1.3005 1.7347 1.4320 1.3541 1.3769 1.2451 1.3898 1.4508 1.3643 4.5624 2.1296 2.1630 1.2204 1.4515 1.5828 2.2647 1.1073 1.0721 1.0522 1.0754 1.0730 1.0735 2.0042 2.0693 1.0524 1.0516 5.9018 5.8962 6.0121 5.9925 1.0788 1.0570 1.0826 1.0365 1.0383 1.0587 1.0600 1.0736 1.1015 1.1014 1.0991 1.0993 1.0996 1.0987 1.0981 1.0845 1.0844 1.0870 1.0875 1.0926 1.0933 1.0942 1.0953 1.1009 1.0983 0.0024 0.0058 0.0097 0.0095 0.0122 0.0190 0.0351 0.0213 0.0584 0.0330 0.0584 0.0693 0.1041 0.0817 0.1074 0.1868 0.1815 0.1725 0.1372 0.2010 0.2391 0.2660 0.2743 0.4261 0.4217 0.4005 0.3748 0.5210 0.6433 0.8368 1.4336 1.4154 1.0012 0.9063 0.5006 0.4822 1.0719 0.6492 0.7645 0.9711 0.5497 0.5615 1.0543 0.8003 1.0064 0.7373 0.7836 0.9059 0.9073 0.8063 0.7801 1.1567 1.9782 1.5639 0.9169 0.9991 1.1337 1.5102 1.4165 1.1398 1.3228 1.3935 1.3624 1.4759 1.3766 1.1403 1.2987 2.1283 0.8754 0.8580 1.9976 2.4655 1.8344 1.0707 1.0733 1.4749 1.5823 1.2860 1.7313 1.4471 1.3913 1.4258 1.3121 1.4810 1.5675 1.4897 5.0771 2.3758 2.4236 1.3730 1.7518 1.9121 2.7468 1.3743 1.3474 1.3258 1.3676 1.3683 1.3761 2.5938 2.6878 1.3727 1.3879 8.7606 8.7701 9.1544 9.1681 5.1699 5.1281 5.5602 5.4186 5.4500 5.5767 5.6005 5.7785 6.0165 6.0356 6.1005 6.1189 6.1355 6.1636 6.2156 6.2091 6.2112 6.2475 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