Gaussian 09 GINC-KIMIK2029 CBGUSER 000218964 EM64L-G09RevD.01 28-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 250.18739999999985 0 1 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32688.inp" -scrdir="/scratch/" chk=000218964.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 000218964 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 13 42 14 15 4 5 8 6 9 10 7 11 12 7 21 22 23 24 13 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 39 40 41 16 17 18 43 19 44 20 45 20 46 47 1.4315 0.9838 1.4603 1.3773 1.5054 1.5044 1.4811 1.5604 1.5408 1.5389 1.5546 1.5426 1.5351 1.5338 1.1018 1.1026 1.1 1.1042 1.5485 1.1132 1.1147 1.0975 1.094 1.0949 1.1004 1.0966 1.0929 1.0937 1.0962 1.0947 1.0936 1.0965 1.0967 1.538 1.1168 1.1101 1.1017 1.3995 1.4109 1.4003 1.0837 1.3908 1.0862 1.3956 1.0902 1.4036 1.0902 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 21 5 5 5 6 6 23 3 3 3 13 13 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 1 1 1 8 8 14 2 2 2 13 13 40 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 21 22 21 22 22 6 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 8 14 39 14 39 39 13 40 41 40 41 41 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 110.401 118.1634 109.9565 117.8001 116.4288 104.6308 113.9596 107.6867 109.9404 110.8952 109.6309 102.6809 113.5438 109.0203 110.1289 111.6127 109.717 106.9915 111.2903 111.0483 111.0412 110.7359 105.7983 106.0288 111.7397 110.3705 111.9665 110.4679 106.3326 107.8393 112.5629 112.3843 109.852 108.1286 105.9889 111.5028 111.2663 111.5529 107.0512 107.4409 107.8024 111.2857 110.7303 111.5593 106.9221 107.8935 108.267 111.2839 111.4896 111.343 107.1651 107.7155 107.6345 111.2824 111.1902 111.6162 107.9707 107.6685 106.9053 109.2983 109.6972 103.0092 112.5666 111.5419 110.2925 103.5542 108.6053 108.9351 111.5812 112.0989 111.6692 125.3721 112.5949 122.0319 118.1447 121.8627 119.9925 118.4004 119.7072 121.8924 120.8608 119.2344 119.9048 120.6008 119.6926 119.7065 119.9613 120.1988 119.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 1 1 1 8 8 8 39 39 39 2 2 17 17 2 2 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 14 15 15 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 14 39 13 40 41 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 25 26 13 25 26 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 23 24 5 23 24 5 23 24 1 14 39 1 14 39 1 14 39 2 40 41 2 40 41 2 40 41 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 -72.6029 51.2617 168.6993 176.966 -64.3239 57.5051 1.6761 -178.7194 -19.8891 100.2246 -137.9329 -156.5038 -36.3901 85.4524 30.8911 -87.9779 149.3748 168.1619 49.2929 -73.3544 -117.9214 3.4128 122.9976 108.2163 -130.4495 -10.8646 0.3547 -121.1119 121.3042 -122.4091 116.1243 -1.4597 116.1884 -5.2782 -122.8621 62.7484 -177.8107 -57.382 179.8297 -60.7293 59.6994 -58.0144 61.4265 -178.1447 -59.0035 59.7771 -179.5662 -172.9275 -54.1469 66.5098 65.4882 -175.7311 -55.0744 -29.4439 -151.6899 90.2108 91.7906 -30.4553 -148.5547 -146.0888 91.6653 -26.4341 179.7151 -60.6966 59.5277 65.2126 -175.1991 -54.9748 -58.0227 61.5655 -178.2101 -172.3408 -51.9341 67.3467 -59.6143 60.7924 -179.9269 62.743 -176.8503 -57.5695 18.208 140.3093 -101.3829 139.8318 -98.0669 20.2409 -102.9395 19.1618 137.4696 -145.1294 92.7133 -31.8854 91.8639 -30.2934 -154.8921 -23.3728 -145.5301 89.8712 -60.3223 -176.9562 56.9454 61.6093 -55.0246 178.877 -173.1085 70.2576 -55.8408 179.6371 -0.4995 0.0679 179.9312 -179.6629 0.3935 -0.0434 -179.987 -0.0681 179.9272 -179.9341 0.0612 0.018 -179.9484 179.9603 -0.006 0.045 179.9863 -179.9502 -0.009 -0.0193 -179.9607 179.9471 0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13535 LenP2D= 42709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00226 0.00269 0.00281 0.00317 0.00364 0.00526 0.00693 0.00919 0.01108 0.01337 0.01405 0.01787 0.02009 0.02032 0.02074 0.02089 0.02092 0.02104 0.02116 0.02125 0.02151 0.02767 0.02904 0.03915 0.04262 0.04623 0.04817 0.04968 0.05136 0.05263 0.05327 0.05346 0.05421 0.05465 0.05487 0.05499 0.05559 0.05573 0.05663 0.05778 0.05993 0.06107 0.06408 0.06714 0.06934 0.07156 0.07244 0.07501 0.07779 0.09696 0.09816 0.10815 0.12161 0.12922 0.13270 0.13433 0.15298 0.15672 0.15772 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16054 0.16057 0.16103 0.16331 0.17035 0.17112 0.17833 0.20263 0.21984 0.22000 0.22271 0.22608 0.23636 0.24533 0.25005 0.25314 0.25389 0.26666 0.27023 0.28221 0.28361 0.28687 0.28812 0.28990 0.29752 0.31066 0.31696 0.32110 0.32403 0.32857 0.33140 0.33307 0.33393 0.33487 0.33498 0.33646 0.33845 0.33951 0.34055 0.34084 0.34116 0.34233 0.34247 0.34325 0.34370 0.34385 0.34446 0.34543 0.34791 0.34802 0.35132 0.35236 0.35498 0.35621 0.37259 0.40350 0.41273 0.41727 0.44991 0.45317 0.45897 0.47199 0.49372 0.50588 RFO step: Lambda=-3.76779862D-07. 1 2 3 0.00199364 0.00000158 0.00000000 0.00000109 0.00000064 0.00000064 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 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.78481 1.87700 2.79808 2.65714 2.86153 2.83855 2.77942 2.96242 2.94556 2.92994 2.93183 2.95155 2.92204 2.91993 2.08627 2.08958 2.08750 2.08981 2.94558 2.08879 2.09956 2.08978 2.09018 2.08782 2.08842 2.08846 2.09146 2.09009 2.08980 2.08622 2.09011 2.08775 2.08966 2.89296 2.08201 2.08977 2.09249 2.67721 2.67794 2.67319 2.06679 2.66229 2.06864 2.66822 2.07097 2.67763 2.07063 2.06906 1.86379 2.06396 1.93809 2.08563 2.08504 1.79848 1.99276 1.92015 1.91641 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3.14110 3.14007 -0.00125 0.00146 -3.14041 -3.14134 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.008024 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.487580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 13 42 14 15 4 5 8 6 9 10 7 11 12 7 21 22 23 24 13 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 39 40 41 16 17 18 43 19 44 20 45 20 46 47 1.4737 0.9933 1.4807 1.4061 1.5143 1.5021 1.4708 1.5676 1.5587 1.5505 1.5515 1.5619 1.5463 1.5452 1.104 1.1058 1.1047 1.1059 1.5587 1.1053 1.111 1.1059 1.1061 1.1048 1.1051 1.1052 1.1068 1.106 1.1059 1.104 1.106 1.1048 1.1058 1.5309 1.1018 1.1059 1.1073 1.4167 1.4171 1.4146 1.0937 1.4088 1.0947 1.412 1.0959 1.4169 1.0957 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 21 5 5 5 6 6 23 3 3 3 13 13 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 1 1 1 8 8 14 2 2 2 13 13 40 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 21 22 21 22 22 6 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 8 14 39 14 39 39 13 40 41 40 41 41 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 106.7871 118.2564 111.0442 119.4981 119.464 103.0451 114.1767 110.0165 109.8021 111.1484 108.5966 100.3983 113.7332 111.9294 110.7235 111.1579 108.7349 105.75 111.217 109.9683 112.4768 110.2539 107.2011 103.9921 112.1322 108.9148 112.8105 110.6957 108.2264 114.9166 109.6635 112.5284 107.0393 105.8568 106.3386 112.1379 109.6872 111.3203 107.0755 108.2916 108.1589 111.012 110.3624 110.769 108.4523 107.7459 108.4027 110.431 111.1771 111.5992 107.3747 108.041 108.0573 109.9284 110.3886 111.8669 108.4472 107.2698 108.8297 109.5743 110.1235 104.7314 113.9591 109.8702 108.1686 105.8053 110.4669 109.1669 110.334 110.3391 110.6173 124.0246 115.5446 120.4298 119.1769 121.1021 119.7207 119.658 118.9145 121.4275 120.8835 119.1223 119.9942 120.5425 119.3909 120.0666 119.3091 120.3584 120.3325 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 42 42 42 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 1 1 1 8 8 8 39 39 39 2 2 17 17 2 2 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 14 15 15 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 14 39 13 40 41 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 25 26 13 25 26 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 23 24 5 23 24 5 23 24 1 14 39 1 14 39 1 14 39 2 40 41 2 40 41 2 40 41 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 -78.1296 47.9779 164.0636 175.0949 -65.4904 56.3556 3.826 -176.5255 -14.8024 104.223 -133.3936 -160.2071 -41.1817 81.2017 34.0062 -84.2674 152.0058 179.4242 61.1506 -62.5762 -125.4308 -4.8266 113.3139 92.0593 -147.3365 -29.1961 -11.0147 -133.3989 108.0086 -133.0369 104.5789 -14.0136 106.7836 -15.6006 -134.1931 70.6226 -170.5453 -50.8779 -174.2513 -55.4192 64.2482 -52.5335 66.2986 -174.034 -60.6524 59.6272 179.6865 -174.1369 -53.8573 66.202 64.972 -174.7484 -54.6891 -39.2288 -161.4146 78.8305 81.2309 -40.9549 -160.7098 -157.7945 80.0197 -39.7352 -178.0713 -58.9893 61.7348 69.7719 -171.1461 -50.4221 -52.6274 66.4546 -172.8213 -169.34 -49.7472 71.5973 -57.9664 61.6263 -177.0291 64.1695 -176.2377 -54.8931 31.7541 153.4901 -85.0701 153.3294 -84.9346 36.5051 -87.08 34.6561 156.0958 -172.2264 63.8846 -57.677 65.7386 -58.1504 -179.712 -47.3979 -171.2869 67.1516 -57.2514 -176.7537 60.7077 66.3407 -53.1616 -175.7002 -171.1601 69.3376 -53.201 179.7614 -0.0137 0.1292 -179.6458 -179.755 0.2853 -0.0929 179.9474 -0.0595 179.9848 179.7187 -0.237 -0.0145 -179.9494 179.9443 0.0093 -0.0458 179.9718 179.9095 -0.0729 0.0832 -179.9344 -179.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.742190 0.000000 3.614644 3.965430 0.000000 4.853540 4.411773 1.505377 0.000000 4.348860 5.318000 1.504388 2.464801 0.000000 6.039194 5.940677 2.426431 1.560373 2.467037 0.000000 5.741101 6.335359 2.388887 2.487213 1.554604 1.533835 0.000000 2.431500 2.872790 1.481051 2.557212 2.537728 3.785917 3.777706 0.000000 5.305408 4.447118 2.554238 1.540812 3.417984 2.539442 3.598445 2.948183 0.000000 5.133858 4.155152 2.458012 1.538852 3.661841 2.552574 3.552535 3.264397 2.517011 0.000000 4.790745 5.848490 2.548850 3.286437 1.542566 3.270992 2.539060 3.006567 3.604699 4.728806 0.000000 4.082966 5.707603 2.474904 3.739738 1.535139 3.764595 2.555683 3.139885 4.831844 4.606528 2.516745 0.000000 1.431466 2.356002 2.448804 3.584258 3.481383 4.809888 4.679786 1.548528 4.242040 3.729853 4.252634 3.476543 0.000000 2.428718 1.460314 3.303820 3.930117 4.631748 5.328543 5.561068 2.567366 4.471047 3.505976 5.497128 4.803134 1.538010 0.000000 4.009974 1.377349 5.135738 5.311005 6.560568 6.857699 7.442880 4.173037 5.201775 4.774373 7.111372 7.012785 3.666224 2.434806 0.000000 4.889127 2.467249 5.770791 5.811780 7.239070 7.284798 7.942073 5.065608 5.902279 4.920505 8.006095 7.625604 4.371225 2.880669 1.399481 0.000000 4.747139 2.319669 6.001743 6.110967 7.367273 7.668038 8.310379 4.897340 5.666476 5.766533 7.665689 7.927597 4.650207 3.675918 1.410862 2.458366 0.000000 6.190679 3.704551 7.078619 6.976558 8.564274 8.436052 9.209148 6.374872 6.912060 6.018095 9.282273 9.010980 5.753842 4.278266 2.401708 1.400309 2.808581 0.000000 6.074348 3.604627 7.258803 7.218269 8.664172 8.758345 9.517268 6.237150 6.709210 6.713080 8.987097 9.256931 5.959189 4.836816 2.406546 2.814886 1.390805 2.423682 0.000000 6.697486 4.147989 7.733685 7.605157 9.202857 9.109183 9.927192 6.877068 7.273384 6.827624 9.723678 9.745138 6.428119 5.084103 2.776549 2.431749 2.427313 1.395584 1.403585 0.000000 6.719618 6.440755 3.193658 2.212950 3.346871 1.101784 2.186343 4.584762 3.262064 2.545175 4.320613 4.426673 5.396374 5.711128 7.233911 7.461606 8.137519 8.555954 9.137548 9.331485 0.000000 6.746275 6.546101 3.193382 2.210481 3.086200 1.102572 2.183087 4.378798 2.517235 3.317714 3.406807 4.507948 5.597928 6.127347 7.421367 7.935753 8.076554 9.017325 9.133683 9.567909 1.758140 0.000000 6.558643 7.281735 3.330656 3.372930 2.212151 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5.072853 4.598912 4.662680 4.997261 5.168938 5.759948 5.906855 6.182464 2.566177 3.514922 4.984753 4.123485 3.927185 5.193008 2.974256 2.559684 3.781015 1.786575 1.794036 0.000000 6.007396 7.085473 3.511305 4.225160 2.206551 3.765287 2.893913 4.172008 4.685497 5.656521 1.106028 2.711503 5.169341 6.283924 8.329635 8.884183 9.236662 10.222852 10.524290 10.980964 4.755151 3.598978 2.620032 3.760351 4.966129 3.728322 5.434582 5.378477 4.028922 6.194589 5.796059 6.342337 0.000000 4.563414 5.896205 2.842043 3.775132 2.215945 4.007655 3.525344 2.895972 3.937359 5.189162 1.105875 2.836050 3.991860 5.294801 7.231152 7.995313 8.014335 9.356704 9.368750 9.982069 5.105224 3.933129 3.774306 4.354854 3.604586 2.156102 4.382036 4.857769 3.228199 5.433043 5.543235 5.969478 1.782346 0.000000 5.774085 6.385335 2.868299 3.069967 2.219854 2.813553 2.756439 3.553289 3.094755 4.616641 1.103982 3.500917 4.932886 5.919980 7.568594 8.277867 8.280398 9.544339 9.542576 10.125711 3.875292 2.370494 2.835217 3.825378 4.002660 3.245697 3.909331 3.718163 2.317292 5.147938 5.053428 5.136726 1.788401 1.788462 0.000000 5.520934 6.530249 3.470160 4.585371 2.186355 4.237619 2.783014 4.191947 5.680703 5.542747 2.794468 1.106040 4.469174 5.321631 7.657288 7.866260 8.837663 9.204892 10.038104 10.211802 4.977787 4.695644 2.814786 2.860444 5.242334 4.123984 6.293790 6.462650 5.454213 6.020283 5.231358 6.435136 2.523394 3.252658 3.770511 0.000000 4.472691 5.053261 2.712931 3.929630 2.191306 4.016559 2.819148 3.351247 5.243742 4.465520 3.497974 1.104789 3.218732 3.732108 6.065426 6.146377 7.332069 7.473039 8.465035 8.536353 4.614363 4.809013 3.433967 2.459940 4.367424 3.698636 5.659912 6.071556 5.338861 4.776758 4.000346 5.470702 3.758751 3.823931 4.369215 1.793655 0.000000 3.848689 5.332443 2.904791 4.354325 2.210758 4.620098 3.528910 2.983062 5.257915 5.272877 2.746934 1.105801 3.027678 4.181820 6.587864 6.989477 7.707817 8.390877 8.990029 9.301144 5.501730 5.109408 3.965469 3.702508 4.083614 2.757149 5.585463 6.234514 5.030746 5.432429 5.147323 6.294549 2.973266 2.607916 3.803859 1.781096 1.797766 0.000000 2.052132 3.355742 2.809264 4.214256 3.268123 5.101817 4.475875 2.193380 5.103099 4.576495 4.194748 2.702251 1.101752 2.146935 4.575585 5.006056 5.732536 6.415110 6.989634 7.290538 5.827532 5.818124 5.312822 4.398700 3.078156 2.521719 5.028623 6.129128 5.234671 4.306389 4.470467 5.678381 4.841503 3.898259 4.992164 3.718483 2.472498 2.246048 0.000000 3.423712 2.135516 2.800204 3.414493 3.892591 4.467552 4.371052 2.797518 4.527826 2.861813 5.228238 3.957227 2.177870 1.105859 2.821165 2.918596 4.143332 4.278966 5.184177 5.249271 4.767721 5.427868 5.440140 3.991462 3.074046 3.825455 4.384146 5.280872 5.175792 2.450622 2.537165 3.875464 6.038998 5.320309 5.665781 4.967565 3.303136 4.177285 2.550842 0.000000 2.730675 2.120169 4.127419 5.017721 5.095983 6.150716 5.886261 3.542958 5.917107 4.582489 6.267575 4.766466 2.179019 1.107299 2.737171 2.826804 4.046436 4.169100 5.068313 5.127721 6.551507 7.046838 6.895877 5.521567 3.815359 4.314623 5.560968 6.777216 6.438029 3.939431 4.344568 5.565602 7.033400 6.084942 6.859577 5.773094 4.112449 4.604269 2.444621 1.819726 0.000000 0.993265 2.286243 4.145942 5.044975 5.214883 6.443305 6.430998 2.774452 5.221293 5.148543 5.741184 5.264003 2.000934 2.524246 3.486676 4.546926 4.054054 5.781033 5.402270 6.148295 7.149514 6.987436 7.371925 6.561615 2.626973 3.015603 4.561905 6.214538 5.438613 4.350755 5.502034 6.053904 6.652694 5.139585 6.179958 6.325769 5.202115 4.715089 2.855292 3.545520 2.856548 0.000000 4.852278 2.777912 5.152736 5.453961 6.269421 6.498228 6.550897 5.009390 6.416360 4.375735 7.627634 6.218760 4.113537 2.590063 2.191820 1.093700 3.456217 2.175155 3.925394 3.444307 6.514859 7.497802 7.609934 5.983218 4.988578 6.018994 6.064824 6.977859 7.236793 3.733434 3.943377 5.045386 8.431905 7.693391 8.016650 7.161214 5.392813 6.399012 4.503701 2.402539 2.348519 4.670658 0.000000 4.641351 2.571522 5.781755 5.713656 7.260423 7.244977 7.902742 4.961446 5.554217 4.988917 7.972442 7.813702 4.757074 4.048270 2.169466 3.442087 1.094676 3.918603 2.188921 3.453949 7.523013 7.799949 8.969719 7.937256 4.103456 5.671692 4.578660 6.037789 6.277138 3.895185 5.545824 5.327042 9.042425 7.690026 7.987183 8.911531 7.543197 7.685903 5.802161 4.563911 4.482648 3.738355 4.350483 0.000000 7.045294 4.655066 7.393688 7.373861 8.584548 8.386546 8.671031 7.277853 8.162170 6.019738 9.936447 8.650518 6.491864 4.966870 3.431814 2.170494 3.920014 1.095913 3.437103 2.177562 8.176537 9.359626 9.721904 8.060772 7.035060 8.310274 7.708438 8.497333 9.116493 5.356422 5.646028 6.319722 10.776825 10.039896 10.200064 9.564911 7.801405 8.881122 6.971173 4.795792 4.692978 6.653297 2.490184 5.014457 0.000000 6.925957 4.555548 7.864832 7.585336 9.352683 8.993317 9.749532 7.267518 7.522110 6.492965 10.225191 9.879523 6.939683 5.879794 3.433662 3.927485 2.168085 3.436627 1.095731 2.182670 9.013309 9.619896 10.836335 9.615939 6.460776 8.086321 6.623087 7.760190 8.395468 5.485604 6.873631 6.557740 11.282420 10.060626 10.198048 10.956628 9.435115 9.870442 7.893942 6.185171 6.067435 6.060280 5.021122 2.517440 4.346494 0.000000 7.884399 5.328145 8.522230 8.279811 9.905998 9.484695 10.078300 8.194765 8.640089 6.924838 11.060986 10.229585 7.619156 6.230105 3.925017 3.450244 3.445602 2.180625 2.184833 1.094901 9.301039 10.300810 11.163357 9.673654 7.631080 9.166258 7.954465 8.847565 9.620037 6.080168 6.921505 6.993227 12.028791 11.057231 11.150759 11.235649 9.545989 10.367615 8.361300 6.279658 6.153208 7.212370 4.346325 4.361533 2.513197 2.518852 0.000000 0.6099562 0.1763039 0.1603610 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= 247 247 247 248 248 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13588 LenP2D= 42909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.71D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 248 249 249 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.548757056860 -867.718728631771 -0.169971574911 -867.977006541693 -0.258277909922 -867.986191958984 -0.009185417292 -867.999852767858 -0.013660808874 -868.001211242137 -0.001358474279 -868.001250687858 -0.000039445721 -868.001256604359 -0.000005916501 -868.001265143752 -0.000008539393 -868.001265391647 -0.000000247895 -868.001265538800 -0.000000147154 -868.001265762389 -0.000000223588 -868.001265769093 -0.000000006705 -868.001265769246 -0.000000000153 -868.001265769339 -0.000000000093 -868.001265769340 -0.000000000001 -868.001265769 16 8.643005655847e+02 -5.326902113917e+03 1.941603144482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30273550e-01 -2.25220472e-01 -8.05790527e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012346069 0.011607940 0.026431912 -0.008537188 0.006418083 0.006353036 -0.006659890 0.012294666 -0.012333870 -0.000649571 -0.004355980 -0.000379724 -0.002110515 -0.005351944 0.001792482 -0.001169019 -0.001146349 -0.005773503 -0.002155346 -0.003241118 0.007383713 -0.006634489 -0.011295988 0.001675600 0.003578061 0.001687789 -0.001223322 0.001450037 -0.001767233 -0.000989871 0.000715450 0.002221226 -0.001340131 0.001053897 -0.000094371 0.002742363 -0.003241651 -0.007064192 0.001898152 -0.008604222 0.000295426 -0.001357379 0.003711271 0.012982670 -0.002536372 -0.002754927 -0.002769618 0.001913982 0.001018379 -0.003257484 -0.000423517 0.002165049 -0.010415166 -0.001129043 0.008648782 0.007097724 -0.005135921 0.008884711 -0.002862187 -0.005080956 0.000808793 -0.002154710 -0.000549244 0.001928736 0.002395184 -0.001313494 -0.001633395 0.002898903 0.000609512 0.002061926 -0.000653960 0.002138425 -0.003942509 -0.002049435 0.005575980 0.000477490 -0.007045131 0.000276440 0.005219613 -0.000274719 -0.001937864 -0.001958996 -0.003407775 -0.006542463 -0.002851873 0.005574551 0.000600718 0.000187572 0.001265663 -0.005282886 -0.003533851 -0.002233780 0.003800191 -0.000272711 -0.002594788 -0.008935824 -0.006805615 0.001909343 0.003253693 0.003043960 0.003758123 0.002995773 -0.000265804 0.001620565 -0.006449821 -0.007332538 0.003414766 0.002368657 -0.000286757 -0.005675542 -0.001557049 0.004205259 0.004291303 0.002971894 0.003085707 0.003705237 -0.011661421 0.002379563 -0.001330678 0.009080068 -0.001677016 -0.002573447 0.003497546 0.004903986 0.000833722 -0.004509106 -0.004637288 -0.003924801 0.002562785 -0.002134407 0.004590395 0.001087611 0.000719241 -0.003819042 -0.000347739 0.002589567 0.002612913 -0.001540795 0.004666456 -0.002116753 -0.002679216 0.026431912 0.005160812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.020970080226 -868.021008737606 -0.000038657380 -868.021213527326 -0.000204789720 -868.021213797780 -0.000000270454 -868.021214152041 -0.000000354261 -868.021214234401 -0.000000082360 -868.021214253157 -0.000000018756 -868.021214253376 -0.000000000219 -868.021214253445 -0.000000000069 -868.021214253439 0.000000000006 -868.021214253 10 8.634859829754e+02 -5.321174819704e+03 1.939216752088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796193 -18.748629 -13.974813 -9.967318 -9.950031 -9.944280 -9.933016 -9.932832 -9.910480 -9.910270 -9.909697 -9.908313 -9.905546 -9.902925 -9.887545 -9.887218 -9.879313 -9.877950 -9.877523 -9.871886 -0.970964 -0.916789 -0.835905 -0.775080 -0.720890 -0.714521 -0.693230 -0.678844 -0.656462 -0.644957 -0.615861 -0.611210 -0.605705 -0.560010 -0.558720 -0.547285 -0.523154 -0.498508 -0.487718 -0.464369 -0.443664 -0.437596 -0.426704 -0.421958 -0.419040 -0.406890 -0.401592 -0.392012 -0.383392 -0.377822 -0.375728 -0.367598 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85946 0.94518 0.91854 1.07832 1.18283 1.17400 0.30163 0.43072 0.42179 1.13229 0.85940 0.93582 0.92459 1.09477 1.16559 1.17596 0.28456 0.39620 0.35675 1.15929 0.83099 0.80883 0.80479 0.92664 1.18430 0.92206 0.11060 0.36417 0.12198 1.17449 0.81400 0.73858 0.45116 0.87771 0.86534 0.76724 0.00250 -0.01296 -0.05284 1.17448 0.81399 0.73802 0.45623 0.77980 0.86879 0.87065 -0.03564 -0.01221 -0.05456 1.17430 0.81415 0.72235 0.65836 0.85878 0.91753 0.88347 0.09665 0.24717 0.15945 1.17430 0.81414 0.72480 0.64365 0.90787 0.89753 0.85348 0.25732 0.15329 0.08158 1.17430 0.81416 0.73041 0.64440 0.85941 0.87383 0.91106 0.10679 0.16464 0.10981 1.17427 0.81421 0.72577 0.70944 0.91750 0.88414 0.89991 0.24533 0.17009 0.21603 1.17428 0.81417 0.72602 0.71099 0.90341 0.88739 0.91141 0.20851 0.19082 0.22079 1.17426 0.81426 0.72393 0.70010 0.90319 0.88238 0.91920 0.21529 0.16511 0.24628 1.17426 0.81422 0.72567 0.71026 0.92014 0.91318 0.87284 0.24312 0.23244 0.14798 1.17447 0.81386 0.74286 0.58098 0.84134 0.79047 0.90610 0.05550 0.05584 0.18118 1.17440 0.81409 0.74561 0.64446 0.83296 0.91674 0.84109 0.12089 0.13707 0.11325 1.17448 0.81405 0.77856 0.28708 0.80635 0.88480 0.83681 -0.00697 -0.05085 0.06737 1.17432 0.81417 0.74845 0.51970 0.88998 0.89345 0.85342 0.15511 0.06277 0.23409 1.17435 0.81413 0.74965 0.54533 0.86176 0.93601 0.83006 0.11476 0.18978 0.17884 1.17442 0.81412 0.75498 0.53478 0.85363 0.93301 0.81310 0.05996 0.14564 0.13744 1.17443 0.81417 0.75756 0.51346 0.86601 0.91209 0.82164 0.14597 -0.01410 0.20505 1.17439 0.81420 0.75257 0.52959 0.87450 0.90858 0.82833 0.16508 0.03146 0.17901 0.51548 0.25946 0.51654 0.26327 0.51490 0.26804 0.51460 0.26885 0.51417 0.27798 0.51355 0.27091 0.51225 0.27555 0.51057 0.26742 0.51243 0.26482 0.51244 0.24431 0.51139 0.27837 0.51064 0.28566 0.51049 0.27714 0.51161 0.27144 0.51392 0.26368 0.51039 0.27717 0.51050 0.27276 0.51252 0.26980 0.52037 0.24233 0.51073 0.25336 0.51297 0.25181 0.48212 0.16960 0.51643 0.23226 0.51246 0.24031 0.51606 0.25976 0.51593 0.25647 0.51566 0.25558 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444828 -0.325952 -0.233652 0.374769 0.400473 -0.532207 -0.507961 -0.388819 -0.756694 -0.747789 -0.744005 -0.754108 -0.142596 -0.340568 0.408334 -0.345466 -0.394673 -0.221065 -0.196278 -0.257712 0.225061 0.220189 0.217059 0.216551 0.207845 0.215549 0.212199 0.222008 0.222755 0.243250 0.210232 0.203701 0.212376 0.216954 0.222401 0.212447 0.216740 0.217679 0.237296 0.235908 0.235224 0.348279 0.251317 0.247230 0.224183 0.227602 0.228765 0.00000 -4.31309126e-01 -5.87179189e-01 -6.02796915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0963 -1.4925 -1.5322 2.4035 -115.3092 -120.1915 -128.2136 -2.0912 -5.1464 -7.0315 5.9289 1.0466 -6.9755 -2.0912 -5.1464 -7.0315 54.6102 -4.5513 12.0927 38.9521 5.4611 -18.1106 10.9974 -7.1864 3.9067 -2.6854 -6444.1150 -1476.1891 -1705.7369 812.8349 69.1320 797.6620 -231.6361 274.7084 -270.4358 -1283.6789 -1322.8748 -575.8887 -29.1544 79.4902 279.9529 0 -868.0212143 5.311E-9 2.628E-5 4.4079784,0.7781354,-5.1861137,-1.554743,-3.8261885,-5.2277801 C01 [X(C17H27N1O2)] -0.4313091 -0.5871792 -0.6027969 @ 0.000081339 0.000040081 0.000041808 -0.000063779 0.000048772 -0.000029905 -0.000038870 0.000014863 -0.000087985 -0.000025980 0.000003999 0.000061439 0.000028662 -0.000000735 -0.000034712 -0.000024583 0.000022506 0.000006968 0.000021099 -0.000023975 0.000005021 -0.000060776 -0.000063402 -0.000038669 0.000036535 0.000026933 0.000061932 0.000061100 -0.000027082 0.000012583 0.000009642 0.000000492 0.000014354 0.000027839 -0.000011235 0.000010574 -0.000001985 -0.000087388 -0.000047164 -0.000031274 0.000065265 0.000042342 0.000023429 -0.000001655 0.000012910 -0.000019240 -0.000006754 0.000005767 -0.000016073 0.000024333 0.000020126 -0.000004979 -0.000014658 0.000005580 0.000028289 -0.000011483 -0.000028202 0.000022674 0.000001339 -0.000013025 0.000007339 -0.000012791 0.000017132 -0.000006023 -0.000010335 -0.000005662 0.000006594 0.000015260 0.000011904 -0.000015670 -0.000015108 0.000007412 -0.000003342 0.000036257 -0.000052640 0.000001495 -0.000030717 0.000012897 0.000022356 0.000010828 0.000017773 -0.000006050 -0.000013249 -0.000013141 -0.000007076 0.000002604 -0.000011377 0.000013465 0.000003264 -0.000015949 -0.000022748 -0.000001596 -0.000009300 -0.000003546 0.000013152 -0.000003565 -0.000009715 0.000004161 0.000003510 0.000014978 0.000005020 0.000003618 -0.000011718 0.000007657 -0.000016249 -0.000013971 -0.000014335 0.000002694 -0.000020471 -0.000001998 0.000002731 0.000050495 0.000016815 0.000004338 -0.000051466 -0.000004347 -0.000009527 -0.000000464 -0.000023520 0.000005439 -0.000004019 -0.000008421 0.000017452 -0.000001866 0.000022163 -0.000004163 -0.000006653 0.000002359 0.000013685 0.000002970 0.000003928 0.000001558 0.000002001 -0.000006303 0.000002555 0.000004026 0.000006101 -0.000002958 0.000006012 -0.000007066 -0.000001908 250.18739999999985 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000218964 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22532.inp" -scrdir="/scratch/" chk=000218964-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 000218964 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000073 0.059280 0.025184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.4508728648 254 588 254 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 47 47 47 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 0 250.18739999999985 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787641 0.000000 3.810183 3.770788 0.000000 4.951353 4.182178 1.514256 0.000000 4.658131 5.148979 1.502096 2.486523 0.000000 6.205488 5.629967 2.412905 1.567647 2.440038 0.000000 5.969707 5.889621 2.346179 2.481942 1.551458 1.545159 0.000000 2.477992 3.003378 1.470806 2.578670 2.567676 3.790813 3.762242 0.000000 5.305492 4.627014 2.579907 1.558722 3.494855 2.557877 3.696635 3.032658 0.000000 5.228822 3.619524 2.510805 1.550458 3.684105 2.572016 3.468276 3.295283 2.524866 0.000000 5.187654 6.106831 2.565992 3.284933 1.561892 3.139010 2.561537 3.172322 3.669308 4.750554 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8.256435 8.910580 6.518095 6.995969 5.731705 9.495449 8.970200 6.087304 4.919283 2.443101 2.831767 1.408825 2.441329 0.000000 6.808477 4.233513 7.480161 7.308228 8.871643 8.561477 9.115515 7.111326 7.689245 6.010552 10.010046 9.189923 6.529917 5.157683 2.830116 2.458689 2.453847 1.411962 1.416939 0.000000 6.974603 6.023166 3.263892 2.220141 3.396807 1.104006 2.216006 4.640153 3.193124 2.582050 4.215023 4.603116 5.636566 5.623776 6.615752 6.824612 7.399114 7.773480 8.276213 8.454645 0.000000 6.765391 6.376372 3.071619 2.205483 2.913334 1.105758 2.189331 4.291206 2.527960 3.396993 3.044670 4.385425 5.612718 6.037681 7.233427 7.731539 7.913237 8.807981 8.963466 9.380700 1.778639 0.000000 6.850822 6.969302 3.332831 3.437712 2.217804 2.220641 1.104660 4.673144 4.441564 4.493784 2.697272 2.999078 5.581853 6.119042 7.918095 8.155862 8.918547 9.343853 10.008242 10.209925 2.762697 2.434528 0.000000 6.086211 5.792800 2.726800 2.941956 2.177690 2.195051 1.105877 4.112622 4.380954 3.468054 3.489697 2.635329 4.663174 4.833816 6.585968 6.618813 7.707542 7.770933 8.707421 8.744841 2.444327 3.079835 1.790925 0.000000 2.736033 2.617036 2.116402 2.605016 3.427896 4.060330 4.415586 1.105339 2.606291 3.099618 3.892453 4.205283 2.158970 2.790191 3.874362 4.917504 4.452908 6.175755 5.812207 6.563183 4.816571 4.476936 5.358120 4.802601 0.000000 2.571380 3.894002 2.156358 3.292651 2.713909 4.298378 4.131316 1.111041 3.460941 4.276244 2.783032 3.190367 2.147193 3.496481 5.277009 6.178826 6.012466 7.537571 7.399114 8.077773 5.277682 4.583442 4.860357 4.653214 1.774017 0.000000 4.828835 3.983565 2.959033 2.225239 4.140981 3.537506 4.569158 2.909509 1.105866 2.734559 4.355783 5.414835 4.191080 4.468569 4.810153 5.827713 5.018861 6.840045 6.167842 6.998113 4.106845 3.626273 5.403029 5.144104 2.116577 3.386050 0.000000 6.359971 5.397133 3.513024 2.194228 4.307487 2.753166 4.162187 4.111564 1.106075 2.810360 4.457806 5.790114 5.478908 5.675304 6.066767 6.844986 6.332709 7.757023 7.309619 7.975217 3.076855 2.534525 4.798825 4.822877 3.637992 4.564003 1.778950 0.000000 5.414585 5.282864 2.798718 2.214162 3.345864 2.850123 3.750497 3.143486 1.104826 3.500509 3.045274 4.797276 4.687905 5.355945 6.298008 7.206619 6.696008 8.328338 7.890489 8.642299 3.697296 2.494351 4.304890 4.629345 2.890396 3.206239 1.791788 1.790456 0.000000 4.591162 2.639184 2.779614 2.203189 4.184648 3.537591 4.307011 3.049670 2.815926 1.105144 5.208200 5.058740 3.543291 2.943944 3.056926 3.624186 3.733419 4.636660 4.720173 5.114727 3.674920 4.292522 5.375368 4.295537 2.616320 4.095207 2.575139 3.254278 3.798830 0.000000 5.464376 3.871080 2.761499 2.194939 3.704797 2.770773 3.293012 3.702474 3.495653 1.105164 5.016397 4.457830 4.110187 3.509423 4.229277 4.260019 5.182565 5.236093 6.003557 6.035748 2.588316 3.789707 4.320553 2.945554 3.767592 4.718836 3.788104 3.788454 4.367515 1.793290 0.000000 6.225328 4.421305 3.478144 2.201315 4.536106 2.877506 4.077472 4.273612 2.727573 1.106751 5.461192 5.673147 5.072854 4.598912 4.662679 4.997261 5.168938 5.759948 5.906856 6.182464 2.566176 3.514921 4.984753 4.123485 3.927185 5.193008 2.974256 2.559685 3.781015 1.786575 1.794035 0.000000 6.007396 7.085473 3.511305 4.225161 2.206551 3.765287 2.893914 4.172008 4.685498 5.656522 1.106028 2.711503 5.169341 6.283924 8.329635 8.884184 9.236663 10.222852 10.524290 10.980965 4.755151 3.598978 2.620032 3.760351 4.966129 3.728322 5.434583 5.378477 4.028922 6.194589 5.796059 6.342337 0.000000 4.563414 5.896205 2.842043 3.775132 2.215945 4.007655 3.525344 2.895973 3.937359 5.189163 1.105875 2.836050 3.991861 5.294801 7.231152 7.995314 8.014336 9.356704 9.368750 9.982069 5.105224 3.933130 3.774306 4.354854 3.604586 2.156102 4.382036 4.857769 3.228199 5.433043 5.543235 5.969477 1.782346 0.000000 5.774085 6.385335 2.868299 3.069968 2.219853 2.813552 2.756439 3.553289 3.094755 4.616641 1.103982 3.500917 4.932886 5.919980 7.568593 8.277867 8.280399 9.544339 9.542576 10.125711 3.875292 2.370494 2.835216 3.825378 4.002659 3.245697 3.909332 3.718163 2.317292 5.147938 5.053428 5.136726 1.788401 1.788462 0.000000 5.520933 6.530248 3.470160 4.585372 2.186355 4.237619 2.783014 4.191948 5.680703 5.542747 2.794468 1.106040 4.469175 5.321630 7.657287 7.866260 8.837663 9.204891 10.038104 10.211802 4.977787 4.695644 2.814787 2.860444 5.242334 4.123984 6.293790 6.462650 5.454213 6.020283 5.231358 6.435136 2.523395 3.252658 3.770510 0.000000 4.472690 5.053261 2.712931 3.929630 2.191306 4.016559 2.819148 3.351247 5.243743 4.465521 3.497974 1.104788 3.218733 3.732108 6.065426 6.146378 7.332070 7.473039 8.465036 8.536353 4.614363 4.809013 3.433968 2.459940 4.367424 3.698635 5.659912 6.071556 5.338861 4.776758 4.000346 5.470702 3.758752 3.823932 4.369215 1.793655 0.000000 3.848688 5.332442 2.904791 4.354326 2.210758 4.620097 3.528909 2.983062 5.257916 5.272877 2.746935 1.105801 3.027678 4.181819 6.587864 6.989477 7.707817 8.390877 8.990029 9.301143 5.501730 5.109408 3.965470 3.702508 4.083614 2.757149 5.585463 6.234514 5.030747 5.432428 5.147322 6.294548 2.973267 2.607916 3.803859 1.781096 1.797765 0.000000 2.052132 3.355742 2.809264 4.214256 3.268123 5.101817 4.475874 2.193380 5.103099 4.576495 4.194748 2.702251 1.101753 2.146935 4.575585 5.006057 5.732537 6.415110 6.989635 7.290538 5.827531 5.818123 5.312822 4.398700 3.078155 2.521719 5.028623 6.129128 5.234671 4.306388 4.470467 5.678380 4.841503 3.898259 4.992163 3.718483 2.472498 2.246047 0.000000 3.423711 2.135516 2.800203 3.414493 3.892590 4.467552 4.371052 2.797517 4.527827 2.861813 5.228238 3.957226 2.177870 1.105859 2.821165 2.918597 4.143333 4.278967 5.184178 5.249271 4.767721 5.427868 5.440140 3.991462 3.074047 3.825455 4.384146 5.280872 5.175792 2.450622 2.537165 3.875464 6.038998 5.320308 5.665780 4.967564 3.303135 4.177284 2.550842 0.000000 2.730675 2.120169 4.127419 5.017721 5.095983 6.150716 5.886261 3.542958 5.917107 4.582489 6.267576 4.766466 2.179019 1.107299 2.737171 2.826804 4.046436 4.169100 5.068314 5.127721 6.551507 7.046838 6.895877 5.521567 3.815360 4.314622 5.560968 6.777217 6.438029 3.939431 4.344568 5.565602 7.033400 6.084942 6.859577 5.773094 4.112449 4.604269 2.444621 1.819725 0.000000 0.993265 2.286243 4.145941 5.044974 5.214883 6.443305 6.430997 2.774452 5.221292 5.148543 5.741184 5.264002 2.000933 2.524246 3.486676 4.546926 4.054054 5.781032 5.402270 6.148294 7.149514 6.987436 7.371925 6.561615 2.626973 3.015603 4.561905 6.214538 5.438613 4.350755 5.502033 6.053903 6.652694 5.139585 6.179958 6.325768 5.202115 4.715089 2.855292 3.545519 2.856548 0.000000 4.852278 2.777912 5.152736 5.453962 6.269421 6.498228 6.550897 5.009390 6.416361 4.375734 7.627634 6.218759 4.113537 2.590063 2.191820 1.093700 3.456217 2.175155 3.925395 3.444307 6.514859 7.497802 7.609934 5.983218 4.988579 6.018994 6.064825 6.977860 7.236794 3.733434 3.943376 5.045386 8.431905 7.693392 8.016650 7.161214 5.392813 6.399012 4.503702 2.402539 2.348519 4.670658 0.000000 4.641351 2.571522 5.781755 5.713656 7.260423 7.244977 7.902742 4.961446 5.554217 4.988916 7.972442 7.813702 4.757073 4.048270 2.169466 3.442087 1.094676 3.918603 2.188921 3.453949 7.523012 7.799949 8.969719 7.937256 4.103456 5.671692 4.578660 6.037790 6.277139 3.895185 5.545824 5.327042 9.042425 7.690026 7.987183 8.911531 7.543197 7.685903 5.802161 4.563911 4.482648 3.738355 4.350483 0.000000 7.045294 4.655066 7.393688 7.373861 8.584548 8.386546 8.671031 7.277853 8.162170 6.019738 9.936448 8.650518 6.491864 4.966871 3.431815 2.170493 3.920014 1.095913 3.437104 2.177562 8.176537 9.359626 9.721903 8.060772 7.035061 8.310273 7.708438 8.497334 9.116493 5.356421 5.646028 6.319722 10.776825 10.039897 10.200064 9.564911 7.801405 8.881122 6.971173 4.795793 4.692979 6.653297 2.490184 5.014457 0.000000 6.925957 4.555548 7.864832 7.585336 9.352683 8.993317 9.749531 7.267518 7.522109 6.492964 10.225191 9.879523 6.939682 5.879794 3.433662 3.927485 2.168084 3.436627 1.095730 2.182670 9.013308 9.619896 10.836335 9.615939 6.460776 8.086321 6.623086 7.760190 8.395468 5.485605 6.873630 6.557740 11.282420 10.060625 10.198048 10.956627 9.435114 9.870441 7.893942 6.185171 6.067435 6.060280 5.021123 2.517440 4.346494 0.000000 7.884399 5.328145 8.522230 8.279810 9.905997 9.484695 10.078299 8.194765 8.640089 6.924838 11.060987 10.229585 7.619155 6.230106 3.925017 3.450244 3.445602 2.180625 2.184833 1.094901 9.301039 10.300810 11.163357 9.673654 7.631081 9.166258 7.954464 8.847565 9.620037 6.080168 6.921504 6.993226 12.028791 11.057231 11.150759 11.235649 9.545989 10.367615 8.361300 6.279658 6.153208 7.212370 4.346325 4.361533 2.513197 2.518853 0.000000 C17H27NO2 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 0 250.18739999999985 AuxInfo=1/0/N:9,10,11,12,20,18,19,16,17,6,7,8,14,13,15,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,15.3/rA:47OONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6099563 0.1763039 0.1603610 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= 15225 NPrTT= 75967 LenC2= 13588 LenP2D= 42909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.71D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 248 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.589983592012 -867.751922711892 -0.161939119880 -867.996105094599 -0.244182382707 -868.006359752824 -0.010254658226 -868.019335389884 -0.012975637060 -868.020660391221 -0.001325001337 -868.020696030144 -0.000035638922 -868.020701313773 -0.000005283629 -868.021074788351 -0.000373474578 -868.021075211354 -0.000000423003 -868.021075265079 -0.000000053726 -868.021075614988 -0.000000349908 -868.021075622989 -0.000000008002 -868.021075623455 -0.000000000466 -868.021075623479 -0.000000000024 -868.021075623477 0.000000000002 -868.021075623 16 8.634866209805e+02 -5.321175893746e+03 1.939217324277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 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= 32385 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714520. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.77D+02 9.16D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 5.77D+01 1.94D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.32D-01 5.82D-02. 141 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.13D-05 5.19D-04. 66 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.05D-09 9.40D-06. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.60D-13 7.12D-08. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.19D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.840 -25.054 165.130 -3.631 1.689 177.863 357.915 -55.309 267.972 -4.753 -3.187 341.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5041.400S 2017-11-28T16:03:53.000+01:00 -18.79620 -18.74862 -13.97477 -9.96733 -9.95003 -9.94427 -9.93299 -9.93283 -9.91048 -9.91025 -9.90969 -9.90831 -9.90555 -9.90292 -9.88753 -9.88720 -9.87931 -9.87795 -9.87752 -9.87188 -0.97096 -0.91678 -0.83589 -0.77508 -0.72088 -0.71451 -0.69323 -0.67885 -0.65646 -0.64495 -0.61586 -0.61121 -0.60570 -0.56001 -0.55872 -0.54729 -0.52315 -0.49850 -0.48772 -0.46436 -0.44365 -0.43760 -0.42670 -0.42195 -0.41903 -0.40689 -0.40158 -0.39201 -0.38339 -0.37782 -0.37572 -0.36759 -0.36014 -0.35547 -0.34699 -0.33993 -0.33648 -0.33316 -0.32822 -0.32412 -0.32011 -0.31543 -0.31314 -0.30483 -0.29806 -0.28706 -0.28413 -0.27951 -0.27337 -0.27091 -0.26811 -0.26490 -0.22897 -0.21556 -0.19697 -0.14999 -0.04047 -0.02829 0.03141 0.06507 0.08075 0.08371 0.09397 0.09418 0.09695 0.10098 0.10448 0.10669 0.11571 0.12065 0.12297 0.12640 0.13109 0.13364 0.13535 0.13733 0.14068 0.14606 0.15075 0.15394 0.15618 0.15859 0.16220 0.16725 0.17164 0.17995 0.18577 0.18712 0.19308 0.19689 0.20639 0.21169 0.21270 0.21403 0.21726 0.21949 0.23271 0.23438 0.24690 0.24949 0.25338 0.26554 0.26970 0.27618 0.28192 0.28474 0.29069 0.29680 0.30492 0.31271 0.31809 0.32860 0.33405 0.33566 0.35319 0.35558 0.35853 0.36227 0.36678 0.36842 0.37134 0.37752 0.38251 0.39064 0.39729 0.39767 0.40143 0.40619 0.41218 0.41560 0.42123 0.42833 0.43627 0.44153 0.44297 0.45170 0.45714 0.45996 0.46911 0.48016 0.49135 0.49595 0.51182 0.51952 0.52514 0.55679 0.56521 0.58109 0.60060 0.60617 0.61071 0.61512 0.62176 0.63877 0.65266 0.66341 0.68086 0.69594 0.70979 0.72759 0.78028 0.78417 0.80725 0.82244 0.85467 0.88056 0.90306 0.91319 0.91767 0.93126 0.93363 0.93998 0.95129 0.95784 0.97529 0.98977 0.99833 1.00849 1.01168 1.02687 1.04555 1.05083 1.05351 1.07820 1.09177 1.10801 1.11565 1.12626 1.13754 1.14150 1.14719 1.15757 1.16657 1.17734 1.19950 1.20655 1.20720 1.22676 1.24380 1.25588 1.27713 1.29742 1.31062 1.32123 1.33235 1.35155 1.37829 1.41554 1.44838 1.48413 1.50908 1.59619 1.74480 1.84502 22.27712 22.47029 22.50695 22.52901 22.55201 22.55992 22.61179 22.62552 22.63135 22.64436 22.65010 22.66707 22.67714 22.69176 22.70042 22.71184 22.76884 31.59422 41.52863 41.58025 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444818 -0.325876 -0.233692 0.374983 0.400286 -0.532179 -0.507799 -0.388374 -0.756589 -0.747878 -0.744006 -0.754099 -0.142852 -0.340443 0.407894 -0.345475 -0.394501 -0.221100 -0.196160 -0.257740 0.225001 0.220126 0.217019 0.216523 0.207757 0.215458 0.212176 0.221968 0.222734 0.243313 0.210221 0.203696 0.212347 0.216953 0.222397 0.212430 0.216768 0.217643 0.237291 0.235929 0.235193 0.348294 0.251330 0.247303 0.224182 0.227574 0.228793 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 O O N C C C C C C C C C C C C C C C C C -0.096524 -0.325876 -0.233692 0.374983 0.400286 -0.087052 -0.074257 0.034840 -0.099711 -0.090648 -0.092308 -0.107259 0.094439 0.130678 0.407894 -0.094145 -0.147198 0.003082 0.031414 -0.028947 0.00000 -1.65293774e-01 -8.39457870e-01 4.02500811e-01 2.36839503e+02 -2.50535979e+01 1.65130114e+02 -3.63098104e+00 1.68864706e+00 1.77863327e+02 -21.4401 -12.9702 -0.0005 -0.0004 0.0003 6.1966 20.9672 23.7484 35.6424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7899 23.4061 35.3802 53.2580 78.9474 104.5606 117.0466 132.6971 151.7580 176.8635 203.9004 224.3538 236.5141 248.4518 255.7574 278.7072 291.9879 300.9062 305.7597 310.0711 344.6350 363.7565 392.5349 395.1883 407.0658 410.8344 420.9698 439.7454 477.5552 500.6079 501.7196 512.9023 555.2667 584.2678 609.5549 630.5221 690.9667 691.4059 733.3977 756.9704 795.8622 818.6522 822.8047 830.5415 850.0358 887.9859 891.3137 904.4939 907.7369 922.8488 929.6998 937.7260 953.9409 961.5125 964.0134 982.4053 984.0633 985.0842 1009.7274 1021.5392 1022.3328 1025.4300 1073.0972 1078.9924 1086.7537 1106.1316 1121.0506 1166.4485 1167.7759 1172.9601 1178.1269 1191.8998 1196.8046 1212.2870 1220.4644 1238.2135 1240.5080 1257.9130 1267.7236 1272.9825 1310.8719 1312.5153 1317.9810 1324.9340 1350.6444 1359.9774 1367.4056 1373.8289 1383.0476 1386.1196 1388.0982 1389.4561 1442.6010 1451.5167 1454.8082 1457.7687 1458.9382 1462.4351 1471.6877 1474.2079 1477.5760 1480.2943 1480.9408 1487.1770 1489.0847 1493.2020 1592.9179 1611.2803 2949.3920 2970.0854 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