Gaussian 09 GINC-KIMIK2020 CBGUSER 000215347 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23754.inp" -scrdir="/scratch/" chk=000215347.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 000215347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 16 21 17 22 20 23 6 7 11 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 35 13 36 37 14 38 39 15 16 17 18 19 20 40 20 41 42 43 44 45 46 47 48 49 50 1.2148 1.3585 1.4499 1.3959 1.4517 1.3679 1.451 1.5018 1.5009 1.5008 1.5377 1.111 1.1122 1.5379 1.111 1.1113 1.5337 1.1082 1.1049 1.5336 1.1047 1.1085 1.1055 1.1062 1.5412 1.1177 1.1088 1.5316 1.1155 1.1056 1.5179 1.1088 1.1101 1.4851 1.4118 1.4126 1.4118 1.3898 1.3962 1.0885 1.4091 1.0827 1.1005 1.0971 1.0961 1.0943 1.0955 1.0963 1.0937 1.0939 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 16 17 20 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 5 5 5 12 12 34 11 11 11 13 13 36 12 12 12 14 14 38 1 1 13 14 14 16 2 2 15 3 3 15 16 16 20 17 17 20 4 4 18 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 13 15 15 16 17 17 15 18 18 15 19 19 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 121.5463 114.7355 118.1117 110.8981 110.3854 111.0547 109.8786 112.7013 107.7529 109.8693 109.5175 107.0237 109.904 107.8895 112.6347 109.452 109.8783 106.9839 111.1064 109.3895 109.6371 109.5691 110.5491 106.4749 111.0874 109.6885 109.3343 110.5565 109.5919 106.4674 109.8993 110.1824 110.1673 110.1886 110.1781 106.1659 108.8793 108.5408 113.5635 109.3137 110.381 106.0561 111.9284 109.5403 110.3584 109.6497 109.5259 105.6442 110.4202 110.6108 110.3295 109.3935 110.5621 105.4146 121.306 122.6952 115.9694 125.7248 117.8551 116.4182 128.6451 109.9088 121.4302 119.8428 115.9044 124.1289 119.1587 119.899 120.9423 117.2276 119.8271 122.9444 113.4242 124.9607 121.613 110.1366 101.5131 110.6379 110.3546 112.4697 111.2072 109.1965 111.2437 102.1541 111.201 111.3064 111.3946 110.2056 110.2772 101.6326 112.0189 111.125 111.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 21 21 16 16 16 22 22 17 17 17 23 23 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 1 1 13 13 14 14 17 17 14 14 16 16 2 2 15 15 3 3 15 15 16 16 40 40 17 17 41 41 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 21 21 21 17 17 22 22 22 20 20 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 42 43 44 15 19 45 46 47 18 19 48 49 50 8 24 25 8 24 25 9 26 27 9 26 27 12 34 35 12 34 35 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 15 1 15 1 15 16 17 16 17 2 18 2 18 3 19 3 19 20 40 20 40 20 41 20 41 4 19 4 19 4 18 4 18 -0.7901 -179.336 64.8995 -178.179 -60.0667 76.1479 -107.7335 66.4899 -56.6171 -175.5696 179.5527 -0.9736 62.8665 -61.3185 -179.2382 59.8376 -63.0518 179.0984 -176.6484 60.4621 -57.3876 -59.8535 -179.1311 63.0194 177.0177 57.7401 -60.1094 158.0704 39.1645 -78.5153 -78.5065 162.5875 44.9078 -57.4371 63.6586 -179.9314 67.1058 -171.7985 -55.3884 -175.6118 -54.5161 61.894 57.4617 179.9877 -63.6136 175.7788 -61.6952 54.7034 -67.0205 55.5055 171.9042 55.0476 176.6547 -66.5366 -65.9425 55.6646 172.4732 177.0127 -61.3802 55.4284 -55.037 -176.6404 66.5407 -177.0594 61.3371 -55.4817 65.8868 -55.7166 -172.5354 -147.7858 -25.9474 89.9592 -29.3647 92.4738 -151.6197 86.9211 -151.2405 -35.334 71.8348 -49.4014 -165.6447 -49.9408 -171.177 72.5797 -165.4359 73.3279 -42.9154 -79.7683 102.1524 42.1883 -135.891 157.8475 -20.2318 70.4358 -110.0894 -111.5143 67.9604 -0.4078 177.9898 -179.8893 -1.4916 -2.3535 -178.1351 177.1704 1.3887 179.0736 -0.8491 0.4046 -179.5182 -176.09 3.5733 -0.1575 179.5059 -179.5867 0.9198 0.3353 -179.1582 179.5295 -1.0376 -0.1225 179.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 275 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15589 LenP2D= 48038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00244 0.00334 0.00392 0.00490 0.00510 0.00547 0.00734 0.00745 0.01018 0.01285 0.01564 0.01734 0.01768 0.01908 0.02018 0.02056 0.02079 0.02112 0.02124 0.02135 0.02165 0.02320 0.02656 0.02950 0.03511 0.03945 0.04041 0.04261 0.04420 0.04511 0.04721 0.04858 0.04896 0.04983 0.05270 0.05476 0.05520 0.05820 0.06128 0.06606 0.06831 0.07877 0.07960 0.07990 0.08201 0.08462 0.08618 0.08806 0.09070 0.09159 0.09306 0.09918 0.10022 0.10051 0.10568 0.10598 0.10825 0.11953 0.12081 0.12361 0.12830 0.13234 0.14835 0.15742 0.15833 0.15931 0.15952 0.15955 0.16007 0.16009 0.16041 0.16243 0.16261 0.16554 0.16759 0.18015 0.20396 0.21150 0.22295 0.23283 0.23599 0.23829 0.24610 0.24681 0.24970 0.25034 0.25228 0.25683 0.25881 0.27464 0.27590 0.28171 0.28261 0.28501 0.28762 0.29497 0.30921 0.31270 0.31695 0.31848 0.32022 0.32142 0.32180 0.32383 0.32468 0.32511 0.32631 0.32738 0.32767 0.32795 0.32852 0.33010 0.33090 0.33097 0.33148 0.33183 0.33270 0.33814 0.33896 0.34050 0.34095 0.34275 0.34308 0.34358 0.34381 0.34687 0.35012 0.35394 0.35715 0.38121 0.38261 0.38367 0.40194 0.42723 0.44090 0.45383 0.45749 0.47460 0.50241 0.52086 0.52203 0.86125 1.01830 RFO step: Lambda=-6.61028536D-09. 1 2 0.00074857 0.00000058 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.40309 2.63464 2.77917 2.69295 2.79189 2.64382 2.77072 2.81120 2.80915 2.80704 2.91355 2.12241 2.09138 2.91521 2.08741 2.12412 2.92079 2.09307 2.09205 2.92057 2.09233 2.09268 2.09091 2.09777 2.92351 2.08966 2.11958 2.95132 2.09301 2.09029 2.88990 2.09084 2.08060 2.84615 2.72606 2.70802 2.67419 2.65457 2.65669 2.06379 2.67880 2.06440 2.08955 2.08095 2.08261 2.09249 2.09188 2.08002 2.09226 2.09188 2.07801 2.17402 1.98994 2.05229 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-0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00005 0.00008 0.00005 0.00003 0.00006 0.00005 0.00003 0.00006 0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00021 -0.00025 -0.00018 -0.00023 -0.00009 -0.00013 -0.00019 -0.00015 -0.00014 -0.00010 0.00009 0.00002 0.00005 -0.00002 0.00005 -0.00001 0.00008 0.00003 -0.00008 -0.00005 -0.00002 0.00000 -0.00005 0.00007 0.00000 0.00011 -0.00004 0.00005 -0.00006 0.00003 0.00006 -0.00004 -0.00006 -0.00016 2.40311 2.63463 2.77917 2.69295 2.79188 2.64382 2.77073 2.81119 2.80914 2.80706 2.91355 2.12241 2.09138 2.91521 2.08741 2.12412 2.92079 2.09307 2.09205 2.92057 2.09233 2.09268 2.09091 2.09777 2.92350 2.08966 2.11958 2.95137 2.09301 2.09029 2.88990 2.09083 2.08060 2.84611 2.72609 2.70806 2.67419 2.65456 2.65669 2.06378 2.67879 2.06439 2.08955 2.08095 2.08261 2.09249 2.09187 2.08002 2.09226 2.09187 2.07801 2.17403 1.98994 2.05230 1.93851 1.94646 1.96899 1.94083 1.93807 1.88772 1.90250 1.92446 1.86898 1.94125 1.89756 1.93107 1.91587 1.90499 1.87180 1.93164 1.89891 1.90974 1.91068 1.93251 1.87931 1.93521 1.90870 1.89710 1.93207 1.91129 1.87825 1.91920 1.93027 1.90803 1.93012 1.90848 1.86686 1.96786 1.87601 1.94986 1.90349 1.90481 1.85789 1.96582 1.90390 1.93473 1.91109 1.88254 1.86284 1.92323 1.90908 1.90956 1.89451 1.92158 1.90569 2.09853 2.11037 2.07297 2.17071 2.08533 2.02269 2.23529 1.94069 2.10703 2.09836 2.02484 2.15955 2.11325 2.07248 2.09710 2.06877 2.06509 2.14926 2.01823 2.16990 2.09504 1.95586 1.81437 1.92871 1.90743 1.92166 1.93348 1.92857 1.94014 1.84521 1.90832 1.92040 1.92057 1.94223 1.94208 1.83361 1.91405 1.91421 1.91616 0.35147 -2.76951 0.76765 2.82544 -1.38257 1.47696 -1.63390 1.05221 -1.06992 3.12954 3.11155 -0.02540 1.09564 -1.04470 -3.11725 1.03056 -1.09118 -3.13711 -3.04005 1.12139 -0.92454 -1.02511 -3.13666 1.09527 3.05795 0.94640 -1.10486 2.95275 0.85441 -1.17764 -1.13458 3.05026 1.01821 -0.99240 1.10762 -3.12663 1.14997 -3.03319 -0.98426 -3.08624 -0.98622 1.06271 0.98396 3.11929 -1.11786 3.08474 -1.06312 0.98291 -1.15156 0.98377 3.02980 0.94213 3.07881 -1.15328 -1.15085 0.98582 3.03693 3.06300 -1.08351 0.96759 -0.93868 -3.07545 1.15645 -3.06035 1.08607 -0.96521 1.15469 -0.98207 -3.03336 -2.65633 -0.53058 1.51574 -0.57384 1.55191 -2.68496 1.44924 -2.70819 -0.66187 1.28033 -0.80103 -2.88779 -0.84135 -2.92271 1.27372 -2.86217 1.33965 -0.74711 -1.58236 1.50466 0.50786 -2.68831 2.59296 -0.60321 0.76541 -2.27051 -2.32122 0.92604 0.11821 -3.04574 -3.12563 -0.00639 -0.05608 3.05229 -3.10075 0.00762 3.12214 0.00920 -0.00058 -3.11352 3.10798 -0.02215 -0.00167 -3.13181 -3.13024 0.00692 -0.01770 3.11946 3.13097 -0.00578 -0.02267 3.12376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.006207 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 16 21 17 22 20 23 6 7 11 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 35 13 36 37 14 38 39 15 16 17 18 19 20 40 20 41 42 43 44 45 46 47 48 49 50 1.2717 1.3942 1.4707 1.425 1.4774 1.399 1.4662 1.4876 1.4865 1.4854 1.5418 1.1231 1.1067 1.5427 1.1046 1.124 1.5456 1.1076 1.1071 1.5455 1.1072 1.1074 1.1065 1.1101 1.5471 1.1058 1.1216 1.5618 1.1076 1.1061 1.5293 1.1064 1.101 1.5061 1.4426 1.433 1.4151 1.4047 1.4059 1.0921 1.4176 1.0924 1.1057 1.1012 1.1021 1.1073 1.107 1.1007 1.1072 1.107 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 16 17 20 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 5 5 5 12 12 34 11 11 11 13 13 36 12 12 12 14 14 38 1 1 13 14 14 16 2 2 15 3 3 15 16 16 20 17 17 20 4 4 18 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 13 15 15 16 17 17 15 18 18 15 19 19 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 124.5624 114.0151 117.5873 111.0686 111.5242 112.8147 111.2012 111.0423 108.1583 109.0053 110.2639 107.0854 111.225 108.7222 110.6417 109.7712 109.1485 107.2462 110.6752 108.799 109.4199 109.4738 110.725 107.6767 110.8795 109.3605 108.6955 110.6997 109.5088 107.6162 109.962 110.5966 109.3223 110.587 109.348 106.9631 112.7506 107.4882 111.7185 109.0613 109.1364 106.45 112.6295 109.0846 110.8526 109.5007 107.8634 106.7319 110.1946 109.3814 109.4156 108.545 110.0962 109.186 120.2388 120.9126 118.7734 124.3722 119.4799 115.8926 128.0722 111.1934 120.7241 120.2185 116.0236 123.7327 121.0796 118.7439 120.1561 118.5315 118.3242 123.141 115.6366 124.3256 120.0372 112.0629 103.9568 110.506 109.2879 110.1014 110.7815 110.5013 111.1586 105.723 109.3395 110.0303 110.0413 111.2814 111.2734 105.0581 109.667 109.6764 109.7879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 16 16 16 22 22 17 17 17 23 23 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 1 1 13 13 14 14 17 17 14 14 16 16 2 2 15 15 3 3 15 15 16 16 40 40 17 17 41 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 21 21 21 17 17 22 22 22 20 20 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 42 43 44 15 19 45 46 47 18 19 48 49 50 8 24 25 8 24 25 9 26 27 9 26 27 12 34 35 12 34 35 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 15 1 15 1 15 16 17 16 17 2 18 2 18 3 19 3 19 20 40 20 40 20 41 20 41 4 19 4 19 4 18 4 20.1369 -158.6855 43.9824 161.886 -79.214 84.7375 -93.5039 60.2906 -61.2992 179.3133 178.281 -1.4474 62.7694 -59.863 -178.6112 59.0466 -62.5196 -179.7431 -174.1824 64.2514 -52.9721 -58.7346 -179.7174 62.7542 175.2073 54.2245 -63.3039 169.1862 48.9597 -67.4693 -65.0007 174.7728 58.3438 -56.8593 63.4631 -179.1423 65.8879 -173.7897 -56.3951 -176.8283 -56.5059 60.8887 56.3768 178.7223 -64.0484 176.7421 -60.9124 56.3169 -65.9794 56.3661 173.5954 53.9793 176.4015 -66.0788 -65.9395 56.4827 174.0024 175.4962 -62.0816 55.4381 -53.7819 -176.2097 66.2607 -175.3446 62.2275 -55.3021 66.159 -56.2688 -173.7984 -152.2002 -30.4025 86.8413 -32.8818 88.9159 -153.8403 83.0323 -155.17 -37.9262 73.3545 -45.8965 -165.4593 -48.2071 -167.4581 72.9791 -163.9933 76.7557 -42.8071 -90.6504 86.2252 29.1085 -154.0159 148.5705 -34.5539 43.8656 -130.0824 -132.9882 53.0638 6.7678 -174.5094 -179.0878 -0.365 -3.2157 174.884 -177.6647 0.435 178.8897 0.5298 -0.0319 -178.3918 178.077 -1.2732 -0.0957 -179.4459 -179.3475 0.3934 -1.0106 178.7303 179.3881 -0.329 -1.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.483160 0.000000 3.601843 4.912957 0.000000 6.441113 4.571762 4.820738 0.000000 4.084745 4.693552 6.687443 8.749518 0.000000 4.484716 5.327194 7.606491 9.663323 1.501846 0.000000 5.435377 5.799440 7.617455 9.626258 1.500860 2.473095 0.000000 5.724317 5.794823 8.822090 10.281454 2.488121 1.537740 2.928084 0.000000 6.507365 6.238338 8.831891 10.246217 2.487860 2.928511 1.537929 2.511021 0.000000 6.798246 6.730677 9.587213 11.048971 2.937725 2.532853 2.532654 1.533680 1.533600 0.000000 3.159805 4.719425 5.539397 8.326293 1.500783 2.465389 2.474544 3.823850 3.830145 4.346619 0.000000 3.132008 4.162881 4.515984 7.174812 2.474773 3.779007 3.117583 4.922334 4.427218 5.311214 1.541198 0.000000 2.386609 4.143030 3.067881 6.444775 3.768698 4.831604 4.606338 6.101568 5.922276 6.693912 2.546424 1.531633 0.000000 1.214754 3.130687 2.803468 5.674571 4.098245 4.872586 5.268003 6.060422 6.387701 6.944521 3.122850 2.504452 1.517915 0.000000 2.372792 2.496836 2.430329 4.191085 5.104403 5.953764 6.199008 6.937596 7.152554 7.808095 4.369049 3.457455 2.546342 1.485107 0.000000 3.220103 1.358468 3.688535 3.618836 5.287330 6.077781 6.367252 6.782439 7.047089 7.671850 4.938667 4.095450 3.628879 2.578245 1.411835 0.000000 3.365881 3.708779 1.395932 3.682011 6.335545 7.250241 7.330329 8.298723 8.370040 9.113454 5.436501 4.370140 3.168269 2.482197 1.412581 2.400687 0.000000 4.541019 2.268191 4.171235 2.310651 6.582746 7.408090 7.562742 7.996650 8.142446 8.832662 6.289607 5.318137 4.803993 3.859910 2.462748 1.411775 2.777347 0.000000 4.642911 4.167670 2.361232 2.462889 7.459921 8.406110 8.398174 9.333679 9.326590 10.125860 6.687224 5.532530 4.456410 3.794431 2.475886 2.822960 1.389833 2.448997 0.000000 5.099061 3.571916 3.644005 1.367915 7.537103 8.446358 8.471589 9.169642 9.193389 9.969067 7.026839 5.908031 5.116739 4.309964 2.828318 2.421428 2.389417 1.396213 1.409115 0.000000 2.935053 1.449903 5.348856 5.958484 3.449645 3.909970 4.695806 4.426307 5.143963 5.466583 3.635738 3.503722 3.796399 2.904576 3.001711 2.451253 4.400557 3.649300 5.191579 4.855504 0.000000 3.461843 5.518512 1.451684 5.711706 7.092799 7.778609 8.166351 9.082178 9.421629 9.990446 5.857638 5.164090 3.652658 3.138458 3.128922 4.405905 2.398305 5.002507 3.334732 4.557826 5.778040 0.000000 7.354482 5.917917 5.080297 1.450976 9.878621 10.845789 10.717952 11.557911 11.436320 12.298706 9.313013 8.084586 7.197509 6.550245 5.113407 4.836475 4.247678 3.654173 2.861850 2.418052 7.254182 5.938499 0.000000 4.972105 6.313633 8.070803 10.543312 2.185819 1.111019 2.791955 2.181820 3.379836 2.839881 2.761704 4.247499 5.238106 5.435916 6.664951 6.956063 7.884720 8.322444 9.116818 9.283627 4.903618 8.134710 11.668361 0.000000 3.786973 4.828696 7.166183 9.189519 2.123918 1.112160 3.421211 2.178139 3.921004 3.492317 2.661208 3.910892 4.664124 4.387117 5.453858 5.571941 6.769546 6.919853 7.925643 7.962856 3.386872 7.199415 10.377253 1.787392 0.000000 5.523728 5.687267 7.189178 9.126091 2.123975 3.421548 1.110981 3.920349 2.176579 3.490657 2.677553 2.739350 4.259090 5.112787 5.906323 6.103521 6.918895 7.203853 7.914612 8.012016 4.803381 7.903099 10.150771 3.797438 4.233663 0.000000 5.901530 6.744931 8.081678 10.506931 2.184322 2.790578 1.111270 3.378398 2.182288 2.839170 2.769736 3.625980 5.015466 5.817606 6.900322 7.228252 7.963566 8.470236 9.108898 9.308222 5.594074 8.532131 11.541060 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6.678522 1.107299 5.197370 9.739755 8.851136 8.495998 9.531358 10.176956 11.213236 10.921828 9.985989 11.994615 11.609253 6.786792 7.563904 6.121841 6.461781 4.900003 4.083153 5.925705 2.947014 6.733619 7.703055 6.489443 0.000000 3.230075 5.264097 2.142134 6.009753 6.936438 7.812709 7.849356 9.103789 9.140129 9.875325 5.677334 4.837927 3.305655 2.843818 3.065183 4.279418 2.739700 4.993608 3.767845 4.795360 5.656320 1.106973 6.386905 8.207564 7.367252 7.447853 8.236875 8.964106 9.812094 9.869453 9.006149 10.803797 10.267184 5.261858 6.048111 5.155916 5.372349 3.355884 3.104842 6.005404 4.065444 5.689670 6.723814 5.257994 1.806474 0.000000 4.767937 6.646446 2.067754 6.526294 7.806897 8.859398 8.452315 10.163540 9.802697 10.721698 6.513168 5.412984 3.955923 4.083596 4.175221 5.492849 3.335288 6.007818 4.133927 5.452467 7.057639 1.100699 6.532730 9.171820 8.591275 7.869334 8.753190 10.089437 10.957843 10.375761 9.711856 11.670534 11.052717 6.362572 6.739454 5.772769 5.607801 3.993191 3.283414 7.082442 3.991286 6.887108 8.148644 6.788679 1.809025 1.808879 0.000000 7.399745 6.352972 4.879127 2.134004 9.992655 11.096941 10.628372 11.799114 11.351225 12.370770 9.404519 8.201198 7.387593 6.634069 5.251838 5.156814 4.227936 4.099003 2.877545 2.785896 7.681109 5.269533 1.107176 11.918865 10.784212 9.948583 11.458919 11.170300 12.675310 11.951187 10.676344 12.937457 13.155740 9.217632 10.232326 7.651527 8.665463 8.198171 6.835113 4.553392 2.399741 7.828741 8.356944 8.068690 4.539743 5.920810 6.002553 0.000000 7.582855 6.303683 4.865321 2.133749 9.395220 10.616798 9.810679 11.203251 10.423139 11.573013 8.962603 7.658318 7.127843 6.617926 5.207447 5.115683 4.193391 4.068530 2.856200 2.765170 7.521822 5.705386 1.106974 11.454702 10.474738 9.030586 10.672374 10.573356 12.160142 10.901628 9.705118 12.079900 12.375953 8.974473 9.807921 6.978746 7.980911 8.067622 6.496194 4.518203 2.407294 7.449175 8.164509 8.091337 5.267962 6.440199 6.353595 1.810027 0.000000 8.420622 6.725159 6.213098 2.048582 10.476019 11.569954 11.020271 12.057203 11.519869 12.551026 10.126394 8.959048 8.409295 7.640981 6.157628 5.724598 5.348311 4.421921 3.952471 3.325173 8.100417 6.841061 1.099636 12.483914 11.316913 10.337432 11.948849 11.314918 12.944884 12.074258 10.715513 12.979441 13.428197 10.002428 11.047273 8.226687 9.420714 9.335431 7.914713 4.509147 3.706006 8.238012 8.593852 8.682366 6.224343 7.442050 7.606603 1.804138 1.805209 0.000000 0.4356898 0.1202282 0.1092836 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15592 LenP2D= 47840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 271 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.89075128329 -1056.03827635917 -0.147525075880 -1056.21060431848 -0.172327959307 -1055.27645434524 0.934149973239 -1056.18715438742 -0.910700042180 -1056.30022226683 -0.113067879410 -1056.30091598108 -0.000693714251 -1056.30112089553 -0.000204914445 -1056.30115818473 -0.000037289204 -1056.30134053436 -0.000182349622 -1056.30134015664 0.000000377715 -1056.30134109552 -0.000000938881 -1056.30134118653 -0.000000091010 -1056.30134123163 -0.000000045095 -1056.30134123326 -0.000000001636 -1056.30134123338 -0.000000000116 -1056.30134123338 0.000000000002 -1056.30134123 17 1.052163408360e+03 -6.513728346878e+03 2.380842416101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30103970e-01 -7.30754800e-01 -4.61552799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032060308 -0.005012036 0.071260021 0.010606289 0.014513368 0.005441976 0.004597617 -0.004517240 -0.011403008 -0.012910638 0.010739127 -0.002684547 0.013097387 -0.014473435 0.005807918 -0.009619991 0.007192136 -0.000173576 -0.012452724 0.007517209 -0.001047856 0.000430914 0.001304943 0.006389845 -0.000012384 0.001688389 -0.006527141 0.003329964 0.005363845 -0.000054130 -0.007491253 0.013761398 0.006724594 0.004811645 0.002538396 -0.008008137 -0.010586882 -0.016685126 -0.012660721 -0.022990195 -0.008565301 -0.060488068 -0.005288093 0.005728772 -0.000656177 -0.021304985 0.006907706 -0.001495677 -0.000818671 0.001774116 -0.008642897 0.003225304 -0.009880822 0.000265365 -0.004057844 0.006752706 0.000082377 0.006955878 0.004421907 0.003094789 0.001973879 0.011816590 0.001346733 0.002212613 -0.009827439 -0.004981853 -0.001541835 0.013782434 0.000695476 0.004002798 -0.003600499 -0.001704880 0.001640344 -0.000629444 -0.003154781 0.001582511 -0.000140339 0.002414818 0.003632585 -0.004218789 0.002837360 -0.000865386 -0.001324854 -0.001175709 0.001270445 -0.000663304 0.001660751 0.001482553 -0.000838950 -0.001694445 -0.000581207 -0.001500598 0.001224591 0.000308345 0.001120786 -0.000053381 0.000936214 -0.002604780 0.000058408 0.002499602 0.003981259 -0.006894553 0.004706509 -0.002002832 -0.002262682 0.004039358 -0.006508413 -0.000811189 -0.001138089 -0.001564575 -0.000722228 0.003032223 0.001879517 0.001969783 0.001308449 0.003065732 0.004028222 -0.000018847 0.001366088 -0.000291046 -0.003469679 -0.004985076 -0.001357220 0.004943247 0.001296700 0.005059855 0.007876584 -0.000532393 0.001001021 0.003915802 -0.001644171 0.002588887 -0.005515081 -0.001829169 0.007073748 0.002632091 -0.001125074 0.006226003 0.000611799 -0.005928069 0.007173060 -0.004867986 -0.007064895 0.003262487 -0.001820318 -0.005947469 -0.006375541 -0.006371165 -0.004898031 -0.002366645 0.071260021 0.010118061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.32297847260 -1056.32301354168 -0.000035069083 -1056.32301248189 0.000001059789 -1056.32339624754 -0.000383765650 -1056.32339634933 -0.000000101782 -1056.32339662268 -0.000000273357 -1056.32339690627 -0.000000283588 -1056.32339693748 -0.000000031213 -1056.32339693831 -0.000000000824 -1056.32339693842 -0.000000000115 -1056.32339693847 -0.000000000046 -1056.32339694 11 1.051126291478e+03 -6.466274671539e+03 2.357777669548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.15305 0.10383 0.13365 1.17434 0.81420 0.73076 0.63193 0.90588 0.89928 0.82343 0.16840 0.11470 0.08962 1.17429 0.81422 0.72373 0.62433 0.90872 0.86988 0.88037 0.16027 0.11623 0.12485 1.17429 0.81423 0.72356 0.62580 0.89848 0.86832 0.89269 0.14107 0.10529 0.15450 1.17430 0.81428 0.72418 0.61328 0.88304 0.91498 0.85521 0.14770 0.21158 0.06114 1.17434 0.81417 0.73065 0.62927 0.88560 0.81754 0.92535 0.11937 0.09945 0.16727 1.17431 0.81417 0.72362 0.64377 0.85696 0.90783 0.88586 0.11231 0.15346 0.16110 1.17425 0.81411 0.72253 0.68466 0.89256 0.88344 0.90637 0.12530 0.14301 0.16832 1.17466 0.81371 0.78788 0.41426 0.82625 0.75950 0.85667 0.11186 0.16616 0.02155 1.17425 0.81390 0.74016 0.44560 0.88892 0.87877 0.86742 0.03716 -0.07507 0.12176 1.17449 0.81382 0.77131 0.36174 0.85894 0.87558 0.77878 -0.03417 0.01387 0.13575 1.17447 0.81378 0.76488 0.40221 0.92301 0.77032 0.82173 0.00986 -0.00562 0.11523 1.17426 0.81405 0.74217 0.58185 0.88133 0.93198 0.84297 0.15943 0.19502 0.22546 1.17424 0.81402 0.73926 0.55508 0.90448 0.89664 0.86307 0.17466 0.14453 0.26490 1.17447 0.81398 0.77767 0.30883 0.79215 0.89930 0.83781 -0.02708 -0.06149 0.09328 1.17435 0.81425 0.74749 0.71003 0.66524 0.98697 0.98265 0.05008 0.20169 0.21039 1.17439 0.81429 0.74750 0.69328 0.94672 0.83642 0.83965 0.18653 0.13954 0.13983 1.17435 0.81432 0.74881 0.68808 0.83026 0.92509 0.87982 0.14054 0.18639 0.14690 0.51042 0.31318 0.51731 0.27479 0.51999 0.25670 0.50999 0.32393 0.51225 0.28403 0.51380 0.29359 0.51389 0.29416 0.51204 0.28468 0.51558 0.27007 0.51303 0.29773 0.51483 0.23733 0.51177 0.29645 0.51079 0.26482 0.51560 0.25760 0.50963 0.27448 0.50711 0.21068 0.50637 0.21394 0.51049 0.22309 0.50953 0.23461 0.51426 0.26174 0.50836 0.22868 0.51261 0.26487 0.51252 0.24867 0.51361 0.25330 0.51202 0.26668 0.51155 0.26304 0.51276 0.23925 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233145 -0.270637 -0.315355 -0.258350 -0.090252 -0.360244 -0.352534 -0.396899 -0.398234 -0.399682 -0.363002 -0.433379 -0.514547 0.067502 0.107136 0.249900 0.210124 -0.548508 -0.530892 0.391088 -0.543156 -0.518160 -0.534565 0.176398 0.207905 0.223304 0.166077 0.203728 0.192601 0.191953 0.203284 0.214342 0.189236 0.247841 0.191779 0.224395 0.226802 0.215887 0.282216 0.279694 0.266420 0.255860 0.223993 0.262957 0.222528 0.238810 0.233086 0.221299 0.225409 0.247986 0.00000 -2.08757173e-01 -6.82697458e-01 -1.02484163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5306 -1.7352 -2.6049 3.1746 -110.7403 -133.3282 -145.2042 10.6025 6.5386 0.4710 19.0172 -3.5706 -15.4466 10.6025 6.5386 0.4710 -188.6377 25.0734 -79.3709 -33.9708 -7.7787 -65.7424 -22.4992 36.9322 -9.0110 17.3618 -8956.7060 -2306.3433 -1179.1020 -614.2580 298.9708 -637.5268 -3.5104 5.7098 56.5957 -2050.2315 -1794.5071 -637.7652 -20.9097 -43.9318 -242.9379 0 -1056.3233969 8.03E-9 4.105E-6 14.1388414,-2.6546688,-11.4841727,7.8826754,4.861294,0.350186 C01 [X(C18H27N1O4)] -0.2087572 -0.6826975 -1.0248416 @ 0.000003595 0.000000294 0.000005702 -0.000004103 0.000002019 -0.000009119 -0.000009628 -0.000003377 0.000001682 -0.000002788 -0.000000343 0.000001772 0.000002551 0.000007958 -0.000001827 -0.000002669 -0.000004266 -0.000006799 -0.000000188 -0.000001677 0.000002933 -0.000000783 0.000000939 0.000000823 0.000000566 -0.000000501 0.000000761 -0.000000124 -0.000001499 -0.000001179 -0.000001589 -0.000007768 -0.000006431 0.000013718 0.000008812 0.000005395 -0.000015453 -0.000006834 0.000011551 -0.000016554 -0.000007430 -0.000009285 0.000018058 0.000001338 -0.000000090 -0.000001359 0.000007977 0.000007452 0.000003523 -0.000003705 -0.000004058 0.000001646 -0.000001051 0.000005669 -0.000006162 -0.000001012 0.000000788 0.000005436 -0.000000987 -0.000003841 0.000000351 -0.000004111 0.000001345 0.000004664 0.000007860 -0.000002881 0.000000658 0.000001477 -0.000000935 0.000000600 -0.000000156 0.000001428 -0.000000003 -0.000000180 0.000000350 0.000001621 -0.000000523 0.000000638 0.000000237 -0.000000284 -0.000001017 0.000000905 0.000000289 -0.000000555 0.000000186 0.000000025 -0.000000657 0.000000206 -0.000000340 -0.000000331 0.000000571 -0.000000671 -0.000001268 0.000000639 -0.000000879 0.000000307 0.000000307 -0.000000665 -0.000000047 0.000001366 -0.000000228 0.000000335 -0.000000174 0.000000474 0.000001832 -0.000004865 -0.000001026 0.000000661 -0.000000333 -0.000003226 0.000002029 0.000000320 0.000000328 -0.000002089 0.000004409 0.000002368 -0.000001711 -0.000002026 0.000000231 -0.000001800 0.000001923 -0.000000064 0.000000895 0.000000657 0.000002528 -0.000000160 -0.000000265 -0.000000822 -0.000001027 0.000000496 0.000002049 0.000001135 -0.000001043 0.000001371 0.000001276 0.000002138 0.000002384 -0.000000350 -0.000000636 0.000000501 0.000000972 -0.000000340 0.000001283 -0.000000186 -0.000000309 0.000000613 0.000000501 0.000000047 0.000000509 -0.000000588 294.1968999999998 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000215347 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1911.inp" -scrdir="/scratch/" chk=000215347-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 000215347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000085 0.074624 0.024423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2001.0472919711 284 660 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213264 0.000000 3.941619 5.013345 0.000000 6.493994 4.682285 4.890225 0.000000 4.373887 4.856137 6.524357 8.587606 0.000000 4.919193 5.432863 7.703211 9.613444 1.487625 0.000000 5.641508 5.995786 7.142332 9.257015 1.486537 2.452094 0.000000 6.156130 5.970058 8.831989 10.132251 2.499810 1.541782 2.931481 0.000000 6.769079 6.508101 8.335549 9.790055 2.500005 2.928865 1.542660 2.531507 0.000000 7.173169 6.963478 9.343196 10.727829 2.952110 2.539439 2.543194 1.545616 1.545501 0.000000 3.349603 4.737936 5.463926 8.249009 1.485421 2.457842 2.475618 3.825815 3.838800 4.363325 0.000000 3.275629 4.501750 4.177308 7.197952 2.525321 3.839721 3.055625 5.008108 4.418452 5.340228 1.547056 0.000000 2.431979 4.412384 2.961698 6.683228 3.854821 4.957825 4.587149 6.248677 5.952228 6.777858 2.586860 1.561773 0.000000 1.271663 3.158977 2.893412 5.776461 4.231579 5.130812 5.278339 6.321447 6.449580 7.118546 3.183369 2.535109 1.529269 0.000000 2.419376 2.550535 2.477884 4.273908 5.037713 6.037944 5.969581 6.999120 6.943367 7.740561 4.286092 3.382222 2.612352 1.506117 0.000000 3.094929 1.394191 3.758122 3.692416 5.289370 6.139706 6.287379 6.844837 6.987540 7.678511 4.893410 4.234283 3.838512 2.608187 1.442570 0.000000 3.564457 3.777534 1.425048 3.740234 6.149102 7.279337 6.884768 8.254916 7.902849 8.857482 5.313244 4.126872 3.167131 2.538941 1.433022 2.437217 0.000000 4.439271 2.317938 4.215680 2.373974 6.502803 7.391934 7.373431 7.948930 7.937349 8.704096 6.208946 5.416366 5.020419 3.889896 2.483848 1.415119 2.792299 0.000000 4.787757 4.227037 2.400126 2.490679 7.224432 8.366947 7.892662 9.196375 8.758514 9.764189 6.548930 5.338213 4.533808 3.855227 2.502513 2.846014 1.404735 2.445617 0.000000 5.135949 3.642057 3.702274 1.399049 7.369098 8.406130 8.103158 9.047724 8.763884 9.683336 6.926901 5.884091 5.306438 4.379751 2.878105 2.456223 2.425902 1.405860 1.417558 0.000000 2.892100 1.470672 5.548564 6.061391 3.629836 4.014562 4.906154 4.596713 5.421466 5.698343 3.664673 3.859069 4.089948 3.080935 3.145829 2.536344 4.546222 3.700413 5.298507 4.941640 0.000000 4.055785 5.665247 1.477404 5.609271 7.369898 8.393505 8.132270 9.634787 9.404758 10.282986 6.157667 5.084666 3.620612 3.376092 3.255315 4.493775 2.434576 4.980313 3.256742 4.489161 6.194741 0.000000 7.463616 6.029119 5.114008 1.466204 9.622913 10.746925 10.184157 11.329274 10.785590 11.831893 9.184083 7.983418 7.367218 6.639757 5.179277 4.905401 4.283477 3.715386 2.880452 2.450917 7.360854 5.766481 0.000000 5.439944 6.410245 8.211985 10.538468 2.162006 1.123128 2.750102 2.183193 3.354283 2.825338 2.771872 4.252180 5.323343 5.698255 6.771423 7.034991 7.954764 8.334460 9.126585 9.286495 4.996073 8.817850 11.619978 0.000000 4.286640 4.892529 7.500808 9.308840 2.112817 1.106710 3.398498 2.187198 3.930051 3.503128 2.630158 4.020909 4.847691 4.737755 5.679024 5.707489 7.008698 7.001629 8.102605 8.088790 3.430732 8.051946 10.497015 1.793485 0.000000 5.623000 5.921634 6.490356 8.672445 2.117565 3.401582 1.104611 3.928929 2.180093 3.499958 2.671441 2.638122 4.188805 5.021352 5.564487 5.985596 6.297863 6.974972 7.248724 7.546681 5.049346 7.591115 9.491159 3.750274 4.215926 0.000000 6.123497 6.912111 7.656610 10.195601 2.156695 2.746113 1.124038 3.358954 2.186511 2.833148 2.780756 3.517422 4.955935 5.831062 6.702240 7.165991 7.572600 8.313691 8.668281 8.996245 5.765965 8.550825 11.073142 2.565028 3.741575 1.794396 0.000000 6.000680 5.266423 8.611480 9.400055 2.767861 2.168981 3.345447 1.107603 2.815937 2.181088 4.102615 5.083893 6.268011 6.132864 6.598525 6.239082 7.875318 7.236571 8.694069 8.396726 3.982251 9.463764 10.648753 3.093315 2.486638 4.158964 4.046080 0.000000 6.750055 6.647661 9.713727 10.989098 3.449863 2.176629 3.929435 1.107066 3.501076 2.196720 4.626579 5.935268 7.080814 7.080860 7.824567 7.627222 9.132687 8.748516 10.092738 9.907852 5.236393 10.422528 12.229883 2.483737 2.524264 4.972487 4.169504 1.788026 0.000000 7.693715 7.467158 8.926330 10.442471 3.449319 3.925031 2.176742 3.500946 1.107216 2.196410 4.643915 5.064628 6.625746 7.276627 7.738647 7.847324 8.579872 8.731215 9.398773 9.459199 6.453570 10.053814 11.353095 4.161713 4.971758 2.515896 2.486193 3.839272 4.357609 0.000000 6.659298 5.899118 8.080301 9.015299 2.771535 3.348358 2.168249 2.818222 1.107397 2.181286 4.118678 4.478824 5.961859 6.274498 6.540059 6.405816 7.491123 7.226300 8.210379 8.078508 4.953638 9.221769 10.043216 4.046223 4.166983 2.475906 3.094813 2.650352 3.840547 1.787290 0.000000 8.065302 7.510215 10.201420 11.197052 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5.403955 6.237136 4.716214 3.847419 8.276046 5.232393 4.915509 4.681805 5.083436 6.675165 7.230651 7.059922 6.567237 8.110984 7.264542 2.655554 2.787075 3.096877 2.615191 0.000000 3.272142 4.934772 2.211801 6.359458 4.686529 5.911189 5.193247 7.134904 6.535983 7.525005 3.514760 2.189645 1.101005 2.169776 2.737470 4.087770 2.760956 5.046019 4.052950 5.039590 4.866604 3.080968 6.847123 6.274533 5.883945 4.588904 5.562948 7.119341 8.025808 7.092822 6.493003 8.467763 7.872667 3.708199 3.882079 2.609995 2.392110 1.799182 0.000000 5.164191 2.468213 5.307709 2.579431 6.931122 7.699573 7.812149 8.074255 8.191512 8.864818 6.829634 6.182615 5.940384 4.767340 3.463623 2.163718 3.884196 1.092108 3.436860 2.170653 3.888152 6.040891 4.041419 8.709776 7.282277 7.490653 8.811249 7.249928 8.819996 9.005285 7.389122 9.274916 9.789565 6.480084 7.895877 5.378788 7.019134 6.860860 6.049335 0.000000 5.658040 5.319431 2.568277 2.814116 8.092695 9.293727 8.662273 10.155119 9.567017 10.648105 7.353221 6.043076 5.168317 4.687257 3.468298 3.937448 2.150089 3.454626 1.092433 2.212715 6.371969 3.298537 2.612388 10.006043 9.072821 7.936869 9.389359 9.687297 11.075836 10.134805 9.042113 11.334459 11.321766 7.275758 8.082177 5.630934 6.413672 5.973858 4.500640 4.367458 0.000000 3.043533 2.146440 5.297457 6.245469 2.719068 3.411699 3.887813 4.049601 4.475435 4.947670 2.855613 2.969776 3.533240 2.904758 3.094877 2.800211 4.422040 3.988431 5.267803 5.077249 1.105740 6.125762 7.452090 4.400890 3.105270 3.957684 4.792949 3.527017 4.862844 5.468108 4.033375 5.622280 5.718176 2.573959 3.964567 2.401145 3.971466 4.245267 4.290760 4.311577 6.291528 0.000000 3.905024 2.038803 6.607473 6.582441 3.977324 4.080115 5.202173 4.313603 5.423126 5.494533 4.350408 4.734289 5.137633 4.180485 4.173842 3.343557 5.538799 4.272218 6.157622 5.611146 1.101194 7.266927 7.956428 5.129981 3.482731 5.482741 6.098517 3.524338 4.836245 6.480380 4.873994 5.942811 6.352787 3.811794 5.381762 4.195172 5.751599 5.737999 5.924078 4.186534 7.243476 1.799915 0.000000 2.203948 2.124376 5.551610 6.636639 3.771350 3.958581 5.188434 4.789519 5.882143 6.020385 3.513816 3.916558 3.905600 2.823963 3.288703 2.991698 4.716145 4.277285 5.631686 5.440133 1.102071 5.962867 7.887961 4.789082 3.163809 5.424140 5.887140 4.366343 5.296180 6.937004 5.595106 6.726775 6.659801 2.660078 4.429205 3.746884 5.017078 4.298976 4.807665 4.575091 6.676445 1.809654 1.813386 0.000000 4.730473 5.936010 2.134181 5.179977 8.245534 9.249492 9.046421 10.433235 10.252304 11.128891 7.100784 6.029607 4.609459 4.135253 3.704686 4.708965 2.722277 4.919096 3.085890 4.245827 6.678521 1.107299 5.197369 9.739755 8.851136 8.495997 9.531358 10.176955 11.213236 10.921828 9.985989 11.994615 11.609254 6.786791 7.563904 6.121841 6.461780 4.900003 4.083153 5.925705 2.947014 6.733618 7.703055 6.489443 0.000000 3.230075 5.264096 2.142134 6.009752 6.936438 7.812709 7.849356 9.103789 9.140128 9.875325 5.677334 4.837928 3.305655 2.843818 3.065183 4.279417 2.739699 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13.155740 9.217631 10.232326 7.651527 8.665462 8.198171 6.835113 4.553391 2.399741 7.828740 8.356944 8.068690 4.539743 5.920809 6.002554 0.000000 7.582855 6.303683 4.865322 2.133749 9.395220 10.616798 9.810679 11.203251 10.423139 11.573013 8.962603 7.658319 7.127843 6.617926 5.207447 5.115683 4.193391 4.068529 2.856200 2.765170 7.521822 5.705386 1.106973 11.454702 10.474738 9.030586 10.672374 10.573356 12.160142 10.901628 9.705118 12.079901 12.375953 8.974473 9.807921 6.978747 7.980911 8.067623 6.496194 4.518202 2.407294 7.449175 8.164509 8.091337 5.267962 6.440198 6.353596 1.810026 0.000000 8.420622 6.725159 6.213098 2.048583 10.476019 11.569954 11.020271 12.057203 11.519869 12.551026 10.126395 8.959048 8.409295 7.640981 6.157628 5.724598 5.348310 4.421920 3.952471 3.325173 8.100417 6.841062 1.099637 12.483914 11.316913 10.337432 11.948849 11.314918 12.944884 12.074258 10.715514 12.979441 13.428198 10.002428 11.047272 8.226688 9.420713 9.335431 7.914713 4.509147 3.706006 8.238012 8.593852 8.682367 6.224343 7.442049 7.606604 1.804138 1.805208 0.000000 C18H27NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,10,8,9,12,13,6,7,11,18,19,20,14,16,17,15,5,1,4,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:50O1OOONCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s12;s1s13;s14;s2s15;s3s15;s16;s17;s4s18s19;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4356899 0.1202282 0.1092836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15592 LenP2D= 47840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.91975954191 -1056.05819772992 -0.138438188004 -1056.17421855559 -0.116020825668 -1053.92884912106 2.245369434530 -1056.03319305710 -2.104343936049 -1056.30521591396 -0.272022856858 -1056.32068000588 -0.015464091920 -1056.32273693668 -0.002056930801 -1056.32333743271 -0.000600496028 -1056.32335674711 -0.000019314399 -1056.32329290283 0.000063844283 -1056.32329128184 0.000001620990 -1056.32329375197 -0.000002470135 -1056.32329376490 -0.000000012930 -1056.32329387190 -0.000000106996 -1056.32329387978 -0.000000007884 -1056.32329387997 -0.000000000188 -1056.32329388003 -0.000000000057 -1056.32329388003 0.000000000000 -1056.32329388 19 1.051126801412e+03 -6.466275596874e+03 2.357778209611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519749. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.07D+02 8.71D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.17D+02 1.79D+00. 150 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.15D-01 6.36D-02. 150 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.85D-04 8.58D-04. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.15D-08 8.23D-06. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.82D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.30D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.453 -11.894 216.192 -30.305 -5.142 172.910 422.846 -41.163 397.126 -84.761 -16.745 330.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5809.500S 2017-11-24T02:58:37.000+01:00 -18.79857 -18.78559 -18.78160 -18.74956 -13.98339 -9.98673 -9.97701 -9.97327 -9.97124 -9.95518 -9.94773 -9.92911 -9.91865 -9.91139 -9.91092 -9.91020 -9.90681 -9.89795 -9.89776 -9.89313 -9.88785 -9.88695 -9.88693 -0.97490 -0.96128 -0.95676 -0.94128 -0.83535 -0.77943 -0.72562 -0.70820 -0.69401 -0.69176 -0.67381 -0.65309 -0.63898 -0.62314 -0.61563 -0.57206 -0.55561 -0.54752 -0.53726 -0.52183 -0.50036 -0.48559 -0.47924 -0.46188 -0.44142 -0.43713 -0.43404 -0.42976 -0.41886 -0.41144 -0.40717 -0.39770 -0.39689 -0.39614 -0.39188 -0.38512 -0.38105 -0.37554 -0.36943 -0.36007 -0.35754 -0.35282 -0.35077 -0.33948 -0.33784 -0.33037 -0.32748 -0.31120 -0.30066 -0.29894 -0.29743 -0.29461 -0.29349 -0.28894 -0.27667 -0.26733 -0.26497 -0.26233 -0.25185 -0.22370 -0.20299 -0.19521 -0.19162 -0.16126 -0.07902 -0.03643 -0.01466 0.03410 0.04269 0.04950 0.08176 0.08583 0.08844 0.09448 0.09643 0.09901 0.10512 0.10696 0.11020 0.11368 0.12079 0.13102 0.13597 0.13897 0.14794 0.14961 0.15359 0.15730 0.15791 0.16330 0.16381 0.16607 0.16763 0.17077 0.17944 0.18231 0.18511 0.18568 0.19118 0.19188 0.19756 0.20296 0.20582 0.20723 0.20846 0.21204 0.21746 0.22104 0.22793 0.22949 0.23751 0.24261 0.24602 0.25039 0.25475 0.26500 0.26886 0.27747 0.28013 0.28847 0.29375 0.29622 0.30047 0.30347 0.30449 0.30837 0.31997 0.32463 0.33280 0.33882 0.34611 0.35166 0.35444 0.36294 0.36715 0.37038 0.37670 0.38789 0.38926 0.39379 0.40300 0.40889 0.41593 0.41993 0.42707 0.43277 0.43978 0.44307 0.44715 0.44922 0.45577 0.46908 0.47771 0.48132 0.49224 0.49365 0.50068 0.51714 0.51755 0.53419 0.54149 0.55674 0.56199 0.58303 0.59152 0.59462 0.60645 0.62023 0.63204 0.66004 0.67413 0.70135 0.71329 0.72621 0.73814 0.74406 0.78009 0.79043 0.80457 0.82935 0.83646 0.84359 0.85253 0.86738 0.87231 0.87911 0.88586 0.89533 0.90826 0.91702 0.93879 0.95674 0.95852 0.96439 0.97792 0.98382 0.98888 1.00284 1.01619 1.02716 1.04481 1.04805 1.05303 1.06326 1.06646 1.07377 1.08554 1.08951 1.10347 1.10653 1.11762 1.13201 1.13585 1.14430 1.15720 1.16707 1.17230 1.18063 1.18777 1.19955 1.22379 1.22945 1.23984 1.24878 1.27170 1.27583 1.31878 1.33657 1.34633 1.39715 1.44135 1.44393 1.47049 1.60838 1.69670 1.75606 1.79875 1.81771 22.29084 22.48382 22.50574 22.51850 22.52142 22.54675 22.55602 22.58370 22.59002 22.59752 22.61795 22.65968 22.67299 22.67844 22.68395 22.69793 22.70977 22.79065 31.56311 41.52707 41.56810 41.57373 41.58530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233173 -0.270623 -0.315361 -0.258376 -0.090172 -0.360023 -0.352347 -0.396916 -0.398425 -0.399477 -0.363108 -0.433509 -0.514387 0.067422 0.107431 0.249905 0.209712 -0.548542 -0.530934 0.391260 -0.543147 -0.518050 -0.534458 0.176301 0.207866 0.223280 0.166015 0.203701 0.192580 0.191954 0.203287 0.214319 0.189170 0.247893 0.191782 0.224426 0.226805 0.215856 0.282219 0.279703 0.266386 0.255882 0.223997 0.262933 0.222509 0.238782 0.233053 0.221262 0.225370 0.247972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.233173 -0.270623 -0.315361 -0.258376 -0.090172 0.024143 0.036948 -0.000636 -0.003184 0.004012 0.076567 0.017722 -0.016313 0.067422 0.107431 0.249905 0.209712 -0.268840 -0.264548 0.391260 0.199665 0.176293 0.160146 0.00000 3.40432943e-01 5.91269084e-01 -1.04621624e+00 2.80452894e+02 -1.18942815e+01 2.16191781e+02 -3.03046560e+01 -5.14219589e+00 1.72910282e+02 -13.3806 -12.4823 -7.0128 -0.0009 -0.0006 0.0005 5.9191 14.7787 26.6096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9915 14.1539 26.0274 29.9684 41.9890 69.3416 89.4214 97.3589 108.9927 122.6211 128.9961 149.7147 154.8651 177.1389 207.3952 210.9541 212.5683 225.7798 235.7250 244.7198 261.7481 286.3780 293.3491 297.0920 330.4257 336.2777 354.1319 370.0075 391.9048 397.6306 442.7595 447.6252 466.6190 499.9225 506.8079 543.4442 560.3973 610.0078 629.9519 637.2624 650.6179 704.5461 748.2183 771.2400 800.6016 803.3535 838.7301 848.2762 855.1529 855.9808 871.0267 879.5069 883.1456 915.3578 957.3670 958.7460 973.0634 994.3935 1020.5085 1024.9755 1040.0311 1046.1215 1055.4305 1075.0259 1085.8445 1109.6004 1111.1629 1111.3645 1113.4600 1121.5102 1133.6580 1148.0147 1150.3045 1153.0369 1157.0663 1158.1788 1167.9302 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